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 1nw4_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 0.297 121.517 121.223 -0.006 0.000 2.416 4 L HA 0.538 4.878 4.340 0.000 0.000 0.262 4 L C 0.415 177.276 176.870 -0.015 0.000 1.093 4 L CA -1.142 53.694 54.840 -0.007 0.000 0.801 4 L CB 0.612 42.666 42.059 -0.009 0.000 1.191 4 L HN 0.331 nan 8.230 nan 0.000 0.459 5 L N 1.253 122.469 121.223 -0.012 0.000 2.349 5 L HA 0.284 4.624 4.340 0.000 0.000 0.275 5 L C 1.500 178.343 176.870 -0.045 0.000 1.115 5 L CA -0.448 54.382 54.840 -0.016 0.000 0.820 5 L CB 0.820 42.875 42.059 -0.007 0.000 1.135 5 L HN 0.621 nan 8.230 nan 0.000 0.445 6 R N 1.031 121.494 120.500 -0.061 0.000 2.159 6 R HA -0.261 4.080 4.340 0.000 0.000 0.252 6 R C 1.290 177.355 176.300 -0.393 0.000 1.144 6 R CA 2.193 58.173 56.100 -0.199 0.000 0.961 6 R CB -0.311 29.881 30.300 -0.180 0.000 0.877 6 R HN 0.691 nan 8.270 nan 0.000 0.444 7 H N -1.557 117.434 119.070 -0.131 0.000 2.695 7 H HA 0.187 4.743 4.556 0.000 0.000 0.267 7 H C 1.825 177.047 175.328 -0.177 0.000 0.973 7 H CA 0.240 56.177 56.048 -0.186 0.000 1.223 7 H CB 0.223 29.739 29.762 -0.410 0.000 1.442 7 H HN 0.002 nan 8.280 nan 0.000 0.478 8 L N 0.206 121.383 121.223 -0.076 0.000 2.179 8 L HA -0.031 4.309 4.340 0.000 0.000 0.208 8 L C 0.398 177.296 176.870 0.046 0.000 1.096 8 L CA 0.586 55.422 54.840 -0.007 0.000 0.779 8 L CB 0.003 42.053 42.059 -0.016 0.000 0.922 8 L HN 0.145 nan 8.230 nan 0.000 0.443 9 K N 0.915 121.323 120.400 0.012 0.000 3.167 9 K HA -0.158 4.162 4.320 0.000 0.000 0.272 9 K C -0.358 176.258 176.600 0.027 0.000 1.137 9 K CA 0.893 57.190 56.287 0.015 0.000 0.800 9 K CB -2.179 30.340 32.500 0.032 0.000 1.253 9 K HN 0.589 nan 8.250 nan 0.000 0.497 10 I N -3.493 117.091 120.570 0.023 0.000 3.294 10 I HA 0.635 4.805 4.170 0.000 0.000 0.311 10 I C 0.481 176.609 176.117 0.018 0.000 1.111 10 I CA -0.983 60.333 61.300 0.026 0.000 0.976 10 I CB 2.311 40.331 38.000 0.033 0.000 1.260 10 I HN 0.043 nan 8.210 nan 0.000 0.474 11 S N 0.472 116.184 115.700 0.019 0.000 2.681 11 S HA 0.358 4.828 4.470 0.000 0.000 0.299 11 S C 0.651 175.261 174.600 0.017 0.000 1.113 11 S CA -0.687 57.522 58.200 0.016 0.000 1.013 11 S CB 1.943 65.152 63.200 0.016 0.000 1.076 11 S HN 0.882 nan 8.310 nan 0.000 0.534 12 K N 0.737 121.146 120.400 0.015 0.000 2.152 12 K HA -0.155 4.165 4.320 0.000 0.000 0.206 12 K C 1.510 178.121 176.600 0.019 0.000 1.048 12 K CA 1.753 58.049 56.287 0.015 0.000 0.933 12 K CB -0.183 32.325 32.500 0.013 0.000 0.721 12 K HN 0.772 nan 8.250 nan 0.000 0.447 13 E N 0.300 120.512 120.200 0.020 0.000 2.285 13 E HA -0.175 4.175 4.350 0.000 0.000 0.194 13 E C 1.508 178.124 176.600 0.027 0.000 0.997 13 E CA 0.832 57.245 56.400 0.023 0.000 0.845 13 E CB -0.153 29.560 29.700 0.022 0.000 0.782 13 E HN 0.505 nan 8.360 nan 0.000 0.491 14 Q N 0.418 120.234 119.800 0.026 0.000 2.472 14 Q HA 0.161 4.501 4.340 0.000 0.000 0.208 14 Q C 0.496 176.514 176.000 0.030 0.000 0.958 14 Q CA 0.162 55.983 55.803 0.029 0.000 0.932 14 Q CB 0.196 28.951 28.738 0.029 0.000 1.007 14 Q HN 0.288 nan 8.270 nan 0.000 0.508 15 I N 2.172 122.758 120.570 0.027 0.000 2.352 15 I HA 0.058 4.228 4.170 0.000 0.000 0.290 15 I C 0.587 176.719 176.117 0.025 0.000 1.036 15 I CA -0.444 60.872 61.300 0.026 0.000 1.336 15 I CB 1.130 39.142 38.000 0.021 0.000 1.407 15 I HN 0.019 nan 8.210 nan 0.000 0.497 16 T N 3.967 118.539 114.554 0.031 0.000 2.904 16 T HA 0.250 4.600 4.350 0.000 0.000 0.290 16 T C -1.353 173.341 174.700 -0.010 0.000 1.018 16 T CA -1.692 60.429 62.100 0.036 0.000 1.075 16 T CB 1.278 70.192 68.868 0.076 0.000 0.986 16 T HN 0.426 nan 8.240 nan 0.000 0.523 17 P HA -0.022 nan 4.420 nan 0.000 0.219 17 P C 0.178 177.307 177.300 -0.286 0.000 1.146 17 P CA 0.518 63.496 63.100 -0.203 0.000 0.808 17 P CB 0.050 31.600 31.700 -0.250 0.000 0.779 18 V N 0.477 120.309 119.914 -0.137 0.000 2.513 18 V HA 0.354 4.474 4.120 0.000 0.000 0.299 18 V C -0.002 176.090 176.094 -0.004 0.000 1.035 18 V CA -0.736 61.497 62.300 -0.111 0.000 0.889 18 V CB 2.556 34.338 31.823 -0.068 0.000 0.988 18 V HN -0.266 nan 8.190 nan 0.000 0.440 19 V N 5.174 125.066 119.914 -0.036 0.000 2.668 19 V HA 0.421 4.541 4.120 0.000 0.000 0.304 19 V C -0.826 175.264 176.094 -0.007 0.000 1.071 19 V CA -0.570 61.746 62.300 0.026 0.000 0.894 19 V CB 1.927 33.767 31.823 0.029 0.000 1.008 19 V HN 0.683 nan 8.190 nan 0.000 0.425 20 L N 7.114 128.359 121.223 0.037 0.000 2.255 20 L HA 0.705 5.045 4.340 0.000 0.000 0.289 20 L C -0.129 176.764 176.870 0.038 0.000 1.046 20 L CA 0.027 54.866 54.840 -0.001 0.000 0.816 20 L CB 1.344 43.405 42.059 0.003 0.000 1.197 20 L HN 0.623 nan 8.230 nan 0.000 0.427 21 V N 4.603 124.548 119.914 0.051 0.000 2.532 21 V HA 0.893 5.013 4.120 0.000 0.000 0.295 21 V C -0.126 175.973 176.094 0.008 0.000 1.041 21 V CA -0.398 61.967 62.300 0.109 0.000 0.926 21 V CB 1.317 33.351 31.823 0.352 0.000 0.992 21 V HN 0.680 nan 8.190 nan 0.000 0.457 22 V N 1.154 120.962 119.914 -0.177 0.000 3.141 22 V HA 0.934 5.054 4.120 0.000 0.000 0.312 22 V C 0.905 176.578 176.094 -0.702 0.000 1.157 22 V CA 0.175 62.304 62.300 -0.284 0.000 1.041 22 V CB 1.324 33.054 31.823 -0.155 0.000 1.071 22 V HN 0.991 nan 8.190 nan 0.000 0.441 23 G N -0.258 108.270 108.800 -0.455 0.000 2.437 23 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 23 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 23 G C 0.319 175.115 174.900 -0.173 0.000 1.174 23 G CA 0.768 45.669 45.100 -0.332 0.000 0.811 23 G HN 0.792 nan 8.290 nan 0.000 0.537 24 D N 0.712 121.036 120.400 -0.125 0.000 2.277 24 D HA 0.220 4.860 4.640 0.000 0.000 0.249 24 D C -1.158 175.071 176.300 -0.117 0.000 1.134 24 D CA -2.299 51.645 54.000 -0.095 0.000 0.863 24 D CB 2.244 43.002 40.800 -0.069 0.000 1.143 24 D HN 0.029 nan 8.370 nan 0.000 0.458 25 P HA -0.037 nan 4.420 nan 0.000 0.226 25 P C 1.178 178.361 177.300 -0.194 0.000 1.153 25 P CA 0.519 63.525 63.100 -0.156 0.000 0.777 25 P CB 0.308 31.948 31.700 -0.100 0.000 0.794 26 G N 0.508 109.230 108.800 -0.129 0.000 2.448 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 26 G C 1.881 176.708 174.900 -0.123 0.000 1.135 26 G CA 0.210 45.238 45.100 -0.120 0.000 0.784 26 G HN 0.185 nan 8.290 nan 0.000 0.543 27 R N 0.454 120.886 120.500 -0.114 0.000 2.148 27 R HA 0.038 4.378 4.340 0.000 0.000 0.227 27 R C 2.417 178.640 176.300 -0.127 0.000 1.103 27 R CA 0.988 57.025 56.100 -0.105 0.000 0.983 27 R CB -0.770 29.474 30.300 -0.093 0.000 0.874 27 R HN 0.218 nan 8.270 nan 0.000 0.451 28 V N 0.890 120.710 119.914 -0.156 0.000 2.515 28 V HA -0.194 3.926 4.120 0.000 0.000 0.250 28 V C 1.506 177.466 176.094 -0.224 0.000 1.058 28 V CA 2.048 64.242 62.300 -0.177 0.000 1.064 28 V CB -0.457 31.250 31.823 -0.194 0.000 0.675 28 V HN 0.306 nan 8.190 nan 0.000 0.461 29 D N 0.273 120.536 120.400 -0.228 0.000 2.103 29 D HA -0.107 4.533 4.640 0.000 0.000 0.199 29 D C 2.232 178.413 176.300 -0.199 0.000 0.978 29 D CA 1.071 54.921 54.000 -0.250 0.000 0.829 29 D CB -0.163 40.517 40.800 -0.200 0.000 0.981 29 D HN 0.402 nan 8.370 nan 0.000 0.464 30 K N 0.179 120.496 120.400 -0.139 0.000 2.280 30 K HA -0.004 4.316 4.320 0.000 0.000 0.202 30 K C 2.049 178.592 176.600 -0.096 0.000 1.047 30 K CA 0.485 56.714 56.287 -0.097 0.000 0.942 30 K CB 0.248 32.704 32.500 -0.073 0.000 0.739 30 K HN 0.217 nan 8.250 nan 0.000 0.457 31 I N 1.318 121.814 120.570 -0.123 0.000 2.585 31 I HA -0.190 3.980 4.170 0.000 0.000 0.254 31 I C 2.259 178.298 176.117 -0.130 0.000 1.129 31 I CA 0.672 61.906 61.300 -0.110 0.000 1.455 31 I CB -0.065 37.876 38.000 -0.098 0.000 1.111 31 I HN 0.125 nan 8.210 nan 0.000 0.433 32 K N 1.654 121.923 120.400 -0.218 0.000 2.097 32 K HA -0.131 4.189 4.320 0.000 0.000 0.206 32 K C 1.934 178.485 176.600 -0.082 0.000 1.049 32 K CA 1.865 57.976 56.287 -0.295 0.000 0.933 32 K CB -0.908 31.127 32.500 -0.775 0.000 0.717 32 K HN 0.316 nan 8.250 nan 0.000 0.442 33 V N -0.325 119.548 119.914 -0.069 0.000 2.407 33 V HA -0.131 3.989 4.120 0.000 0.000 0.248 33 V C 2.107 178.262 176.094 0.101 0.000 1.055 33 V CA 1.312 63.681 62.300 0.115 0.000 1.049 33 V CB -0.622 31.237 31.823 0.059 0.000 0.662 33 V HN 0.157 nan 8.190 nan 0.000 0.455 34 V N -0.025 119.911 119.914 0.037 0.000 3.444 34 V HA -0.011 4.109 4.120 0.000 0.000 0.271 34 V C 1.508 177.652 176.094 0.082 0.000 1.188 34 V CA 0.629 62.954 62.300 0.043 0.000 1.168 34 V CB -1.371 30.448 31.823 -0.006 0.000 0.810 34 V HN 0.657 nan 8.190 nan 0.000 0.500 35 C N 0.319 119.679 119.300 0.099 0.000 2.396 35 C HA 0.210 4.670 4.460 0.000 0.000 0.359 35 C C 2.004 177.124 174.990 0.216 0.000 1.307 35 C CA -0.597 58.529 59.018 0.180 0.000 2.392 35 C CB 0.915 28.709 27.740 0.091 0.000 2.245 35 C HN 0.482 nan 8.230 nan 0.000 0.615 36 D N 0.461 121.006 120.400 0.242 0.000 2.117 36 D HA -0.019 4.621 4.640 0.000 0.000 0.198 36 D C 0.742 177.107 176.300 0.108 0.000 0.982 36 D CA 1.649 55.738 54.000 0.148 0.000 0.828 36 D CB -0.031 40.836 40.800 0.112 0.000 0.967 36 D HN 0.732 nan 8.370 nan 0.000 0.464 37 S N -1.414 114.378 115.700 0.153 0.000 2.595 37 S HA 0.534 5.004 4.470 0.000 0.000 0.270 37 S C -1.355 173.356 174.600 0.185 0.000 1.145 37 S CA -1.101 57.154 58.200 0.092 0.000 0.825 37 S CB 1.591 64.835 63.200 0.074 0.000 1.107 37 S HN 0.236 nan 8.310 nan 0.000 0.461 38 Y N -1.854 118.486 120.300 0.067 0.000 2.670 38 Y HA 0.861 5.411 4.550 0.000 0.000 0.334 38 Y C -1.821 174.055 175.900 -0.040 0.000 1.185 38 Y CA -1.524 56.508 58.100 -0.113 0.000 1.053 38 Y CB 0.941 39.315 38.460 -0.144 0.000 1.298 38 Y HN 0.621 nan 8.280 nan 0.000 0.459 39 V N 2.486 122.518 119.914 0.197 0.000 2.445 39 V HA 0.238 4.358 4.120 0.000 0.000 0.283 39 V C -1.125 175.056 176.094 0.145 0.000 1.014 39 V CA -0.932 61.461 62.300 0.155 0.000 0.852 39 V CB 1.087 32.970 31.823 0.100 0.000 1.021 39 V HN 0.773 nan 8.190 nan 0.000 0.435 40 D N 4.032 124.547 120.400 0.191 0.000 2.450 40 D HA 0.183 4.823 4.640 0.000 0.000 0.247 40 D C 0.793 177.128 176.300 0.060 0.000 1.162 40 D CA 0.350 54.401 54.000 0.085 0.000 0.879 40 D CB 2.094 42.947 40.800 0.088 0.000 1.163 40 D HN 0.357 nan 8.370 nan 0.000 0.472 41 L N 0.925 122.170 121.223 0.037 0.000 2.356 41 L HA 0.338 4.678 4.340 0.000 0.000 0.193 41 L C 0.946 177.851 176.870 0.058 0.000 1.087 41 L CA 0.375 55.241 54.840 0.043 0.000 0.817 41 L CB -0.002 42.077 42.059 0.034 0.000 1.035 41 L HN 0.410 nan 8.230 nan 0.000 0.482 42 A N -1.523 121.339 122.820 0.071 0.000 2.599 42 A HA 0.559 4.879 4.320 0.000 0.000 0.290 42 A C -2.100 175.601 177.584 0.194 0.000 1.101 42 A CA -0.281 51.825 52.037 0.114 0.000 0.674 42 A CB 1.209 20.268 19.000 0.098 0.000 1.277 42 A HN 0.157 nan 8.150 nan 0.000 0.419 43 Y N 1.547 121.871 120.300 0.041 0.000 2.325 43 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 43 Y C -0.872 175.063 175.900 0.058 0.000 1.130 43 Y CA -0.450 57.677 58.100 0.046 0.000 1.264 43 Y CB 0.923 39.395 38.460 0.019 0.000 1.128 43 Y HN 0.869 nan 8.280 nan 0.000 0.469 44 N N 5.827 124.661 118.700 0.222 0.000 2.314 44 N HA 0.500 5.240 4.740 0.000 0.000 0.294 44 N C -0.291 175.298 175.510 0.132 0.000 1.029 44 N CA -0.178 52.926 53.050 0.089 0.000 0.845 44 N CB 1.231 39.799 38.487 0.136 0.000 1.321 44 N HN 0.891 nan 8.380 nan 0.000 0.481 45 R N 0.330 120.810 120.500 -0.033 0.000 3.853 45 R HA -0.241 4.099 4.340 0.000 0.000 0.440 45 R C 0.324 176.552 176.300 -0.120 0.000 0.241 45 R CA 2.187 58.259 56.100 -0.046 0.000 1.395 45 R CB -0.945 29.425 30.300 0.116 0.000 0.984 45 R HN 0.799 nan 8.270 nan 0.000 0.570 46 E N 1.580 121.616 120.200 -0.274 0.000 2.419 46 E HA 0.028 4.378 4.350 0.000 0.000 0.190 46 E C -0.569 175.862 176.600 -0.281 0.000 1.040 46 E CA 0.416 56.660 56.400 -0.261 0.000 0.900 46 E CB 0.238 29.716 29.700 -0.371 0.000 1.054 46 E HN 0.524 nan 8.360 nan 0.000 0.462 47 Y N 1.742 122.163 120.300 0.202 0.000 2.717 47 Y HA 0.333 4.883 4.550 0.000 0.000 0.329 47 Y C 0.225 176.254 175.900 0.215 0.000 1.017 47 Y CA -0.825 57.373 58.100 0.164 0.000 1.275 47 Y CB 0.937 39.472 38.460 0.125 0.000 1.109 47 Y HN -0.151 nan 8.280 nan 0.000 0.511 48 K N 1.943 122.453 120.400 0.182 0.000 2.211 48 K HA 0.531 4.851 4.320 0.000 0.000 0.275 48 K C -0.715 175.884 176.600 -0.003 0.000 1.024 48 K CA -0.298 55.977 56.287 -0.020 0.000 0.887 48 K CB 0.737 32.958 32.500 -0.466 0.000 1.084 48 K HN 0.445 nan 8.250 nan 0.000 0.463 49 S N 2.940 118.653 115.700 0.021 0.000 2.530 49 S HA 0.392 4.862 4.470 0.000 0.000 0.322 49 S C -1.202 173.382 174.600 -0.026 0.000 1.085 49 S CA -0.717 57.491 58.200 0.014 0.000 1.096 49 S CB 1.414 64.646 63.200 0.053 0.000 0.988 49 S HN 0.378 nan 8.310 nan 0.000 0.466 50 V N 3.318 123.193 119.914 -0.064 0.000 2.588 50 V HA 0.400 4.520 4.120 0.000 0.000 0.304 50 V C 0.023 176.055 176.094 -0.103 0.000 1.042 50 V CA -0.856 61.388 62.300 -0.093 0.000 0.877 50 V CB 1.867 33.574 31.823 -0.194 0.000 0.996 50 V HN 0.835 nan 8.190 nan 0.000 0.425 51 E N 3.326 123.461 120.200 -0.109 0.000 2.152 51 E HA 0.264 4.614 4.350 0.000 0.000 0.285 51 E C -0.888 175.450 176.600 -0.436 0.000 1.043 51 E CA -0.421 55.856 56.400 -0.204 0.000 0.839 51 E CB 0.733 30.346 29.700 -0.145 0.000 1.069 51 E HN 0.777 nan 8.360 nan 0.000 0.399 52 C N 4.590 123.576 119.300 -0.524 0.000 2.405 52 C HA 0.389 4.849 4.460 0.000 0.000 0.365 52 C C -0.339 174.145 174.990 -0.844 0.000 1.233 52 C CA -0.699 57.909 59.018 -0.684 0.000 2.230 52 C CB 0.123 27.423 27.740 -0.732 0.000 2.443 52 C HN 0.699 nan 8.230 nan 0.000 0.556 53 H N 1.618 120.536 119.070 -0.253 0.000 2.646 53 H HA 0.451 5.007 4.556 0.000 0.000 0.328 53 H C -1.248 174.088 175.328 0.014 0.000 0.998 53 H CA -0.189 55.776 56.048 -0.138 0.000 1.225 53 H CB 1.083 30.814 29.762 -0.052 0.000 1.457 53 H HN 0.730 nan 8.280 nan 0.000 0.505 54 Y N 1.889 122.185 120.300 -0.007 0.000 2.441 54 Y HA 0.157 4.707 4.550 0.000 0.000 0.334 54 Y C -0.013 175.972 175.900 0.142 0.000 1.061 54 Y CA -1.144 57.013 58.100 0.095 0.000 1.032 54 Y CB 1.051 39.628 38.460 0.194 0.000 1.266 54 Y HN 0.644 nan 8.280 nan 0.000 0.441 55 K N 4.315 124.539 120.400 -0.293 0.000 3.071 55 K HA -0.222 4.098 4.320 0.000 0.000 0.262 55 K C 0.825 177.399 176.600 -0.042 0.000 0.977 55 K CA 1.095 57.244 56.287 -0.230 0.000 0.721 55 K CB -1.609 30.723 32.500 -0.282 0.000 1.293 55 K HN 1.434 nan 8.250 nan 0.000 0.475 56 G N -0.457 108.338 108.800 -0.009 0.000 2.168 56 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 56 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 56 G C -0.063 174.875 174.900 0.063 0.000 0.997 56 G CA 0.962 46.070 45.100 0.014 0.000 0.708 56 G HN 0.377 nan 8.290 nan 0.000 0.520 57 Q N -0.671 119.207 119.800 0.130 0.000 2.359 57 Q HA 0.767 5.107 4.340 0.000 0.000 0.275 57 Q C -0.135 175.984 176.000 0.198 0.000 1.082 57 Q CA -0.523 55.395 55.803 0.192 0.000 0.849 57 Q CB 1.198 30.109 28.738 0.288 0.000 1.377 57 Q HN 0.245 nan 8.270 nan 0.000 0.452 58 K N 1.647 122.171 120.400 0.206 0.000 2.394 58 K HA 0.563 4.883 4.320 0.000 0.000 0.260 58 K C -1.473 175.235 176.600 0.180 0.000 0.967 58 K CA -0.470 55.904 56.287 0.145 0.000 0.855 58 K CB 0.802 33.402 32.500 0.166 0.000 1.101 58 K HN 0.541 nan 8.250 nan 0.000 0.433 59 F N 1.228 121.209 119.950 0.052 0.000 2.628 59 F HA 0.454 4.981 4.527 0.000 0.000 0.309 59 F C -1.272 174.513 175.800 -0.025 0.000 1.108 59 F CA -1.348 56.659 58.000 0.011 0.000 0.971 59 F CB 0.622 39.632 39.000 0.017 0.000 1.279 59 F HN 0.149 nan 8.300 nan 0.000 0.441 60 L N 2.371 123.704 121.223 0.184 0.000 2.453 60 L HA 0.475 4.815 4.340 0.000 0.000 0.261 60 L C -0.204 176.757 176.870 0.151 0.000 1.179 60 L CA -0.770 54.120 54.840 0.084 0.000 0.813 60 L CB 1.363 43.458 42.059 0.060 0.000 1.110 60 L HN 0.945 nan 8.230 nan 0.000 0.466 61 C N 3.135 122.468 119.300 0.054 0.000 2.344 61 C HA 0.715 5.175 4.460 0.000 0.000 0.326 61 C C -0.348 174.647 174.990 0.009 0.000 1.201 61 C CA -0.347 58.699 59.018 0.047 0.000 1.410 61 C CB 0.329 28.068 27.740 -0.001 0.000 2.070 61 C HN 0.523 nan 8.230 nan 0.000 0.445 62 V N 6.173 126.110 119.914 0.038 0.000 2.656 62 V HA 0.630 4.750 4.120 0.000 0.000 0.307 62 V C 0.234 176.348 176.094 0.033 0.000 1.051 62 V CA -0.346 61.988 62.300 0.057 0.000 0.893 62 V CB 2.232 34.129 31.823 0.122 0.000 0.999 62 V HN 0.947 nan 8.190 nan 0.000 0.426 63 S N 1.911 117.617 115.700 0.010 0.000 2.554 63 S HA 0.418 4.888 4.470 0.000 0.000 0.278 63 S C 0.491 175.121 174.600 0.050 0.000 1.242 63 S CA -0.424 57.727 58.200 -0.082 0.000 1.051 63 S CB 0.533 63.667 63.200 -0.109 0.000 0.986 63 S HN 1.017 nan 8.310 nan 0.000 0.502 64 H N 0.617 119.733 119.070 0.077 0.000 2.755 64 H HA 0.451 5.007 4.556 0.000 0.000 0.273 64 H C 0.923 176.190 175.328 -0.101 0.000 1.055 64 H CA -0.487 55.592 56.048 0.052 0.000 1.191 64 H CB -0.238 29.503 29.762 -0.034 0.000 1.536 64 H HN 1.072 nan 8.280 nan 0.000 0.529 65 G N 1.252 110.093 108.800 0.068 0.000 2.828 65 G HA2 -0.254 3.706 3.960 0.000 0.000 0.463 65 G HA3 -0.254 3.706 3.960 0.000 0.000 0.463 65 G C -0.661 174.315 174.900 0.127 0.000 1.394 65 G CA -0.296 44.801 45.100 -0.005 0.000 0.862 65 G HN 0.269 nan 8.290 nan 0.000 0.540 66 V N 1.712 121.637 119.914 0.019 0.000 2.461 66 V HA 0.684 4.804 4.120 0.000 0.000 0.275 66 V C 1.212 177.300 176.094 -0.010 0.000 1.047 66 V CA 1.387 63.697 62.300 0.016 0.000 0.955 66 V CB 0.293 32.094 31.823 -0.037 0.000 0.988 66 V HN 2.731 nan 8.190 nan 0.000 0.471 67 G N 3.799 112.595 108.800 -0.008 0.000 2.697 67 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 67 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 67 G C 0.477 175.333 174.900 -0.073 0.000 1.179 67 G CA -0.040 45.047 45.100 -0.023 0.000 0.765 67 G HN 1.218 nan 8.290 nan 0.000 0.649 68 S N 0.416 116.087 115.700 -0.049 0.000 2.383 68 S HA 0.153 4.623 4.470 0.000 0.000 0.227 68 S C 2.709 177.257 174.600 -0.086 0.000 1.026 68 S CA 1.943 60.104 58.200 -0.065 0.000 0.981 68 S CB -0.258 62.941 63.200 -0.002 0.000 0.818 68 S HN 2.240 nan 8.310 nan 0.000 0.472 69 A N 1.853 124.640 122.820 -0.055 0.000 1.898 69 A HA 0.262 4.582 4.320 0.000 0.000 0.216 69 A C 2.378 179.910 177.584 -0.087 0.000 1.181 69 A CA 1.477 53.480 52.037 -0.056 0.000 0.620 69 A CB -1.656 17.327 19.000 -0.029 0.000 0.819 69 A HN 0.650 nan 8.150 nan 0.000 0.442 70 G N -0.499 108.253 108.800 -0.080 0.000 2.403 70 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 70 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 70 G C 1.753 176.594 174.900 -0.099 0.000 1.154 70 G CA 1.461 46.529 45.100 -0.053 0.000 0.784 70 G HN 0.944 nan 8.290 nan 0.000 0.538 71 C N 0.125 119.262 119.300 -0.270 0.000 2.446 71 C HA 0.512 4.972 4.460 0.000 0.000 0.279 71 C C 3.126 177.554 174.990 -0.936 0.000 1.366 71 C CA 0.670 59.291 59.018 -0.661 0.000 1.763 71 C CB -0.884 26.265 27.740 -0.986 0.000 1.929 71 C HN 0.452 nan 8.230 nan 0.000 0.509 72 A N 1.056 123.601 122.820 -0.459 0.000 2.015 72 A HA 0.068 4.388 4.320 0.000 0.000 0.219 72 A C 2.385 179.857 177.584 -0.185 0.000 1.163 72 A CA 1.889 53.790 52.037 -0.227 0.000 0.646 72 A CB -0.699 18.251 19.000 -0.083 0.000 0.806 72 A HN 0.503 nan 8.150 nan 0.000 0.448 73 V N -1.035 118.739 119.914 -0.233 0.000 2.307 73 V HA -0.288 3.832 4.120 0.000 0.000 0.245 73 V C 2.693 178.626 176.094 -0.268 0.000 1.045 73 V CA 1.900 64.041 62.300 -0.265 0.000 1.024 73 V CB -0.961 30.626 31.823 -0.395 0.000 0.651 73 V HN 0.818 nan 8.190 nan 0.000 0.449 74 C N -0.030 119.092 119.300 -0.297 0.000 2.436 74 C HA -0.198 4.262 4.460 0.000 0.000 0.277 74 C C 2.605 177.625 174.990 0.051 0.000 1.241 74 C CA 1.178 60.080 59.018 -0.193 0.000 1.721 74 C CB -1.270 26.438 27.740 -0.054 0.000 2.043 74 C HN 0.582 nan 8.230 nan 0.000 0.472 75 F N 0.680 120.628 119.950 -0.002 0.000 2.134 75 F HA -0.109 4.418 4.527 0.000 0.000 0.299 75 F C 2.765 178.553 175.800 -0.021 0.000 1.097 75 F CA 1.163 59.161 58.000 -0.002 0.000 1.264 75 F CB -0.472 38.524 39.000 -0.007 0.000 1.001 75 F HN 0.270 nan 8.300 nan 0.000 0.479 76 E N 0.803 121.089 120.200 0.143 0.000 2.051 76 E HA -0.195 4.155 4.350 0.000 0.000 0.192 76 E C 1.950 178.573 176.600 0.039 0.000 0.991 76 E CA 1.138 57.576 56.400 0.063 0.000 0.799 76 E CB -0.407 29.301 29.700 0.014 0.000 0.748 76 E HN 0.549 nan 8.360 nan 0.000 0.449 77 E N 0.385 120.596 120.200 0.018 0.000 2.110 77 E HA -0.128 4.222 4.350 0.000 0.000 0.193 77 E C 2.290 178.907 176.600 0.029 0.000 0.988 77 E CA 0.568 56.974 56.400 0.010 0.000 0.804 77 E CB -0.007 29.680 29.700 -0.021 0.000 0.745 77 E HN 0.177 nan 8.360 nan 0.000 0.458 78 L N -0.032 121.226 121.223 0.058 0.000 2.023 78 L HA -0.179 4.161 4.340 0.000 0.000 0.205 78 L C 2.638 179.530 176.870 0.036 0.000 1.073 78 L CA 0.736 55.611 54.840 0.058 0.000 0.745 78 L CB -0.382 41.736 42.059 0.098 0.000 0.900 78 L HN 0.277 nan 8.230 nan 0.000 0.435 79 C N -0.365 118.961 119.300 0.043 0.000 2.413 79 C HA -0.199 4.261 4.460 0.000 0.000 0.276 79 C C 2.556 177.554 174.990 0.014 0.000 1.248 79 C CA 0.765 59.794 59.018 0.020 0.000 1.742 79 C CB -0.936 26.820 27.740 0.026 0.000 2.017 79 C HN 0.520 nan 8.230 nan 0.000 0.481 80 Q N 0.163 119.974 119.800 0.018 0.000 2.365 80 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 80 Q C 0.353 176.360 176.000 0.012 0.000 0.929 80 Q CA 0.362 56.172 55.803 0.012 0.000 0.948 80 Q CB 0.010 28.755 28.738 0.011 0.000 1.043 80 Q HN 0.684 nan 8.270 nan 0.000 0.505 81 N N -0.953 117.754 118.700 0.013 0.000 2.451 81 N HA 0.148 4.888 4.740 0.000 0.000 0.271 81 N C 0.253 175.769 175.510 0.010 0.000 1.410 81 N CA 0.634 53.691 53.050 0.012 0.000 0.884 81 N CB 1.823 40.318 38.487 0.014 0.000 1.332 81 N HN 0.306 nan 8.380 nan 0.000 0.498 82 G N 0.787 109.590 108.800 0.005 0.000 2.436 82 G HA2 -0.228 3.732 3.960 0.000 0.000 0.204 82 G HA3 -0.228 3.732 3.960 0.000 0.000 0.204 82 G C 0.311 175.196 174.900 -0.025 0.000 1.026 82 G CA -0.151 44.948 45.100 -0.001 0.000 0.658 82 G HN 0.516 nan 8.290 nan 0.000 0.499 83 A N 0.786 123.589 122.820 -0.029 0.000 2.580 83 A HA 0.474 4.794 4.320 0.000 0.000 0.244 83 A C 1.364 178.889 177.584 -0.099 0.000 1.045 83 A CA 1.502 53.501 52.037 -0.064 0.000 0.761 83 A CB 0.289 19.266 19.000 -0.038 0.000 0.962 83 A HN 0.317 nan 8.150 nan 0.000 0.512 84 K N 1.184 121.463 120.400 -0.201 0.000 2.370 84 K HA 0.269 4.589 4.320 0.000 0.000 0.194 84 K C -0.334 176.129 176.600 -0.227 0.000 1.070 84 K CA 0.608 56.754 56.287 -0.236 0.000 0.998 84 K CB 0.669 32.889 32.500 -0.468 0.000 0.911 84 K HN 0.491 nan 8.250 nan 0.000 0.533 85 V N 1.959 121.719 119.914 -0.257 0.000 2.808 85 V HA 0.477 4.597 4.120 0.000 0.000 0.308 85 V C -0.921 175.088 176.094 -0.142 0.000 1.099 85 V CA -0.814 61.382 62.300 -0.172 0.000 0.920 85 V CB 2.679 34.394 31.823 -0.180 0.000 1.014 85 V HN -0.024 nan 8.190 nan 0.000 0.425 86 I N 5.109 125.603 120.570 -0.127 0.000 2.534 86 I HA 0.543 4.713 4.170 0.000 0.000 0.288 86 I C -1.111 174.925 176.117 -0.135 0.000 1.077 86 I CA -0.346 60.872 61.300 -0.137 0.000 1.051 86 I CB 2.270 40.152 38.000 -0.196 0.000 1.234 86 I HN 0.416 nan 8.210 nan 0.000 0.425 87 I N 5.542 126.046 120.570 -0.110 0.000 2.436 87 I HA 0.440 4.610 4.170 0.000 0.000 0.289 87 I C -0.104 175.983 176.117 -0.050 0.000 1.010 87 I CA -0.630 60.618 61.300 -0.087 0.000 1.098 87 I CB 2.067 40.009 38.000 -0.096 0.000 1.266 87 I HN 0.549 nan 8.210 nan 0.000 0.434 88 R N 5.374 125.862 120.500 -0.020 0.000 2.349 88 R HA 0.791 5.132 4.340 0.000 0.000 0.299 88 R C -1.077 175.251 176.300 0.047 0.000 1.027 88 R CA -0.335 55.802 56.100 0.063 0.000 0.958 88 R CB 1.402 31.777 30.300 0.126 0.000 1.047 88 R HN 0.737 nan 8.270 nan 0.000 0.468 89 A N 2.960 125.808 122.820 0.047 0.000 2.357 89 A HA 0.712 5.032 4.320 0.000 0.000 0.295 89 A C -0.708 176.895 177.584 0.031 0.000 1.121 89 A CA -0.215 51.835 52.037 0.021 0.000 0.742 89 A CB 1.657 20.648 19.000 -0.015 0.000 1.181 89 A HN 0.932 nan 8.150 nan 0.000 0.454 90 G N 0.281 109.110 108.800 0.047 0.000 2.634 90 G HA2 0.673 4.633 3.960 0.000 0.000 0.309 90 G HA3 0.673 4.633 3.960 0.000 0.000 0.309 90 G C -0.361 174.571 174.900 0.053 0.000 1.299 90 G CA 0.231 45.363 45.100 0.053 0.000 0.798 90 G HN 1.494 nan 8.290 nan 0.000 0.490 91 S N -2.016 113.722 115.700 0.063 0.000 2.713 91 S HA 0.817 5.287 4.470 0.000 0.000 0.283 91 S C 0.281 174.937 174.600 0.094 0.000 1.161 91 S CA 0.064 58.302 58.200 0.063 0.000 0.999 91 S CB 0.988 64.219 63.200 0.052 0.000 1.039 91 S HN 2.128 nan 8.310 nan 0.000 0.548 92 C N -1.149 118.206 119.300 0.093 0.000 3.293 92 C HA 0.987 5.447 4.460 0.000 0.000 0.362 92 C C 0.218 175.274 174.990 0.111 0.000 1.539 92 C CA -0.294 58.785 59.018 0.101 0.000 1.201 92 C CB 0.717 28.495 27.740 0.063 0.000 1.770 92 C HN 1.243 nan 8.230 nan 0.000 0.440 93 G N 0.130 108.975 108.800 0.076 0.000 2.473 93 G HA2 0.634 4.595 3.960 0.000 0.000 0.321 93 G HA3 0.634 4.595 3.960 0.000 0.000 0.321 93 G C -1.018 173.855 174.900 -0.045 0.000 1.200 93 G CA -0.098 45.034 45.100 0.054 0.000 0.963 93 G HN 1.346 nan 8.290 nan 0.000 0.483 94 S N -0.213 115.444 115.700 -0.073 0.000 2.499 94 S HA 0.381 4.851 4.470 0.000 0.000 0.279 94 S C 0.823 175.315 174.600 -0.180 0.000 1.219 94 S CA -0.747 57.389 58.200 -0.106 0.000 1.062 94 S CB 0.654 63.813 63.200 -0.069 0.000 0.978 94 S HN 0.403 nan 8.310 nan 0.000 0.489 95 L N 3.662 124.811 121.223 -0.123 0.000 2.693 95 L HA 0.341 4.681 4.340 0.000 0.000 0.235 95 L C 0.255 177.188 176.870 0.106 0.000 1.127 95 L CA 0.020 54.836 54.840 -0.041 0.000 0.914 95 L CB 0.171 42.225 42.059 -0.008 0.000 1.193 95 L HN 0.550 nan 8.230 nan 0.000 0.502 96 Q N 0.252 120.058 119.800 0.009 0.000 2.928 96 Q HA 0.212 4.552 4.340 0.000 0.000 0.353 96 Q C -1.828 174.161 176.000 -0.019 0.000 0.870 96 Q CA -1.442 54.358 55.803 -0.004 0.000 0.963 96 Q CB 1.044 29.730 28.738 -0.087 0.000 1.419 96 Q HN 0.050 nan 8.270 nan 0.000 0.396 97 P HA -0.181 nan 4.420 nan 0.000 0.217 97 P C 0.276 177.591 177.300 0.026 0.000 1.148 97 P CA 1.196 64.322 63.100 0.043 0.000 0.828 97 P CB 0.511 32.271 31.700 0.100 0.000 0.783 98 D N -1.296 119.116 120.400 0.021 0.000 2.363 98 D HA 0.007 4.647 4.640 0.000 0.000 0.226 98 D C 1.634 177.946 176.300 0.021 0.000 1.020 98 D CA 0.427 54.440 54.000 0.022 0.000 0.892 98 D CB 0.101 40.912 40.800 0.018 0.000 0.900 98 D HN 0.222 nan 8.370 nan 0.000 0.531 99 L N -0.809 120.407 121.223 -0.012 0.000 2.691 99 L HA 0.317 4.657 4.340 0.000 0.000 0.185 99 L C -0.071 176.755 176.870 -0.074 0.000 1.081 99 L CA 0.312 55.142 54.840 -0.017 0.000 0.865 99 L CB 0.499 42.514 42.059 -0.074 0.000 1.370 99 L HN -0.270 nan 8.230 nan 0.000 0.488 100 I N 1.699 122.111 120.570 -0.263 0.000 2.304 100 I HA 0.250 4.420 4.170 0.000 0.000 0.291 100 I C -0.480 175.598 176.117 -0.066 0.000 1.018 100 I CA -0.402 60.712 61.300 -0.310 0.000 1.260 100 I CB 0.879 38.550 38.000 -0.548 0.000 1.390 100 I HN 0.111 nan 8.210 nan 0.000 0.475 101 K N 5.250 125.674 120.400 0.040 0.000 2.303 101 K HA 0.563 4.883 4.320 0.000 0.000 0.233 101 K C -0.381 176.251 176.600 0.054 0.000 1.046 101 K CA -0.947 55.370 56.287 0.049 0.000 0.895 101 K CB 0.741 33.280 32.500 0.064 0.000 1.220 101 K HN 0.330 nan 8.250 nan 0.000 0.470 102 R N 0.513 121.039 120.500 0.044 0.000 2.537 102 R HA 0.119 4.459 4.340 0.000 0.000 0.281 102 R C 0.801 177.118 176.300 0.028 0.000 0.988 102 R CA 1.252 57.368 56.100 0.026 0.000 1.077 102 R CB -0.457 29.850 30.300 0.012 0.000 0.932 102 R HN 0.930 nan 8.270 nan 0.000 0.409 103 G N 1.948 110.759 108.800 0.019 0.000 2.284 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.230 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.230 103 G C -0.012 174.913 174.900 0.040 0.000 1.021 103 G CA 0.072 45.184 45.100 0.019 0.000 0.619 103 G HN 0.625 nan 8.290 nan 0.000 0.510 104 D N 0.679 121.130 120.400 0.085 0.000 2.378 104 D HA 0.467 5.107 4.640 0.000 0.000 0.238 104 D C 0.874 177.253 176.300 0.132 0.000 1.180 104 D CA 0.476 54.569 54.000 0.154 0.000 0.895 104 D CB 0.760 41.749 40.800 0.316 0.000 1.192 104 D HN 0.418 nan 8.370 nan 0.000 0.438 105 I N 0.597 121.255 120.570 0.146 0.000 2.474 105 I HA 0.280 4.450 4.170 0.000 0.000 0.294 105 I C -0.384 175.840 176.117 0.177 0.000 1.005 105 I CA -0.727 60.636 61.300 0.106 0.000 1.113 105 I CB 2.097 40.117 38.000 0.032 0.000 1.289 105 I HN 0.213 nan 8.210 nan 0.000 0.436 106 C N 7.305 126.691 119.300 0.143 0.000 2.482 106 C HA 0.610 5.070 4.460 0.000 0.000 0.317 106 C C -0.506 174.555 174.990 0.118 0.000 1.197 106 C CA -0.465 58.657 59.018 0.172 0.000 1.432 106 C CB 0.615 28.446 27.740 0.151 0.000 2.062 106 C HN 0.669 nan 8.230 nan 0.000 0.471 107 I N 5.602 126.251 120.570 0.132 0.000 2.330 107 I HA 0.343 4.513 4.170 0.000 0.000 0.289 107 I C 0.010 176.279 176.117 0.253 0.000 1.001 107 I CA -0.113 61.266 61.300 0.131 0.000 1.193 107 I CB 0.873 38.887 38.000 0.023 0.000 1.345 107 I HN 0.602 nan 8.210 nan 0.000 0.461 108 C N 5.003 124.421 119.300 0.198 0.000 2.370 108 C HA 0.304 4.764 4.460 0.000 0.000 0.354 108 C C 1.434 176.496 174.990 0.120 0.000 1.218 108 C CA -0.621 58.487 59.018 0.149 0.000 2.154 108 C CB 0.906 28.688 27.740 0.069 0.000 2.391 108 C HN 0.836 nan 8.230 nan 0.000 0.540 109 N N 0.568 119.227 118.700 -0.070 0.000 2.210 109 N HA 0.280 5.020 4.740 0.000 0.000 0.203 109 N C -0.287 175.135 175.510 -0.146 0.000 1.175 109 N CA 0.194 53.099 53.050 -0.242 0.000 0.894 109 N CB 0.610 38.651 38.487 -0.743 0.000 1.041 109 N HN 0.766 nan 8.380 nan 0.000 0.506 110 A N -0.301 122.460 122.820 -0.098 0.000 2.609 110 A HA 0.883 5.203 4.320 0.000 0.000 0.291 110 A C -1.701 175.846 177.584 -0.063 0.000 1.096 110 A CA -0.210 51.779 52.037 -0.081 0.000 0.684 110 A CB 1.296 20.238 19.000 -0.096 0.000 1.282 110 A HN 0.469 nan 8.150 nan 0.000 0.412 111 A N -0.393 122.388 122.820 -0.065 0.000 2.606 111 A HA 0.693 5.013 4.320 0.000 0.000 0.293 111 A C -1.187 176.336 177.584 -0.102 0.000 1.082 111 A CA -0.429 51.563 52.037 -0.075 0.000 0.685 111 A CB 0.957 19.931 19.000 -0.044 0.000 1.284 111 A HN 1.584 nan 8.150 nan 0.000 0.408 112 V N 1.740 121.554 119.914 -0.165 0.000 2.488 112 V HA 0.222 4.342 4.120 0.000 0.000 0.277 112 V C 0.727 176.759 176.094 -0.103 0.000 1.046 112 V CA -0.057 62.102 62.300 -0.235 0.000 0.986 112 V CB 0.818 32.294 31.823 -0.577 0.000 0.989 112 V HN 0.787 nan 8.190 nan 0.000 0.475 113 R N 3.335 123.825 120.500 -0.018 0.000 4.496 113 R HA 0.122 4.462 4.340 0.000 0.000 0.211 113 R C 0.497 176.916 176.300 0.198 0.000 1.738 113 R CA -0.029 56.121 56.100 0.083 0.000 1.528 113 R CB -0.066 30.268 30.300 0.058 0.000 1.414 113 R HN 0.712 nan 8.270 nan 0.000 0.812 114 E N 2.464 122.724 120.200 0.100 0.000 2.325 114 E HA -0.035 4.315 4.350 0.000 0.000 0.295 114 E C -0.384 176.270 176.600 0.091 0.000 1.461 114 E CA -0.270 56.194 56.400 0.107 0.000 1.698 114 E CB 0.027 29.784 29.700 0.094 0.000 1.496 114 E HN 0.405 nan 8.360 nan 0.000 0.474 115 D N -0.473 120.008 120.400 0.135 0.000 2.808 115 D HA 0.218 4.858 4.640 0.000 0.000 0.249 115 D C 0.653 177.018 176.300 0.110 0.000 1.151 115 D CA -0.638 53.427 54.000 0.107 0.000 1.089 115 D CB 0.752 41.620 40.800 0.112 0.000 1.295 115 D HN 0.081 nan 8.370 nan 0.000 0.631 116 R N -0.981 119.586 120.500 0.111 0.000 2.551 116 R HA 0.269 4.609 4.340 0.000 0.000 0.202 116 R C 1.784 178.166 176.300 0.136 0.000 0.861 116 R CA 0.840 56.995 56.100 0.091 0.000 1.018 116 R CB -0.545 29.769 30.300 0.023 0.000 1.435 116 R HN 0.265 nan 8.270 nan 0.000 0.659 117 V N 1.448 121.416 119.914 0.090 0.000 2.332 117 V HA -0.253 3.867 4.120 0.000 0.000 0.248 117 V C 2.193 178.319 176.094 0.053 0.000 1.055 117 V CA 2.229 64.562 62.300 0.054 0.000 1.038 117 V CB -0.946 30.892 31.823 0.024 0.000 0.651 117 V HN 0.533 nan 8.190 nan 0.000 0.450 118 S N 0.209 115.949 115.700 0.066 0.000 2.382 118 S HA -0.295 4.175 4.470 0.000 0.000 0.228 118 S C 1.850 176.404 174.600 -0.076 0.000 1.027 118 S CA 1.938 60.128 58.200 -0.017 0.000 0.991 118 S CB -0.786 62.389 63.200 -0.041 0.000 0.823 118 S HN 0.706 nan 8.310 nan 0.000 0.469 119 H N 1.488 120.559 119.070 0.001 0.000 2.423 119 H HA 0.234 4.790 4.556 0.000 0.000 0.297 119 H C 1.747 177.057 175.328 -0.030 0.000 1.075 119 H CA 1.418 57.465 56.048 -0.000 0.000 1.342 119 H CB -0.347 29.429 29.762 0.024 0.000 1.395 119 H HN 0.334 nan 8.280 nan 0.000 0.530 120 L N -0.295 120.976 121.223 0.080 0.000 2.552 120 L HA -0.072 4.268 4.340 0.000 0.000 0.227 120 L C 1.044 177.888 176.870 -0.042 0.000 1.146 120 L CA 0.003 54.855 54.840 0.020 0.000 0.858 120 L CB 0.078 42.149 42.059 0.021 0.000 0.969 120 L HN 0.255 nan 8.230 nan 0.000 0.451 121 L N -0.543 120.634 121.223 -0.077 0.000 2.349 121 L HA 0.276 4.616 4.340 0.000 0.000 0.200 121 L C 0.392 177.123 176.870 -0.232 0.000 1.064 121 L CA 0.982 55.742 54.840 -0.132 0.000 0.821 121 L CB 0.113 42.101 42.059 -0.118 0.000 1.027 121 L HN 0.065 nan 8.230 nan 0.000 0.476 122 I N -4.182 116.221 120.570 -0.278 0.000 3.006 122 I HA 0.337 4.507 4.170 0.000 0.000 0.306 122 I C -0.121 175.817 176.117 -0.299 0.000 1.250 122 I CA -1.226 59.827 61.300 -0.412 0.000 0.996 122 I CB 0.626 38.294 38.000 -0.552 0.000 1.261 122 I HN -0.075 nan 8.210 nan 0.000 0.442 123 H N 1.859 120.899 119.070 -0.050 0.000 2.998 123 H HA 0.089 4.645 4.556 0.000 0.000 0.353 123 H C 1.297 176.635 175.328 0.016 0.000 1.099 123 H CA 0.990 57.050 56.048 0.020 0.000 1.393 123 H CB 0.545 30.336 29.762 0.048 0.000 1.343 123 H HN 1.005 nan 8.280 nan 0.000 0.609 124 G N 1.605 110.517 108.800 0.187 0.000 2.509 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 124 G C 1.088 176.063 174.900 0.124 0.000 1.124 124 G CA 0.342 45.500 45.100 0.097 0.000 0.776 124 G HN 0.516 nan 8.290 nan 0.000 0.547 125 D N -0.363 120.135 120.400 0.162 0.000 2.264 125 D HA -0.032 4.608 4.640 0.000 0.000 0.208 125 D C 0.682 177.056 176.300 0.123 0.000 0.966 125 D CA -0.037 54.037 54.000 0.123 0.000 0.864 125 D CB -0.129 40.735 40.800 0.107 0.000 0.933 125 D HN 0.267 nan 8.370 nan 0.000 0.499 126 F N 2.536 122.492 119.950 0.010 0.000 2.572 126 F HA 0.139 4.666 4.527 0.000 0.000 0.370 126 F C -1.790 173.987 175.800 -0.038 0.000 1.103 126 F CA -1.752 56.240 58.000 -0.014 0.000 1.286 126 F CB 0.522 39.504 39.000 -0.029 0.000 1.105 126 F HN -0.141 nan 8.300 nan 0.000 0.583 127 P HA 0.258 nan 4.420 nan 0.000 0.284 127 P C -1.702 175.528 177.300 -0.117 0.000 1.253 127 P CA -0.544 62.426 63.100 -0.216 0.000 0.800 127 P CB 1.473 33.003 31.700 -0.282 0.000 0.961 128 A N 3.767 126.564 122.820 -0.039 0.000 2.391 128 A HA 0.536 4.856 4.320 0.000 0.000 0.316 128 A C 0.186 177.744 177.584 -0.043 0.000 1.381 128 A CA -0.439 51.598 52.037 -0.001 0.000 0.998 128 A CB -0.424 18.576 19.000 -0.000 0.000 1.147 128 A HN 0.443 nan 8.150 nan 0.000 0.545 129 V N 0.689 120.576 119.914 -0.044 0.000 2.789 129 V HA 0.929 5.049 4.120 0.000 0.000 0.311 129 V C 0.434 176.508 176.094 -0.033 0.000 1.073 129 V CA -0.225 62.039 62.300 -0.061 0.000 0.921 129 V CB 1.135 32.903 31.823 -0.092 0.000 1.009 129 V HN 0.967 nan 8.190 nan 0.000 0.426 130 G N 1.231 110.009 108.800 -0.037 0.000 2.562 130 G HA2 0.345 4.305 3.960 0.000 0.000 0.275 130 G HA3 0.345 4.305 3.960 0.000 0.000 0.275 130 G C -0.522 174.390 174.900 0.019 0.000 1.196 130 G CA -0.270 44.825 45.100 -0.008 0.000 0.908 130 G HN 0.979 nan 8.290 nan 0.000 0.524 131 D N -0.156 120.270 120.400 0.043 0.000 2.350 131 D HA 0.006 4.646 4.640 0.000 0.000 0.249 131 D C 1.005 177.383 176.300 0.131 0.000 1.119 131 D CA -0.555 53.492 54.000 0.078 0.000 0.886 131 D CB 0.928 41.761 40.800 0.056 0.000 1.195 131 D HN 0.078 nan 8.370 nan 0.000 0.437 132 F N 4.434 124.410 119.950 0.044 0.000 2.069 132 F HA -0.198 4.329 4.527 0.000 0.000 0.298 132 F C 1.434 177.317 175.800 0.138 0.000 1.113 132 F CA 1.759 59.813 58.000 0.091 0.000 1.214 132 F CB -0.367 38.665 39.000 0.053 0.000 0.978 132 F HN 0.375 nan 8.300 nan 0.000 0.474 133 D N 0.433 120.565 120.400 -0.447 0.000 2.133 133 D HA -0.193 4.447 4.640 0.000 0.000 0.195 133 D C 2.435 178.555 176.300 -0.300 0.000 0.997 133 D CA 1.958 55.635 54.000 -0.538 0.000 0.840 133 D CB -0.538 40.141 40.800 -0.202 0.000 0.947 133 D HN 0.266 nan 8.370 nan 0.000 0.452 134 V N 0.190 120.030 119.914 -0.123 0.000 2.295 134 V HA -0.277 3.843 4.120 0.000 0.000 0.246 134 V C 2.030 178.088 176.094 -0.059 0.000 1.049 134 V CA 1.556 63.816 62.300 -0.068 0.000 1.024 134 V CB -0.703 31.110 31.823 -0.017 0.000 0.648 134 V HN 0.255 nan 8.190 nan 0.000 0.447 135 Y N 1.553 121.771 120.300 -0.137 0.000 2.128 135 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 135 Y C 2.320 178.145 175.900 -0.126 0.000 1.154 135 Y CA 2.241 60.288 58.100 -0.088 0.000 1.149 135 Y CB -0.495 37.958 38.460 -0.012 0.000 0.976 135 Y HN 0.407 nan 8.280 nan 0.000 0.505 136 D N -1.066 119.150 120.400 -0.305 0.000 2.097 136 D HA -0.164 4.476 4.640 0.000 0.000 0.195 136 D C 2.036 178.156 176.300 -0.301 0.000 0.989 136 D CA 2.134 55.904 54.000 -0.384 0.000 0.827 136 D CB -0.264 40.179 40.800 -0.595 0.000 0.966 136 D HN 0.382 nan 8.370 nan 0.000 0.456 137 T N 0.038 114.438 114.554 -0.257 0.000 2.759 137 T HA -0.118 4.232 4.350 0.000 0.000 0.269 137 T C 1.976 176.581 174.700 -0.157 0.000 1.042 137 T CA 0.790 62.786 62.100 -0.173 0.000 1.140 137 T CB -0.264 68.523 68.868 -0.135 0.000 0.864 137 T HN 0.158 nan 8.240 nan 0.000 0.455 138 L N 0.884 121.998 121.223 -0.182 0.000 2.141 138 L HA -0.048 4.292 4.340 0.000 0.000 0.209 138 L C 2.551 179.310 176.870 -0.185 0.000 1.094 138 L CA 0.825 55.569 54.840 -0.161 0.000 0.763 138 L CB -0.390 41.581 42.059 -0.146 0.000 0.908 138 L HN 0.214 nan 8.230 nan 0.000 0.437 139 N N 0.071 118.610 118.700 -0.269 0.000 2.250 139 N HA -0.119 4.621 4.740 0.000 0.000 0.181 139 N C 1.725 177.144 175.510 -0.152 0.000 1.017 139 N CA 0.995 53.900 53.050 -0.242 0.000 0.866 139 N CB 0.034 38.316 38.487 -0.342 0.000 0.985 139 N HN 0.329 nan 8.380 nan 0.000 0.429 140 K N 0.255 120.572 120.400 -0.138 0.000 2.148 140 K HA 0.022 4.342 4.320 0.000 0.000 0.204 140 K C 2.084 178.642 176.600 -0.069 0.000 1.050 140 K CA 0.720 56.954 56.287 -0.090 0.000 0.942 140 K CB 0.015 32.466 32.500 -0.081 0.000 0.724 140 K HN 0.174 nan 8.250 nan 0.000 0.446 141 C N 0.354 119.610 119.300 -0.073 0.000 2.457 141 C HA 0.024 4.484 4.460 0.000 0.000 0.278 141 C C 2.846 177.809 174.990 -0.045 0.000 1.309 141 C CA 0.616 59.606 59.018 -0.046 0.000 1.735 141 C CB -0.675 27.040 27.740 -0.041 0.000 1.992 141 C HN 0.520 nan 8.230 nan 0.000 0.493 142 A N 0.180 122.960 122.820 -0.066 0.000 1.933 142 A HA -0.236 4.084 4.320 0.000 0.000 0.218 142 A C 2.069 179.618 177.584 -0.059 0.000 1.175 142 A CA 1.589 53.587 52.037 -0.065 0.000 0.628 142 A CB -0.530 18.420 19.000 -0.083 0.000 0.814 142 A HN 0.746 nan 8.150 nan 0.000 0.444 143 Q N -0.574 119.189 119.800 -0.061 0.000 2.046 143 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 143 Q C 2.016 177.995 176.000 -0.036 0.000 0.975 143 Q CA 1.589 57.361 55.803 -0.051 0.000 0.836 143 Q CB -0.205 28.502 28.738 -0.051 0.000 0.896 143 Q HN 0.764 nan 8.270 nan 0.000 0.428 144 E N 0.615 120.797 120.200 -0.030 0.000 2.085 144 E HA -0.179 4.171 4.350 0.000 0.000 0.194 144 E C 1.680 178.274 176.600 -0.010 0.000 0.994 144 E CA 0.891 57.281 56.400 -0.017 0.000 0.801 144 E CB -0.062 29.630 29.700 -0.013 0.000 0.743 144 E HN 0.309 nan 8.360 nan 0.000 0.453 145 L N 0.759 121.976 121.223 -0.011 0.000 2.599 145 L HA 0.031 4.371 4.340 0.000 0.000 0.230 145 L C 0.163 177.026 176.870 -0.012 0.000 1.141 145 L CA -0.112 54.727 54.840 -0.001 0.000 0.877 145 L CB -0.271 41.791 42.059 0.004 0.000 1.009 145 L HN 0.152 nan 8.230 nan 0.000 0.447 146 N N 0.388 119.074 118.700 -0.024 0.000 2.738 146 N HA -0.147 4.593 4.740 0.000 0.000 0.249 146 N C -0.765 174.715 175.510 -0.050 0.000 1.047 146 N CA 0.367 53.397 53.050 -0.033 0.000 0.707 146 N CB -1.025 37.450 38.487 -0.019 0.000 0.937 146 N HN 0.035 nan 8.380 nan 0.000 0.545 147 V N 1.971 121.848 119.914 -0.062 0.000 2.334 147 V HA 0.344 4.464 4.120 0.000 0.000 0.281 147 V C -1.648 174.387 176.094 -0.098 0.000 1.016 147 V CA -1.190 61.059 62.300 -0.085 0.000 0.832 147 V CB 1.870 33.644 31.823 -0.081 0.000 0.999 147 V HN 0.038 nan 8.190 nan 0.000 0.439 148 P HA 0.318 nan 4.420 nan 0.000 0.276 148 P C -0.694 176.491 177.300 -0.191 0.000 1.230 148 P CA 0.150 63.154 63.100 -0.160 0.000 0.776 148 P CB 1.692 33.286 31.700 -0.178 0.000 0.888 149 V N 0.345 120.134 119.914 -0.209 0.000 3.130 149 V HA 0.630 4.750 4.120 0.000 0.000 0.310 149 V C -0.581 175.380 176.094 -0.221 0.000 1.158 149 V CA -1.057 61.144 62.300 -0.165 0.000 1.029 149 V CB 1.635 33.419 31.823 -0.064 0.000 1.057 149 V HN 0.257 nan 8.190 nan 0.000 0.436 150 F N 0.683 120.638 119.950 0.009 0.000 2.461 150 F HA 0.677 5.204 4.527 0.000 0.000 0.332 150 F C 0.631 176.462 175.800 0.053 0.000 1.073 150 F CA -0.505 57.512 58.000 0.029 0.000 1.017 150 F CB 1.597 40.614 39.000 0.030 0.000 1.301 150 F HN 0.566 nan 8.300 nan 0.000 0.492 151 N N -0.260 118.633 118.700 0.322 0.000 2.264 151 N HA 0.689 5.429 4.740 0.000 0.000 0.288 151 N C -0.633 174.997 175.510 0.200 0.000 1.094 151 N CA -0.420 52.792 53.050 0.269 0.000 0.817 151 N CB 2.207 40.878 38.487 0.306 0.000 1.604 151 N HN 0.850 nan 8.380 nan 0.000 0.473 152 G N 0.136 109.026 108.800 0.151 0.000 2.327 152 G HA2 0.215 4.175 3.960 0.000 0.000 0.291 152 G HA3 0.215 4.175 3.960 0.000 0.000 0.291 152 G C -1.570 173.344 174.900 0.024 0.000 1.290 152 G CA -0.847 44.293 45.100 0.067 0.000 0.857 152 G HN 0.386 nan 8.290 nan 0.000 0.520 153 I N 1.253 121.819 120.570 -0.007 0.000 2.428 153 I HA 0.468 4.638 4.170 0.000 0.000 0.289 153 I C 0.679 176.774 176.117 -0.037 0.000 1.019 153 I CA -0.326 60.954 61.300 -0.034 0.000 1.351 153 I CB 1.652 39.621 38.000 -0.052 0.000 1.412 153 I HN 0.392 nan 8.210 nan 0.000 0.513 154 S N 5.280 120.954 115.700 -0.042 0.000 2.475 154 S HA 0.485 4.955 4.470 0.000 0.000 0.298 154 S C -0.562 173.987 174.600 -0.086 0.000 1.119 154 S CA -0.640 57.534 58.200 -0.043 0.000 1.085 154 S CB 1.329 64.522 63.200 -0.011 0.000 1.028 154 S HN 0.313 nan 8.310 nan 0.000 0.489 155 V N 4.949 124.804 119.914 -0.099 0.000 2.408 155 V HA 0.312 4.432 4.120 0.000 0.000 0.267 155 V C 0.070 176.121 176.094 -0.072 0.000 1.047 155 V CA -0.278 61.930 62.300 -0.154 0.000 0.937 155 V CB 1.106 32.850 31.823 -0.133 0.000 0.999 155 V HN 0.931 nan 8.190 nan 0.000 0.472 156 S N 4.018 119.682 115.700 -0.060 0.000 2.466 156 S HA 0.324 4.794 4.470 0.000 0.000 0.313 156 S C 0.104 174.713 174.600 0.015 0.000 1.078 156 S CA -0.172 58.026 58.200 -0.003 0.000 1.115 156 S CB 0.886 64.093 63.200 0.011 0.000 1.006 156 S HN 0.758 nan 8.310 nan 0.000 0.487 157 S N 1.525 117.243 115.700 0.030 0.000 2.509 157 S HA 0.314 4.784 4.470 0.000 0.000 0.297 157 S C 0.283 174.920 174.600 0.062 0.000 1.118 157 S CA -0.722 57.507 58.200 0.049 0.000 1.074 157 S CB 0.958 64.187 63.200 0.047 0.000 1.038 157 S HN 0.513 nan 8.310 nan 0.000 0.498 158 D N 2.415 122.853 120.400 0.062 0.000 2.355 158 D HA 0.093 4.733 4.640 0.000 0.000 0.218 158 D C 0.294 176.645 176.300 0.084 0.000 1.004 158 D CA 0.669 54.707 54.000 0.065 0.000 0.880 158 D CB 0.058 40.889 40.800 0.050 0.000 0.911 158 D HN 0.513 nan 8.370 nan 0.000 0.528 159 M N 0.198 119.849 119.600 0.085 0.000 2.101 159 M HA 0.158 4.638 4.480 0.000 0.000 0.340 159 M C -0.248 176.119 176.300 0.112 0.000 1.057 159 M CA -0.586 54.776 55.300 0.104 0.000 0.984 159 M CB 1.293 33.939 32.600 0.078 0.000 1.560 159 M HN -0.074 nan 8.290 nan 0.000 0.435 160 Y N 4.855 125.153 120.300 -0.003 0.000 2.343 160 Y HA 0.204 4.754 4.550 0.000 0.000 0.294 160 Y C -0.707 175.108 175.900 -0.141 0.000 1.122 160 Y CA 0.916 58.952 58.100 -0.107 0.000 1.173 160 Y CB 0.595 38.901 38.460 -0.257 0.000 1.077 160 Y HN 0.619 nan 8.280 nan 0.000 0.542 161 Y N 3.516 123.986 120.300 0.284 0.000 2.587 161 Y HA 0.347 4.897 4.550 0.000 0.000 0.328 161 Y C -1.992 173.972 175.900 0.108 0.000 0.980 161 Y CA -3.042 55.179 58.100 0.201 0.000 1.272 161 Y CB 0.081 38.663 38.460 0.203 0.000 1.094 161 Y HN 0.053 nan 8.280 nan 0.000 0.503 162 P HA 0.071 nan 4.420 nan 0.000 0.272 162 P C -0.872 176.492 177.300 0.107 0.000 1.240 162 P CA -0.237 62.924 63.100 0.102 0.000 0.791 162 P CB 1.528 33.250 31.700 0.036 0.000 0.978 163 N N -0.385 118.357 118.700 0.070 0.000 2.813 163 N HA 0.289 5.029 4.740 0.000 0.000 0.320 163 N C 0.121 175.653 175.510 0.037 0.000 1.315 163 N CA -1.043 52.040 53.050 0.055 0.000 0.871 163 N CB 1.203 39.717 38.487 0.045 0.000 1.241 163 N HN 0.170 nan 8.380 nan 0.000 0.602 164 K N -0.247 120.170 120.400 0.027 0.000 2.397 164 K HA 0.301 4.621 4.320 0.000 0.000 0.202 164 K C 0.723 177.329 176.600 0.010 0.000 1.022 164 K CA 0.032 56.330 56.287 0.017 0.000 1.141 164 K CB 0.144 32.653 32.500 0.016 0.000 0.857 164 K HN 0.509 nan 8.250 nan 0.000 0.514 165 I N 0.332 120.909 120.570 0.012 0.000 2.900 165 I HA 0.051 4.221 4.170 0.000 0.000 0.251 165 I C 0.491 176.610 176.117 0.004 0.000 1.102 165 I CA 0.051 61.356 61.300 0.007 0.000 1.457 165 I CB 0.296 38.302 38.000 0.009 0.000 1.285 165 I HN -0.009 nan 8.210 nan 0.000 0.459 166 I N 4.213 124.787 120.570 0.007 0.000 2.304 166 I HA 0.253 4.424 4.170 0.000 0.000 0.291 166 I C -2.056 174.061 176.117 -0.000 0.000 1.018 166 I CA -2.609 58.692 61.300 0.002 0.000 1.260 166 I CB -0.038 37.966 38.000 0.006 0.000 1.390 166 I HN -0.008 nan 8.210 nan 0.000 0.475 167 P HA 0.038 nan 4.420 nan 0.000 0.268 167 P C -0.022 177.268 177.300 -0.016 0.000 1.205 167 P CA -0.108 62.982 63.100 -0.017 0.000 0.771 167 P CB 0.890 32.572 31.700 -0.030 0.000 0.858 168 S N 2.453 118.146 115.700 -0.011 0.000 2.576 168 S HA 0.117 4.587 4.470 0.000 0.000 0.276 168 S C 1.032 175.619 174.600 -0.022 0.000 1.339 168 S CA -0.455 57.743 58.200 -0.003 0.000 1.039 168 S CB 0.211 63.412 63.200 0.002 0.000 0.902 168 S HN 0.357 nan 8.310 nan 0.000 0.516 169 R N 3.019 123.507 120.500 -0.021 0.000 2.334 169 R HA 0.261 4.601 4.340 0.000 0.000 0.220 169 R C 1.489 177.739 176.300 -0.083 0.000 0.917 169 R CA 0.016 56.028 56.100 -0.147 0.000 1.073 169 R CB -0.201 29.960 30.300 -0.231 0.000 1.056 169 R HN 0.644 nan 8.270 nan 0.000 0.506 170 L N 0.581 121.862 121.223 0.096 0.000 2.046 170 L HA -0.203 4.137 4.340 0.000 0.000 0.208 170 L C 2.490 179.545 176.870 0.309 0.000 1.077 170 L CA 1.544 56.514 54.840 0.216 0.000 0.747 170 L CB -0.358 41.768 42.059 0.112 0.000 0.896 170 L HN 0.308 nan 8.230 nan 0.000 0.432 171 E N 0.182 120.497 120.200 0.192 0.000 2.077 171 E HA -0.235 4.115 4.350 0.000 0.000 0.193 171 E C 1.627 178.200 176.600 -0.045 0.000 0.989 171 E CA 1.348 57.741 56.400 -0.011 0.000 0.800 171 E CB 0.151 29.746 29.700 -0.175 0.000 0.746 171 E HN 0.439 nan 8.360 nan 0.000 0.452 172 D N -0.263 120.065 120.400 -0.119 0.000 2.117 172 D HA -0.168 4.472 4.640 0.000 0.000 0.197 172 D C 1.743 177.980 176.300 -0.105 0.000 0.987 172 D CA 1.137 55.024 54.000 -0.187 0.000 0.829 172 D CB -0.482 40.098 40.800 -0.366 0.000 0.961 172 D HN 0.406 nan 8.370 nan 0.000 0.460 173 Y N 0.662 120.982 120.300 0.033 0.000 2.352 173 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 173 Y C 2.792 178.714 175.900 0.038 0.000 1.136 173 Y CA 0.707 58.825 58.100 0.030 0.000 1.227 173 Y CB 0.017 38.493 38.460 0.028 0.000 0.991 173 Y HN -0.083 nan 8.280 nan 0.000 0.545 174 S N 0.547 116.375 115.700 0.212 0.000 2.368 174 S HA -0.187 4.283 4.470 0.000 0.000 0.225 174 S C 1.869 176.517 174.600 0.081 0.000 1.030 174 S CA 1.388 59.686 58.200 0.164 0.000 0.999 174 S CB -0.134 63.202 63.200 0.226 0.000 0.844 174 S HN 0.393 nan 8.310 nan 0.000 0.459 175 K N 0.804 121.229 120.400 0.041 0.000 2.211 175 K HA 0.116 4.436 4.320 0.000 0.000 0.203 175 K C 2.028 178.646 176.600 0.031 0.000 1.050 175 K CA 0.987 57.280 56.287 0.010 0.000 0.945 175 K CB -0.257 32.229 32.500 -0.025 0.000 0.732 175 K HN 0.425 nan 8.250 nan 0.000 0.451 176 A N 1.399 124.259 122.820 0.067 0.000 2.235 176 A HA -0.048 4.272 4.320 0.000 0.000 0.208 176 A C 0.029 177.654 177.584 0.070 0.000 1.172 176 A CA 0.267 52.353 52.037 0.083 0.000 0.786 176 A CB -0.197 18.898 19.000 0.159 0.000 0.804 176 A HN 0.403 nan 8.150 nan 0.000 0.479 177 N N -2.523 116.213 118.700 0.060 0.000 2.937 177 N HA -0.142 4.598 4.740 0.000 0.000 0.248 177 N C 0.145 175.676 175.510 0.036 0.000 1.069 177 N CA 0.876 53.951 53.050 0.041 0.000 0.822 177 N CB -1.868 36.636 38.487 0.029 0.000 1.122 177 N HN 0.761 nan 8.380 nan 0.000 0.554 178 A N 0.068 122.921 122.820 0.056 0.000 2.440 178 A HA 0.686 5.006 4.320 0.000 0.000 0.251 178 A C 1.396 178.985 177.584 0.008 0.000 1.089 178 A CA 0.569 52.620 52.037 0.024 0.000 0.779 178 A CB 0.611 19.630 19.000 0.031 0.000 1.022 178 A HN 0.382 nan 8.150 nan 0.000 0.492 179 A N 2.634 125.442 122.820 -0.019 0.000 1.943 179 A HA 0.446 4.766 4.320 0.000 0.000 0.213 179 A C 0.860 178.403 177.584 -0.068 0.000 1.181 179 A CA 1.274 53.278 52.037 -0.055 0.000 0.653 179 A CB -0.086 18.877 19.000 -0.062 0.000 0.833 179 A HN 0.873 nan 8.150 nan 0.000 0.451 180 V N -1.847 118.038 119.914 -0.047 0.000 3.160 180 V HA 0.605 4.725 4.120 0.000 0.000 0.310 180 V C -1.240 174.824 176.094 -0.050 0.000 1.181 180 V CA -0.453 61.816 62.300 -0.050 0.000 1.047 180 V CB 2.183 33.992 31.823 -0.024 0.000 1.068 180 V HN 0.215 nan 8.190 nan 0.000 0.441 181 V N 2.453 122.336 119.914 -0.052 0.000 2.623 181 V HA 0.846 4.966 4.120 0.000 0.000 0.304 181 V C -0.864 175.234 176.094 0.008 0.000 1.054 181 V CA 0.008 62.280 62.300 -0.046 0.000 0.882 181 V CB 1.637 33.394 31.823 -0.110 0.000 1.002 181 V HN 1.149 nan 8.190 nan 0.000 0.424 182 E N 5.756 125.974 120.200 0.031 0.000 2.296 182 E HA 0.581 4.931 4.350 0.000 0.000 0.224 182 E C -0.484 176.164 176.600 0.081 0.000 0.949 182 E CA -0.691 55.757 56.400 0.081 0.000 0.879 182 E CB 1.283 31.035 29.700 0.088 0.000 1.922 182 E HN 0.408 nan 8.360 nan 0.000 0.437 183 M N -0.550 119.107 119.600 0.095 0.000 2.410 183 M HA 0.370 4.850 4.480 0.000 0.000 0.376 183 M C -0.302 176.025 176.300 0.045 0.000 1.051 183 M CA 0.230 55.575 55.300 0.077 0.000 0.949 183 M CB 0.729 33.387 32.600 0.097 0.000 1.577 183 M HN 0.482 nan 8.290 nan 0.000 0.560 184 E N -0.442 119.787 120.200 0.049 0.000 2.555 184 E HA 0.137 4.487 4.350 0.000 0.000 0.209 184 E C 1.246 177.900 176.600 0.091 0.000 0.847 184 E CA -0.099 56.320 56.400 0.032 0.000 1.438 184 E CB 0.266 29.913 29.700 -0.088 0.000 1.420 184 E HN 0.104 nan 8.360 nan 0.000 0.755 185 L N 1.764 123.031 121.223 0.073 0.000 1.978 185 L HA -0.224 4.116 4.340 0.000 0.000 0.218 185 L C 2.179 179.068 176.870 0.033 0.000 1.075 185 L CA 2.494 57.362 54.840 0.048 0.000 0.767 185 L CB -0.861 41.218 42.059 0.033 0.000 0.890 185 L HN 0.211 nan 8.230 nan 0.000 0.434 186 A N -2.223 120.614 122.820 0.029 0.000 1.948 186 A HA -0.272 4.048 4.320 0.000 0.000 0.220 186 A C 2.278 179.889 177.584 0.046 0.000 1.177 186 A CA 2.541 54.592 52.037 0.023 0.000 0.636 186 A CB -1.194 17.817 19.000 0.017 0.000 0.815 186 A HN 0.563 nan 8.150 nan 0.000 0.449 187 T N -0.340 114.262 114.554 0.080 0.000 2.812 187 T HA -0.074 4.276 4.350 0.000 0.000 0.264 187 T C 1.828 176.619 174.700 0.151 0.000 1.042 187 T CA 1.335 63.506 62.100 0.118 0.000 1.140 187 T CB -0.311 68.639 68.868 0.137 0.000 0.870 187 T HN 0.347 nan 8.240 nan 0.000 0.445 188 L N 1.027 122.324 121.223 0.123 0.000 1.994 188 L HA -0.012 4.328 4.340 0.000 0.000 0.208 188 L C 2.329 179.136 176.870 -0.104 0.000 1.071 188 L CA 1.795 56.543 54.840 -0.153 0.000 0.745 188 L CB -0.578 41.231 42.059 -0.418 0.000 0.892 188 L HN 0.244 nan 8.230 nan 0.000 0.431 189 M N -1.829 117.743 119.600 -0.047 0.000 2.065 189 M HA -0.236 4.244 4.480 0.000 0.000 0.259 189 M C 2.140 178.457 176.300 0.029 0.000 1.069 189 M CA 1.929 57.219 55.300 -0.017 0.000 1.110 189 M CB -0.680 31.917 32.600 -0.005 0.000 1.328 189 M HN 0.157 nan 8.290 nan 0.000 0.405 190 V N 0.714 120.659 119.914 0.052 0.000 2.343 190 V HA -0.257 3.863 4.120 0.000 0.000 0.247 190 V C 2.229 178.343 176.094 0.033 0.000 1.051 190 V CA 1.815 64.163 62.300 0.080 0.000 1.036 190 V CB -0.543 31.309 31.823 0.049 0.000 0.654 190 V HN 0.436 nan 8.190 nan 0.000 0.451 191 I N 0.406 120.992 120.570 0.027 0.000 2.315 191 I HA -0.140 4.030 4.170 0.000 0.000 0.248 191 I C 2.545 178.665 176.117 0.004 0.000 1.117 191 I CA 1.505 62.817 61.300 0.021 0.000 1.404 191 I CB -0.840 37.207 38.000 0.078 0.000 1.071 191 I HN 0.408 nan 8.210 nan 0.000 0.419 192 G N 0.325 109.118 108.800 -0.012 0.000 2.421 192 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 192 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 192 G C 1.649 176.559 174.900 0.018 0.000 1.171 192 G CA 1.417 46.506 45.100 -0.019 0.000 0.775 192 G HN 0.269 nan 8.290 nan 0.000 0.543 193 T N 1.532 116.118 114.554 0.054 0.000 2.746 193 T HA -0.049 4.301 4.350 0.000 0.000 0.267 193 T C 2.426 177.166 174.700 0.067 0.000 1.039 193 T CA 1.025 63.188 62.100 0.104 0.000 1.142 193 T CB -0.216 68.797 68.868 0.242 0.000 0.866 193 T HN 0.150 nan 8.240 nan 0.000 0.444 194 L N 0.222 121.448 121.223 0.006 0.000 2.056 194 L HA -0.020 4.320 4.340 0.000 0.000 0.207 194 L C 2.636 179.492 176.870 -0.022 0.000 1.078 194 L CA 1.070 55.878 54.840 -0.053 0.000 0.749 194 L CB -0.433 41.559 42.059 -0.111 0.000 0.901 194 L HN 0.061 nan 8.230 nan 0.000 0.433 195 R N 0.642 121.137 120.500 -0.008 0.000 2.310 195 R HA 0.062 4.402 4.340 0.000 0.000 0.202 195 R C 0.098 176.404 176.300 0.010 0.000 0.933 195 R CA -0.020 56.080 56.100 -0.001 0.000 1.054 195 R CB -0.131 30.170 30.300 0.001 0.000 0.985 195 R HN 0.284 nan 8.270 nan 0.000 0.489 196 K N 0.308 120.720 120.400 0.020 0.000 3.239 196 K HA -0.112 4.208 4.320 0.000 0.000 0.270 196 K C -1.070 175.545 176.600 0.026 0.000 1.049 196 K CA 0.333 56.638 56.287 0.031 0.000 0.769 196 K CB -1.439 31.081 32.500 0.034 0.000 1.305 196 K HN -0.067 nan 8.250 nan 0.000 0.469 197 V N 1.350 121.271 119.914 0.011 0.000 2.483 197 V HA 0.191 4.311 4.120 0.000 0.000 0.297 197 V C 0.274 176.361 176.094 -0.011 0.000 1.027 197 V CA -0.881 61.413 62.300 -0.010 0.000 0.855 197 V CB 1.793 33.594 31.823 -0.036 0.000 0.995 197 V HN 0.165 nan 8.190 nan 0.000 0.424 198 K N 3.007 123.407 120.400 -0.000 0.000 2.401 198 K HA 0.469 4.789 4.320 0.000 0.000 0.278 198 K C 0.312 176.891 176.600 -0.034 0.000 1.018 198 K CA -0.018 56.273 56.287 0.007 0.000 0.981 198 K CB 0.797 33.324 32.500 0.045 0.000 0.933 198 K HN 0.895 nan 8.250 nan 0.000 0.477 199 T N -1.206 113.329 114.554 -0.031 0.000 2.901 199 T HA 0.800 5.150 4.350 0.000 0.000 0.293 199 T C -0.049 174.633 174.700 -0.030 0.000 1.084 199 T CA -0.831 61.231 62.100 -0.063 0.000 1.008 199 T CB 2.237 71.047 68.868 -0.097 0.000 1.170 199 T HN 0.663 nan 8.240 nan 0.000 0.509 200 G N -1.386 107.391 108.800 -0.038 0.000 2.559 200 G HA2 0.724 4.684 3.960 0.000 0.000 0.291 200 G HA3 0.724 4.684 3.960 0.000 0.000 0.291 200 G C -0.847 174.053 174.900 -0.000 0.000 1.424 200 G CA -0.408 44.697 45.100 0.008 0.000 0.786 200 G HN 1.318 nan 8.290 nan 0.000 0.485 201 G N -1.028 107.794 108.800 0.037 0.000 2.742 201 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 201 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 201 G C -1.789 173.142 174.900 0.051 0.000 1.436 201 G CA -0.457 44.664 45.100 0.035 0.000 0.928 201 G HN 1.120 nan 8.290 nan 0.000 0.520 202 I N 1.271 121.863 120.570 0.036 0.000 2.569 202 I HA 0.725 4.895 4.170 0.000 0.000 0.290 202 I C -1.394 174.746 176.117 0.039 0.000 1.088 202 I CA -1.201 60.120 61.300 0.034 0.000 1.047 202 I CB 1.746 39.748 38.000 0.004 0.000 1.237 202 I HN 0.404 nan 8.210 nan 0.000 0.421 203 L N 7.614 128.867 121.223 0.050 0.000 2.371 203 L HA 0.606 4.946 4.340 0.000 0.000 0.262 203 L C -0.995 175.904 176.870 0.049 0.000 1.006 203 L CA -0.895 53.975 54.840 0.051 0.000 0.818 203 L CB 2.324 44.418 42.059 0.058 0.000 1.354 203 L HN 0.479 nan 8.230 nan 0.000 0.415 204 I N 2.285 122.879 120.570 0.039 0.000 2.406 204 I HA 0.347 4.517 4.170 0.000 0.000 0.290 204 I C -0.367 175.769 176.117 0.032 0.000 0.999 204 I CA -0.623 60.697 61.300 0.032 0.000 1.124 204 I CB 2.086 40.093 38.000 0.012 0.000 1.289 204 I HN 0.218 nan 8.210 nan 0.000 0.441 205 V N 8.197 128.133 119.914 0.036 0.000 2.572 205 V HA 0.062 4.182 4.120 0.000 0.000 0.291 205 V C 0.894 176.991 176.094 0.004 0.000 1.039 205 V CA -0.055 62.264 62.300 0.032 0.000 1.055 205 V CB 0.808 32.650 31.823 0.033 0.000 0.969 205 V HN 0.831 nan 8.190 nan 0.000 0.482 206 D N 1.972 122.374 120.400 0.003 0.000 2.433 206 D HA 0.403 5.043 4.640 0.000 0.000 0.211 206 D C 0.519 176.755 176.300 -0.108 0.000 1.114 206 D CA 0.650 54.574 54.000 -0.126 0.000 0.837 206 D CB 1.019 41.683 40.800 -0.227 0.000 0.984 206 D HN 0.772 nan 8.370 nan 0.000 0.505 207 G N -1.164 107.698 108.800 0.103 0.000 2.345 207 G HA2 0.288 4.248 3.960 0.000 0.000 0.285 207 G HA3 0.288 4.248 3.960 0.000 0.000 0.285 207 G C -1.854 173.190 174.900 0.239 0.000 1.297 207 G CA -0.367 44.883 45.100 0.249 0.000 0.875 207 G HN 0.329 nan 8.290 nan 0.000 0.506 208 C N 2.323 121.774 119.300 0.252 0.000 2.383 208 C HA 0.718 5.178 4.460 0.000 0.000 0.330 208 C C -1.035 173.753 174.990 -0.336 0.000 1.168 208 C CA -1.270 57.730 59.018 -0.030 0.000 1.374 208 C CB 1.362 29.098 27.740 -0.008 0.000 2.014 208 C HN 0.577 nan 8.230 nan 0.000 0.439 209 P HA -0.131 nan 4.420 nan 0.000 0.220 209 P C 1.188 177.872 177.300 -1.027 0.000 1.144 209 P CA 1.590 63.609 63.100 -1.801 0.000 0.800 209 P CB -0.068 30.686 31.700 -1.577 0.000 0.772 210 F N 0.282 119.964 119.950 -0.448 0.000 2.604 210 F HA 0.034 4.561 4.527 0.000 0.000 0.298 210 F C 1.836 177.543 175.800 -0.155 0.000 1.131 210 F CA 0.445 58.290 58.000 -0.258 0.000 1.457 210 F CB -0.223 38.681 39.000 -0.160 0.000 1.095 210 F HN -0.080 nan 8.300 nan 0.000 0.574 211 K N -1.467 118.945 120.400 0.019 0.000 2.564 211 K HA 0.036 4.356 4.320 0.000 0.000 0.201 211 K C 0.630 177.365 176.600 0.226 0.000 1.086 211 K CA -0.336 56.021 56.287 0.116 0.000 1.062 211 K CB 0.094 32.674 32.500 0.133 0.000 0.849 211 K HN 0.072 nan 8.250 nan 0.000 0.529 212 W N 2.838 124.157 121.300 0.031 0.000 2.350 212 W HA -0.179 4.481 4.660 0.000 0.000 0.289 212 W C 1.483 178.018 176.519 0.026 0.000 1.215 212 W CA 1.546 58.896 57.345 0.010 0.000 1.236 212 W CB -0.731 28.678 29.460 -0.085 0.000 1.130 212 W HN 0.309 nan 8.180 nan 0.000 0.541 213 D N -0.392 120.161 120.400 0.254 0.000 2.310 213 D HA -0.173 4.467 4.640 0.000 0.000 0.212 213 D C 0.959 177.335 176.300 0.126 0.000 0.965 213 D CA 1.094 55.190 54.000 0.160 0.000 0.879 213 D CB -0.870 40.001 40.800 0.118 0.000 0.921 213 D HN 0.272 nan 8.370 nan 0.000 0.510 214 E N -0.582 119.700 120.200 0.137 0.000 2.465 214 E HA 0.328 4.678 4.350 0.000 0.000 0.195 214 E C 0.745 177.417 176.600 0.120 0.000 1.028 214 E CA 0.144 56.609 56.400 0.109 0.000 0.899 214 E CB 0.503 30.260 29.700 0.094 0.000 1.032 214 E HN 0.389 nan 8.360 nan 0.000 0.468 215 G N 2.653 111.544 108.800 0.152 0.000 2.132 215 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 215 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 215 G C -0.075 174.938 174.900 0.189 0.000 0.989 215 G CA 0.152 45.343 45.100 0.153 0.000 0.676 215 G HN 0.289 nan 8.290 nan 0.000 0.522 216 D N -0.027 120.519 120.400 0.243 0.000 2.517 216 D HA 0.555 5.195 4.640 0.000 0.000 0.220 216 D C -0.465 176.080 176.300 0.407 0.000 1.158 216 D CA -0.212 53.943 54.000 0.258 0.000 0.992 216 D CB -0.634 40.300 40.800 0.222 0.000 1.058 216 D HN 0.250 nan 8.370 nan 0.000 0.516 217 F N 1.566 121.577 119.950 0.102 0.000 2.669 217 F HA 0.222 4.749 4.527 0.000 0.000 0.315 217 F C -1.830 173.975 175.800 0.008 0.000 1.109 217 F CA -0.908 57.118 58.000 0.043 0.000 1.028 217 F CB 1.442 40.379 39.000 -0.106 0.000 1.287 217 F HN -0.130 nan 8.300 nan 0.000 0.452 218 D N 4.741 124.686 120.400 -0.759 0.000 2.344 218 D HA 0.289 4.929 4.640 0.000 0.000 0.239 218 D C 0.387 176.272 176.300 -0.692 0.000 1.064 218 D CA -0.315 53.380 54.000 -0.510 0.000 0.829 218 D CB 1.534 42.149 40.800 -0.308 0.000 1.129 218 D HN 0.487 nan 8.370 nan 0.000 0.506 219 N N 1.397 119.928 118.700 -0.282 0.000 2.459 219 N HA -0.046 4.694 4.740 0.000 0.000 0.181 219 N C -0.327 175.109 175.510 -0.124 0.000 1.046 219 N CA 0.682 53.660 53.050 -0.120 0.000 0.904 219 N CB 0.329 38.827 38.487 0.018 0.000 0.964 219 N HN 0.398 nan 8.380 nan 0.000 0.444 220 N N 0.573 119.190 118.700 -0.138 0.000 2.346 220 N HA 0.280 5.021 4.740 0.000 0.000 0.289 220 N C -0.440 175.004 175.510 -0.109 0.000 1.027 220 N CA -0.398 52.594 53.050 -0.095 0.000 0.864 220 N CB 2.303 40.756 38.487 -0.056 0.000 1.370 220 N HN -0.061 nan 8.380 nan 0.000 0.481 221 L N 0.897 122.066 121.223 -0.089 0.000 2.467 221 L HA 0.174 4.514 4.340 0.000 0.000 0.270 221 L C 0.520 177.365 176.870 -0.042 0.000 1.205 221 L CA -0.612 54.184 54.840 -0.073 0.000 0.828 221 L CB 0.458 42.487 42.059 -0.051 0.000 1.101 221 L HN 0.161 nan 8.230 nan 0.000 0.479 222 V N 4.406 124.303 119.914 -0.029 0.000 2.458 222 V HA -0.046 4.074 4.120 0.000 0.000 0.287 222 V C -1.208 174.896 176.094 0.018 0.000 1.009 222 V CA -0.705 61.593 62.300 -0.003 0.000 1.091 222 V CB 0.463 32.288 31.823 0.005 0.000 0.960 222 V HN 0.727 nan 8.190 nan 0.000 0.476 223 P HA -0.249 nan 4.420 nan 0.000 0.214 223 P C 1.655 179.014 177.300 0.098 0.000 1.172 223 P CA 1.830 64.955 63.100 0.041 0.000 0.925 223 P CB 0.029 31.746 31.700 0.028 0.000 0.793 224 H N -1.292 117.772 119.070 -0.009 0.000 2.387 224 H HA -0.129 4.427 4.556 0.000 0.000 0.299 224 H C 2.078 177.402 175.328 -0.006 0.000 1.090 224 H CA 0.766 56.811 56.048 -0.006 0.000 1.332 224 H CB 0.158 29.918 29.762 -0.003 0.000 1.386 224 H HN 0.044 nan 8.280 nan 0.000 0.516 225 Q N 0.478 120.293 119.800 0.025 0.000 2.046 225 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 225 Q C 2.533 178.523 176.000 -0.018 0.000 0.975 225 Q CA 0.750 56.520 55.803 -0.054 0.000 0.836 225 Q CB -0.478 28.240 28.738 -0.033 0.000 0.896 225 Q HN 0.405 nan 8.270 nan 0.000 0.428 226 L N 1.465 122.692 121.223 0.007 0.000 2.042 226 L HA -0.182 4.158 4.340 0.000 0.000 0.210 226 L C 2.197 179.073 176.870 0.009 0.000 1.076 226 L CA 2.122 56.963 54.840 0.002 0.000 0.749 226 L CB -0.759 41.299 42.059 -0.002 0.000 0.893 226 L HN 0.260 nan 8.230 nan 0.000 0.432 227 E N -0.758 119.468 120.200 0.042 0.000 2.058 227 E HA -0.252 4.098 4.350 0.000 0.000 0.194 227 E C 1.887 178.514 176.600 0.045 0.000 0.997 227 E CA 1.457 57.891 56.400 0.058 0.000 0.801 227 E CB -0.056 29.717 29.700 0.121 0.000 0.746 227 E HN 0.593 nan 8.360 nan 0.000 0.450 228 N N 0.429 119.148 118.700 0.031 0.000 2.120 228 N HA -0.189 4.551 4.740 0.000 0.000 0.188 228 N C 1.891 177.387 175.510 -0.022 0.000 1.024 228 N CA 1.365 54.408 53.050 -0.012 0.000 0.852 228 N CB -0.360 38.067 38.487 -0.100 0.000 1.003 228 N HN 0.322 nan 8.380 nan 0.000 0.424 229 M N 0.826 120.410 119.600 -0.026 0.000 2.086 229 M HA -0.086 4.394 4.480 0.000 0.000 0.261 229 M C 1.859 178.140 176.300 -0.032 0.000 1.067 229 M CA 1.416 56.700 55.300 -0.027 0.000 1.116 229 M CB -0.060 32.529 32.600 -0.018 0.000 1.348 229 M HN 0.001 nan 8.290 nan 0.000 0.407 230 I N 0.118 120.669 120.570 -0.031 0.000 2.361 230 I HA -0.320 3.850 4.170 0.000 0.000 0.251 230 I C 2.186 178.262 176.117 -0.067 0.000 1.133 230 I CA 1.300 62.569 61.300 -0.051 0.000 1.413 230 I CB -0.447 37.524 38.000 -0.049 0.000 1.073 230 I HN 0.340 nan 8.210 nan 0.000 0.424 231 K N 0.946 121.326 120.400 -0.034 0.000 2.025 231 K HA -0.105 4.215 4.320 0.000 0.000 0.207 231 K C 2.082 178.680 176.600 -0.004 0.000 1.049 231 K CA 1.351 57.633 56.287 -0.008 0.000 0.933 231 K CB -0.121 32.403 32.500 0.040 0.000 0.714 231 K HN 0.249 nan 8.250 nan 0.000 0.438 232 I N 1.060 121.619 120.570 -0.017 0.000 2.163 232 I HA -0.313 3.857 4.170 0.000 0.000 0.243 232 I C 2.554 178.641 176.117 -0.050 0.000 1.085 232 I CA 1.265 62.549 61.300 -0.028 0.000 1.347 232 I CB -0.539 37.436 38.000 -0.042 0.000 1.044 232 I HN 0.170 nan 8.210 nan 0.000 0.408 233 A N 1.273 124.052 122.820 -0.070 0.000 1.865 233 A HA -0.194 4.126 4.320 0.000 0.000 0.217 233 A C 2.324 179.814 177.584 -0.158 0.000 1.191 233 A CA 1.632 53.606 52.037 -0.105 0.000 0.623 233 A CB -1.035 17.909 19.000 -0.093 0.000 0.826 233 A HN 0.383 nan 8.150 nan 0.000 0.444 234 L N -0.712 120.416 121.223 -0.157 0.000 2.042 234 L HA -0.164 4.176 4.340 0.000 0.000 0.210 234 L C 2.859 179.730 176.870 0.002 0.000 1.076 234 L CA 1.194 55.913 54.840 -0.201 0.000 0.749 234 L CB -0.896 40.850 42.059 -0.520 0.000 0.893 234 L HN 0.521 nan 8.230 nan 0.000 0.432 235 G N -0.524 108.342 108.800 0.110 0.000 2.421 235 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 235 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 235 G C 1.775 176.702 174.900 0.045 0.000 1.171 235 G CA 0.836 46.051 45.100 0.192 0.000 0.775 235 G HN 0.471 nan 8.290 nan 0.000 0.543 236 A N -0.042 122.752 122.820 -0.043 0.000 1.883 236 A HA -0.107 4.213 4.320 0.000 0.000 0.217 236 A C 2.595 180.094 177.584 -0.142 0.000 1.186 236 A CA 1.858 53.842 52.037 -0.088 0.000 0.624 236 A CB -1.110 17.825 19.000 -0.107 0.000 0.822 236 A HN 0.421 nan 8.150 nan 0.000 0.444 237 C N -1.164 117.965 119.300 -0.285 0.000 2.429 237 C HA 0.040 4.500 4.460 0.000 0.000 0.277 237 C C 3.338 178.105 174.990 -0.371 0.000 1.262 237 C CA 0.815 59.514 59.018 -0.533 0.000 1.733 237 C CB -1.333 25.672 27.740 -1.226 0.000 2.010 237 C HN 0.701 nan 8.230 nan 0.000 0.483 238 A N 0.485 123.225 122.820 -0.133 0.000 1.877 238 A HA -0.199 4.121 4.320 0.000 0.000 0.216 238 A C 2.168 179.815 177.584 0.106 0.000 1.186 238 A CA 1.666 53.815 52.037 0.187 0.000 0.620 238 A CB -0.455 18.755 19.000 0.350 0.000 0.822 238 A HN 0.691 nan 8.150 nan 0.000 0.443 239 K N -0.441 119.987 120.400 0.046 0.000 2.002 239 K HA -0.068 4.252 4.320 0.000 0.000 0.209 239 K C 1.927 178.551 176.600 0.041 0.000 1.048 239 K CA 1.506 57.812 56.287 0.031 0.000 0.930 239 K CB -0.462 32.038 32.500 0.000 0.000 0.714 239 K HN 0.450 nan 8.250 nan 0.000 0.438 240 L N 0.653 121.893 121.223 0.029 0.000 2.083 240 L HA -0.195 4.146 4.340 0.000 0.000 0.209 240 L C 2.619 179.613 176.870 0.208 0.000 1.083 240 L CA 1.115 56.012 54.840 0.095 0.000 0.752 240 L CB -0.581 41.511 42.059 0.055 0.000 0.899 240 L HN 0.227 nan 8.230 nan 0.000 0.433 241 A N -0.436 122.474 122.820 0.150 0.000 1.902 241 A HA -0.217 4.103 4.320 0.000 0.000 0.217 241 A C 2.356 180.068 177.584 0.214 0.000 1.181 241 A CA 2.322 54.488 52.037 0.213 0.000 0.623 241 A CB -0.968 18.181 19.000 0.248 0.000 0.818 241 A HN 0.386 nan 8.150 nan 0.000 0.443 242 T N 0.342 114.986 114.554 0.150 0.000 2.597 242 T HA -0.238 4.112 4.350 0.000 0.000 0.267 242 T C 1.907 176.653 174.700 0.077 0.000 1.053 242 T CA 2.019 64.180 62.100 0.102 0.000 1.165 242 T CB -0.327 68.579 68.868 0.063 0.000 0.863 242 T HN 0.600 nan 8.240 nan 0.000 0.427 243 K N 0.033 120.461 120.400 0.046 0.000 2.020 243 K HA -0.157 4.163 4.320 0.000 0.000 0.212 243 K C 2.173 178.715 176.600 -0.097 0.000 1.050 243 K CA 1.873 58.123 56.287 -0.062 0.000 0.929 243 K CB -0.451 31.954 32.500 -0.158 0.000 0.714 243 K HN 0.435 nan 8.250 nan 0.000 0.443 244 Y N 1.028 121.343 120.300 0.024 0.000 2.333 244 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 244 Y C 1.535 177.455 175.900 0.033 0.000 1.144 244 Y CA 0.449 58.566 58.100 0.028 0.000 1.228 244 Y CB -0.332 38.148 38.460 0.033 0.000 0.985 244 Y HN 0.081 nan 8.280 nan 0.000 0.542 245 A N 0.000 122.923 122.820 0.171 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 52.105 52.037 0.113 0.000 0.836 245 A CB 0.000 19.062 19.000 0.104 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486