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 1aka_1_A 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 SQSYAHNMGL 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 0.000 174.178 174.600 -0.703 0.000 1.055 3 S CA 0.000 57.765 58.200 -0.725 0.000 1.107 3 S CB 0.000 62.543 63.200 -1.095 0.000 0.593 4 S N 0.458 115.733 115.700 -0.707 0.000 2.694 4 S HA 0.351 4.965 4.470 0.239 0.000 0.211 4 S C 0.409 174.771 174.600 -0.396 0.000 1.328 4 S CA -0.607 57.357 58.200 -0.394 0.000 1.236 4 S CB -1.276 61.791 63.200 -0.221 0.000 1.121 4 S HN 0.673 nan 8.310 nan 0.000 0.517 5 W N 0.399 121.445 121.300 -0.423 0.000 2.374 5 W HA 0.102 4.905 4.660 0.239 0.000 0.288 5 W C 0.930 177.050 176.519 -0.665 0.000 1.218 5 W CA -0.052 56.811 57.345 -0.804 0.000 1.245 5 W CB -0.248 28.258 29.460 -1.591 0.000 1.126 5 W HN 0.651 nan 8.180 nan 0.000 0.545 6 W N 0.215 121.714 121.300 0.332 0.000 3.123 6 W HA 0.139 4.943 4.660 0.240 0.000 0.383 6 W C 2.167 178.722 176.519 0.060 0.000 1.102 6 W CA 0.260 57.692 57.345 0.145 0.000 1.865 6 W CB -0.627 28.887 29.460 0.090 0.000 1.111 6 W HN -0.224 nan 8.180 nan 0.000 0.621 7 S N 0.151 116.012 115.700 0.269 0.000 2.400 7 S HA -0.313 4.300 4.470 0.239 0.000 0.232 7 S C 1.379 176.084 174.600 0.176 0.000 1.025 7 S CA 1.807 60.116 58.200 0.182 0.000 0.993 7 S CB -1.022 62.251 63.200 0.121 0.000 0.808 7 S HN 0.674 nan 8.310 nan 0.000 0.478 8 H N 0.192 119.331 119.070 0.116 0.000 2.547 8 H HA 0.522 5.221 4.556 0.239 0.000 0.266 8 H C 0.738 176.136 175.328 0.116 0.000 0.988 8 H CA 0.199 56.306 56.048 0.098 0.000 1.147 8 H CB -0.340 29.473 29.762 0.084 0.000 1.365 8 H HN 0.353 nan 8.280 nan 0.000 0.589 9 V N 1.719 121.416 119.914 -0.363 0.000 2.470 9 V HA 0.102 4.365 4.120 0.239 0.000 0.276 9 V C -0.225 175.831 176.094 -0.063 0.000 1.040 9 V CA -0.488 61.687 62.300 -0.210 0.000 1.008 9 V CB 0.787 32.506 31.823 -0.173 0.000 0.990 9 V HN 0.447 nan 8.190 nan 0.000 0.477 10 E N 5.082 125.262 120.200 -0.034 0.000 2.318 10 E HA 0.331 4.825 4.350 0.239 0.000 0.265 10 E C -0.285 176.305 176.600 -0.017 0.000 1.069 10 E CA -0.871 55.524 56.400 -0.008 0.000 0.893 10 E CB 1.424 31.129 29.700 0.008 0.000 1.076 10 E HN 0.830 nan 8.360 nan 0.000 0.414 11 M N 1.871 121.466 119.600 -0.009 0.000 2.246 11 M HA 0.165 4.788 4.480 0.239 0.000 0.350 11 M C 0.065 176.357 176.300 -0.013 0.000 1.406 11 M CA 0.205 55.498 55.300 -0.013 0.000 1.089 11 M CB 0.532 33.129 32.600 -0.005 0.000 1.782 11 M HN 0.487 nan 8.290 nan 0.000 0.457 12 G N 5.402 114.190 108.800 -0.020 0.000 2.572 12 G HA2 0.538 4.642 3.960 0.239 0.000 0.261 12 G HA3 0.538 4.642 3.960 0.239 0.000 0.261 12 G C -2.500 172.391 174.900 -0.014 0.000 1.197 12 G CA -1.150 43.938 45.100 -0.020 0.000 0.870 12 G HN 0.662 nan 8.290 nan 0.000 0.548 13 P HA 0.256 nan 4.420 nan 0.000 0.269 13 P C -2.194 175.100 177.300 -0.011 0.000 1.209 13 P CA -0.914 62.180 63.100 -0.009 0.000 0.776 13 P CB 0.151 31.846 31.700 -0.009 0.000 0.876 14 P HA 0.220 nan 4.420 nan 0.000 0.278 14 P C -0.850 176.448 177.300 -0.002 0.000 1.238 14 P CA -0.216 62.883 63.100 -0.003 0.000 0.794 14 P CB 0.540 32.242 31.700 0.003 0.000 0.955 15 D N 2.885 123.284 120.400 -0.002 0.000 2.312 15 D HA 0.135 4.918 4.640 0.239 0.000 0.252 15 D C -1.502 174.804 176.300 0.011 0.000 1.150 15 D CA -1.805 52.195 54.000 -0.001 0.000 0.870 15 D CB 0.802 41.599 40.800 -0.005 0.000 1.153 15 D HN 0.088 nan 8.370 nan 0.000 0.457 16 P HA -0.075 nan 4.420 nan 0.000 0.217 16 P C 1.421 178.743 177.300 0.036 0.000 1.150 16 P CA 0.822 63.937 63.100 0.025 0.000 0.832 16 P CB 0.183 31.896 31.700 0.022 0.000 0.787 17 I N -0.845 119.746 120.570 0.034 0.000 2.226 17 I HA -0.205 4.108 4.170 0.239 0.000 0.245 17 I C 2.392 178.535 176.117 0.043 0.000 1.100 17 I CA 1.038 62.365 61.300 0.045 0.000 1.374 17 I CB -0.489 37.542 38.000 0.051 0.000 1.057 17 I HN -0.086 nan 8.210 nan 0.000 0.413 18 L N 0.619 121.862 121.223 0.032 0.000 2.083 18 L HA -0.118 4.366 4.340 0.239 0.000 0.209 18 L C 2.381 179.270 176.870 0.032 0.000 1.083 18 L CA 1.852 56.709 54.840 0.028 0.000 0.752 18 L CB -0.694 41.376 42.059 0.018 0.000 0.899 18 L HN 0.227 nan 8.230 nan 0.000 0.433 19 G N -0.487 108.335 108.800 0.037 0.000 2.446 19 G HA2 -0.233 3.871 3.960 0.239 0.000 0.217 19 G HA3 -0.233 3.871 3.960 0.239 0.000 0.217 19 G C 1.475 176.413 174.900 0.064 0.000 1.168 19 G CA 1.037 46.165 45.100 0.046 0.000 0.771 19 G HN 0.309 nan 8.290 nan 0.000 0.551 20 V N 0.425 120.389 119.914 0.083 0.000 2.343 20 V HA -0.176 4.088 4.120 0.239 0.000 0.247 20 V C 3.043 179.175 176.094 0.064 0.000 1.051 20 V CA 2.347 64.724 62.300 0.128 0.000 1.036 20 V CB -0.681 31.227 31.823 0.142 0.000 0.654 20 V HN 0.498 nan 8.190 nan 0.000 0.451 21 T N -0.690 113.889 114.554 0.043 0.000 2.746 21 T HA -0.204 4.290 4.350 0.239 0.000 0.267 21 T C 1.783 176.512 174.700 0.049 0.000 1.039 21 T CA 1.933 64.055 62.100 0.038 0.000 1.142 21 T CB -0.171 68.712 68.868 0.024 0.000 0.866 21 T HN 0.649 nan 8.240 nan 0.000 0.444 22 E N 0.482 120.693 120.200 0.018 0.000 2.072 22 E HA -0.023 4.470 4.350 0.239 0.000 0.191 22 E C 2.543 179.111 176.600 -0.053 0.000 0.985 22 E CA 0.992 57.390 56.400 -0.004 0.000 0.801 22 E CB -0.237 29.466 29.700 0.004 0.000 0.750 22 E HN 0.579 nan 8.360 nan 0.000 0.452 23 A N 1.191 123.969 122.820 -0.070 0.000 1.873 23 A HA -0.185 4.278 4.320 0.239 0.000 0.215 23 A C 2.002 179.320 177.584 -0.444 0.000 1.186 23 A CA 1.131 53.092 52.037 -0.127 0.000 0.616 23 A CB -0.791 18.238 19.000 0.048 0.000 0.823 23 A HN 0.361 nan 8.150 nan 0.000 0.442 24 F N 0.856 120.286 119.950 -0.867 0.000 2.095 24 F HA -0.215 4.457 4.527 0.242 0.000 0.298 24 F C 2.082 177.648 175.800 -0.390 0.000 1.104 24 F CA 2.365 59.773 58.000 -0.988 0.000 1.232 24 F CB -0.235 38.373 39.000 -0.653 0.000 0.987 24 F HN 0.125 nan 8.300 nan 0.000 0.475 25 K N -0.039 120.205 120.400 -0.259 0.000 2.097 25 K HA -0.153 4.311 4.320 0.239 0.000 0.206 25 K C 2.244 178.682 176.600 -0.269 0.000 1.049 25 K CA 1.535 57.664 56.287 -0.263 0.000 0.933 25 K CB -0.178 32.286 32.500 -0.059 0.000 0.717 25 K HN 0.286 nan 8.250 nan 0.000 0.442 26 R N 0.933 121.308 120.500 -0.208 0.000 2.075 26 R HA -0.059 4.424 4.340 0.239 0.000 0.232 26 R C 0.593 176.804 176.300 -0.147 0.000 1.126 26 R CA 0.549 56.566 56.100 -0.137 0.000 0.963 26 R CB -0.357 29.895 30.300 -0.079 0.000 0.858 26 R HN 0.229 nan 8.270 nan 0.000 0.435 27 D N 0.514 120.801 120.400 -0.189 0.000 2.525 27 D HA -0.081 4.702 4.640 0.239 0.000 0.235 27 D C 0.891 177.108 176.300 -0.139 0.000 1.137 27 D CA 0.680 54.612 54.000 -0.112 0.000 0.868 27 D CB 1.227 42.001 40.800 -0.045 0.000 1.180 27 D HN 0.238 nan 8.370 nan 0.000 0.465 28 T N 0.389 114.900 114.554 -0.071 0.000 3.014 28 T HA -0.027 4.466 4.350 0.239 0.000 0.250 28 T C 0.958 175.627 174.700 -0.051 0.000 1.060 28 T CA -0.538 61.522 62.100 -0.068 0.000 1.040 28 T CB 0.016 68.856 68.868 -0.046 0.000 0.971 28 T HN 0.278 nan 8.240 nan 0.000 0.497 29 N N 3.150 121.834 118.700 -0.026 0.000 2.434 29 N HA -0.002 4.882 4.740 0.239 0.000 0.268 29 N C 1.348 176.848 175.510 -0.016 0.000 1.256 29 N CA 0.618 53.663 53.050 -0.009 0.000 0.914 29 N CB 1.135 39.639 38.487 0.029 0.000 1.088 29 N HN 0.438 nan 8.380 nan 0.000 0.478 30 S N 3.318 119.001 115.700 -0.029 0.000 2.500 30 S HA -0.061 4.552 4.470 0.239 0.000 0.239 30 S C 1.131 175.720 174.600 -0.018 0.000 0.989 30 S CA 0.826 59.010 58.200 -0.027 0.000 0.951 30 S CB -0.060 63.120 63.200 -0.033 0.000 0.759 30 S HN 0.623 nan 8.310 nan 0.000 0.523 31 K N 1.583 121.962 120.400 -0.035 0.000 2.417 31 K HA 0.103 4.566 4.320 0.239 0.000 0.196 31 K C 0.317 176.986 176.600 0.115 0.000 1.023 31 K CA -0.120 56.116 56.287 -0.085 0.000 1.122 31 K CB 0.131 32.433 32.500 -0.331 0.000 0.850 31 K HN 0.661 nan 8.250 nan 0.000 0.521 32 K N 0.947 121.455 120.400 0.180 0.000 2.485 32 K HA 0.045 4.508 4.320 0.239 0.000 0.277 32 K C -0.329 176.564 176.600 0.488 0.000 0.990 32 K CA 0.502 57.005 56.287 0.359 0.000 0.994 32 K CB 0.556 33.208 32.500 0.254 0.000 0.906 32 K HN -0.112 nan 8.250 nan 0.000 0.488 33 M N 2.237 122.168 119.600 0.551 0.000 2.465 33 M HA 0.183 4.806 4.480 0.239 0.000 0.316 33 M C -0.823 175.645 176.300 0.280 0.000 1.121 33 M CA -0.957 54.566 55.300 0.372 0.000 0.934 33 M CB 2.169 34.914 32.600 0.242 0.000 1.692 33 M HN 0.668 nan 8.290 nan 0.000 0.444 34 N N 2.762 121.365 118.700 -0.161 0.000 2.621 34 N HA 0.315 5.198 4.740 0.239 0.000 0.237 34 N C -1.139 174.259 175.510 -0.187 0.000 0.997 34 N CA -0.286 52.465 53.050 -0.498 0.000 0.918 34 N CB 0.750 38.389 38.487 -1.413 0.000 1.122 34 N HN 0.557 nan 8.380 nan 0.000 0.510 35 L N 2.577 123.780 121.223 -0.034 0.000 2.791 35 L HA 0.471 4.955 4.340 0.239 0.000 0.239 35 L C 1.575 178.478 176.870 0.054 0.000 1.203 35 L CA 0.095 54.941 54.840 0.010 0.000 1.002 35 L CB 0.351 42.427 42.059 0.027 0.000 1.295 35 L HN 0.724 nan 8.230 nan 0.000 0.504 36 G N -1.416 107.402 108.800 0.029 0.000 3.192 36 G HA2 0.194 4.297 3.960 0.239 0.000 0.239 36 G HA3 0.194 4.297 3.960 0.239 0.000 0.239 36 G C 0.335 175.287 174.900 0.086 0.000 1.084 36 G CA 0.090 45.236 45.100 0.077 0.000 0.784 36 G HN 0.096 nan 8.290 nan 0.000 0.540 37 V N 0.397 120.328 119.914 0.029 0.000 2.673 37 V HA 0.481 4.744 4.120 0.239 0.000 0.303 37 V C 1.386 177.583 176.094 0.171 0.000 1.046 37 V CA 0.373 62.695 62.300 0.037 0.000 1.126 37 V CB 1.034 32.833 31.823 -0.039 0.000 0.934 37 V HN 0.086 nan 8.190 nan 0.000 0.487 38 G N 2.086 111.006 108.800 0.199 0.000 3.337 38 G HA2 0.597 4.701 3.960 0.239 0.000 0.246 38 G HA3 0.597 4.701 3.960 0.239 0.000 0.246 38 G C 0.241 175.349 174.900 0.347 0.000 1.131 38 G CA 0.523 45.847 45.100 0.373 0.000 0.773 38 G HN 1.244 nan 8.290 nan 0.000 0.544 39 A N -0.476 122.434 122.820 0.151 0.000 2.469 39 A HA 0.652 5.116 4.320 0.239 0.000 0.299 39 A C -1.295 176.397 177.584 0.180 0.000 1.098 39 A CA -0.863 51.195 52.037 0.035 0.000 0.737 39 A CB 1.366 20.040 19.000 -0.543 0.000 1.312 39 A HN 0.204 nan 8.150 nan 0.000 0.414 40 Y N 1.545 121.994 120.300 0.248 0.000 2.480 40 Y HA 0.475 5.170 4.550 0.243 0.000 0.338 40 Y C 0.251 176.251 175.900 0.167 0.000 1.220 40 Y CA 0.560 58.847 58.100 0.311 0.000 1.430 40 Y CB 0.526 39.311 38.460 0.542 0.000 1.311 40 Y HN 0.578 nan 8.280 nan 0.000 0.575 41 R N 4.243 124.397 120.500 -0.577 0.000 2.628 41 R HA 0.209 4.693 4.340 0.239 0.000 0.288 41 R C -0.719 175.055 176.300 -0.876 0.000 0.980 41 R CA -0.875 54.939 56.100 -0.477 0.000 0.891 41 R CB 1.277 31.422 30.300 -0.260 0.000 1.188 41 R HN 0.887 nan 8.270 nan 0.000 0.450 42 D N -0.164 119.963 120.400 -0.456 0.000 2.376 42 D HA -0.036 4.748 4.640 0.239 0.000 0.268 42 D C 0.524 176.678 176.300 -0.244 0.000 1.252 42 D CA -0.287 53.497 54.000 -0.359 0.000 1.041 42 D CB 0.398 41.092 40.800 -0.178 0.000 1.109 42 D HN 0.391 nan 8.370 nan 0.000 0.552 43 D N -2.125 118.187 120.400 -0.147 0.000 2.310 43 D HA -0.067 4.717 4.640 0.239 0.000 0.212 43 D C 0.599 176.861 176.300 -0.063 0.000 0.965 43 D CA 0.786 54.731 54.000 -0.093 0.000 0.879 43 D CB -0.248 40.514 40.800 -0.064 0.000 0.921 43 D HN 0.405 nan 8.370 nan 0.000 0.510 44 N N -1.104 117.563 118.700 -0.055 0.000 2.270 44 N HA 0.216 5.099 4.740 0.239 0.000 0.198 44 N C 0.653 176.149 175.510 -0.023 0.000 1.117 44 N CA 0.349 53.384 53.050 -0.025 0.000 0.845 44 N CB 1.059 39.542 38.487 -0.006 0.000 0.980 44 N HN 0.087 nan 8.380 nan 0.000 0.486 45 G N 1.158 109.924 108.800 -0.058 0.000 2.225 45 G HA2 -0.301 3.803 3.960 0.239 0.000 0.264 45 G HA3 -0.301 3.803 3.960 0.239 0.000 0.264 45 G C -0.300 174.577 174.900 -0.039 0.000 1.060 45 G CA 0.185 45.250 45.100 -0.058 0.000 0.833 45 G HN 0.274 nan 8.290 nan 0.000 0.498 46 K N -0.201 120.178 120.400 -0.036 0.000 2.328 46 K HA 0.542 5.006 4.320 0.239 0.000 0.246 46 K C -2.706 173.916 176.600 0.037 0.000 0.955 46 K CA -2.417 53.875 56.287 0.009 0.000 0.817 46 K CB 2.229 34.752 32.500 0.039 0.000 1.208 46 K HN -0.078 nan 8.250 nan 0.000 0.432 47 P HA -0.092 nan 4.420 nan 0.000 0.266 47 P C -1.506 175.929 177.300 0.225 0.000 1.195 47 P CA 0.225 63.383 63.100 0.097 0.000 0.768 47 P CB 0.206 31.933 31.700 0.045 0.000 0.838 48 Y N 3.684 124.080 120.300 0.161 0.000 2.326 48 Y HA 0.436 5.128 4.550 0.236 0.000 0.331 48 Y C -1.180 174.851 175.900 0.219 0.000 0.962 48 Y CA -1.015 57.212 58.100 0.211 0.000 1.167 48 Y CB 1.023 39.680 38.460 0.328 0.000 1.148 48 Y HN 0.037 nan 8.280 nan 0.000 0.463 49 V N 7.730 127.481 119.914 -0.271 0.000 2.432 49 V HA 0.228 4.492 4.120 0.239 0.000 0.275 49 V C -0.034 175.720 176.094 -0.568 0.000 1.043 49 V CA -0.751 61.386 62.300 -0.271 0.000 0.925 49 V CB 0.874 32.639 31.823 -0.096 0.000 0.985 49 V HN 0.627 nan 8.190 nan 0.000 0.466 50 L N 4.928 125.876 121.223 -0.459 0.000 2.461 50 L HA 0.207 4.691 4.340 0.239 0.000 0.272 50 L C 1.745 178.539 176.870 -0.127 0.000 1.197 50 L CA 0.575 55.213 54.840 -0.337 0.000 0.836 50 L CB 0.200 42.217 42.059 -0.070 0.000 1.105 50 L HN 0.563 nan 8.230 nan 0.000 0.477 51 N N 1.194 119.883 118.700 -0.018 0.000 2.166 51 N HA -0.164 4.720 4.740 0.239 0.000 0.186 51 N C 1.742 177.271 175.510 0.032 0.000 1.019 51 N CA 1.692 54.760 53.050 0.030 0.000 0.856 51 N CB -0.383 38.149 38.487 0.076 0.000 0.993 51 N HN 0.901 nan 8.380 nan 0.000 0.426 52 C N 0.186 119.523 119.300 0.061 0.000 2.432 52 C HA 0.080 4.684 4.460 0.239 0.000 0.282 52 C C 2.765 177.757 174.990 0.003 0.000 1.388 52 C CA 0.213 59.265 59.018 0.057 0.000 1.777 52 C CB -1.471 26.345 27.740 0.126 0.000 1.882 52 C HN 0.290 nan 8.230 nan 0.000 0.520 53 V N 1.178 121.078 119.914 -0.022 0.000 2.535 53 V HA 0.032 4.296 4.120 0.239 0.000 0.246 53 V C 2.786 178.854 176.094 -0.043 0.000 1.045 53 V CA 1.369 63.636 62.300 -0.054 0.000 1.058 53 V CB -0.732 31.045 31.823 -0.076 0.000 0.689 53 V HN 0.376 nan 8.190 nan 0.000 0.461 54 R N 1.184 121.664 120.500 -0.033 0.000 2.091 54 R HA -0.094 4.390 4.340 0.239 0.000 0.238 54 R C 2.303 178.594 176.300 -0.015 0.000 1.136 54 R CA 2.116 58.203 56.100 -0.022 0.000 0.959 54 R CB -0.756 29.537 30.300 -0.012 0.000 0.856 54 R HN 0.611 nan 8.270 nan 0.000 0.437 55 K N 0.073 120.469 120.400 -0.007 0.000 2.057 55 K HA 0.016 4.479 4.320 0.239 0.000 0.206 55 K C 2.171 178.763 176.600 -0.013 0.000 1.050 55 K CA 1.276 57.561 56.287 -0.003 0.000 0.935 55 K CB -0.182 32.324 32.500 0.009 0.000 0.715 55 K HN 0.101 nan 8.250 nan 0.000 0.439 56 A N 1.956 124.762 122.820 -0.024 0.000 1.902 56 A HA -0.221 4.242 4.320 0.239 0.000 0.217 56 A C 1.957 179.517 177.584 -0.040 0.000 1.181 56 A CA 1.556 53.571 52.037 -0.037 0.000 0.623 56 A CB -0.431 18.533 19.000 -0.060 0.000 0.818 56 A HN 0.300 nan 8.150 nan 0.000 0.443 57 E N -0.314 119.862 120.200 -0.041 0.000 2.085 57 E HA -0.148 4.345 4.350 0.239 0.000 0.194 57 E C 2.295 178.878 176.600 -0.028 0.000 0.994 57 E CA 0.988 57.365 56.400 -0.039 0.000 0.801 57 E CB -0.296 29.382 29.700 -0.036 0.000 0.743 57 E HN 0.632 nan 8.360 nan 0.000 0.453 58 A N 0.788 123.595 122.820 -0.021 0.000 1.933 58 A HA -0.189 4.274 4.320 0.239 0.000 0.218 58 A C 2.105 179.680 177.584 -0.015 0.000 1.175 58 A CA 1.272 53.301 52.037 -0.015 0.000 0.628 58 A CB -0.385 18.610 19.000 -0.008 0.000 0.814 58 A HN 0.158 nan 8.150 nan 0.000 0.444 59 M N -0.809 118.781 119.600 -0.017 0.000 2.086 59 M HA -0.087 4.537 4.480 0.239 0.000 0.261 59 M C 2.031 178.320 176.300 -0.019 0.000 1.067 59 M CA 1.603 56.893 55.300 -0.016 0.000 1.116 59 M CB -0.406 32.184 32.600 -0.016 0.000 1.348 59 M HN 0.441 nan 8.290 nan 0.000 0.407 60 I N -0.164 120.390 120.570 -0.026 0.000 2.118 60 I HA -0.356 3.958 4.170 0.239 0.000 0.241 60 I C 2.578 178.680 176.117 -0.025 0.000 1.070 60 I CA 1.608 62.891 61.300 -0.029 0.000 1.327 60 I CB -0.628 37.349 38.000 -0.039 0.000 1.034 60 I HN 0.313 nan 8.210 nan 0.000 0.405 61 A N 0.586 123.392 122.820 -0.023 0.000 1.865 61 A HA -0.246 4.218 4.320 0.239 0.000 0.217 61 A C 2.527 180.101 177.584 -0.016 0.000 1.191 61 A CA 2.190 54.216 52.037 -0.020 0.000 0.623 61 A CB -1.147 17.842 19.000 -0.018 0.000 0.826 61 A HN 0.466 nan 8.150 nan 0.000 0.444 62 A N -0.449 122.363 122.820 -0.013 0.000 1.978 62 A HA -0.183 4.280 4.320 0.239 0.000 0.220 62 A C 2.017 179.595 177.584 -0.011 0.000 1.170 62 A CA 1.867 53.898 52.037 -0.010 0.000 0.636 62 A CB -0.428 18.567 19.000 -0.008 0.000 0.810 62 A HN 0.587 nan 8.150 nan 0.000 0.448 63 K N -0.818 119.575 120.400 -0.013 0.000 2.486 63 K HA 0.008 4.472 4.320 0.239 0.000 0.194 63 K C -0.118 176.474 176.600 -0.013 0.000 1.033 63 K CA 0.160 56.440 56.287 -0.012 0.000 1.004 63 K CB 0.046 32.538 32.500 -0.013 0.000 0.798 63 K HN 0.200 nan 8.250 nan 0.000 0.495 67 D N 0.942 121.326 120.400 -0.027 0.000 2.433 67 D HA 0.314 5.098 4.640 0.239 0.000 0.255 67 D C -0.227 176.048 176.300 -0.042 0.000 1.226 67 D CA -0.231 53.748 54.000 -0.034 0.000 1.015 67 D CB 0.847 41.627 40.800 -0.032 0.000 1.091 67 D HN 0.547 nan 8.370 nan 0.000 0.527 68 K N -0.790 119.576 120.400 -0.058 0.000 2.646 68 K HA 0.110 4.574 4.320 0.239 0.000 0.206 68 K C -0.426 176.111 176.600 -0.105 0.000 1.069 68 K CA -0.445 55.798 56.287 -0.073 0.000 1.067 68 K CB 0.552 33.005 32.500 -0.078 0.000 0.807 68 K HN 0.355 nan 8.250 nan 0.000 0.482 69 E N 0.422 120.572 120.200 -0.083 0.000 2.408 69 E HA -0.022 4.471 4.350 0.239 0.000 0.259 69 E C -0.175 176.406 176.600 -0.032 0.000 1.110 69 E CA 0.218 56.559 56.400 -0.099 0.000 0.929 69 E CB 0.309 29.988 29.700 -0.036 0.000 0.971 69 E HN 0.020 nan 8.360 nan 0.000 0.438 70 Y N 0.584 120.885 120.300 0.002 0.000 2.702 70 Y HA -0.044 4.649 4.550 0.239 0.000 0.336 70 Y C 1.079 176.984 175.900 0.009 0.000 1.235 70 Y CA 0.340 58.445 58.100 0.008 0.000 1.492 70 Y CB 0.078 38.546 38.460 0.013 0.000 1.308 70 Y HN 0.231 nan 8.280 nan 0.000 0.589 71 L N 5.361 126.703 121.223 0.198 0.000 2.439 71 L HA 0.325 4.809 4.340 0.239 0.000 0.259 71 L C -1.908 175.021 176.870 0.097 0.000 1.129 71 L CA -1.970 52.937 54.840 0.111 0.000 0.803 71 L CB 0.686 42.794 42.059 0.082 0.000 1.161 71 L HN 0.433 nan 8.230 nan 0.000 0.462 72 P HA 0.078 nan 4.420 nan 0.000 0.271 72 P C 0.824 178.151 177.300 0.045 0.000 1.233 72 P CA -0.104 63.023 63.100 0.045 0.000 0.789 72 P CB 0.623 32.349 31.700 0.044 0.000 0.951 73 I N 0.765 121.344 120.570 0.016 0.000 2.151 73 I HA -0.321 3.993 4.170 0.239 0.000 0.243 73 I C 2.126 178.278 176.117 0.058 0.000 1.080 73 I CA 2.235 63.541 61.300 0.010 0.000 1.339 73 I CB -0.817 37.165 38.000 -0.031 0.000 1.039 73 I HN 0.354 nan 8.210 nan 0.000 0.409 74 A N 0.221 123.077 122.820 0.060 0.000 2.168 74 A HA 0.332 4.795 4.320 0.239 0.000 0.215 74 A C 1.299 178.963 177.584 0.133 0.000 1.152 74 A CA 1.035 53.126 52.037 0.090 0.000 0.716 74 A CB -0.830 18.207 19.000 0.063 0.000 0.794 74 A HN 0.644 nan 8.150 nan 0.000 0.465 75 G N -1.765 107.107 108.800 0.120 0.000 2.483 75 G HA2 -0.067 4.037 3.960 0.239 0.000 0.521 75 G HA3 -0.067 4.037 3.960 0.239 0.000 0.521 75 G C -0.445 174.527 174.900 0.121 0.000 1.278 75 G CA -0.383 44.796 45.100 0.133 0.000 0.965 75 G HN 0.587 nan 8.290 nan 0.000 0.504 76 L N 1.538 122.837 121.223 0.127 0.000 2.433 76 L HA 0.413 4.896 4.340 0.239 0.000 0.275 76 L C 2.151 179.117 176.870 0.159 0.000 1.128 76 L CA 0.527 55.437 54.840 0.116 0.000 0.875 76 L CB 0.737 42.845 42.059 0.081 0.000 1.171 76 L HN 1.227 nan 8.230 nan 0.000 0.463 77 A N 3.666 126.548 122.820 0.103 0.000 1.892 77 A HA -0.247 4.217 4.320 0.239 0.000 0.218 77 A C 1.635 179.275 177.584 0.093 0.000 1.188 77 A CA 2.096 54.186 52.037 0.089 0.000 0.631 77 A CB -0.367 18.667 19.000 0.057 0.000 0.822 77 A HN 0.852 nan 8.150 nan 0.000 0.447 78 D N -1.646 118.807 120.400 0.088 0.000 2.182 78 D HA -0.126 4.658 4.640 0.239 0.000 0.201 78 D C 1.507 177.859 176.300 0.088 0.000 0.986 78 D CA 1.386 55.431 54.000 0.074 0.000 0.847 78 D CB -0.270 40.564 40.800 0.057 0.000 0.942 78 D HN 0.542 nan 8.370 nan 0.000 0.467 79 F N 0.874 120.805 119.950 -0.031 0.000 2.187 79 F HA -0.112 4.559 4.527 0.239 0.000 0.295 79 F C 2.400 178.189 175.800 -0.018 0.000 1.091 79 F CA 1.744 59.703 58.000 -0.069 0.000 1.308 79 F CB -0.677 38.266 39.000 -0.096 0.000 1.030 79 F HN -0.025 nan 8.300 nan 0.000 0.487 80 T N -1.161 113.377 114.554 -0.026 0.000 2.777 80 T HA -0.170 4.324 4.350 0.239 0.000 0.266 80 T C 2.263 176.929 174.700 -0.057 0.000 1.040 80 T CA 1.265 63.303 62.100 -0.104 0.000 1.141 80 T CB -0.681 68.239 68.868 0.087 0.000 0.868 80 T HN 0.317 nan 8.240 nan 0.000 0.444 81 R N 1.411 121.936 120.500 0.042 0.000 2.080 81 R HA -0.033 4.450 4.340 0.239 0.000 0.236 81 R C 2.804 179.135 176.300 0.053 0.000 1.137 81 R CA 1.608 57.794 56.100 0.143 0.000 0.943 81 R CB -0.871 29.524 30.300 0.158 0.000 0.846 81 R HN 0.504 nan 8.270 nan 0.000 0.431 82 A N 0.211 122.997 122.820 -0.057 0.000 1.908 82 A HA -0.159 4.304 4.320 0.239 0.000 0.218 82 A C 2.228 179.691 177.584 -0.201 0.000 1.181 82 A CA 2.041 54.003 52.037 -0.125 0.000 0.627 82 A CB -0.546 18.377 19.000 -0.128 0.000 0.818 82 A HN 0.450 nan 8.150 nan 0.000 0.445 83 S N -0.009 115.497 115.700 -0.323 0.000 2.368 83 S HA -0.051 4.563 4.470 0.239 0.000 0.225 83 S C 2.294 176.777 174.600 -0.196 0.000 1.030 83 S CA 1.224 59.268 58.200 -0.261 0.000 0.999 83 S CB -0.502 62.463 63.200 -0.391 0.000 0.844 83 S HN 0.815 nan 8.310 nan 0.000 0.459 84 A N 1.415 124.113 122.820 -0.204 0.000 1.898 84 A HA -0.140 4.324 4.320 0.239 0.000 0.216 84 A C 2.053 179.392 177.584 -0.408 0.000 1.181 84 A CA 1.645 53.504 52.037 -0.296 0.000 0.620 84 A CB -0.649 18.087 19.000 -0.440 0.000 0.819 84 A HN 0.562 nan 8.150 nan 0.000 0.442 85 E N -0.634 119.274 120.200 -0.487 0.000 2.058 85 E HA -0.227 4.266 4.350 0.239 0.000 0.194 85 E C 1.908 178.232 176.600 -0.460 0.000 0.997 85 E CA 1.411 57.304 56.400 -0.845 0.000 0.801 85 E CB -0.211 29.045 29.700 -0.740 0.000 0.746 85 E HN 0.448 nan 8.360 nan 0.000 0.450 86 L N 0.576 121.646 121.223 -0.256 0.000 2.042 86 L HA -0.164 4.319 4.340 0.239 0.000 0.210 86 L C 2.146 178.935 176.870 -0.135 0.000 1.076 86 L CA 2.314 57.084 54.840 -0.118 0.000 0.749 86 L CB -0.582 41.483 42.059 0.010 0.000 0.893 86 L HN 0.178 nan 8.230 nan 0.000 0.432 87 A N -1.013 121.700 122.820 -0.178 0.000 1.874 87 A HA -0.008 4.456 4.320 0.239 0.000 0.214 87 A C 2.145 179.600 177.584 -0.215 0.000 1.189 87 A CA 1.541 53.469 52.037 -0.181 0.000 0.615 87 A CB -0.653 18.238 19.000 -0.182 0.000 0.830 87 A HN 0.458 nan 8.150 nan 0.000 0.443 88 L N -1.240 119.827 121.223 -0.261 0.000 2.341 88 L HA 0.305 4.788 4.340 0.239 0.000 0.214 88 L C 1.121 177.856 176.870 -0.224 0.000 1.115 88 L CA 0.494 55.192 54.840 -0.235 0.000 0.820 88 L CB -0.593 41.338 42.059 -0.213 0.000 0.944 88 L HN 0.590 nan 8.230 nan 0.000 0.452 89 G N 0.993 109.623 108.800 -0.283 0.000 2.911 89 G HA2 -0.157 3.946 3.960 0.239 0.000 0.686 89 G HA3 -0.157 3.946 3.960 0.239 0.000 0.686 89 G C 0.381 175.092 174.900 -0.314 0.000 1.136 89 G CA -0.062 44.902 45.100 -0.227 0.000 0.764 89 G HN 0.423 nan 8.290 nan 0.000 0.626 90 E N 0.471 120.501 120.200 -0.285 0.000 2.204 90 E HA -0.098 4.396 4.350 0.239 0.000 0.194 90 E C 1.235 177.813 176.600 -0.037 0.000 0.989 90 E CA 1.133 57.367 56.400 -0.276 0.000 0.824 90 E CB 0.044 29.647 29.700 -0.162 0.000 0.756 90 E HN 0.337 nan 8.360 nan 0.000 0.477 91 N N 1.131 119.819 118.700 -0.020 0.000 2.279 91 N HA 0.037 4.921 4.740 0.239 0.000 0.226 91 N C -0.518 175.017 175.510 0.041 0.000 1.126 91 N CA 0.068 53.140 53.050 0.036 0.000 0.846 91 N CB 0.995 39.493 38.487 0.017 0.000 1.050 91 N HN 0.049 nan 8.380 nan 0.000 0.502 92 S N 0.876 116.602 115.700 0.044 0.000 2.549 92 S HA -0.009 4.605 4.470 0.239 0.000 0.283 92 S C 1.429 176.080 174.600 0.084 0.000 1.320 92 S CA -0.328 57.894 58.200 0.038 0.000 1.058 92 S CB 1.328 64.538 63.200 0.016 0.000 0.882 92 S HN 0.242 nan 8.310 nan 0.000 0.498 93 E N 4.355 124.578 120.200 0.038 0.000 2.077 93 E HA -0.141 4.352 4.350 0.239 0.000 0.193 93 E C 1.999 178.630 176.600 0.051 0.000 0.989 93 E CA 1.490 57.912 56.400 0.035 0.000 0.800 93 E CB -0.577 29.129 29.700 0.009 0.000 0.746 93 E HN 0.799 nan 8.360 nan 0.000 0.452 94 A N 0.725 123.578 122.820 0.054 0.000 1.908 94 A HA -0.188 4.276 4.320 0.239 0.000 0.218 94 A C 2.131 179.809 177.584 0.155 0.000 1.181 94 A CA 1.543 53.628 52.037 0.080 0.000 0.627 94 A CB -0.998 18.033 19.000 0.052 0.000 0.818 94 A HN 0.449 nan 8.150 nan 0.000 0.445 95 F N 0.431 120.370 119.950 -0.018 0.000 2.084 95 F HA -0.081 4.592 4.527 0.244 0.000 0.296 95 F C 2.191 178.046 175.800 0.093 0.000 1.111 95 F CA 2.121 60.091 58.000 -0.051 0.000 1.224 95 F CB -0.244 38.645 39.000 -0.185 0.000 0.991 95 F HN 0.077 nan 8.300 nan 0.000 0.471 96 K N -0.056 120.354 120.400 0.016 0.000 2.097 96 K HA -0.141 4.322 4.320 0.239 0.000 0.206 96 K C 2.092 178.634 176.600 -0.097 0.000 1.049 96 K CA 1.552 57.796 56.287 -0.072 0.000 0.933 96 K CB -0.362 32.174 32.500 0.059 0.000 0.717 96 K HN 0.422 nan 8.250 nan 0.000 0.442 97 S N -0.639 115.033 115.700 -0.047 0.000 2.603 97 S HA 0.067 4.680 4.470 0.239 0.000 0.220 97 S C 1.171 175.723 174.600 -0.079 0.000 0.967 97 S CA 0.394 58.564 58.200 -0.050 0.000 0.920 97 S CB 0.229 63.416 63.200 -0.021 0.000 0.773 97 S HN 0.394 nan 8.310 nan 0.000 0.529 98 G N 3.019 111.763 108.800 -0.093 0.000 2.273 98 G HA2 -0.326 3.777 3.960 0.239 0.000 0.280 98 G HA3 -0.326 3.777 3.960 0.239 0.000 0.280 98 G C 0.409 175.182 174.900 -0.212 0.000 1.047 98 G CA 0.281 45.268 45.100 -0.188 0.000 0.869 98 G HN 0.840 nan 8.290 nan 0.000 0.502 99 R N -0.823 119.650 120.500 -0.046 0.000 2.568 99 R HA 0.464 4.947 4.340 0.239 0.000 0.288 99 R C 0.480 176.772 176.300 -0.015 0.000 1.077 99 R CA -0.135 55.932 56.100 -0.055 0.000 1.102 99 R CB -0.091 30.201 30.300 -0.012 0.000 1.278 99 R HN 0.767 nan 8.270 nan 0.000 0.560 100 Y N -2.459 117.788 120.300 -0.087 0.000 2.598 100 Y HA 0.730 5.426 4.550 0.244 0.000 0.340 100 Y C -0.980 174.858 175.900 -0.102 0.000 1.038 100 Y CA -1.821 56.224 58.100 -0.091 0.000 1.100 100 Y CB 1.473 39.894 38.460 -0.064 0.000 1.281 100 Y HN -0.191 nan 8.280 nan 0.000 0.488 101 V N 1.538 121.393 119.914 -0.098 0.000 2.623 101 V HA 0.658 4.922 4.120 0.239 0.000 0.304 101 V C -1.330 174.762 176.094 -0.003 0.000 1.054 101 V CA -0.144 62.059 62.300 -0.162 0.000 0.882 101 V CB 1.903 33.621 31.823 -0.176 0.000 1.002 101 V HN 1.040 nan 8.190 nan 0.000 0.424 102 T N 6.292 120.888 114.554 0.069 0.000 2.841 102 T HA 0.652 5.146 4.350 0.239 0.000 0.285 102 T C -0.655 174.095 174.700 0.084 0.000 0.991 102 T CA -0.342 61.805 62.100 0.079 0.000 0.966 102 T CB 1.457 70.403 68.868 0.130 0.000 0.962 102 T HN 1.106 nan 8.240 nan 0.000 0.438 103 V N 1.805 121.793 119.914 0.124 0.000 2.680 103 V HA 0.639 4.902 4.120 0.239 0.000 0.309 103 V C -0.162 176.085 176.094 0.254 0.000 1.052 103 V CA -1.220 61.185 62.300 0.175 0.000 0.908 103 V CB 1.780 33.706 31.823 0.171 0.000 1.001 103 V HN 0.892 nan 8.190 nan 0.000 0.431 104 Q N 1.734 121.708 119.800 0.289 0.000 2.337 104 Q HA 0.556 5.039 4.340 0.239 0.000 0.270 104 Q C 0.145 176.321 176.000 0.293 0.000 1.002 104 Q CA 0.553 56.578 55.803 0.370 0.000 0.888 104 Q CB 1.019 29.946 28.738 0.314 0.000 1.222 104 Q HN 1.222 nan 8.270 nan 0.000 0.400 105 G N 2.730 111.692 108.800 0.270 0.000 2.714 105 G HA2 0.452 4.556 3.960 0.239 0.000 0.292 105 G HA3 0.452 4.556 3.960 0.239 0.000 0.292 105 G C -0.663 174.276 174.900 0.065 0.000 1.308 105 G CA -0.769 44.451 45.100 0.200 0.000 0.964 105 G HN 0.652 nan 8.290 nan 0.000 0.484 106 I N 2.083 122.629 120.570 -0.039 0.000 2.268 106 I HA 0.210 4.523 4.170 0.239 0.000 0.298 106 I C 1.146 177.254 176.117 -0.015 0.000 1.185 106 I CA 0.418 61.650 61.300 -0.114 0.000 1.548 106 I CB -1.283 36.577 38.000 -0.233 0.000 1.492 106 I HN 0.613 nan 8.210 nan 0.000 0.711 107 S N 3.714 119.428 115.700 0.023 0.000 3.443 107 S HA -0.184 4.430 4.470 0.239 0.000 0.635 107 S C 1.560 176.206 174.600 0.077 0.000 2.555 107 S CA 0.855 59.084 58.200 0.050 0.000 2.778 107 S CB -1.033 62.178 63.200 0.019 0.000 0.331 107 S HN 0.782 nan 8.310 nan 0.000 1.765 108 G N -0.219 108.607 108.800 0.042 0.000 2.402 108 G HA2 -0.046 4.057 3.960 0.239 0.000 0.216 108 G HA3 -0.046 4.057 3.960 0.239 0.000 0.216 108 G C 1.388 176.356 174.900 0.113 0.000 1.162 108 G CA 1.684 46.811 45.100 0.045 0.000 0.777 108 G HN 0.842 nan 8.290 nan 0.000 0.539 109 T N 1.112 115.750 114.554 0.139 0.000 2.674 109 T HA -0.053 4.441 4.350 0.239 0.000 0.265 109 T C 2.516 177.269 174.700 0.088 0.000 1.039 109 T CA 1.466 63.675 62.100 0.181 0.000 1.150 109 T CB -0.696 68.294 68.868 0.203 0.000 0.864 109 T HN 0.332 nan 8.240 nan 0.000 0.427 110 G N 1.096 109.933 108.800 0.060 0.000 2.440 110 G HA2 -0.204 3.899 3.960 0.239 0.000 0.218 110 G HA3 -0.204 3.899 3.960 0.239 0.000 0.218 110 G C 1.894 176.841 174.900 0.079 0.000 1.154 110 G CA 1.132 46.258 45.100 0.043 0.000 0.767 110 G HN 0.500 nan 8.290 nan 0.000 0.552 111 S N 0.441 116.213 115.700 0.120 0.000 2.368 111 S HA -0.018 4.596 4.470 0.239 0.000 0.225 111 S C 2.290 176.966 174.600 0.126 0.000 1.030 111 S CA 0.846 59.155 58.200 0.181 0.000 0.999 111 S CB -0.247 63.118 63.200 0.275 0.000 0.844 111 S HN 0.304 nan 8.310 nan 0.000 0.459 112 L N 0.749 122.053 121.223 0.135 0.000 2.083 112 L HA -0.081 4.402 4.340 0.239 0.000 0.209 112 L C 2.687 179.511 176.870 -0.078 0.000 1.083 112 L CA 1.088 55.987 54.840 0.098 0.000 0.752 112 L CB -0.295 41.796 42.059 0.053 0.000 0.899 112 L HN 0.160 nan 8.230 nan 0.000 0.433 113 R N -0.074 120.370 120.500 -0.093 0.000 2.075 113 R HA -0.098 4.386 4.340 0.239 0.000 0.232 113 R C 2.075 178.318 176.300 -0.095 0.000 1.126 113 R CA 1.468 57.495 56.100 -0.122 0.000 0.963 113 R CB -0.832 29.427 30.300 -0.068 0.000 0.858 113 R HN 0.083 nan 8.270 nan 0.000 0.435 114 V N 0.169 120.026 119.914 -0.096 0.000 2.332 114 V HA -0.178 4.086 4.120 0.239 0.000 0.248 114 V C 2.220 178.120 176.094 -0.323 0.000 1.055 114 V CA 2.143 64.364 62.300 -0.132 0.000 1.038 114 V CB -1.068 30.716 31.823 -0.065 0.000 0.651 114 V HN 0.642 nan 8.190 nan 0.000 0.450 115 G N -0.625 107.744 108.800 -0.718 0.000 2.418 115 G HA2 -0.188 3.915 3.960 0.239 0.000 0.217 115 G HA3 -0.188 3.915 3.960 0.239 0.000 0.217 115 G C 1.788 176.702 174.900 0.024 0.000 1.158 115 G CA 1.006 45.566 45.100 -0.901 0.000 0.771 115 G HN 0.606 nan 8.290 nan 0.000 0.545 116 A N 1.348 124.245 122.820 0.128 0.000 1.883 116 A HA -0.120 4.344 4.320 0.239 0.000 0.217 116 A C 2.238 179.926 177.584 0.173 0.000 1.186 116 A CA 2.119 54.305 52.037 0.248 0.000 0.624 116 A CB -0.624 18.328 19.000 -0.080 0.000 0.822 116 A HN 0.390 nan 8.150 nan 0.000 0.444 117 N N -1.315 117.435 118.700 0.084 0.000 2.166 117 N HA -0.118 4.765 4.740 0.239 0.000 0.186 117 N C 1.341 176.937 175.510 0.144 0.000 1.019 117 N CA 1.555 54.654 53.050 0.082 0.000 0.856 117 N CB -0.412 38.104 38.487 0.048 0.000 0.993 117 N HN 0.527 nan 8.380 nan 0.000 0.426 118 F N 0.681 120.675 119.950 0.073 0.000 2.102 118 F HA -0.089 4.582 4.527 0.239 0.000 0.298 118 F C 1.683 177.654 175.800 0.285 0.000 1.105 118 F CA 0.992 59.120 58.000 0.214 0.000 1.239 118 F CB -0.261 38.857 39.000 0.197 0.000 0.991 118 F HN -0.050 nan 8.300 nan 0.000 0.474 119 L N 0.548 121.915 121.223 0.241 0.000 2.083 119 L HA -0.203 4.280 4.340 0.239 0.000 0.209 119 L C 2.547 179.489 176.870 0.121 0.000 1.083 119 L CA 1.589 56.541 54.840 0.187 0.000 0.752 119 L CB -1.545 40.649 42.059 0.226 0.000 0.899 119 L HN 0.302 nan 8.230 nan 0.000 0.433 120 Q N -0.102 119.752 119.800 0.089 0.000 2.061 120 Q HA -0.246 4.238 4.340 0.239 0.000 0.204 120 Q C 2.459 178.401 176.000 -0.096 0.000 0.984 120 Q CA 1.799 57.622 55.803 0.032 0.000 0.846 120 Q CB -0.031 28.724 28.738 0.029 0.000 0.902 120 Q HN 0.426 nan 8.270 nan 0.000 0.421 121 R N -1.308 119.059 120.500 -0.222 0.000 2.062 121 R HA -0.082 4.401 4.340 0.239 0.000 0.229 121 R C 1.678 177.513 176.300 -0.774 0.000 1.128 121 R CA 1.540 57.314 56.100 -0.544 0.000 0.960 121 R CB -0.014 29.834 30.300 -0.754 0.000 0.855 121 R HN 0.205 nan 8.270 nan 0.000 0.432 122 F N -1.718 118.049 119.950 -0.304 0.000 2.704 122 F HA 0.201 4.871 4.527 0.238 0.000 0.304 122 F C 0.182 175.897 175.800 -0.142 0.000 1.094 122 F CA -0.518 57.307 58.000 -0.292 0.000 1.275 122 F CB 0.352 39.017 39.000 -0.559 0.000 1.073 122 F HN -0.115 nan 8.300 nan 0.000 0.586 123 F N 3.631 123.550 119.950 -0.051 0.000 2.515 123 F HA 0.198 4.871 4.527 0.243 0.000 0.353 123 F C 1.675 177.423 175.800 -0.086 0.000 1.213 123 F CA -1.025 57.008 58.000 0.055 0.000 1.194 123 F CB -0.024 39.084 39.000 0.180 0.000 1.488 123 F HN -0.010 nan 8.300 nan 0.000 0.619 124 K N 2.266 122.319 120.400 -0.578 0.000 2.283 124 K HA -0.173 4.290 4.320 0.239 0.000 0.202 124 K C 1.138 177.310 176.600 -0.713 0.000 1.048 124 K CA 1.550 57.442 56.287 -0.659 0.000 0.948 124 K CB -0.503 31.566 32.500 -0.720 0.000 0.742 124 K HN 0.467 nan 8.250 nan 0.000 0.458 125 F N 1.224 120.880 119.950 -0.490 0.000 2.293 125 F HA 0.046 4.717 4.527 0.240 0.000 0.300 125 F C 1.497 177.242 175.800 -0.091 0.000 1.086 125 F CA 0.285 58.076 58.000 -0.348 0.000 1.375 125 F CB -0.130 38.556 39.000 -0.523 0.000 1.045 125 F HN 0.107 nan 8.300 nan 0.000 0.516 134 Y N 4.950 125.230 120.300 -0.034 0.000 2.383 134 Y HA 0.684 5.376 4.550 0.237 0.000 0.344 134 Y C 0.336 176.336 175.900 0.167 0.000 0.986 134 Y CA -0.404 57.761 58.100 0.107 0.000 1.175 134 Y CB 1.245 39.817 38.460 0.188 0.000 1.152 134 Y HN 0.469 nan 8.280 nan 0.000 0.511 135 L N 6.666 127.974 121.223 0.141 0.000 2.331 135 L HA 0.553 5.036 4.340 0.239 0.000 0.275 135 L C -2.223 174.455 176.870 -0.321 0.000 1.022 135 L CA -2.382 52.464 54.840 0.010 0.000 0.812 135 L CB 1.666 43.714 42.059 -0.019 0.000 1.257 135 L HN 0.370 nan 8.230 nan 0.000 0.435 136 P HA 0.100 nan 4.420 nan 0.000 0.272 136 P C -1.336 175.732 177.300 -0.386 0.000 1.230 136 P CA -0.411 62.069 63.100 -1.033 0.000 0.788 136 P CB 0.707 31.931 31.700 -0.793 0.000 0.949 137 K N 2.533 122.790 120.400 -0.237 0.000 2.334 137 K HA 0.397 4.860 4.320 0.239 0.000 0.265 137 K C -2.106 174.533 176.600 0.065 0.000 1.039 137 K CA -1.629 54.636 56.287 -0.038 0.000 0.920 137 K CB 1.140 33.647 32.500 0.011 0.000 1.160 137 K HN 0.420 nan 8.250 nan 0.000 0.451 138 P HA 0.297 nan 4.420 nan 0.000 0.289 138 P C -0.687 176.631 177.300 0.030 0.000 1.300 138 P CA -0.679 62.431 63.100 0.017 0.000 0.828 138 P CB 1.579 33.270 31.700 -0.015 0.000 1.235 139 S N -1.804 113.924 115.700 0.046 0.000 2.697 139 S HA 0.496 5.109 4.470 0.239 0.000 0.289 139 S C -1.561 173.127 174.600 0.147 0.000 1.149 139 S CA -0.622 57.662 58.200 0.139 0.000 0.850 139 S CB 0.161 63.561 63.200 0.333 0.000 1.151 139 S HN 0.431 nan 8.310 nan 0.000 0.491 140 W N 2.520 123.799 121.300 -0.034 0.000 2.343 140 W HA 0.300 5.112 4.660 0.253 0.000 0.337 140 W C 1.284 177.695 176.519 -0.181 0.000 1.320 140 W CA 0.084 57.283 57.345 -0.244 0.000 1.290 140 W CB -0.297 28.816 29.460 -0.578 0.000 1.206 140 W HN 0.800 nan 8.180 nan 0.000 0.565 141 G N 3.833 112.478 108.800 -0.258 0.000 2.442 141 G HA2 -0.399 3.704 3.960 0.239 0.000 0.219 141 G HA3 -0.399 3.704 3.960 0.239 0.000 0.219 141 G C 1.380 175.953 174.900 -0.545 0.000 1.141 141 G CA 1.154 46.061 45.100 -0.321 0.000 0.763 141 G HN 0.580 nan 8.290 nan 0.000 0.554 142 N N 0.115 118.102 118.700 -1.188 0.000 2.453 142 N HA -0.045 4.839 4.740 0.239 0.000 0.183 142 N C 1.763 176.839 175.510 -0.724 0.000 1.041 142 N CA 0.700 53.067 53.050 -1.139 0.000 0.900 142 N CB -0.398 37.013 38.487 -1.795 0.000 0.961 142 N HN 0.636 nan 8.380 nan 0.000 0.443 143 H N -1.543 117.225 119.070 -0.503 0.000 2.387 143 H HA -0.071 4.625 4.556 0.233 0.000 0.299 143 H C 1.622 176.947 175.328 -0.006 0.000 1.090 143 H CA 1.633 57.623 56.048 -0.096 0.000 1.332 143 H CB 0.128 29.982 29.762 0.154 0.000 1.386 143 H HN 0.184 nan 8.280 nan 0.000 0.516 144 T N 1.366 115.958 114.554 0.062 0.000 2.595 144 T HA -0.121 4.373 4.350 0.239 0.000 0.264 144 T C -0.653 174.053 174.700 0.010 0.000 1.058 144 T CA 1.804 63.936 62.100 0.053 0.000 1.166 144 T CB -0.961 67.907 68.868 0.000 0.000 0.863 144 T HN 0.416 nan 8.240 nan 0.000 0.415 145 P HA 0.046 nan 4.420 nan 0.000 0.220 145 P C 1.532 178.764 177.300 -0.113 0.000 1.148 145 P CA 0.936 63.982 63.100 -0.089 0.000 0.803 145 P CB -0.258 31.367 31.700 -0.125 0.000 0.782 146 I N -1.399 119.060 120.570 -0.185 0.000 2.127 146 I HA -0.260 4.054 4.170 0.239 0.000 0.241 146 I C 2.344 178.262 176.117 -0.331 0.000 1.075 146 I CA 1.676 62.793 61.300 -0.306 0.000 1.334 146 I CB -0.696 37.032 38.000 -0.454 0.000 1.040 146 I HN -0.182 nan 8.210 nan 0.000 0.405 147 F N 0.363 120.303 119.950 -0.017 0.000 2.206 147 F HA -0.100 4.568 4.527 0.235 0.000 0.298 147 F C 2.669 178.466 175.800 -0.005 0.000 1.090 147 F CA 1.155 59.153 58.000 -0.003 0.000 1.323 147 F CB -0.602 38.392 39.000 -0.010 0.000 1.028 147 F HN -0.086 nan 8.300 nan 0.000 0.492 148 R N 0.644 121.213 120.500 0.115 0.000 2.073 148 R HA -0.158 4.326 4.340 0.239 0.000 0.234 148 R C 1.649 177.964 176.300 0.026 0.000 1.134 148 R CA 2.094 58.230 56.100 0.059 0.000 0.952 148 R CB -0.372 29.946 30.300 0.030 0.000 0.850 148 R HN 0.097 nan 8.270 nan 0.000 0.433 149 D N 0.160 120.555 120.400 -0.008 0.000 2.219 149 D HA -0.074 4.709 4.640 0.239 0.000 0.205 149 D C 1.534 177.830 176.300 -0.007 0.000 0.970 149 D CA 1.286 55.275 54.000 -0.017 0.000 0.851 149 D CB -0.104 40.673 40.800 -0.039 0.000 0.943 149 D HN 0.413 nan 8.370 nan 0.000 0.488 150 A N -0.292 122.527 122.820 -0.001 0.000 2.119 150 A HA 0.315 4.779 4.320 0.239 0.000 0.217 150 A C 1.851 179.461 177.584 0.043 0.000 1.153 150 A CA 1.504 53.552 52.037 0.019 0.000 0.692 150 A CB -0.146 18.869 19.000 0.025 0.000 0.799 150 A HN 0.295 nan 8.150 nan 0.000 0.458 151 G N -2.225 106.605 108.800 0.051 0.000 2.168 151 G HA2 -0.135 3.968 3.960 0.239 0.000 0.197 151 G HA3 -0.135 3.968 3.960 0.239 0.000 0.197 151 G C 0.068 175.008 174.900 0.067 0.000 0.997 151 G CA 0.107 45.234 45.100 0.045 0.000 0.658 151 G HN 0.374 nan 8.290 nan 0.000 0.513 155 L N 2.159 123.347 121.223 -0.059 0.000 2.307 155 L HA 0.510 4.993 4.340 0.239 0.000 0.282 155 L C 0.114 176.870 176.870 -0.191 0.000 1.051 155 L CA -0.512 54.263 54.840 -0.108 0.000 0.804 155 L CB 1.105 43.140 42.059 -0.040 0.000 1.197 155 L HN 0.412 nan 8.230 nan 0.000 0.431 156 Q N 2.109 121.707 119.800 -0.335 0.000 2.528 156 Q HA 0.851 5.335 4.340 0.239 0.000 0.289 156 Q C -1.094 174.749 176.000 -0.263 0.000 1.091 156 Q CA -0.828 54.678 55.803 -0.495 0.000 0.797 156 Q CB 2.772 30.688 28.738 -1.370 0.000 1.466 156 Q HN 0.694 nan 8.270 nan 0.000 0.436 157 A N 0.579 123.357 122.820 -0.071 0.000 2.527 157 A HA 0.830 5.293 4.320 0.239 0.000 0.293 157 A C -1.868 175.909 177.584 0.321 0.000 1.117 157 A CA -0.648 51.443 52.037 0.090 0.000 0.723 157 A CB 1.400 20.408 19.000 0.013 0.000 1.313 157 A HN 0.662 nan 8.150 nan 0.000 0.411 158 Y N -0.925 119.490 120.300 0.192 0.000 2.477 158 Y HA 0.786 5.474 4.550 0.231 0.000 0.347 158 Y C -0.019 175.968 175.900 0.146 0.000 0.981 158 Y CA -1.236 56.967 58.100 0.171 0.000 1.033 158 Y CB 1.041 39.596 38.460 0.157 0.000 1.245 158 Y HN 0.718 nan 8.280 nan 0.000 0.455 159 R N 1.637 122.259 120.500 0.204 0.000 2.640 159 R HA 0.056 4.539 4.340 0.239 0.000 0.270 159 R C -0.846 175.570 176.300 0.193 0.000 1.024 159 R CA 0.750 56.927 56.100 0.128 0.000 1.085 159 R CB 0.239 30.595 30.300 0.092 0.000 0.963 159 R HN 0.966 nan 8.270 nan 0.000 0.426 160 Y N 1.769 122.050 120.300 -0.030 0.000 3.189 160 Y HA 0.088 4.770 4.550 0.220 0.000 0.213 160 Y C -0.802 175.079 175.900 -0.032 0.000 1.032 160 Y CA -0.260 57.811 58.100 -0.049 0.000 1.482 160 Y CB 0.224 38.565 38.460 -0.197 0.000 1.460 160 Y HN 0.562 nan 8.280 nan 0.000 0.398 161 Y N 2.886 123.175 120.300 -0.017 0.000 2.304 161 Y HA 0.422 5.112 4.550 0.233 0.000 0.328 161 Y C -0.911 174.958 175.900 -0.053 0.000 1.123 161 Y CA -0.730 57.321 58.100 -0.082 0.000 1.218 161 Y CB 0.853 39.288 38.460 -0.043 0.000 1.207 161 Y HN 0.177 nan 8.280 nan 0.000 0.495 162 D N 8.313 128.275 120.400 -0.729 0.000 2.460 162 D HA 0.331 5.115 4.640 0.239 0.000 0.232 162 D C -2.156 173.650 176.300 -0.824 0.000 1.079 162 D CA -2.682 50.986 54.000 -0.552 0.000 0.864 162 D CB 1.717 42.310 40.800 -0.345 0.000 1.048 162 D HN 0.297 nan 8.370 nan 0.000 0.523 163 P HA -0.084 nan 4.420 nan 0.000 0.223 163 P C 0.961 178.147 177.300 -0.189 0.000 1.151 163 P CA 0.811 63.775 63.100 -0.227 0.000 0.787 163 P CB 0.382 32.118 31.700 0.060 0.000 0.788 164 K N -0.490 119.794 120.400 -0.193 0.000 2.148 164 K HA -0.055 4.409 4.320 0.239 0.000 0.204 164 K C 1.641 178.131 176.600 -0.184 0.000 1.050 164 K CA 1.998 58.194 56.287 -0.152 0.000 0.942 164 K CB -0.390 32.036 32.500 -0.123 0.000 0.724 164 K HN 0.307 nan 8.250 nan 0.000 0.446 165 T N -4.060 110.354 114.554 -0.235 0.000 3.004 165 T HA 0.105 4.598 4.350 0.239 0.000 0.266 165 T C 0.729 175.267 174.700 -0.270 0.000 0.986 165 T CA -0.169 61.798 62.100 -0.223 0.000 0.902 165 T CB -0.321 68.447 68.868 -0.166 0.000 1.118 165 T HN 0.217 nan 8.240 nan 0.000 0.522 166 C N 2.651 121.740 119.300 -0.351 0.000 4.454 166 C HA -0.042 4.561 4.460 0.239 0.000 0.298 166 C C 0.967 175.920 174.990 -0.061 0.000 1.384 166 C CA 0.409 59.305 59.018 -0.202 0.000 2.002 166 C CB -3.162 24.407 27.740 -0.286 0.000 1.249 166 C HN 1.082 nan 8.230 nan 0.000 0.783 167 S N -1.735 113.810 115.700 -0.259 0.000 2.819 167 S HA 0.767 5.380 4.470 0.239 0.000 0.299 167 S C -0.648 173.796 174.600 -0.261 0.000 1.192 167 S CA -1.025 57.089 58.200 -0.142 0.000 0.847 167 S CB 1.038 64.180 63.200 -0.097 0.000 1.224 167 S HN 0.446 nan 8.310 nan 0.000 0.537 168 L N 1.802 122.879 121.223 -0.244 0.000 2.410 168 L HA 0.283 4.767 4.340 0.239 0.000 0.273 168 L C -0.513 176.226 176.870 -0.219 0.000 1.152 168 L CA 0.329 54.967 54.840 -0.337 0.000 0.855 168 L CB 0.592 42.444 42.059 -0.346 0.000 1.129 168 L HN 0.897 nan 8.230 nan 0.000 0.463 169 D N 3.935 124.205 120.400 -0.217 0.000 2.564 169 D HA -0.019 4.764 4.640 0.239 0.000 0.226 169 D C 0.764 177.040 176.300 -0.039 0.000 1.149 169 D CA -0.274 53.657 54.000 -0.114 0.000 0.994 169 D CB 0.125 40.860 40.800 -0.108 0.000 1.029 169 D HN 0.392 nan 8.370 nan 0.000 0.517 170 F N 1.973 121.825 119.950 -0.163 0.000 2.134 170 F HA -0.139 4.535 4.527 0.245 0.000 0.299 170 F C 2.252 178.008 175.800 -0.073 0.000 1.097 170 F CA 1.616 59.538 58.000 -0.129 0.000 1.264 170 F CB -0.458 38.466 39.000 -0.127 0.000 1.001 170 F HN 0.342 nan 8.300 nan 0.000 0.479 171 T N -0.783 113.696 114.554 -0.125 0.000 2.674 171 T HA -0.094 4.400 4.350 0.239 0.000 0.265 171 T C 2.306 176.911 174.700 -0.159 0.000 1.039 171 T CA 1.849 63.847 62.100 -0.169 0.000 1.150 171 T CB -1.142 67.684 68.868 -0.070 0.000 0.864 171 T HN 0.351 nan 8.240 nan 0.000 0.427 172 G N 0.629 109.374 108.800 -0.092 0.000 2.446 172 G HA2 -0.067 4.037 3.960 0.239 0.000 0.217 172 G HA3 -0.067 4.037 3.960 0.239 0.000 0.217 172 G C 1.970 176.849 174.900 -0.034 0.000 1.168 172 G CA 1.187 46.258 45.100 -0.047 0.000 0.771 172 G HN 0.720 nan 8.290 nan 0.000 0.551 173 A N 0.491 123.285 122.820 -0.042 0.000 1.877 173 A HA -0.010 4.453 4.320 0.239 0.000 0.216 173 A C 2.443 179.961 177.584 -0.109 0.000 1.186 173 A CA 2.122 54.175 52.037 0.027 0.000 0.620 173 A CB -0.349 18.702 19.000 0.086 0.000 0.822 173 A HN 0.301 nan 8.150 nan 0.000 0.443 174 M N -0.718 118.698 119.600 -0.307 0.000 2.229 174 M HA -0.107 4.516 4.480 0.239 0.000 0.264 174 M C 2.028 178.217 176.300 -0.185 0.000 1.063 174 M CA 1.654 56.758 55.300 -0.326 0.000 1.114 174 M CB -1.222 31.066 32.600 -0.521 0.000 1.387 174 M HN 0.706 nan 8.290 nan 0.000 0.420 175 E N 0.440 120.554 120.200 -0.144 0.000 2.046 175 E HA -0.201 4.293 4.350 0.239 0.000 0.190 175 E C 1.332 177.901 176.600 -0.052 0.000 0.982 175 E CA 1.263 57.612 56.400 -0.085 0.000 0.800 175 E CB 0.227 29.888 29.700 -0.064 0.000 0.756 175 E HN 0.349 nan 8.360 nan 0.000 0.449 176 D N 0.665 121.051 120.400 -0.022 0.000 2.097 176 D HA -0.139 4.645 4.640 0.239 0.000 0.195 176 D C 2.061 178.329 176.300 -0.053 0.000 0.989 176 D CA 1.005 55.018 54.000 0.022 0.000 0.827 176 D CB -0.244 40.637 40.800 0.136 0.000 0.966 176 D HN 0.296 nan 8.370 nan 0.000 0.456 177 I N 0.665 121.168 120.570 -0.112 0.000 2.361 177 I HA -0.208 4.106 4.170 0.239 0.000 0.251 177 I C 2.064 178.082 176.117 -0.166 0.000 1.133 177 I CA 0.737 61.913 61.300 -0.207 0.000 1.413 177 I CB -0.123 37.733 38.000 -0.240 0.000 1.073 177 I HN -0.127 nan 8.210 nan 0.000 0.424 178 S N 0.280 115.908 115.700 -0.119 0.000 2.481 178 S HA -0.056 4.557 4.470 0.239 0.000 0.231 178 S C 1.572 176.126 174.600 -0.078 0.000 0.996 178 S CA 0.944 59.089 58.200 -0.092 0.000 0.942 178 S CB -0.062 63.090 63.200 -0.080 0.000 0.768 178 S HN 0.412 nan 8.310 nan 0.000 0.520 179 K N 0.539 120.892 120.400 -0.078 0.000 2.372 179 K HA 0.295 4.759 4.320 0.239 0.000 0.200 179 K C -0.306 176.246 176.600 -0.080 0.000 1.022 179 K CA -0.020 56.235 56.287 -0.053 0.000 1.125 179 K CB 0.385 32.874 32.500 -0.017 0.000 0.855 179 K HN 0.316 nan 8.250 nan 0.000 0.524 180 I N 3.323 123.793 120.570 -0.167 0.000 2.416 180 I HA 0.099 4.412 4.170 0.239 0.000 0.288 180 I C -2.211 173.828 176.117 -0.131 0.000 1.051 180 I CA -2.361 58.777 61.300 -0.269 0.000 1.375 180 I CB 0.619 38.289 38.000 -0.551 0.000 1.407 180 I HN -0.224 nan 8.210 nan 0.000 0.516 181 P HA -0.043 nan 4.420 nan 0.000 0.264 181 P C -0.658 176.644 177.300 0.003 0.000 1.183 181 P CA -0.160 62.946 63.100 0.009 0.000 0.763 181 P CB 0.283 32.025 31.700 0.071 0.000 0.807 182 E N 2.905 123.109 120.200 0.006 0.000 2.418 182 E HA -0.005 4.488 4.350 0.239 0.000 0.261 182 E C -0.238 176.390 176.600 0.046 0.000 1.070 182 E CA -0.532 55.871 56.400 0.005 0.000 0.931 182 E CB 0.014 29.710 29.700 -0.008 0.000 0.954 182 E HN 0.296 nan 8.360 nan 0.000 0.439 183 K N 0.121 120.551 120.400 0.050 0.000 3.281 183 K HA -0.149 4.315 4.320 0.239 0.000 0.295 183 K C -0.645 176.144 176.600 0.315 0.000 1.233 183 K CA 0.668 57.026 56.287 0.118 0.000 0.866 183 K CB -1.999 30.488 32.500 -0.021 0.000 1.265 183 K HN 0.560 nan 8.250 nan 0.000 0.482 184 S N 0.242 116.079 115.700 0.229 0.000 2.686 184 S HA 0.586 5.199 4.470 0.239 0.000 0.270 184 S C 0.566 175.286 174.600 0.201 0.000 1.194 184 S CA -0.664 57.698 58.200 0.271 0.000 0.990 184 S CB 1.161 64.492 63.200 0.219 0.000 1.029 184 S HN 0.226 nan 8.310 nan 0.000 0.560 185 I N 1.401 122.070 120.570 0.165 0.000 2.404 185 I HA 0.486 4.799 4.170 0.239 0.000 0.293 185 I C -0.645 175.527 176.117 0.092 0.000 0.992 185 I CA -0.251 61.064 61.300 0.024 0.000 1.149 185 I CB 1.208 39.143 38.000 -0.109 0.000 1.315 185 I HN 0.425 nan 8.210 nan 0.000 0.446 186 I N 6.887 127.481 120.570 0.039 0.000 2.418 186 I HA 0.325 4.638 4.170 0.239 0.000 0.287 186 I C -1.180 174.946 176.117 0.015 0.000 1.008 186 I CA -0.823 60.504 61.300 0.046 0.000 1.104 186 I CB 1.527 39.488 38.000 -0.064 0.000 1.264 186 I HN 0.423 nan 8.210 nan 0.000 0.438 187 L N 8.490 129.728 121.223 0.025 0.000 2.290 187 L HA 0.462 4.945 4.340 0.239 0.000 0.284 187 L C -1.420 175.464 176.870 0.024 0.000 1.078 187 L CA -0.228 54.565 54.840 -0.078 0.000 0.815 187 L CB 1.236 43.143 42.059 -0.253 0.000 1.162 187 L HN 0.495 nan 8.230 nan 0.000 0.435 188 L N 5.382 126.532 121.223 -0.121 0.000 2.362 188 L HA 0.451 4.935 4.340 0.239 0.000 0.271 188 L C 0.078 177.023 176.870 0.125 0.000 1.002 188 L CA -0.576 54.242 54.840 -0.037 0.000 0.818 188 L CB 1.751 43.504 42.059 -0.509 0.000 1.298 188 L HN 0.534 nan 8.230 nan 0.000 0.420 189 H N 2.179 121.380 119.070 0.218 0.000 2.668 189 H HA 0.247 4.937 4.556 0.223 0.000 0.303 189 H C 0.750 176.379 175.328 0.502 0.000 1.074 189 H CA -0.049 56.194 56.048 0.326 0.000 1.406 189 H CB 1.643 31.610 29.762 0.343 0.000 1.442 189 H HN 0.825 nan 8.280 nan 0.000 0.482 190 A N 3.929 127.093 122.820 0.573 0.000 1.917 190 A HA -0.140 4.323 4.320 0.239 0.000 0.219 190 A C 1.101 178.948 177.584 0.437 0.000 1.182 190 A CA 1.639 53.948 52.037 0.454 0.000 0.633 190 A CB -0.417 18.689 19.000 0.175 0.000 0.819 190 A HN 0.846 nan 8.150 nan 0.000 0.448 191 C N -6.688 112.881 119.300 0.449 0.000 3.292 191 C HA 0.706 5.309 4.460 0.239 0.000 0.338 191 C C 0.413 175.658 174.990 0.424 0.000 1.323 191 C CA -0.750 58.522 59.018 0.424 0.000 1.232 191 C CB 0.800 28.724 27.740 0.307 0.000 1.517 191 C HN 2.284 nan 8.230 nan 0.000 0.470 192 A N 1.112 124.131 122.820 0.331 0.000 2.475 192 A HA -0.107 4.357 4.320 0.239 0.000 0.295 192 A C 0.253 178.005 177.584 0.280 0.000 1.457 192 A CA 1.218 53.382 52.037 0.211 0.000 0.734 192 A CB -2.234 16.785 19.000 0.032 0.000 1.118 192 A HN 2.118 nan 8.150 nan 0.000 0.400 193 H N 0.927 120.122 119.070 0.208 0.000 3.094 193 H HA 0.140 4.831 4.556 0.225 0.000 0.320 193 H C 0.250 175.624 175.328 0.076 0.000 1.000 193 H CA 1.428 57.523 56.048 0.079 0.000 1.413 193 H CB 0.422 30.146 29.762 -0.063 0.000 1.405 193 H HN 0.691 nan 8.280 nan 0.000 0.586 194 N N 6.757 125.275 118.700 -0.304 0.000 2.424 194 N HA 0.154 5.038 4.740 0.239 0.000 0.271 194 N C -2.278 172.916 175.510 -0.527 0.000 0.985 194 N CA -2.284 50.625 53.050 -0.235 0.000 0.921 194 N CB 1.750 40.189 38.487 -0.079 0.000 1.149 194 N HN 0.415 nan 8.380 nan 0.000 0.492 195 P HA 0.134 nan 4.420 nan 0.000 0.274 195 P C 0.568 177.803 177.300 -0.108 0.000 1.352 195 P CA 0.215 63.178 63.100 -0.229 0.000 0.947 195 P CB 0.298 31.945 31.700 -0.089 0.000 1.437 196 T N -4.961 109.451 114.554 -0.236 0.000 3.054 196 T HA 0.243 4.737 4.350 0.239 0.000 0.259 196 T C 1.666 176.441 174.700 0.125 0.000 1.092 196 T CA 1.123 63.054 62.100 -0.282 0.000 1.121 196 T CB -0.948 67.542 68.868 -0.629 0.000 0.912 196 T HN 0.150 nan 8.240 nan 0.000 0.489 197 G N 0.938 109.863 108.800 0.208 0.000 2.179 197 G HA2 -0.236 3.867 3.960 0.239 0.000 0.260 197 G HA3 -0.236 3.867 3.960 0.239 0.000 0.260 197 G C 0.248 175.272 174.900 0.206 0.000 0.977 197 G CA 0.319 45.542 45.100 0.204 0.000 0.641 197 G HN 1.539 nan 8.290 nan 0.000 0.533 198 V N -0.149 119.896 119.914 0.218 0.000 2.406 198 V HA 0.732 4.996 4.120 0.239 0.000 0.272 198 V C -0.711 175.480 176.094 0.162 0.000 1.043 198 V CA -0.690 61.700 62.300 0.150 0.000 0.915 198 V CB 1.523 33.407 31.823 0.102 0.000 0.988 198 V HN 0.131 nan 8.190 nan 0.000 0.466 199 D N 6.158 126.633 120.400 0.124 0.000 2.342 199 D HA 0.603 5.386 4.640 0.239 0.000 0.243 199 D C -2.703 173.577 176.300 -0.032 0.000 1.019 199 D CA -1.358 52.738 54.000 0.160 0.000 0.864 199 D CB 2.069 43.026 40.800 0.261 0.000 1.315 199 D HN 0.472 nan 8.370 nan 0.000 0.468 200 P HA 0.290 nan 4.420 nan 0.000 0.272 200 P C -0.262 176.900 177.300 -0.229 0.000 1.223 200 P CA -0.300 62.528 63.100 -0.453 0.000 0.784 200 P CB 0.873 31.938 31.700 -1.057 0.000 0.923 201 R N 0.603 120.971 120.500 -0.219 0.000 2.553 201 R HA 0.236 4.719 4.340 0.239 0.000 0.263 201 R C 1.758 178.079 176.300 0.035 0.000 1.066 201 R CA -0.428 55.632 56.100 -0.067 0.000 1.135 201 R CB 0.174 30.398 30.300 -0.127 0.000 1.148 201 R HN 0.469 nan 8.270 nan 0.000 0.558 202 Q N 0.812 120.622 119.800 0.017 0.000 2.096 202 Q HA -0.254 4.229 4.340 0.239 0.000 0.208 202 Q C 1.313 177.365 176.000 0.087 0.000 0.993 202 Q CA 1.578 57.356 55.803 -0.043 0.000 0.862 202 Q CB 0.065 28.484 28.738 -0.531 0.000 0.915 202 Q HN 0.455 nan 8.270 nan 0.000 0.416 203 E N 0.482 120.669 120.200 -0.021 0.000 2.150 203 E HA -0.143 4.350 4.350 0.239 0.000 0.193 203 E C 1.896 178.496 176.600 -0.000 0.000 0.985 203 E CA 0.909 57.310 56.400 0.001 0.000 0.814 203 E CB -0.029 29.642 29.700 -0.049 0.000 0.752 203 E HN 0.472 nan 8.360 nan 0.000 0.466 204 Q N -1.013 118.695 119.800 -0.154 0.000 2.123 204 Q HA -0.113 4.370 4.340 0.239 0.000 0.199 204 Q C 2.037 178.081 176.000 0.073 0.000 0.966 204 Q CA 0.974 56.541 55.803 -0.392 0.000 0.845 204 Q CB -0.235 27.997 28.738 -0.843 0.000 0.907 204 Q HN 0.361 nan 8.270 nan 0.000 0.439 205 W N 1.555 122.965 121.300 0.183 0.000 2.363 205 W HA -0.143 4.609 4.660 0.153 0.000 0.296 205 W C 2.138 178.905 176.519 0.412 0.000 1.212 205 W CA 0.676 58.266 57.345 0.409 0.000 1.260 205 W CB 0.190 29.981 29.460 0.552 0.000 1.131 205 W HN 0.063 nan 8.180 nan 0.000 0.530 206 K N -0.087 120.622 120.400 0.514 0.000 2.057 206 K HA -0.168 4.295 4.320 0.239 0.000 0.206 206 K C 1.795 178.585 176.600 0.317 0.000 1.050 206 K CA 1.203 57.718 56.287 0.381 0.000 0.935 206 K CB -0.254 32.396 32.500 0.251 0.000 0.715 206 K HN 0.026 nan 8.250 nan 0.000 0.439 207 E N 0.924 121.307 120.200 0.306 0.000 2.047 207 E HA -0.150 4.343 4.350 0.239 0.000 0.191 207 E C 2.078 178.829 176.600 0.251 0.000 0.987 207 E CA 0.773 57.339 56.400 0.277 0.000 0.799 207 E CB -0.230 29.707 29.700 0.395 0.000 0.752 207 E HN 0.088 nan 8.360 nan 0.000 0.449 208 L N 1.065 122.503 121.223 0.358 0.000 1.989 208 L HA -0.163 4.320 4.340 0.239 0.000 0.211 208 L C 2.321 179.326 176.870 0.226 0.000 1.071 208 L CA 2.084 57.131 54.840 0.346 0.000 0.749 208 L CB -1.179 41.186 42.059 0.510 0.000 0.890 208 L HN 0.066 nan 8.230 nan 0.000 0.431 209 A N -2.079 120.817 122.820 0.127 0.000 1.933 209 A HA -0.192 4.271 4.320 0.239 0.000 0.218 209 A C 2.446 179.880 177.584 -0.250 0.000 1.175 209 A CA 1.927 53.663 52.037 -0.502 0.000 0.628 209 A CB -0.759 17.812 19.000 -0.715 0.000 0.814 209 A HN 0.478 nan 8.150 nan 0.000 0.444 210 S N -0.368 115.300 115.700 -0.054 0.000 2.359 210 S HA -0.148 4.466 4.470 0.239 0.000 0.224 210 S C 1.905 176.476 174.600 -0.047 0.000 1.035 210 S CA 1.619 59.798 58.200 -0.036 0.000 1.018 210 S CB -0.496 62.719 63.200 0.026 0.000 0.876 210 S HN 0.392 nan 8.310 nan 0.000 0.448 211 V N 1.786 121.686 119.914 -0.023 0.000 2.427 211 V HA -0.101 4.163 4.120 0.239 0.000 0.248 211 V C 2.467 178.531 176.094 -0.051 0.000 1.051 211 V CA 1.583 63.862 62.300 -0.035 0.000 1.048 211 V CB -0.976 30.826 31.823 -0.033 0.000 0.666 211 V HN 0.553 nan 8.190 nan 0.000 0.456 212 V N -0.548 119.334 119.914 -0.052 0.000 2.548 212 V HA -0.181 4.083 4.120 0.239 0.000 0.249 212 V C 2.306 178.366 176.094 -0.057 0.000 1.055 212 V CA 2.327 64.606 62.300 -0.035 0.000 1.065 212 V CB -0.537 31.321 31.823 0.058 0.000 0.681 212 V HN 0.533 nan 8.190 nan 0.000 0.462 213 K N 0.264 120.604 120.400 -0.101 0.000 2.025 213 K HA -0.224 4.239 4.320 0.239 0.000 0.207 213 K C 2.341 178.904 176.600 -0.061 0.000 1.049 213 K CA 1.946 58.178 56.287 -0.091 0.000 0.933 213 K CB -0.176 32.252 32.500 -0.119 0.000 0.714 213 K HN 0.472 nan 8.250 nan 0.000 0.438 214 K N 0.745 121.111 120.400 -0.057 0.000 2.057 214 K HA -0.069 4.394 4.320 0.239 0.000 0.207 214 K C 1.684 178.259 176.600 -0.041 0.000 1.049 214 K CA 1.313 57.574 56.287 -0.044 0.000 0.931 214 K CB 0.164 32.641 32.500 -0.039 0.000 0.714 214 K HN 0.078 nan 8.250 nan 0.000 0.440 215 R N 0.236 120.709 120.500 -0.046 0.000 2.310 215 R HA 0.061 4.544 4.340 0.239 0.000 0.202 215 R C 0.168 176.446 176.300 -0.037 0.000 0.933 215 R CA 0.358 56.431 56.100 -0.045 0.000 1.054 215 R CB -0.668 29.596 30.300 -0.062 0.000 0.985 215 R HN 0.248 nan 8.270 nan 0.000 0.489 216 N N 0.782 119.461 118.700 -0.035 0.000 2.714 216 N HA -0.180 4.704 4.740 0.239 0.000 0.253 216 N C -1.288 174.219 175.510 -0.006 0.000 1.024 216 N CA 0.258 53.291 53.050 -0.030 0.000 0.726 216 N CB -0.837 37.623 38.487 -0.046 0.000 0.908 216 N HN 0.053 nan 8.380 nan 0.000 0.542 217 L N 0.618 121.847 121.223 0.010 0.000 2.379 217 L HA 0.459 4.943 4.340 0.239 0.000 0.269 217 L C 0.467 177.382 176.870 0.076 0.000 1.084 217 L CA -0.503 54.361 54.840 0.040 0.000 0.802 217 L CB 1.231 43.288 42.059 -0.005 0.000 1.175 217 L HN 0.311 nan 8.230 nan 0.000 0.448 218 L N 3.485 124.761 121.223 0.088 0.000 2.278 218 L HA 0.479 4.963 4.340 0.239 0.000 0.287 218 L C -0.240 176.655 176.870 0.042 0.000 1.072 218 L CA -0.331 54.538 54.840 0.048 0.000 0.819 218 L CB 0.817 42.809 42.059 -0.111 0.000 1.176 218 L HN 0.748 nan 8.230 nan 0.000 0.435 219 A N 6.049 128.933 122.820 0.108 0.000 2.302 219 A HA 0.265 4.729 4.320 0.239 0.000 0.295 219 A C -1.140 176.521 177.584 0.128 0.000 1.235 219 A CA -0.369 51.733 52.037 0.108 0.000 0.876 219 A CB 0.084 19.233 19.000 0.247 0.000 1.133 219 A HN 0.645 nan 8.150 nan 0.000 0.533 220 Y N 3.538 123.797 120.300 -0.069 0.000 2.417 220 Y HA 0.531 5.222 4.550 0.235 0.000 0.336 220 Y C -1.238 174.631 175.900 -0.052 0.000 0.961 220 Y CA -1.816 56.295 58.100 0.018 0.000 1.215 220 Y CB 0.206 38.684 38.460 0.031 0.000 1.120 220 Y HN 0.556 nan 8.280 nan 0.000 0.499 221 F N 4.094 124.249 119.950 0.341 0.000 2.410 221 F HA 0.211 4.870 4.527 0.220 0.000 0.348 221 F C 0.402 176.315 175.800 0.189 0.000 1.106 221 F CA -0.265 57.830 58.000 0.159 0.000 1.163 221 F CB 0.776 39.781 39.000 0.008 0.000 1.129 221 F HN 0.382 nan 8.300 nan 0.000 0.516 222 D N 5.038 125.567 120.400 0.215 0.000 2.373 222 D HA 0.201 4.984 4.640 0.239 0.000 0.227 222 D C -0.853 175.509 176.300 0.104 0.000 1.091 222 D CA -0.319 53.735 54.000 0.090 0.000 0.840 222 D CB 0.952 41.698 40.800 -0.089 0.000 1.060 222 D HN 0.527 nan 8.370 nan 0.000 0.502 223 M N 4.110 123.749 119.600 0.064 0.000 2.561 223 M HA 0.439 5.063 4.480 0.239 0.000 0.266 223 M C -0.001 176.214 176.300 -0.141 0.000 1.080 223 M CA -0.533 54.772 55.300 0.008 0.000 0.993 223 M CB 0.857 33.451 32.600 -0.011 0.000 1.303 223 M HN 0.417 nan 8.290 nan 0.000 0.462 224 A N 2.460 125.108 122.820 -0.287 0.000 2.218 224 A HA 0.108 4.571 4.320 0.239 0.000 0.209 224 A C 0.067 177.120 177.584 -0.885 0.000 1.168 224 A CA 0.643 52.276 52.037 -0.672 0.000 0.804 224 A CB -0.059 18.327 19.000 -1.024 0.000 0.834 224 A HN 0.814 nan 8.150 nan 0.000 0.482 225 Y N -0.390 119.883 120.300 -0.045 0.000 2.696 225 Y HA 0.298 4.975 4.550 0.211 0.000 0.255 225 Y C 0.462 176.421 175.900 0.100 0.000 1.103 225 Y CA -1.076 57.038 58.100 0.023 0.000 1.126 225 Y CB -0.326 38.191 38.460 0.095 0.000 1.197 225 Y HN 0.356 nan 8.280 nan 0.000 0.574 226 Q N 0.888 120.756 119.800 0.115 0.000 2.255 226 Q HA 0.343 4.827 4.340 0.239 0.000 0.280 226 Q C 1.238 177.328 176.000 0.150 0.000 1.068 226 Q CA 1.561 57.426 55.803 0.104 0.000 0.911 226 Q CB 0.302 29.052 28.738 0.020 0.000 1.157 226 Q HN 0.815 nan 8.270 nan 0.000 0.380 227 G N 3.924 112.792 108.800 0.114 0.000 2.420 227 G HA2 -0.370 3.733 3.960 0.239 0.000 0.221 227 G HA3 -0.370 3.733 3.960 0.239 0.000 0.221 227 G C 0.329 175.279 174.900 0.083 0.000 1.117 227 G CA 0.273 45.397 45.100 0.040 0.000 0.657 227 G HN 0.692 nan 8.290 nan 0.000 0.512 228 F N 2.664 122.638 119.950 0.039 0.000 2.259 228 F HA 0.419 5.077 4.527 0.218 0.000 0.298 228 F C 2.671 178.478 175.800 0.011 0.000 1.088 228 F CA 2.156 60.181 58.000 0.041 0.000 1.358 228 F CB -0.217 38.876 39.000 0.156 0.000 1.040 228 F HN 0.433 nan 8.300 nan 0.000 0.505 229 A N -0.292 122.627 122.820 0.165 0.000 1.825 229 A HA -0.168 4.295 4.320 0.239 0.000 0.214 229 A C 2.253 179.811 177.584 -0.044 0.000 1.206 229 A CA 2.164 54.232 52.037 0.053 0.000 0.609 229 A CB -1.310 17.776 19.000 0.144 0.000 0.851 229 A HN 0.420 nan 8.150 nan 0.000 0.445 230 S N -3.017 112.672 115.700 -0.018 0.000 2.523 230 S HA 0.429 5.042 4.470 0.239 0.000 0.217 230 S C 1.344 175.900 174.600 -0.074 0.000 0.996 230 S CA 1.106 59.281 58.200 -0.042 0.000 0.921 230 S CB 0.440 63.633 63.200 -0.012 0.000 0.829 230 S HN 2.061 nan 8.310 nan 0.000 0.495 231 G N 0.948 109.694 108.800 -0.089 0.000 2.195 231 G HA2 -0.196 3.908 3.960 0.239 0.000 0.246 231 G HA3 -0.196 3.908 3.960 0.239 0.000 0.246 231 G C -0.326 174.507 174.900 -0.112 0.000 0.984 231 G CA 0.193 45.222 45.100 -0.118 0.000 0.633 231 G HN 0.646 nan 8.290 nan 0.000 0.525 232 D N 0.484 120.838 120.400 -0.076 0.000 2.471 232 D HA 0.453 5.237 4.640 0.239 0.000 0.245 232 D C 1.963 178.235 176.300 -0.048 0.000 1.116 232 D CA -0.260 53.698 54.000 -0.070 0.000 0.853 232 D CB 0.818 41.589 40.800 -0.048 0.000 1.123 232 D HN 0.449 nan 8.370 nan 0.000 0.540 233 I N 1.795 122.321 120.570 -0.074 0.000 2.361 233 I HA -0.174 4.139 4.170 0.239 0.000 0.251 233 I C 1.134 177.243 176.117 -0.013 0.000 1.133 233 I CA 0.836 62.113 61.300 -0.039 0.000 1.413 233 I CB -0.102 37.872 38.000 -0.043 0.000 1.073 233 I HN 0.107 nan 8.210 nan 0.000 0.424 234 N N 1.521 120.214 118.700 -0.011 0.000 2.207 234 N HA -0.143 4.741 4.740 0.239 0.000 0.182 234 N C 2.007 177.556 175.510 0.065 0.000 1.020 234 N CA 1.323 54.382 53.050 0.015 0.000 0.858 234 N CB -0.427 38.068 38.487 0.015 0.000 0.991 234 N HN 0.494 nan 8.380 nan 0.000 0.427 235 R N 1.304 121.834 120.500 0.051 0.000 2.073 235 R HA -0.105 4.379 4.340 0.239 0.000 0.234 235 R C 0.940 177.302 176.300 0.104 0.000 1.134 235 R CA 1.599 57.741 56.100 0.070 0.000 0.952 235 R CB -0.033 30.273 30.300 0.011 0.000 0.850 235 R HN 0.008 nan 8.270 nan 0.000 0.433 236 D N 0.014 120.455 120.400 0.069 0.000 2.218 236 D HA -0.111 4.672 4.640 0.239 0.000 0.204 236 D C 1.084 177.417 176.300 0.055 0.000 0.976 236 D CA 1.429 55.480 54.000 0.085 0.000 0.853 236 D CB 0.043 40.892 40.800 0.082 0.000 0.939 236 D HN 0.429 nan 8.370 nan 0.000 0.481 237 A N -0.958 121.871 122.820 0.016 0.000 2.345 237 A HA 0.101 4.565 4.320 0.239 0.000 0.225 237 A C 1.654 179.160 177.584 -0.130 0.000 1.243 237 A CA -0.414 51.571 52.037 -0.087 0.000 0.875 237 A CB -0.744 18.189 19.000 -0.111 0.000 0.929 237 A HN 0.251 nan 8.150 nan 0.000 0.502 238 W N 0.965 122.156 121.300 -0.181 0.000 2.317 238 W HA -0.297 4.467 4.660 0.174 0.000 0.318 238 W C 2.222 178.585 176.519 -0.259 0.000 1.227 238 W CA 2.881 60.122 57.345 -0.172 0.000 1.269 238 W CB -0.093 29.299 29.460 -0.115 0.000 1.155 238 W HN 0.357 nan 8.180 nan 0.000 0.484 239 A N 0.254 122.882 122.820 -0.319 0.000 1.930 239 A HA -0.171 4.293 4.320 0.239 0.000 0.217 239 A C 2.076 179.158 177.584 -0.836 0.000 1.175 239 A CA 1.527 53.084 52.037 -0.802 0.000 0.627 239 A CB -1.139 16.727 19.000 -1.889 0.000 0.815 239 A HN 0.468 nan 8.150 nan 0.000 0.443 240 L N -0.253 120.373 121.223 -0.995 0.000 1.994 240 L HA -0.180 4.303 4.340 0.239 0.000 0.208 240 L C 2.535 179.028 176.870 -0.628 0.000 1.071 240 L CA 2.129 56.215 54.840 -1.256 0.000 0.745 240 L CB -0.734 40.694 42.059 -1.052 0.000 0.892 240 L HN 0.418 nan 8.230 nan 0.000 0.431 241 R N -1.259 118.939 120.500 -0.504 0.000 2.096 241 R HA -0.237 4.246 4.340 0.239 0.000 0.235 241 R C 2.231 178.320 176.300 -0.352 0.000 1.127 241 R CA 1.569 57.447 56.100 -0.371 0.000 0.968 241 R CB -0.609 29.490 30.300 -0.334 0.000 0.861 241 R HN 0.532 nan 8.270 nan 0.000 0.440 242 H N 0.203 118.905 119.070 -0.614 0.000 2.321 242 H HA -0.123 4.577 4.556 0.239 0.000 0.300 242 H C 1.597 176.821 175.328 -0.175 0.000 1.087 242 H CA 1.732 57.447 56.048 -0.554 0.000 1.319 242 H CB -0.217 28.968 29.762 -0.960 0.000 1.379 242 H HN 0.028 nan 8.280 nan 0.000 0.501 243 F N 0.478 120.220 119.950 -0.347 0.000 2.091 243 F HA -0.195 4.485 4.527 0.255 0.000 0.299 243 F C 2.564 178.241 175.800 -0.204 0.000 1.103 243 F CA 1.608 59.493 58.000 -0.192 0.000 1.228 243 F CB -0.683 38.345 39.000 0.047 0.000 0.984 243 F HN 0.221 nan 8.300 nan 0.000 0.477 244 I N -0.497 120.058 120.570 -0.026 0.000 2.394 244 I HA -0.240 4.073 4.170 0.239 0.000 0.251 244 I C 2.398 178.447 176.117 -0.115 0.000 1.136 244 I CA 1.352 62.615 61.300 -0.063 0.000 1.425 244 I CB -0.511 37.440 38.000 -0.082 0.000 1.079 244 I HN 0.210 nan 8.210 nan 0.000 0.425 245 E N 0.869 120.960 120.200 -0.181 0.000 2.106 245 E HA -0.238 4.256 4.350 0.239 0.000 0.192 245 E C 1.904 178.389 176.600 -0.192 0.000 0.984 245 E CA 0.933 57.227 56.400 -0.177 0.000 0.806 245 E CB 0.136 29.719 29.700 -0.195 0.000 0.750 245 E HN 0.388 nan 8.360 nan 0.000 0.458 246 Q N -0.513 119.112 119.800 -0.292 0.000 2.515 246 Q HA 0.018 4.502 4.340 0.239 0.000 0.212 246 Q C 1.038 176.940 176.000 -0.163 0.000 0.970 246 Q CA 0.997 56.640 55.803 -0.266 0.000 0.941 246 Q CB 0.758 29.247 28.738 -0.416 0.000 0.998 246 Q HN 0.523 nan 8.270 nan 0.000 0.518 247 G N 0.955 109.683 108.800 -0.119 0.000 2.131 247 G HA2 -0.226 3.878 3.960 0.239 0.000 0.223 247 G HA3 -0.226 3.878 3.960 0.239 0.000 0.223 247 G C 0.074 174.945 174.900 -0.048 0.000 0.990 247 G CA -0.159 44.899 45.100 -0.071 0.000 0.671 247 G HN 0.325 nan 8.290 nan 0.000 0.521 248 I N 1.544 122.091 120.570 -0.037 0.000 2.301 248 I HA 0.247 4.560 4.170 0.239 0.000 0.292 248 I C -0.639 175.521 176.117 0.071 0.000 1.046 248 I CA -0.689 60.629 61.300 0.030 0.000 1.282 248 I CB 0.907 38.946 38.000 0.065 0.000 1.409 248 I HN -0.099 nan 8.210 nan 0.000 0.484 249 D N 7.027 127.464 120.400 0.061 0.000 2.365 249 D HA 0.216 4.999 4.640 0.239 0.000 0.237 249 D C 0.286 176.639 176.300 0.089 0.000 1.190 249 D CA 0.011 54.047 54.000 0.059 0.000 0.867 249 D CB 1.368 42.196 40.800 0.046 0.000 1.050 249 D HN 0.322 nan 8.370 nan 0.000 0.491 250 V N 0.589 120.562 119.914 0.098 0.000 3.369 250 V HA 0.712 4.976 4.120 0.239 0.000 0.309 250 V C 0.249 176.353 176.094 0.016 0.000 1.069 250 V CA -0.720 61.654 62.300 0.125 0.000 1.042 250 V CB 1.606 33.573 31.823 0.240 0.000 1.192 250 V HN 0.247 nan 8.190 nan 0.000 0.447 251 V N 0.298 120.201 119.914 -0.019 0.000 2.823 251 V HA 0.924 5.188 4.120 0.239 0.000 0.312 251 V C -0.764 175.276 176.094 -0.089 0.000 1.072 251 V CA -0.644 61.524 62.300 -0.220 0.000 0.937 251 V CB 1.266 32.912 31.823 -0.295 0.000 1.013 251 V HN 1.440 nan 8.190 nan 0.000 0.430 252 L N 2.435 123.559 121.223 -0.166 0.000 2.506 252 L HA 0.870 5.354 4.340 0.239 0.000 0.257 252 L C -0.660 176.355 176.870 0.242 0.000 0.964 252 L CA -0.009 54.916 54.840 0.141 0.000 0.836 252 L CB 2.239 44.295 42.059 -0.005 0.000 1.384 252 L HN 0.998 nan 8.230 nan 0.000 0.410 253 S N 2.144 118.090 115.700 0.411 0.000 2.473 253 S HA 0.702 5.316 4.470 0.239 0.000 0.307 253 S C -1.124 173.563 174.600 0.146 0.000 1.094 253 S CA -0.443 57.979 58.200 0.370 0.000 1.070 253 S CB 1.036 64.494 63.200 0.431 0.000 1.019 253 S HN 0.728 nan 8.310 nan 0.000 0.480 254 Q N 1.897 121.748 119.800 0.086 0.000 2.342 254 Q HA 0.598 5.081 4.340 0.239 0.000 0.267 254 Q C -1.146 174.802 176.000 -0.087 0.000 1.038 254 Q CA -0.670 55.093 55.803 -0.066 0.000 0.832 254 Q CB 2.164 30.826 28.738 -0.126 0.000 1.323 254 Q HN 0.571 nan 8.270 nan 0.000 0.448 255 S N 1.072 116.622 115.700 -0.250 0.000 2.526 255 S HA 0.468 5.081 4.470 0.239 0.000 0.293 255 S C -1.039 173.321 174.600 -0.401 0.000 1.092 255 S CA -0.356 57.719 58.200 -0.208 0.000 0.980 255 S CB 0.613 63.684 63.200 -0.214 0.000 1.048 255 S HN 0.648 nan 8.310 nan 0.000 0.483 256 Y N 2.642 122.904 120.300 -0.064 0.000 2.507 256 Y HA 0.373 5.075 4.550 0.252 0.000 0.254 256 Y C 2.008 177.772 175.900 -0.227 0.000 1.171 256 Y CA 0.221 58.266 58.100 -0.092 0.000 1.238 256 Y CB -0.140 38.282 38.460 -0.064 0.000 1.148 256 Y HN 0.808 nan 8.280 nan 0.000 0.525 257 A N 0.154 122.837 122.820 -0.229 0.000 1.865 257 A HA -0.254 4.210 4.320 0.239 0.000 0.217 257 A C 1.519 178.473 177.584 -1.050 0.000 1.191 257 A CA 2.481 54.157 52.037 -0.601 0.000 0.623 257 A CB -0.670 18.045 19.000 -0.474 0.000 0.826 257 A HN 0.525 nan 8.150 nan 0.000 0.444 258 H N -0.430 118.289 119.070 -0.585 0.000 2.370 258 H HA -0.014 4.690 4.556 0.248 0.000 0.304 258 H C 2.046 177.182 175.328 -0.321 0.000 1.055 258 H CA 1.360 57.039 56.048 -0.615 0.000 1.373 258 H CB -0.263 28.980 29.762 -0.864 0.000 1.423 258 H HN 0.848 nan 8.280 nan 0.000 0.533 259 N N 0.117 118.833 118.700 0.026 0.000 2.309 259 N HA -0.117 4.766 4.740 0.239 0.000 0.182 259 N C 1.330 177.104 175.510 0.440 0.000 1.018 259 N CA 1.045 54.297 53.050 0.336 0.000 0.876 259 N CB 0.058 38.770 38.487 0.374 0.000 0.972 259 N HN 0.276 nan 8.380 nan 0.000 0.434 260 M N -0.709 119.008 119.600 0.195 0.000 2.306 260 M HA 0.224 4.847 4.480 0.239 0.000 0.292 260 M C 0.614 176.911 176.300 -0.005 0.000 1.018 260 M CA 0.119 55.493 55.300 0.122 0.000 1.007 260 M CB 1.257 33.836 32.600 -0.035 0.000 1.510 260 M HN 0.332 nan 8.290 nan 0.000 0.537 261 G N 1.790 110.513 108.800 -0.128 0.000 2.249 261 G HA2 -0.241 3.863 3.960 0.239 0.000 0.273 261 G HA3 -0.241 3.863 3.960 0.239 0.000 0.273 261 G C 0.208 174.988 174.900 -0.200 0.000 1.036 261 G CA -0.123 44.876 45.100 -0.170 0.000 0.824 261 G HN 0.350 nan 8.290 nan 0.000 0.504 262 L N -0.414 120.617 121.223 -0.321 0.000 2.629 262 L HA 0.359 4.843 4.340 0.239 0.000 0.230 262 L C 2.235 179.022 176.870 -0.140 0.000 1.151 262 L CA -0.278 54.459 54.840 -0.171 0.000 0.924 262 L CB -1.178 40.798 42.059 -0.139 0.000 1.137 262 L HN 0.444 nan 8.230 nan 0.000 0.457 263 Y N 0.347 120.595 120.300 -0.086 0.000 1.807 263 Y HA -0.441 4.253 4.550 0.239 0.000 0.160 263 Y C 2.377 178.241 175.900 -0.061 0.000 1.054 263 Y CA 2.081 60.124 58.100 -0.095 0.000 0.792 263 Y CB -1.579 36.825 38.460 -0.093 0.000 0.659 263 Y HN 0.257 nan 8.280 nan 0.000 0.624 264 G N -0.883 108.003 108.800 0.143 0.000 2.625 264 G HA2 -0.119 3.984 3.960 0.239 0.000 0.214 264 G HA3 -0.119 3.984 3.960 0.239 0.000 0.214 264 G C 1.245 176.146 174.900 0.003 0.000 1.132 264 G CA 0.828 45.961 45.100 0.055 0.000 0.782 264 G HN 0.440 nan 8.290 nan 0.000 0.538 265 E N 0.366 120.554 120.200 -0.020 0.000 2.442 265 E HA 0.008 4.502 4.350 0.239 0.000 0.195 265 E C 0.346 176.895 176.600 -0.084 0.000 1.030 265 E CA -0.115 56.248 56.400 -0.061 0.000 0.869 265 E CB 0.179 29.831 29.700 -0.080 0.000 0.857 265 E HN 0.136 nan 8.360 nan 0.000 0.505 266 R N -0.121 120.340 120.500 -0.065 0.000 2.877 266 R HA -0.162 4.321 4.340 0.239 0.000 0.275 266 R C -0.514 175.735 176.300 -0.086 0.000 0.924 266 R CA 0.756 56.818 56.100 -0.063 0.000 0.715 266 R CB -2.860 27.396 30.300 -0.074 0.000 1.761 266 R HN 0.154 nan 8.270 nan 0.000 0.498 267 A N 0.663 123.449 122.820 -0.056 0.000 2.318 267 A HA 0.870 5.333 4.320 0.239 0.000 0.317 267 A C 0.582 178.302 177.584 0.228 0.000 1.159 267 A CA 0.297 52.297 52.037 -0.061 0.000 0.799 267 A CB 2.004 20.873 19.000 -0.219 0.000 1.194 267 A HN 0.873 nan 8.150 nan 0.000 0.479 268 G N -0.304 108.692 108.800 0.326 0.000 2.600 268 G HA2 0.861 4.964 3.960 0.239 0.000 0.293 268 G HA3 0.861 4.964 3.960 0.239 0.000 0.293 268 G C -1.067 174.129 174.900 0.494 0.000 1.408 268 G CA 0.157 45.512 45.100 0.425 0.000 0.782 268 G HN 1.948 nan 8.290 nan 0.000 0.482 269 A N -1.031 122.003 122.820 0.356 0.000 2.604 269 A HA 0.767 5.230 4.320 0.239 0.000 0.295 269 A C -2.143 175.617 177.584 0.292 0.000 1.067 269 A CA -0.557 51.667 52.037 0.311 0.000 0.683 269 A CB 1.752 20.866 19.000 0.190 0.000 1.281 269 A HN 1.742 nan 8.150 nan 0.000 0.407 270 F N 1.125 121.147 119.950 0.120 0.000 2.482 270 F HA 0.784 5.454 4.527 0.237 0.000 0.331 270 F C -0.246 175.577 175.800 0.039 0.000 1.115 270 F CA -0.067 57.986 58.000 0.089 0.000 0.955 270 F CB 2.282 41.336 39.000 0.089 0.000 1.136 270 F HN 0.514 nan 8.300 nan 0.000 0.452 271 T N 5.618 119.630 114.554 -0.904 0.000 2.912 271 T HA 0.549 5.042 4.350 0.239 0.000 0.299 271 T C -1.476 172.730 174.700 -0.822 0.000 1.052 271 T CA -0.637 61.080 62.100 -0.638 0.000 0.996 271 T CB 1.702 70.417 68.868 -0.256 0.000 1.070 271 T HN 0.599 nan 8.240 nan 0.000 0.465 272 V N 4.177 123.786 119.914 -0.508 0.000 2.540 272 V HA 0.636 4.899 4.120 0.239 0.000 0.302 272 V C -1.091 174.921 176.094 -0.136 0.000 1.035 272 V CA -0.977 61.114 62.300 -0.349 0.000 0.873 272 V CB 1.008 32.632 31.823 -0.331 0.000 0.992 272 V HN 0.765 nan 8.190 nan 0.000 0.428 273 I N 6.457 126.982 120.570 -0.076 0.000 2.325 273 I HA 0.395 4.709 4.170 0.239 0.000 0.291 273 I C 0.462 176.583 176.117 0.007 0.000 1.019 273 I CA 0.150 61.448 61.300 -0.004 0.000 1.302 273 I CB 0.617 38.619 38.000 0.004 0.000 1.401 273 I HN 0.695 nan 8.210 nan 0.000 0.485 274 C N 5.542 124.845 119.300 0.006 0.000 2.423 274 C HA 0.395 4.998 4.460 0.239 0.000 0.378 274 C C 2.197 177.192 174.990 0.007 0.000 1.244 274 C CA -0.612 58.410 59.018 0.006 0.000 1.978 274 C CB 1.891 29.616 27.740 -0.025 0.000 2.252 274 C HN 0.827 nan 8.230 nan 0.000 0.526 275 R N 0.272 120.777 120.500 0.008 0.000 2.090 275 R HA 0.004 4.488 4.340 0.239 0.000 0.228 275 R C -0.289 176.006 176.300 -0.009 0.000 1.110 275 R CA 1.825 57.927 56.100 0.004 0.000 0.973 275 R CB 0.085 30.389 30.300 0.008 0.000 0.869 275 R HN 0.973 nan 8.270 nan 0.000 0.440 276 D N -4.424 115.964 120.400 -0.021 0.000 2.713 276 D HA 0.203 4.987 4.640 0.239 0.000 0.306 276 D C -0.242 176.021 176.300 -0.062 0.000 1.299 276 D CA -0.215 53.763 54.000 -0.036 0.000 0.823 276 D CB 0.473 41.254 40.800 -0.031 0.000 1.353 276 D HN -0.121 nan 8.370 nan 0.000 0.447 277 A N -0.408 122.365 122.820 -0.079 0.000 2.070 277 A HA -0.166 4.298 4.320 0.239 0.000 0.220 277 A C 1.780 179.307 177.584 -0.096 0.000 1.159 277 A CA 1.782 53.750 52.037 -0.114 0.000 0.656 277 A CB -0.821 18.108 19.000 -0.118 0.000 0.800 277 A HN 0.607 nan 8.150 nan 0.000 0.453 278 E N 0.814 120.974 120.200 -0.067 0.000 2.015 278 E HA -0.249 4.245 4.350 0.239 0.000 0.191 278 E C 1.891 178.460 176.600 -0.052 0.000 0.991 278 E CA 1.781 58.149 56.400 -0.053 0.000 0.802 278 E CB -0.546 29.132 29.700 -0.037 0.000 0.759 278 E HN 0.720 nan 8.360 nan 0.000 0.447 279 E N 0.011 120.185 120.200 -0.043 0.000 2.160 279 E HA -0.180 4.314 4.350 0.239 0.000 0.195 279 E C 1.938 178.506 176.600 -0.053 0.000 0.991 279 E CA 1.253 57.633 56.400 -0.033 0.000 0.810 279 E CB -0.200 29.491 29.700 -0.014 0.000 0.742 279 E HN 0.330 nan 8.360 nan 0.000 0.466 280 A N 1.284 124.055 122.820 -0.082 0.000 1.933 280 A HA -0.180 4.283 4.320 0.239 0.000 0.218 280 A C 2.016 179.528 177.584 -0.119 0.000 1.175 280 A CA 1.409 53.373 52.037 -0.121 0.000 0.628 280 A CB -0.300 18.588 19.000 -0.186 0.000 0.814 280 A HN 0.088 nan 8.150 nan 0.000 0.444 281 K N -0.145 120.193 120.400 -0.104 0.000 2.148 281 K HA -0.076 4.387 4.320 0.239 0.000 0.204 281 K C 2.100 178.660 176.600 -0.066 0.000 1.050 281 K CA 1.115 57.350 56.287 -0.086 0.000 0.942 281 K CB -0.287 32.169 32.500 -0.073 0.000 0.724 281 K HN 0.509 nan 8.250 nan 0.000 0.446 282 R N 0.647 121.111 120.500 -0.060 0.000 2.062 282 R HA -0.076 4.408 4.340 0.239 0.000 0.231 282 R C 2.471 178.731 176.300 -0.066 0.000 1.136 282 R CA 1.411 57.479 56.100 -0.053 0.000 0.948 282 R CB -0.726 29.547 30.300 -0.044 0.000 0.845 282 R HN 0.151 nan 8.270 nan 0.000 0.430 283 V N 0.445 120.318 119.914 -0.068 0.000 2.626 283 V HA -0.182 4.081 4.120 0.239 0.000 0.252 283 V C 1.938 177.978 176.094 -0.090 0.000 1.067 283 V CA 2.043 64.300 62.300 -0.072 0.000 1.081 283 V CB -0.269 31.525 31.823 -0.049 0.000 0.686 283 V HN 0.345 nan 8.190 nan 0.000 0.468 284 E N 1.219 121.366 120.200 -0.088 0.000 2.077 284 E HA -0.220 4.273 4.350 0.239 0.000 0.193 284 E C 2.322 178.904 176.600 -0.030 0.000 0.989 284 E CA 1.684 58.042 56.400 -0.069 0.000 0.800 284 E CB -0.228 29.428 29.700 -0.073 0.000 0.746 284 E HN 0.901 nan 8.360 nan 0.000 0.452 285 S N 0.060 115.744 115.700 -0.028 0.000 2.382 285 S HA -0.166 4.448 4.470 0.239 0.000 0.228 285 S C 1.935 176.552 174.600 0.028 0.000 1.027 285 S CA 0.787 58.984 58.200 -0.004 0.000 0.991 285 S CB -0.123 63.071 63.200 -0.009 0.000 0.823 285 S HN 0.209 nan 8.310 nan 0.000 0.469 286 Q N 0.542 120.361 119.800 0.031 0.000 2.083 286 Q HA 0.151 4.634 4.340 0.239 0.000 0.198 286 Q C 2.200 178.325 176.000 0.209 0.000 0.969 286 Q CA 0.674 56.546 55.803 0.114 0.000 0.838 286 Q CB -0.725 27.963 28.738 -0.083 0.000 0.900 286 Q HN 0.430 nan 8.270 nan 0.000 0.436 287 L N 1.423 122.729 121.223 0.139 0.000 2.046 287 L HA -0.163 4.320 4.340 0.239 0.000 0.208 287 L C 2.099 179.020 176.870 0.085 0.000 1.077 287 L CA 1.745 56.661 54.840 0.126 0.000 0.747 287 L CB -0.690 41.381 42.059 0.019 0.000 0.896 287 L HN 0.155 nan 8.230 nan 0.000 0.432 288 K N -0.726 119.703 120.400 0.048 0.000 2.057 288 K HA -0.134 4.330 4.320 0.239 0.000 0.207 288 K C 2.083 178.687 176.600 0.006 0.000 1.049 288 K CA 1.284 57.580 56.287 0.014 0.000 0.931 288 K CB -0.213 32.290 32.500 0.005 0.000 0.714 288 K HN 0.289 nan 8.250 nan 0.000 0.440 289 I N 1.127 121.723 120.570 0.044 0.000 2.286 289 I HA -0.270 4.043 4.170 0.239 0.000 0.248 289 I C 2.305 178.446 176.117 0.039 0.000 1.115 289 I CA 1.001 62.328 61.300 0.046 0.000 1.392 289 I CB -0.122 37.930 38.000 0.087 0.000 1.065 289 I HN 0.180 nan 8.210 nan 0.000 0.418 290 L N 0.246 121.513 121.223 0.074 0.000 2.072 290 L HA -0.152 4.331 4.340 0.239 0.000 0.205 290 L C 2.442 179.287 176.870 -0.042 0.000 1.079 290 L CA 1.469 56.344 54.840 0.057 0.000 0.752 290 L CB -0.069 42.076 42.059 0.143 0.000 0.906 290 L HN 0.207 nan 8.230 nan 0.000 0.436 291 I N -0.880 119.635 120.570 -0.093 0.000 2.353 291 I HA -0.269 4.045 4.170 0.239 0.000 0.248 291 I C 2.685 178.569 176.117 -0.388 0.000 1.119 291 I CA 0.684 61.809 61.300 -0.293 0.000 1.417 291 I CB -0.259 37.590 38.000 -0.251 0.000 1.078 291 I HN 0.219 nan 8.210 nan 0.000 0.421 292 R N 1.315 121.683 120.500 -0.219 0.000 2.112 292 R HA -0.181 4.303 4.340 0.239 0.000 0.242 292 R C -0.810 175.389 176.300 -0.169 0.000 1.137 292 R CA 2.047 58.035 56.100 -0.187 0.000 0.944 292 R CB -1.142 29.090 30.300 -0.114 0.000 0.857 292 R HN 0.254 nan 8.270 nan 0.000 0.435 293 P HA -0.002 nan 4.420 nan 0.000 0.249 293 P C 0.627 177.879 177.300 -0.080 0.000 1.241 293 P CA 0.981 64.032 63.100 -0.081 0.000 0.781 293 P CB 0.114 31.783 31.700 -0.051 0.000 1.088 294 M N -1.326 118.183 119.600 -0.152 0.000 2.398 294 M HA 0.058 4.681 4.480 0.239 0.000 0.261 294 M C 0.807 177.125 176.300 0.030 0.000 1.125 294 M CA 1.496 56.743 55.300 -0.088 0.000 1.183 294 M CB 0.267 32.781 32.600 -0.144 0.000 1.322 294 M HN 0.004 nan 8.290 nan 0.000 0.467 295 Y N -4.550 115.748 120.300 -0.004 0.000 3.024 295 Y HA 0.473 5.166 4.550 0.239 0.000 0.283 295 Y C 0.896 176.786 175.900 -0.015 0.000 1.040 295 Y CA 0.139 58.236 58.100 -0.005 0.000 1.283 295 Y CB -0.376 38.086 38.460 0.003 0.000 1.367 295 Y HN 0.181 nan 8.280 nan 0.000 0.589 296 S N 1.276 116.867 115.700 -0.180 0.000 1.637 296 S HA -0.350 4.263 4.470 0.239 0.000 0.232 296 S C 0.040 174.583 174.600 -0.096 0.000 0.808 296 S CA 2.387 60.503 58.200 -0.141 0.000 1.437 296 S CB -1.660 61.482 63.200 -0.097 0.000 1.838 296 S HN 1.125 nan 8.310 nan 0.000 0.525 297 N N 0.779 119.538 118.700 0.098 0.000 2.598 297 N HA 0.678 5.561 4.740 0.239 0.000 0.263 297 N C -3.267 172.436 175.510 0.323 0.000 1.254 297 N CA -1.186 51.957 53.050 0.156 0.000 0.863 297 N CB 1.507 40.019 38.487 0.042 0.000 1.586 297 N HN 0.275 nan 8.380 nan 0.000 0.491 298 P HA 0.373 nan 4.420 nan 0.000 0.276 298 P C -2.641 174.675 177.300 0.026 0.000 1.252 298 P CA -1.203 61.969 63.100 0.121 0.000 0.802 298 P CB 0.024 31.801 31.700 0.129 0.000 1.035 299 P HA 0.102 nan 4.420 nan 0.000 0.271 299 P C 1.060 178.299 177.300 -0.100 0.000 1.226 299 P CA -0.021 63.039 63.100 -0.067 0.000 0.765 299 P CB 0.424 32.066 31.700 -0.096 0.000 0.835 300 M N 2.382 121.935 119.600 -0.078 0.000 2.349 300 M HA -0.108 4.516 4.480 0.239 0.000 0.266 300 M C 1.201 177.419 176.300 -0.136 0.000 1.076 300 M CA 1.495 56.734 55.300 -0.102 0.000 1.126 300 M CB -0.708 31.860 32.600 -0.054 0.000 1.392 300 M HN 0.072 nan 8.290 nan 0.000 0.440 301 N N 1.180 119.809 118.700 -0.120 0.000 2.058 301 N HA -0.049 4.834 4.740 0.239 0.000 0.191 301 N C 1.955 177.365 175.510 -0.166 0.000 1.037 301 N CA 2.381 55.358 53.050 -0.121 0.000 0.848 301 N CB -0.596 37.838 38.487 -0.089 0.000 1.021 301 N HN 0.497 nan 8.380 nan 0.000 0.422 302 G N -0.314 108.370 108.800 -0.193 0.000 2.440 302 G HA2 -0.207 3.897 3.960 0.239 0.000 0.218 302 G HA3 -0.207 3.897 3.960 0.239 0.000 0.218 302 G C 1.542 176.211 174.900 -0.384 0.000 1.154 302 G CA 1.104 46.058 45.100 -0.244 0.000 0.767 302 G HN 0.497 nan 8.290 nan 0.000 0.552 303 A N 0.716 123.229 122.820 -0.512 0.000 1.930 303 A HA 0.031 4.494 4.320 0.239 0.000 0.217 303 A C 2.441 179.788 177.584 -0.396 0.000 1.175 303 A CA 1.543 53.104 52.037 -0.793 0.000 0.627 303 A CB -0.353 18.167 19.000 -0.800 0.000 0.815 303 A HN 0.360 nan 8.150 nan 0.000 0.443 304 R N -0.598 119.755 120.500 -0.246 0.000 2.096 304 R HA -0.025 4.459 4.340 0.239 0.000 0.235 304 R C 1.907 178.125 176.300 -0.137 0.000 1.127 304 R CA 1.530 57.544 56.100 -0.143 0.000 0.968 304 R CB -0.430 29.807 30.300 -0.106 0.000 0.861 304 R HN 0.577 nan 8.270 nan 0.000 0.440 305 I N 0.256 120.725 120.570 -0.168 0.000 2.193 305 I HA -0.207 4.106 4.170 0.239 0.000 0.240 305 I C 2.599 178.599 176.117 -0.195 0.000 1.084 305 I CA 1.136 62.341 61.300 -0.158 0.000 1.365 305 I CB -0.387 37.522 38.000 -0.151 0.000 1.064 305 I HN 0.162 nan 8.210 nan 0.000 0.410 306 A N -0.100 122.565 122.820 -0.258 0.000 1.877 306 A HA -0.260 4.203 4.320 0.239 0.000 0.216 306 A C 2.492 179.959 177.584 -0.195 0.000 1.186 306 A CA 2.314 54.159 52.037 -0.321 0.000 0.620 306 A CB -0.989 17.737 19.000 -0.457 0.000 0.822 306 A HN 0.400 nan 8.150 nan 0.000 0.443 307 S N -0.520 115.144 115.700 -0.060 0.000 2.359 307 S HA -0.169 4.444 4.470 0.239 0.000 0.223 307 S C 1.979 176.546 174.600 -0.056 0.000 1.039 307 S CA 1.660 59.857 58.200 -0.004 0.000 1.042 307 S CB -0.532 62.694 63.200 0.043 0.000 0.915 307 S HN 0.472 nan 8.310 nan 0.000 0.439 308 L N 0.692 121.873 121.223 -0.070 0.000 2.012 308 L HA -0.129 4.354 4.340 0.239 0.000 0.210 308 L C 2.407 179.240 176.870 -0.062 0.000 1.073 308 L CA 1.584 56.390 54.840 -0.057 0.000 0.748 308 L CB -0.447 41.577 42.059 -0.058 0.000 0.891 308 L HN 0.416 nan 8.230 nan 0.000 0.431 309 I N -1.140 119.364 120.570 -0.109 0.000 2.142 309 I HA -0.327 3.986 4.170 0.239 0.000 0.240 309 I C 2.299 178.369 176.117 -0.079 0.000 1.078 309 I CA 1.038 62.270 61.300 -0.113 0.000 1.343 309 I CB -0.242 37.609 38.000 -0.248 0.000 1.046 309 I HN 0.191 nan 8.210 nan 0.000 0.405 310 L N 0.620 121.757 121.223 -0.144 0.000 2.083 310 L HA -0.185 4.299 4.340 0.239 0.000 0.209 310 L C 2.008 178.868 176.870 -0.018 0.000 1.083 310 L CA 1.789 56.580 54.840 -0.081 0.000 0.752 310 L CB -1.180 40.792 42.059 -0.145 0.000 0.899 310 L HN 0.304 nan 8.230 nan 0.000 0.433 311 N N -1.532 117.153 118.700 -0.025 0.000 2.422 311 N HA 0.013 4.897 4.740 0.239 0.000 0.181 311 N C 0.027 175.542 175.510 0.008 0.000 1.080 311 N CA 0.302 53.349 53.050 -0.004 0.000 0.893 311 N CB 0.265 38.749 38.487 -0.004 0.000 0.973 311 N HN 0.244 nan 8.380 nan 0.000 0.456 312 T N 2.272 116.832 114.554 0.009 0.000 2.801 312 T HA 0.234 4.728 4.350 0.239 0.000 0.306 312 T C -1.775 172.945 174.700 0.034 0.000 1.020 312 T CA -1.483 60.628 62.100 0.017 0.000 0.948 312 T CB 2.352 71.226 68.868 0.010 0.000 0.962 312 T HN -0.057 nan 8.240 nan 0.000 0.465 313 P HA -0.185 nan 4.420 nan 0.000 0.216 313 P C 1.515 178.845 177.300 0.049 0.000 1.154 313 P CA 0.972 64.097 63.100 0.042 0.000 0.865 313 P CB 0.388 32.107 31.700 0.031 0.000 0.789 314 E N -0.810 119.415 120.200 0.041 0.000 2.077 314 E HA -0.174 4.320 4.350 0.239 0.000 0.193 314 E C 1.821 178.458 176.600 0.061 0.000 0.989 314 E CA 1.115 57.541 56.400 0.043 0.000 0.800 314 E CB -1.020 28.700 29.700 0.033 0.000 0.746 314 E HN -0.041 nan 8.360 nan 0.000 0.452 315 L N 0.786 122.047 121.223 0.063 0.000 2.056 315 L HA -0.006 4.478 4.340 0.239 0.000 0.207 315 L C 2.519 179.481 176.870 0.153 0.000 1.078 315 L CA 1.724 56.615 54.840 0.084 0.000 0.749 315 L CB -0.962 41.124 42.059 0.046 0.000 0.901 315 L HN 0.166 nan 8.230 nan 0.000 0.433 316 R N -0.284 120.305 120.500 0.149 0.000 2.091 316 R HA -0.229 4.255 4.340 0.239 0.000 0.238 316 R C 2.358 178.807 176.300 0.248 0.000 1.136 316 R CA 1.827 58.081 56.100 0.256 0.000 0.959 316 R CB -0.092 30.319 30.300 0.186 0.000 0.856 316 R HN 0.235 nan 8.270 nan 0.000 0.437 317 K N 0.351 120.833 120.400 0.137 0.000 2.026 317 K HA -0.219 4.244 4.320 0.239 0.000 0.208 317 K C 2.031 178.677 176.600 0.077 0.000 1.048 317 K CA 1.954 58.288 56.287 0.079 0.000 0.929 317 K CB -0.072 32.460 32.500 0.052 0.000 0.713 317 K HN 0.233 nan 8.250 nan 0.000 0.439 318 E N -0.535 119.729 120.200 0.108 0.000 2.110 318 E HA -0.227 4.267 4.350 0.239 0.000 0.193 318 E C 1.724 178.413 176.600 0.148 0.000 0.988 318 E CA 1.293 57.757 56.400 0.107 0.000 0.804 318 E CB -0.205 29.562 29.700 0.112 0.000 0.745 318 E HN 0.455 nan 8.360 nan 0.000 0.458 319 W N 1.276 122.595 121.300 0.031 0.000 2.338 319 W HA -0.187 4.616 4.660 0.238 0.000 0.304 319 W C 1.585 178.130 176.519 0.044 0.000 1.212 319 W CA 1.583 58.952 57.345 0.040 0.000 1.264 319 W CB -0.490 28.993 29.460 0.038 0.000 1.142 319 W HN 0.076 nan 8.180 nan 0.000 0.512 320 L N -0.050 120.967 121.223 -0.342 0.000 2.083 320 L HA -0.240 4.244 4.340 0.239 0.000 0.209 320 L C 2.303 179.000 176.870 -0.288 0.000 1.083 320 L CA 1.233 55.777 54.840 -0.493 0.000 0.752 320 L CB -1.310 40.559 42.059 -0.316 0.000 0.899 320 L HN -0.130 nan 8.230 nan 0.000 0.433 321 V N -0.204 119.627 119.914 -0.140 0.000 2.307 321 V HA -0.236 4.028 4.120 0.239 0.000 0.245 321 V C 2.379 178.434 176.094 -0.065 0.000 1.045 321 V CA 1.781 64.034 62.300 -0.079 0.000 1.024 321 V CB -0.466 31.344 31.823 -0.021 0.000 0.651 321 V HN 0.457 nan 8.190 nan 0.000 0.449 322 E N -0.280 119.908 120.200 -0.020 0.000 2.072 322 E HA -0.167 4.326 4.350 0.239 0.000 0.191 322 E C 2.283 178.882 176.600 -0.002 0.000 0.985 322 E CA 1.274 57.711 56.400 0.061 0.000 0.801 322 E CB -0.275 29.543 29.700 0.197 0.000 0.750 322 E HN 0.411 nan 8.360 nan 0.000 0.452 323 V N 1.758 121.588 119.914 -0.140 0.000 2.407 323 V HA -0.277 3.986 4.120 0.239 0.000 0.248 323 V C 2.371 178.360 176.094 -0.176 0.000 1.055 323 V CA 2.096 64.303 62.300 -0.156 0.000 1.049 323 V CB -0.206 31.415 31.823 -0.337 0.000 0.662 323 V HN 0.137 nan 8.190 nan 0.000 0.455 324 K N -0.092 120.193 120.400 -0.191 0.000 2.097 324 K HA -0.080 4.383 4.320 0.239 0.000 0.206 324 K C 2.049 178.566 176.600 -0.138 0.000 1.049 324 K CA 1.751 57.943 56.287 -0.158 0.000 0.933 324 K CB -0.784 31.634 32.500 -0.137 0.000 0.717 324 K HN 0.515 nan 8.250 nan 0.000 0.442 325 G N 1.170 109.905 108.800 -0.108 0.000 2.446 325 G HA2 -0.275 3.828 3.960 0.239 0.000 0.217 325 G HA3 -0.275 3.828 3.960 0.239 0.000 0.217 325 G C 1.465 176.284 174.900 -0.134 0.000 1.168 325 G CA 1.242 46.287 45.100 -0.092 0.000 0.771 325 G HN 0.264 nan 8.290 nan 0.000 0.551 326 M N 0.872 120.339 119.600 -0.222 0.000 2.065 326 M HA -0.029 4.594 4.480 0.239 0.000 0.259 326 M C 3.092 179.142 176.300 -0.417 0.000 1.069 326 M CA 1.578 56.605 55.300 -0.456 0.000 1.110 326 M CB -0.522 31.627 32.600 -0.751 0.000 1.328 326 M HN 0.291 nan 8.290 nan 0.000 0.405 327 A N 0.559 123.130 122.820 -0.414 0.000 1.908 327 A HA -0.198 4.266 4.320 0.239 0.000 0.218 327 A C 1.761 179.210 177.584 -0.225 0.000 1.181 327 A CA 2.173 53.982 52.037 -0.381 0.000 0.627 327 A CB -0.784 18.046 19.000 -0.284 0.000 0.818 327 A HN 0.408 nan 8.150 nan 0.000 0.445 328 D N -0.997 119.305 120.400 -0.163 0.000 2.144 328 D HA -0.120 4.664 4.640 0.239 0.000 0.200 328 D C 2.081 178.333 176.300 -0.080 0.000 0.978 328 D CA 1.112 55.049 54.000 -0.105 0.000 0.833 328 D CB -0.317 40.431 40.800 -0.087 0.000 0.961 328 D HN 0.491 nan 8.370 nan 0.000 0.470 329 R N 0.233 120.694 120.500 -0.064 0.000 2.081 329 R HA -0.075 4.408 4.340 0.239 0.000 0.235 329 R C 2.331 178.614 176.300 -0.028 0.000 1.131 329 R CA 0.911 57.000 56.100 -0.019 0.000 0.960 329 R CB -0.261 30.077 30.300 0.063 0.000 0.856 329 R HN 0.157 nan 8.270 nan 0.000 0.436 330 I N 0.269 120.808 120.570 -0.051 0.000 2.315 330 I HA -0.253 4.061 4.170 0.239 0.000 0.248 330 I C 2.076 178.147 176.117 -0.078 0.000 1.117 330 I CA 1.061 62.319 61.300 -0.070 0.000 1.404 330 I CB -0.053 37.872 38.000 -0.126 0.000 1.071 330 I HN 0.201 nan 8.210 nan 0.000 0.419 331 I N -0.511 120.006 120.570 -0.088 0.000 2.252 331 I HA -0.301 4.013 4.170 0.239 0.000 0.245 331 I C 2.737 178.821 176.117 -0.054 0.000 1.102 331 I CA 1.187 62.446 61.300 -0.069 0.000 1.385 331 I CB -0.356 37.601 38.000 -0.071 0.000 1.064 331 I HN 0.174 nan 8.210 nan 0.000 0.414 332 S N 0.781 116.449 115.700 -0.052 0.000 2.359 332 S HA -0.236 4.378 4.470 0.239 0.000 0.223 332 S C 2.168 176.743 174.600 -0.042 0.000 1.039 332 S CA 1.593 59.767 58.200 -0.043 0.000 1.042 332 S CB -0.083 63.093 63.200 -0.040 0.000 0.915 332 S HN 0.244 nan 8.310 nan 0.000 0.439 333 M N 0.769 120.342 119.600 -0.044 0.000 2.159 333 M HA -0.037 4.586 4.480 0.239 0.000 0.263 333 M C 2.155 178.424 176.300 -0.052 0.000 1.063 333 M CA 1.403 56.675 55.300 -0.046 0.000 1.110 333 M CB -1.336 31.236 32.600 -0.046 0.000 1.374 333 M HN 0.350 nan 8.290 nan 0.000 0.411 334 R N -0.619 119.851 120.500 -0.050 0.000 2.092 334 R HA -0.052 4.432 4.340 0.239 0.000 0.231 334 R C 2.325 178.597 176.300 -0.047 0.000 1.119 334 R CA 1.636 57.707 56.100 -0.048 0.000 0.970 334 R CB -0.689 29.589 30.300 -0.037 0.000 0.864 334 R HN 0.332 nan 8.270 nan 0.000 0.440 335 T N 1.224 115.753 114.554 -0.041 0.000 2.674 335 T HA -0.194 4.300 4.350 0.239 0.000 0.265 335 T C 1.824 176.500 174.700 -0.040 0.000 1.039 335 T CA 1.400 63.479 62.100 -0.035 0.000 1.150 335 T CB -0.153 68.696 68.868 -0.032 0.000 0.864 335 T HN 0.324 nan 8.240 nan 0.000 0.427 336 Q N 0.233 120.007 119.800 -0.044 0.000 2.084 336 Q HA -0.001 4.483 4.340 0.239 0.000 0.202 336 Q C 2.396 178.357 176.000 -0.064 0.000 0.978 336 Q CA 1.026 56.802 55.803 -0.046 0.000 0.844 336 Q CB -0.325 28.389 28.738 -0.040 0.000 0.898 336 Q HN 0.424 nan 8.270 nan 0.000 0.426 337 L N 0.397 121.571 121.223 -0.082 0.000 2.046 337 L HA -0.159 4.325 4.340 0.239 0.000 0.208 337 L C 2.396 179.175 176.870 -0.152 0.000 1.077 337 L CA 1.260 56.023 54.840 -0.128 0.000 0.747 337 L CB -0.275 41.698 42.059 -0.143 0.000 0.896 337 L HN 0.251 nan 8.230 nan 0.000 0.432 338 V N -1.566 118.287 119.914 -0.101 0.000 2.548 338 V HA -0.171 4.092 4.120 0.239 0.000 0.249 338 V C 2.549 178.616 176.094 -0.045 0.000 1.055 338 V CA 1.925 64.185 62.300 -0.066 0.000 1.065 338 V CB -0.139 31.696 31.823 0.020 0.000 0.681 338 V HN 0.679 nan 8.190 nan 0.000 0.462 339 S N 0.707 116.382 115.700 -0.042 0.000 2.368 339 S HA -0.222 4.392 4.470 0.239 0.000 0.224 339 S C 1.753 176.324 174.600 -0.049 0.000 1.029 339 S CA 1.891 60.072 58.200 -0.032 0.000 0.988 339 S CB -1.305 61.879 63.200 -0.026 0.000 0.838 339 S HN 0.790 nan 8.310 nan 0.000 0.462 340 N N 1.402 120.061 118.700 -0.068 0.000 2.309 340 N HA 0.117 5.000 4.740 0.239 0.000 0.182 340 N C 1.644 177.090 175.510 -0.107 0.000 1.018 340 N CA 1.010 54.016 53.050 -0.074 0.000 0.876 340 N CB -0.331 38.117 38.487 -0.065 0.000 0.972 340 N HN 0.337 nan 8.380 nan 0.000 0.434 341 L N 0.931 122.062 121.223 -0.153 0.000 2.156 341 L HA -0.088 4.395 4.340 0.239 0.000 0.208 341 L C 2.101 178.903 176.870 -0.113 0.000 1.095 341 L CA 1.061 55.780 54.840 -0.203 0.000 0.770 341 L CB -0.066 41.753 42.059 -0.401 0.000 0.914 341 L HN 0.097 nan 8.230 nan 0.000 0.439 342 K N 0.025 120.395 120.400 -0.050 0.000 2.031 342 K HA -0.180 4.283 4.320 0.239 0.000 0.205 342 K C 2.113 178.674 176.600 -0.064 0.000 1.049 342 K CA 1.060 57.333 56.287 -0.023 0.000 0.939 342 K CB -0.034 32.469 32.500 0.004 0.000 0.717 342 K HN -0.002 nan 8.250 nan 0.000 0.438 343 K N 1.067 121.430 120.400 -0.061 0.000 2.160 343 K HA -0.163 4.300 4.320 0.239 0.000 0.206 343 K C 1.699 178.253 176.600 -0.076 0.000 1.047 343 K CA 1.340 57.594 56.287 -0.054 0.000 0.930 343 K CB 0.196 32.671 32.500 -0.042 0.000 0.720 343 K HN 0.055 nan 8.250 nan 0.000 0.450 344 E N -1.252 118.868 120.200 -0.133 0.000 2.371 344 E HA 0.003 4.496 4.350 0.239 0.000 0.194 344 E C 0.906 177.271 176.600 -0.392 0.000 1.012 344 E CA 0.959 57.239 56.400 -0.201 0.000 0.860 344 E CB 0.638 30.189 29.700 -0.248 0.000 0.811 344 E HN 0.515 nan 8.360 nan 0.000 0.502 345 G N 1.706 110.313 108.800 -0.322 0.000 2.131 345 G HA2 -0.234 3.869 3.960 0.239 0.000 0.201 345 G HA3 -0.234 3.869 3.960 0.239 0.000 0.201 345 G C 0.265 174.997 174.900 -0.279 0.000 1.000 345 G CA 0.424 45.378 45.100 -0.243 0.000 0.680 345 G HN 0.216 nan 8.290 nan 0.000 0.514 346 S N 0.354 115.875 115.700 -0.299 0.000 2.510 346 S HA 0.509 5.123 4.470 0.239 0.000 0.279 346 S C 1.720 176.344 174.600 0.040 0.000 1.284 346 S CA 0.811 59.018 58.200 0.011 0.000 1.059 346 S CB 0.781 64.176 63.200 0.325 0.000 0.901 346 S HN 1.403 nan 8.310 nan 0.000 0.491 347 S N 3.728 119.384 115.700 -0.073 0.000 2.548 347 S HA 0.142 4.756 4.470 0.239 0.000 0.215 347 S C 0.368 174.873 174.600 -0.159 0.000 0.976 347 S CA -0.175 57.950 58.200 -0.124 0.000 0.908 347 S CB -0.406 62.701 63.200 -0.155 0.000 0.781 347 S HN 0.857 nan 8.310 nan 0.000 0.519 348 H N 2.066 121.141 119.070 0.008 0.000 2.757 348 H HA 0.351 5.051 4.556 0.239 0.000 0.370 348 H C 0.194 175.278 175.328 -0.406 0.000 1.172 348 H CA -0.132 55.760 56.048 -0.260 0.000 1.426 348 H CB 0.313 29.777 29.762 -0.497 0.000 1.438 348 H HN 0.180 nan 8.280 nan 0.000 0.612 349 N N 1.808 120.310 118.700 -0.331 0.000 2.414 349 N HA 0.008 4.892 4.740 0.239 0.000 0.256 349 N C -1.067 174.237 175.510 -0.344 0.000 1.029 349 N CA -0.421 52.495 53.050 -0.222 0.000 0.948 349 N CB 0.312 38.741 38.487 -0.096 0.000 1.102 349 N HN 0.568 nan 8.380 nan 0.000 0.496 350 W N 2.084 123.437 121.300 0.088 0.000 2.966 350 W HA 0.189 4.990 4.660 0.235 0.000 0.406 350 W C 1.716 178.125 176.519 -0.183 0.000 1.027 350 W CA -0.450 56.848 57.345 -0.078 0.000 1.930 350 W CB 0.357 29.766 29.460 -0.086 0.000 1.144 350 W HN 0.648 nan 8.180 nan 0.000 0.626 351 Q N 0.592 120.463 119.800 0.117 0.000 2.226 351 Q HA -0.259 4.225 4.340 0.239 0.000 0.204 351 Q C 1.893 177.934 176.000 0.068 0.000 0.975 351 Q CA 1.872 57.720 55.803 0.076 0.000 0.866 351 Q CB -0.826 27.954 28.738 0.071 0.000 0.915 351 Q HN 0.482 nan 8.270 nan 0.000 0.440 352 H N 0.937 120.068 119.070 0.102 0.000 2.422 352 H HA -0.100 4.598 4.556 0.236 0.000 0.298 352 H C 1.922 177.334 175.328 0.139 0.000 1.098 352 H CA 1.351 57.464 56.048 0.109 0.000 1.315 352 H CB -0.694 29.140 29.762 0.120 0.000 1.382 352 H HN 0.348 nan 8.280 nan 0.000 0.523 353 I N 1.920 122.346 120.570 -0.241 0.000 2.264 353 I HA -0.237 4.076 4.170 0.239 0.000 0.248 353 I C 2.433 178.544 176.117 -0.011 0.000 1.111 353 I CA 2.125 63.369 61.300 -0.093 0.000 1.382 353 I CB -0.340 37.588 38.000 -0.120 0.000 1.060 353 I HN 0.446 nan 8.210 nan 0.000 0.418 354 T N -3.775 110.776 114.554 -0.005 0.000 3.057 354 T HA 0.027 4.520 4.350 0.239 0.000 0.254 354 T C 1.361 176.075 174.700 0.022 0.000 1.094 354 T CA 0.267 62.370 62.100 0.006 0.000 1.088 354 T CB -0.083 68.785 68.868 0.000 0.000 0.934 354 T HN 0.165 nan 8.240 nan 0.000 0.497 355 D N 1.531 121.959 120.400 0.047 0.000 2.194 355 D HA 0.053 4.836 4.640 0.239 0.000 0.204 355 D C 1.045 177.384 176.300 0.065 0.000 0.964 355 D CA 0.551 54.581 54.000 0.051 0.000 0.846 355 D CB -0.131 40.706 40.800 0.062 0.000 0.962 355 D HN 0.545 nan 8.370 nan 0.000 0.490 356 Q N 0.185 120.042 119.800 0.095 0.000 2.432 356 Q HA 0.304 4.788 4.340 0.239 0.000 0.264 356 Q C -0.019 176.025 176.000 0.074 0.000 1.035 356 Q CA 0.466 56.336 55.803 0.112 0.000 0.908 356 Q CB 1.378 30.212 28.738 0.160 0.000 1.280 356 Q HN 0.135 nan 8.270 nan 0.000 0.455 357 I N 0.463 121.083 120.570 0.083 0.000 2.608 357 I HA 0.570 4.884 4.170 0.239 0.000 0.295 357 I C 0.419 176.550 176.117 0.024 0.000 1.049 357 I CA -0.402 60.929 61.300 0.052 0.000 1.063 357 I CB 1.934 39.983 38.000 0.083 0.000 1.248 357 I HN 0.870 nan 8.210 nan 0.000 0.424 358 G N 4.329 113.103 108.800 -0.042 0.000 2.615 358 G HA2 -0.266 3.838 3.960 0.239 0.000 0.218 358 G HA3 -0.266 3.838 3.960 0.239 0.000 0.218 358 G C 0.213 175.013 174.900 -0.167 0.000 1.339 358 G CA 0.228 45.256 45.100 -0.120 0.000 0.884 358 G HN 0.673 nan 8.290 nan 0.000 0.559 359 M N -0.844 118.598 119.600 -0.262 0.000 2.254 359 M HA 0.304 4.927 4.480 0.239 0.000 0.265 359 M C 0.376 176.285 176.300 -0.651 0.000 1.066 359 M CA 1.159 56.204 55.300 -0.426 0.000 1.123 359 M CB -0.039 32.284 32.600 -0.462 0.000 1.388 359 M HN 0.316 nan 8.290 nan 0.000 0.425 360 F N -0.580 119.360 119.950 -0.015 0.000 2.422 360 F HA 0.371 5.035 4.527 0.229 0.000 0.333 360 F C 0.000 175.856 175.800 0.093 0.000 1.095 360 F CA -1.167 56.862 58.000 0.049 0.000 1.038 360 F CB 1.121 40.152 39.000 0.051 0.000 1.156 360 F HN -0.060 nan 8.300 nan 0.000 0.483 361 C N 4.736 124.225 119.300 0.315 0.000 2.431 361 C HA 0.629 5.232 4.460 0.239 0.000 0.321 361 C C -1.121 174.104 174.990 0.392 0.000 1.202 361 C CA -1.001 58.187 59.018 0.283 0.000 1.398 361 C CB -0.617 27.224 27.740 0.168 0.000 2.047 361 C HN 0.648 nan 8.230 nan 0.000 0.465 362 F N 5.237 125.284 119.950 0.163 0.000 2.390 362 F HA 0.328 5.002 4.527 0.246 0.000 0.361 362 F C 1.879 177.837 175.800 0.263 0.000 1.124 362 F CA 0.086 58.159 58.000 0.122 0.000 1.149 362 F CB 1.736 40.702 39.000 -0.057 0.000 1.160 362 F HN 0.829 nan 8.300 nan 0.000 0.501 363 T N -0.206 114.512 114.554 0.273 0.000 2.985 363 T HA 0.192 4.685 4.350 0.239 0.000 0.266 363 T C 1.684 176.650 174.700 0.444 0.000 1.076 363 T CA 0.861 63.195 62.100 0.389 0.000 1.135 363 T CB -0.233 68.764 68.868 0.215 0.000 0.890 363 T HN 0.989 nan 8.240 nan 0.000 0.480 364 G N 1.033 109.954 108.800 0.203 0.000 2.179 364 G HA2 -0.173 3.930 3.960 0.239 0.000 0.220 364 G HA3 -0.173 3.930 3.960 0.239 0.000 0.220 364 G C 0.007 174.945 174.900 0.063 0.000 0.990 364 G CA -0.047 45.115 45.100 0.103 0.000 0.646 364 G HN 0.627 nan 8.290 nan 0.000 0.517 365 L N 0.289 121.562 121.223 0.082 0.000 2.483 365 L HA 0.375 4.858 4.340 0.239 0.000 0.276 365 L C 0.972 177.834 176.870 -0.015 0.000 1.213 365 L CA 0.050 54.915 54.840 0.041 0.000 0.843 365 L CB 0.393 42.466 42.059 0.022 0.000 1.107 365 L HN 0.024 nan 8.230 nan 0.000 0.487 366 K N 2.918 123.311 120.400 -0.012 0.000 2.090 366 K HA 0.278 4.742 4.320 0.239 0.000 0.249 366 K C -1.647 174.940 176.600 -0.022 0.000 0.995 366 K CA -1.579 54.696 56.287 -0.019 0.000 0.914 366 K CB 0.682 33.174 32.500 -0.013 0.000 1.057 366 K HN 0.102 nan 8.250 nan 0.000 0.462 367 P HA -0.155 nan 4.420 nan 0.000 0.216 367 P C 0.083 177.377 177.300 -0.009 0.000 1.150 367 P CA 1.259 64.349 63.100 -0.016 0.000 0.837 367 P CB 0.349 32.043 31.700 -0.010 0.000 0.786 368 E N -0.324 119.873 120.200 -0.005 0.000 2.077 368 E HA -0.184 4.309 4.350 0.239 0.000 0.193 368 E C 2.103 178.703 176.600 -0.000 0.000 0.989 368 E CA 1.275 57.675 56.400 -0.000 0.000 0.800 368 E CB -0.931 28.770 29.700 0.002 0.000 0.746 368 E HN 0.426 nan 8.360 nan 0.000 0.452 369 Q N 0.069 119.866 119.800 -0.005 0.000 2.123 369 Q HA -0.050 4.434 4.340 0.239 0.000 0.199 369 Q C 2.386 178.374 176.000 -0.020 0.000 0.966 369 Q CA 1.344 57.142 55.803 -0.009 0.000 0.845 369 Q CB -0.141 28.592 28.738 -0.008 0.000 0.907 369 Q HN 0.331 nan 8.270 nan 0.000 0.439 370 V N -0.132 119.768 119.914 -0.024 0.000 2.548 370 V HA -0.214 4.049 4.120 0.239 0.000 0.249 370 V C 1.665 177.743 176.094 -0.026 0.000 1.055 370 V CA 1.733 64.013 62.300 -0.034 0.000 1.065 370 V CB -0.155 31.645 31.823 -0.038 0.000 0.681 370 V HN 0.263 nan 8.190 nan 0.000 0.462 371 E N 0.219 120.412 120.200 -0.011 0.000 2.058 371 E HA -0.263 4.231 4.350 0.239 0.000 0.194 371 E C 2.398 178.999 176.600 0.001 0.000 0.997 371 E CA 1.806 58.203 56.400 -0.004 0.000 0.801 371 E CB -0.236 29.466 29.700 0.005 0.000 0.746 371 E HN 0.639 nan 8.360 nan 0.000 0.450 372 R N 0.296 120.806 120.500 0.018 0.000 2.081 372 R HA -0.158 4.326 4.340 0.239 0.000 0.235 372 R C 2.167 178.539 176.300 0.120 0.000 1.131 372 R CA 0.902 57.037 56.100 0.057 0.000 0.960 372 R CB -0.188 30.151 30.300 0.066 0.000 0.856 372 R HN 0.097 nan 8.270 nan 0.000 0.436 373 L N 0.280 121.541 121.223 0.063 0.000 2.083 373 L HA -0.137 4.347 4.340 0.239 0.000 0.209 373 L C 1.977 178.860 176.870 0.023 0.000 1.083 373 L CA 1.929 56.800 54.840 0.052 0.000 0.752 373 L CB -0.634 41.374 42.059 -0.084 0.000 0.899 373 L HN 0.255 nan 8.230 nan 0.000 0.433 374 T N -1.660 112.846 114.554 -0.080 0.000 2.852 374 T HA -0.092 4.402 4.350 0.239 0.000 0.256 374 T C 1.918 176.519 174.700 -0.165 0.000 1.038 374 T CA 0.865 62.812 62.100 -0.254 0.000 1.141 374 T CB 0.091 68.817 68.868 -0.236 0.000 0.869 374 T HN 0.035 nan 8.240 nan 0.000 0.439 375 K N 1.597 121.962 120.400 -0.058 0.000 2.002 375 K HA -0.002 4.462 4.320 0.239 0.000 0.209 375 K C 2.274 178.845 176.600 -0.048 0.000 1.048 375 K CA 1.408 57.678 56.287 -0.029 0.000 0.930 375 K CB -0.207 32.287 32.500 -0.010 0.000 0.714 375 K HN 0.454 nan 8.250 nan 0.000 0.438 376 E N -1.575 118.590 120.200 -0.058 0.000 2.250 376 E HA 0.048 4.541 4.350 0.239 0.000 0.192 376 E C 0.959 177.315 176.600 -0.407 0.000 0.986 376 E CA 0.541 56.795 56.400 -0.242 0.000 0.849 376 E CB 0.144 29.641 29.700 -0.338 0.000 0.797 376 E HN 0.210 nan 8.360 nan 0.000 0.482 377 F N -0.051 119.891 119.950 -0.013 0.000 2.706 377 F HA 0.223 4.894 4.527 0.241 0.000 0.308 377 F C 0.431 176.295 175.800 0.107 0.000 1.095 377 F CA -0.199 57.841 58.000 0.065 0.000 1.244 377 F CB 0.825 39.789 39.000 -0.060 0.000 1.063 377 F HN -0.304 nan 8.300 nan 0.000 0.582 378 S N 1.321 117.083 115.700 0.103 0.000 3.682 378 S HA -0.210 4.403 4.470 0.239 0.000 0.354 378 S C -0.154 174.495 174.600 0.081 0.000 1.034 378 S CA 0.222 58.447 58.200 0.041 0.000 1.084 378 S CB -2.085 61.252 63.200 0.229 0.000 0.903 378 S HN 0.315 nan 8.310 nan 0.000 0.470 379 I N 1.672 122.174 120.570 -0.114 0.000 2.382 379 I HA 0.371 4.685 4.170 0.239 0.000 0.285 379 I C -0.465 175.510 176.117 -0.237 0.000 1.007 379 I CA -0.514 60.768 61.300 -0.030 0.000 1.142 379 I CB 0.946 38.926 38.000 -0.033 0.000 1.289 379 I HN 0.172 nan 8.210 nan 0.000 0.453 380 Y N 7.733 128.111 120.300 0.130 0.000 2.367 380 Y HA 0.618 5.311 4.550 0.238 0.000 0.342 380 Y C 0.368 176.292 175.900 0.040 0.000 0.979 380 Y CA -0.593 57.568 58.100 0.101 0.000 1.161 380 Y CB 1.039 39.598 38.460 0.164 0.000 1.155 380 Y HN 0.478 nan 8.280 nan 0.000 0.503 381 M N 0.041 119.720 119.600 0.131 0.000 2.721 381 M HA 0.684 5.308 4.480 0.239 0.000 0.271 381 M C -0.872 175.468 176.300 0.067 0.000 1.259 381 M CA -1.098 54.249 55.300 0.079 0.000 0.835 381 M CB 2.014 34.629 32.600 0.026 0.000 1.689 381 M HN 0.376 nan 8.290 nan 0.000 0.470 382 T N -1.462 113.117 114.554 0.043 0.000 2.913 382 T HA 0.400 4.894 4.350 0.239 0.000 0.287 382 T C 0.683 175.373 174.700 -0.017 0.000 1.008 382 T CA -0.929 61.186 62.100 0.024 0.000 1.067 382 T CB 1.051 69.933 68.868 0.023 0.000 0.996 382 T HN 0.713 nan 8.240 nan 0.000 0.513 383 K N 1.047 121.437 120.400 -0.017 0.000 2.519 383 K HA -0.100 4.364 4.320 0.239 0.000 0.196 383 K C 1.231 177.787 176.600 -0.075 0.000 1.041 383 K CA 1.059 57.326 56.287 -0.034 0.000 0.954 383 K CB -0.267 32.226 32.500 -0.011 0.000 0.774 383 K HN 0.806 nan 8.250 nan 0.000 0.480 384 D N -0.262 120.066 120.400 -0.121 0.000 2.349 384 D HA -0.009 4.774 4.640 0.239 0.000 0.224 384 D C 1.029 177.078 176.300 -0.419 0.000 1.029 384 D CA 0.632 54.493 54.000 -0.231 0.000 0.879 384 D CB -0.187 40.480 40.800 -0.221 0.000 0.906 384 D HN 0.172 nan 8.370 nan 0.000 0.528 385 G N 0.929 109.568 108.800 -0.268 0.000 2.176 385 G HA2 -0.350 3.753 3.960 0.239 0.000 0.252 385 G HA3 -0.350 3.753 3.960 0.239 0.000 0.252 385 G C 0.092 174.812 174.900 -0.299 0.000 1.024 385 G CA 0.095 45.054 45.100 -0.234 0.000 0.755 385 G HN 0.609 nan 8.290 nan 0.000 0.507 386 R N 0.312 120.639 120.500 -0.289 0.000 2.308 386 R HA 0.626 5.110 4.340 0.239 0.000 0.305 386 R C 0.619 176.959 176.300 0.066 0.000 1.053 386 R CA -0.532 55.509 56.100 -0.097 0.000 0.957 386 R CB 0.342 30.671 30.300 0.048 0.000 1.022 386 R HN 0.708 nan 8.270 nan 0.000 0.461 387 I N 0.628 121.285 120.570 0.145 0.000 2.569 387 I HA 0.358 4.671 4.170 0.239 0.000 0.296 387 I C -0.683 175.548 176.117 0.190 0.000 1.028 387 I CA -0.603 60.773 61.300 0.126 0.000 1.082 387 I CB 2.303 40.334 38.000 0.051 0.000 1.264 387 I HN 0.478 nan 8.210 nan 0.000 0.429 388 S N 4.612 120.401 115.700 0.148 0.000 2.411 388 S HA 0.295 4.909 4.470 0.239 0.000 0.294 388 S C 0.875 175.453 174.600 -0.037 0.000 1.115 388 S CA -0.686 57.547 58.200 0.054 0.000 1.071 388 S CB 1.019 64.277 63.200 0.098 0.000 0.967 388 S HN 0.584 nan 8.310 nan 0.000 0.488 389 V N 5.510 125.370 119.914 -0.089 0.000 2.913 389 V HA -0.098 4.165 4.120 0.239 0.000 0.260 389 V C 2.586 178.640 176.094 -0.066 0.000 1.098 389 V CA 1.831 64.090 62.300 -0.069 0.000 1.121 389 V CB -1.392 30.390 31.823 -0.069 0.000 0.714 389 V HN 0.934 nan 8.190 nan 0.000 0.487 390 A N 0.840 123.619 122.820 -0.069 0.000 2.067 390 A HA 0.032 4.496 4.320 0.239 0.000 0.219 390 A C 2.298 179.815 177.584 -0.111 0.000 1.158 390 A CA 1.398 53.393 52.037 -0.071 0.000 0.661 390 A CB -0.696 18.303 19.000 -0.002 0.000 0.801 390 A HN 0.532 nan 8.150 nan 0.000 0.452 391 G N -0.709 108.044 108.800 -0.078 0.000 2.650 391 G HA2 0.261 4.365 3.960 0.239 0.000 0.214 391 G HA3 0.261 4.365 3.960 0.239 0.000 0.214 391 G C 0.675 175.545 174.900 -0.050 0.000 1.136 391 G CA 0.851 45.907 45.100 -0.074 0.000 0.789 391 G HN 0.859 nan 8.290 nan 0.000 0.536 392 V N -0.848 119.036 119.914 -0.051 0.000 2.539 392 V HA 0.876 5.140 4.120 0.239 0.000 0.292 392 V C -0.220 175.846 176.094 -0.045 0.000 1.045 392 V CA -0.365 61.915 62.300 -0.033 0.000 0.945 392 V CB 1.374 33.177 31.823 -0.033 0.000 0.993 392 V HN 0.437 nan 8.190 nan 0.000 0.464 393 A N 3.772 126.577 122.820 -0.025 0.000 2.485 393 A HA 0.730 5.194 4.320 0.239 0.000 0.292 393 A C 0.967 178.542 177.584 -0.015 0.000 1.147 393 A CA -0.030 51.989 52.037 -0.031 0.000 0.750 393 A CB 1.388 20.369 19.000 -0.032 0.000 1.331 393 A HN 1.868 nan 8.150 nan 0.000 0.419 394 S N 0.196 115.885 115.700 -0.019 0.000 2.383 394 S HA -0.195 4.419 4.470 0.239 0.000 0.229 394 S C 1.877 176.477 174.600 -0.001 0.000 1.030 394 S CA 2.201 60.394 58.200 -0.013 0.000 1.002 394 S CB -0.887 62.303 63.200 -0.017 0.000 0.829 394 S HN 1.785 nan 8.310 nan 0.000 0.467 395 S N 3.144 118.845 115.700 0.002 0.000 2.447 395 S HA -0.098 4.515 4.470 0.239 0.000 0.233 395 S C 1.333 175.952 174.600 0.032 0.000 1.006 395 S CA 1.045 59.252 58.200 0.010 0.000 0.957 395 S CB -0.736 62.467 63.200 0.005 0.000 0.773 395 S HN 0.860 nan 8.310 nan 0.000 0.507 396 N N 0.329 119.059 118.700 0.050 0.000 2.143 396 N HA 0.112 4.996 4.740 0.239 0.000 0.222 396 N C 1.021 176.595 175.510 0.108 0.000 1.264 396 N CA 0.462 53.580 53.050 0.113 0.000 0.897 396 N CB -0.306 38.269 38.487 0.146 0.000 1.092 396 N HN 0.309 nan 8.380 nan 0.000 0.516 397 V N -0.813 119.127 119.914 0.043 0.000 2.407 397 V HA -0.034 4.230 4.120 0.239 0.000 0.248 397 V C 2.487 178.586 176.094 0.009 0.000 1.055 397 V CA 2.023 64.326 62.300 0.005 0.000 1.049 397 V CB -1.458 30.351 31.823 -0.023 0.000 0.662 397 V HN 0.383 nan 8.190 nan 0.000 0.455 398 G N -0.953 107.872 108.800 0.042 0.000 2.440 398 G HA2 -0.335 3.768 3.960 0.239 0.000 0.218 398 G HA3 -0.335 3.768 3.960 0.239 0.000 0.218 398 G C 1.532 176.499 174.900 0.112 0.000 1.154 398 G CA 1.211 46.342 45.100 0.052 0.000 0.767 398 G HN 0.557 nan 8.290 nan 0.000 0.552 399 Y N 0.990 121.301 120.300 0.020 0.000 2.128 399 Y HA -0.042 4.651 4.550 0.239 0.000 0.284 399 Y C 2.473 178.393 175.900 0.033 0.000 1.154 399 Y CA 1.286 59.424 58.100 0.064 0.000 1.149 399 Y CB -0.524 37.975 38.460 0.066 0.000 0.976 399 Y HN 0.124 nan 8.280 nan 0.000 0.505 400 L N -0.329 120.785 121.223 -0.182 0.000 2.079 400 L HA -0.235 4.248 4.340 0.239 0.000 0.210 400 L C 2.458 179.130 176.870 -0.331 0.000 1.081 400 L CA 1.705 56.350 54.840 -0.323 0.000 0.752 400 L CB -0.926 41.039 42.059 -0.155 0.000 0.896 400 L HN 0.430 nan 8.230 nan 0.000 0.433 401 A N -0.715 121.979 122.820 -0.210 0.000 1.865 401 A HA -0.341 4.123 4.320 0.239 0.000 0.217 401 A C 2.056 179.532 177.584 -0.181 0.000 1.191 401 A CA 2.012 53.924 52.037 -0.208 0.000 0.623 401 A CB -1.002 17.924 19.000 -0.123 0.000 0.826 401 A HN 0.663 nan 8.150 nan 0.000 0.444 402 H N 0.147 119.104 119.070 -0.188 0.000 2.289 402 H HA -0.059 4.640 4.556 0.239 0.000 0.296 402 H C 2.206 177.351 175.328 -0.305 0.000 1.091 402 H CA 2.366 58.335 56.048 -0.133 0.000 1.274 402 H CB -0.516 29.224 29.762 -0.036 0.000 1.364 402 H HN 0.379 nan 8.280 nan 0.000 0.490 403 A N 0.612 122.964 122.820 -0.780 0.000 1.883 403 A HA -0.130 4.334 4.320 0.239 0.000 0.217 403 A C 2.728 179.769 177.584 -0.906 0.000 1.186 403 A CA 1.811 53.038 52.037 -1.350 0.000 0.624 403 A CB -0.932 17.237 19.000 -1.384 0.000 0.822 403 A HN 0.531 nan 8.150 nan 0.000 0.444 404 I N -1.419 118.804 120.570 -0.579 0.000 2.179 404 I HA -0.275 4.038 4.170 0.239 0.000 0.242 404 I C 2.544 178.507 176.117 -0.256 0.000 1.088 404 I CA 1.806 62.862 61.300 -0.407 0.000 1.357 404 I CB -0.517 37.208 38.000 -0.458 0.000 1.051 404 I HN 0.569 nan 8.210 nan 0.000 0.409 405 H N 1.338 120.210 119.070 -0.329 0.000 2.289 405 H HA -0.123 4.577 4.556 0.239 0.000 0.296 405 H C 1.326 176.570 175.328 -0.141 0.000 1.091 405 H CA 1.273 57.227 56.048 -0.156 0.000 1.274 405 H CB -0.127 29.558 29.762 -0.128 0.000 1.364 405 H HN 0.188 nan 8.280 nan 0.000 0.490 409 T N -0.881 113.685 114.554 0.021 0.000 2.971 409 T HA 0.305 4.799 4.350 0.239 0.000 0.252 409 T C 0.922 175.763 174.700 0.235 0.000 1.022 409 T CA 0.576 62.770 62.100 0.156 0.000 0.980 409 T CB 0.156 69.214 68.868 0.317 0.000 1.044 409 T HN 0.922 nan 8.240 nan 0.000 0.501 410 K N 0.000 120.442 120.400 0.069 0.000 2.780 410 K HA 0.000 4.464 4.320 0.239 0.000 0.191 410 K CA 0.000 56.307 56.287 0.034 0.000 0.838 410 K CB 0.000 32.376 32.500 -0.207 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543