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 1tm7_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 0.908 120.676 119.800 -0.053 0.000 2.259 2 Q HA 0.677 5.017 4.340 0.000 0.000 0.246 2 Q C -0.566 175.396 176.000 -0.063 0.000 0.920 2 Q CA -0.163 55.598 55.803 -0.069 0.000 0.895 2 Q CB 0.877 29.585 28.738 -0.049 0.000 1.220 2 Q HN 0.729 nan 8.270 nan 0.000 0.439 3 S N 1.820 117.470 115.700 -0.083 0.000 2.501 3 S HA 0.470 4.941 4.470 0.000 0.000 0.301 3 S C -1.074 173.504 174.600 -0.037 0.000 1.096 3 S CA -0.764 57.402 58.200 -0.056 0.000 1.063 3 S CB 1.827 64.984 63.200 -0.072 0.000 1.042 3 S HN 0.505 nan 8.310 nan 0.000 0.494 4 V N 4.420 124.332 119.914 -0.004 0.000 2.333 4 V HA 0.310 4.430 4.120 0.000 0.000 0.274 4 V C -2.236 173.875 176.094 0.028 0.000 1.028 4 V CA -1.877 60.431 62.300 0.014 0.000 0.851 4 V CB 0.528 32.372 31.823 0.034 0.000 1.000 4 V HN 0.664 nan 8.190 nan 0.000 0.456 5 P HA 0.021 nan 4.420 nan 0.000 0.267 5 P C 0.553 177.873 177.300 0.033 0.000 1.200 5 P CA -0.088 63.027 63.100 0.026 0.000 0.772 5 P CB 0.296 31.980 31.700 -0.026 0.000 0.855 6 Y N 1.131 121.468 120.300 0.062 0.000 2.256 6 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 6 Y C 2.100 178.038 175.900 0.063 0.000 1.155 6 Y CA 1.732 59.863 58.100 0.051 0.000 1.203 6 Y CB -1.577 36.908 38.460 0.042 0.000 0.980 6 Y HN 0.365 nan 8.280 nan 0.000 0.530 7 G N 0.701 109.058 108.800 -0.738 0.000 2.422 7 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 7 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 7 G C 1.583 176.453 174.900 -0.051 0.000 1.140 7 G CA 1.215 46.007 45.100 -0.513 0.000 0.775 7 G HN 0.411 nan 8.290 nan 0.000 0.545 8 V N 1.158 121.093 119.914 0.034 0.000 2.343 8 V HA -0.171 3.949 4.120 0.000 0.000 0.247 8 V C 3.071 179.176 176.094 0.019 0.000 1.051 8 V CA 2.216 64.554 62.300 0.063 0.000 1.036 8 V CB -0.457 31.388 31.823 0.036 0.000 0.654 8 V HN 0.357 nan 8.190 nan 0.000 0.451 9 S N -0.828 114.886 115.700 0.022 0.000 2.383 9 S HA -0.253 4.217 4.470 0.000 0.000 0.227 9 S C 1.973 176.587 174.600 0.023 0.000 1.026 9 S CA 1.526 59.739 58.200 0.021 0.000 0.981 9 S CB -0.290 62.941 63.200 0.052 0.000 0.818 9 S HN 0.675 nan 8.310 nan 0.000 0.472 10 Q N 1.029 120.855 119.800 0.043 0.000 2.124 10 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 10 Q C 1.912 177.916 176.000 0.007 0.000 0.977 10 Q CA 1.353 57.185 55.803 0.049 0.000 0.850 10 Q CB -0.264 28.530 28.738 0.094 0.000 0.901 10 Q HN 0.799 nan 8.270 nan 0.000 0.429 11 I N -2.943 117.622 120.570 -0.008 0.000 3.684 11 I HA 0.112 4.282 4.170 0.000 0.000 0.304 11 I C -0.221 175.880 176.117 -0.027 0.000 1.278 11 I CA 0.224 61.517 61.300 -0.010 0.000 1.272 11 I CB 0.095 38.103 38.000 0.014 0.000 1.029 11 I HN 0.049 nan 8.210 nan 0.000 0.458 12 K N 0.194 120.570 120.400 -0.040 0.000 3.291 12 K HA -0.208 4.112 4.320 0.000 0.000 0.290 12 K C 1.232 177.764 176.600 -0.112 0.000 1.235 12 K CA 0.461 56.707 56.287 -0.068 0.000 0.848 12 K CB -1.965 30.492 32.500 -0.071 0.000 1.295 12 K HN 0.609 nan 8.250 nan 0.000 0.497 13 A N 0.551 123.286 122.820 -0.142 0.000 1.933 13 A HA -0.089 4.231 4.320 0.000 0.000 0.218 13 A C -0.607 176.624 177.584 -0.589 0.000 1.175 13 A CA 1.440 53.296 52.037 -0.302 0.000 0.628 13 A CB -0.695 18.158 19.000 -0.245 0.000 0.814 13 A HN 0.269 nan 8.150 nan 0.000 0.444 14 P HA -0.122 nan 4.420 nan 0.000 0.219 14 P C 1.645 178.848 177.300 -0.161 0.000 1.146 14 P CA 1.658 64.584 63.100 -0.290 0.000 0.808 14 P CB -0.052 31.598 31.700 -0.083 0.000 0.779 15 A N -0.567 122.176 122.820 -0.128 0.000 1.933 15 A HA -0.163 4.157 4.320 0.000 0.000 0.218 15 A C 2.098 179.665 177.584 -0.029 0.000 1.175 15 A CA 1.296 53.299 52.037 -0.058 0.000 0.628 15 A CB -1.488 17.482 19.000 -0.050 0.000 0.814 15 A HN 0.079 nan 8.150 nan 0.000 0.444 16 L N -0.739 120.448 121.223 -0.060 0.000 2.056 16 L HA -0.162 4.178 4.340 0.000 0.000 0.207 16 L C 2.354 179.309 176.870 0.141 0.000 1.078 16 L CA 2.112 56.983 54.840 0.052 0.000 0.749 16 L CB -1.731 40.358 42.059 0.049 0.000 0.901 16 L HN 0.609 nan 8.230 nan 0.000 0.433 17 H N -0.678 118.408 119.070 0.026 0.000 2.352 17 H HA -0.139 4.417 4.556 0.000 0.000 0.299 17 H C 2.413 177.722 175.328 -0.032 0.000 1.097 17 H CA 1.387 57.431 56.048 -0.005 0.000 1.311 17 H CB 0.192 29.948 29.762 -0.009 0.000 1.377 17 H HN 0.417 nan 8.280 nan 0.000 0.504 18 S N 0.804 116.562 115.700 0.096 0.000 2.428 18 S HA -0.158 4.312 4.470 0.000 0.000 0.230 18 S C 1.856 176.453 174.600 -0.005 0.000 1.014 18 S CA 0.818 59.037 58.200 0.031 0.000 0.957 18 S CB -0.090 63.122 63.200 0.020 0.000 0.784 18 S HN 0.463 nan 8.310 nan 0.000 0.499 19 Q N 0.776 120.583 119.800 0.011 0.000 2.369 19 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 19 Q C 1.331 177.194 176.000 -0.229 0.000 0.963 19 Q CA 0.539 56.331 55.803 -0.018 0.000 0.894 19 Q CB -0.208 28.609 28.738 0.132 0.000 0.965 19 Q HN 0.848 nan 8.270 nan 0.000 0.475 20 G N -0.476 108.181 108.800 -0.239 0.000 2.138 20 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 20 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 20 G C -0.734 173.836 174.900 -0.551 0.000 0.998 20 G CA -0.558 44.299 45.100 -0.406 0.000 0.668 20 G HN 0.205 nan 8.290 nan 0.000 0.516 21 Y N 0.635 120.938 120.300 0.004 0.000 2.341 21 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 21 Y C 1.130 177.068 175.900 0.062 0.000 0.965 21 Y CA -0.226 57.872 58.100 -0.003 0.000 1.108 21 Y CB 2.336 40.770 38.460 -0.043 0.000 1.180 21 Y HN 0.302 nan 8.280 nan 0.000 0.458 22 T N -2.076 112.575 114.554 0.161 0.000 3.328 22 T HA 0.386 4.737 4.350 0.000 0.000 0.305 22 T C 1.027 175.764 174.700 0.062 0.000 0.939 22 T CA 0.034 62.177 62.100 0.071 0.000 0.950 22 T CB -0.043 68.778 68.868 -0.079 0.000 1.182 22 T HN 1.098 nan 8.240 nan 0.000 0.545 23 G N 1.369 110.224 108.800 0.092 0.000 2.132 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.234 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.234 23 G C 0.158 175.089 174.900 0.052 0.000 0.989 23 G CA 0.070 45.209 45.100 0.065 0.000 0.676 23 G HN 0.902 nan 8.290 nan 0.000 0.522 24 S N 0.597 116.327 115.700 0.050 0.000 2.552 24 S HA 0.347 4.817 4.470 0.000 0.000 0.289 24 S C 1.515 176.141 174.600 0.043 0.000 1.304 24 S CA 0.946 59.168 58.200 0.036 0.000 1.063 24 S CB 0.056 63.273 63.200 0.028 0.000 0.848 24 S HN 0.831 nan 8.310 nan 0.000 0.499 25 N N 0.744 119.471 118.700 0.044 0.000 2.828 25 N HA -0.152 4.588 4.740 0.000 0.000 0.248 25 N C -0.700 174.849 175.510 0.065 0.000 1.044 25 N CA 0.936 54.017 53.050 0.053 0.000 0.851 25 N CB -1.632 36.879 38.487 0.040 0.000 1.136 25 N HN 0.338 nan 8.380 nan 0.000 0.572 26 V N 1.263 121.220 119.914 0.071 0.000 2.439 26 V HA 0.224 4.344 4.120 0.000 0.000 0.282 26 V C 0.708 176.875 176.094 0.123 0.000 1.039 26 V CA -0.517 61.830 62.300 0.079 0.000 0.913 26 V CB 1.926 33.788 31.823 0.066 0.000 0.983 26 V HN -0.024 nan 8.190 nan 0.000 0.460 27 K N 3.774 124.251 120.400 0.130 0.000 2.234 27 K HA 0.600 4.920 4.320 0.000 0.000 0.277 27 K C -1.113 175.593 176.600 0.176 0.000 1.038 27 K CA -0.416 55.998 56.287 0.212 0.000 0.888 27 K CB 1.710 34.250 32.500 0.066 0.000 1.091 27 K HN 0.452 nan 8.250 nan 0.000 0.467 28 V N 2.559 122.635 119.914 0.270 0.000 2.378 28 V HA 0.357 4.478 4.120 0.000 0.000 0.288 28 V C -0.238 176.024 176.094 0.280 0.000 1.016 28 V CA -1.025 61.397 62.300 0.202 0.000 0.840 28 V CB 1.461 33.370 31.823 0.142 0.000 0.994 28 V HN 0.855 nan 8.190 nan 0.000 0.431 29 A N 4.874 127.826 122.820 0.219 0.000 2.276 29 A HA 0.673 4.993 4.320 0.000 0.000 0.300 29 A C -0.287 177.394 177.584 0.161 0.000 1.235 29 A CA -0.350 51.832 52.037 0.241 0.000 0.867 29 A CB 0.731 19.872 19.000 0.234 0.000 1.137 29 A HN 0.687 nan 8.150 nan 0.000 0.527 30 V N 5.467 125.465 119.914 0.140 0.000 2.320 30 V HA 0.155 4.275 4.120 0.000 0.000 0.265 30 V C 0.086 176.226 176.094 0.077 0.000 1.048 30 V CA 0.063 62.418 62.300 0.092 0.000 0.865 30 V CB 0.295 32.157 31.823 0.066 0.000 1.043 30 V HN 0.720 nan 8.190 nan 0.000 0.474 31 I N 5.492 126.111 120.570 0.081 0.000 2.281 31 I HA 0.404 4.575 4.170 0.000 0.000 0.293 31 I C 0.220 176.380 176.117 0.072 0.000 1.085 31 I CA 0.546 61.885 61.300 0.065 0.000 1.257 31 I CB 0.365 38.410 38.000 0.076 0.000 1.430 31 I HN 0.670 nan 8.210 nan 0.000 0.489 32 D N 2.589 123.024 120.400 0.059 0.000 3.734 32 D HA 0.050 4.690 4.640 0.000 0.000 0.350 32 D C 0.322 176.662 176.300 0.068 0.000 1.511 32 D CA -0.125 53.933 54.000 0.097 0.000 0.956 32 D CB 1.141 42.029 40.800 0.147 0.000 1.470 32 D HN 0.285 nan 8.370 nan 0.000 0.598 33 S N 0.034 115.794 115.700 0.099 0.000 2.710 33 S HA 0.507 4.977 4.470 0.000 0.000 0.224 33 S C 0.859 175.472 174.600 0.021 0.000 0.948 33 S CA 0.991 59.227 58.200 0.060 0.000 0.949 33 S CB -0.199 63.055 63.200 0.090 0.000 0.778 33 S HN 0.975 nan 8.310 nan 0.000 0.498 34 G N 0.496 109.295 108.800 -0.002 0.000 2.603 34 G HA2 0.035 3.996 3.960 0.000 0.000 0.686 34 G HA3 0.035 3.996 3.960 0.000 0.000 0.686 34 G C -1.172 173.736 174.900 0.014 0.000 1.286 34 G CA -0.629 44.451 45.100 -0.033 0.000 0.871 34 G HN 0.559 nan 8.290 nan 0.000 0.568 35 I N 0.160 120.750 120.570 0.032 0.000 2.569 35 I HA 0.281 4.451 4.170 0.000 0.000 0.290 35 I C -0.889 175.280 176.117 0.087 0.000 1.088 35 I CA -0.814 60.519 61.300 0.055 0.000 1.047 35 I CB 2.172 40.208 38.000 0.061 0.000 1.237 35 I HN 0.550 nan 8.210 nan 0.000 0.421 36 D N 3.956 124.391 120.400 0.057 0.000 2.367 36 D HA 0.020 4.660 4.640 0.000 0.000 0.255 36 D C 1.309 177.649 176.300 0.065 0.000 1.300 36 D CA 0.174 54.214 54.000 0.067 0.000 0.959 36 D CB 0.874 41.708 40.800 0.057 0.000 1.064 36 D HN 0.582 nan 8.370 nan 0.000 0.509 37 S N 1.503 117.245 115.700 0.070 0.000 2.507 37 S HA -0.107 4.363 4.470 0.000 0.000 0.235 37 S C 1.647 176.233 174.600 -0.024 0.000 0.988 37 S CA 0.302 58.497 58.200 -0.007 0.000 0.944 37 S CB 0.050 63.175 63.200 -0.124 0.000 0.762 37 S HN 0.242 nan 8.310 nan 0.000 0.526 38 S N 0.660 116.359 115.700 -0.002 0.000 2.603 38 S HA 0.082 4.552 4.470 0.000 0.000 0.220 38 S C 0.563 175.151 174.600 -0.020 0.000 0.967 38 S CA -0.263 57.923 58.200 -0.023 0.000 0.920 38 S CB -0.442 62.739 63.200 -0.031 0.000 0.773 38 S HN 0.678 nan 8.310 nan 0.000 0.529 39 H N 3.357 122.384 119.070 -0.072 0.000 2.886 39 H HA 0.087 4.643 4.556 0.000 0.000 0.329 39 H C -1.836 173.450 175.328 -0.069 0.000 1.044 39 H CA -1.306 54.687 56.048 -0.091 0.000 1.456 39 H CB 1.325 31.014 29.762 -0.121 0.000 1.464 39 H HN 0.058 nan 8.280 nan 0.000 0.573 40 P HA -0.062 nan 4.420 nan 0.000 0.233 40 P C 0.521 177.921 177.300 0.167 0.000 1.167 40 P CA 0.741 63.877 63.100 0.059 0.000 0.770 40 P CB 0.499 32.194 31.700 -0.007 0.000 0.837 41 D N -0.633 120.011 120.400 0.407 0.000 2.388 41 D HA 0.218 4.858 4.640 0.000 0.000 0.221 41 D C 0.050 176.367 176.300 0.028 0.000 1.133 41 D CA 0.080 54.200 54.000 0.200 0.000 0.831 41 D CB -0.162 40.801 40.800 0.272 0.000 0.962 41 D HN 0.121 nan 8.370 nan 0.000 0.502 42 L N 0.323 121.563 121.223 0.028 0.000 2.388 42 L HA 0.474 4.814 4.340 0.000 0.000 0.264 42 L C -0.287 176.559 176.870 -0.039 0.000 0.998 42 L CA -0.983 53.828 54.840 -0.048 0.000 0.817 42 L CB 2.646 44.654 42.059 -0.084 0.000 1.338 42 L HN -0.327 nan 8.230 nan 0.000 0.414 43 K N 2.173 122.535 120.400 -0.065 0.000 2.483 43 K HA 0.549 4.869 4.320 0.000 0.000 0.256 43 K C -1.534 174.996 176.600 -0.117 0.000 0.961 43 K CA -0.501 55.735 56.287 -0.085 0.000 0.873 43 K CB 1.771 34.224 32.500 -0.079 0.000 1.107 43 K HN 0.360 nan 8.250 nan 0.000 0.432 44 V N 4.079 123.907 119.914 -0.144 0.000 2.406 44 V HA 0.231 4.352 4.120 0.000 0.000 0.272 44 V C 0.972 176.907 176.094 -0.265 0.000 1.043 44 V CA -0.129 62.065 62.300 -0.178 0.000 0.915 44 V CB 1.067 32.815 31.823 -0.125 0.000 0.988 44 V HN 0.992 nan 8.190 nan 0.000 0.466 45 A N 3.782 126.375 122.820 -0.378 0.000 2.081 45 A HA 0.636 4.956 4.320 0.000 0.000 0.214 45 A C 1.081 178.467 177.584 -0.330 0.000 1.158 45 A CA 1.022 52.807 52.037 -0.419 0.000 0.724 45 A CB -0.020 18.616 19.000 -0.607 0.000 0.826 45 A HN 1.243 nan 8.150 nan 0.000 0.463 46 G N -3.747 104.892 108.800 -0.268 0.000 2.321 46 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 46 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 46 G C -0.343 174.868 174.900 0.518 0.000 1.287 46 G CA 0.069 45.328 45.100 0.264 0.000 0.846 46 G HN 1.631 nan 8.290 nan 0.000 0.508 47 G N -2.019 107.087 108.800 0.510 0.000 2.359 47 G HA2 0.745 4.705 3.960 0.000 0.000 0.293 47 G HA3 0.745 4.705 3.960 0.000 0.000 0.293 47 G C -0.954 173.665 174.900 -0.468 0.000 1.300 47 G CA 0.950 46.003 45.100 -0.079 0.000 0.888 47 G HN 2.492 nan 8.290 nan 0.000 0.541 48 A N -1.152 121.162 122.820 -0.844 0.000 2.605 48 A HA 0.931 5.251 4.320 0.000 0.000 0.294 48 A C -0.522 176.693 177.584 -0.615 0.000 1.062 48 A CA 0.511 52.102 52.037 -0.744 0.000 0.682 48 A CB 1.370 19.710 19.000 -1.099 0.000 1.278 48 A HN 2.158 nan 8.150 nan 0.000 0.410 49 S N 1.033 116.468 115.700 -0.441 0.000 2.454 49 S HA 0.577 5.048 4.470 0.000 0.000 0.306 49 S C 0.379 174.800 174.600 -0.299 0.000 1.100 49 S CA -0.609 57.377 58.200 -0.356 0.000 1.087 49 S CB 0.462 63.471 63.200 -0.319 0.000 1.019 49 S HN 0.538 nan 8.310 nan 0.000 0.480 50 M N 3.993 123.426 119.600 -0.279 0.000 2.383 50 M HA 0.263 4.743 4.480 0.000 0.000 0.247 50 M C -0.279 175.689 176.300 -0.554 0.000 1.117 50 M CA 0.166 55.301 55.300 -0.275 0.000 0.995 50 M CB -0.184 32.347 32.600 -0.116 0.000 1.480 50 M HN 0.317 nan 8.290 nan 0.000 0.485 51 V N 3.088 122.656 119.914 -0.577 0.000 2.368 51 V HA 0.137 4.257 4.120 0.000 0.000 0.266 51 V C -1.421 174.262 176.094 -0.684 0.000 1.045 51 V CA -0.844 60.914 62.300 -0.905 0.000 0.899 51 V CB 0.929 32.432 31.823 -0.533 0.000 1.006 51 V HN 0.134 nan 8.190 nan 0.000 0.470 52 P HA -0.146 nan 4.420 nan 0.000 0.216 52 P C 1.491 178.644 177.300 -0.245 0.000 1.153 52 P CA 1.539 64.411 63.100 -0.380 0.000 0.858 52 P CB 0.191 31.734 31.700 -0.261 0.000 0.789 53 S N -2.264 113.297 115.700 -0.230 0.000 2.605 53 S HA 0.119 4.589 4.470 0.000 0.000 0.217 53 S C 0.500 175.024 174.600 -0.126 0.000 0.958 53 S CA -0.118 58.004 58.200 -0.131 0.000 0.919 53 S CB -0.542 62.618 63.200 -0.067 0.000 0.780 53 S HN 0.104 nan 8.310 nan 0.000 0.507 54 E N 1.682 121.777 120.200 -0.176 0.000 2.914 54 E HA 0.153 4.503 4.350 0.000 0.000 0.246 54 E C -0.012 176.483 176.600 -0.176 0.000 1.146 54 E CA -0.105 56.208 56.400 -0.145 0.000 0.803 54 E CB 1.171 30.793 29.700 -0.130 0.000 1.409 54 E HN 0.524 nan 8.360 nan 0.000 0.392 55 T N -1.140 113.324 114.554 -0.150 0.000 3.113 55 T HA -0.012 4.339 4.350 0.000 0.000 0.256 55 T C 0.743 175.335 174.700 -0.180 0.000 1.131 55 T CA -0.042 61.960 62.100 -0.164 0.000 1.074 55 T CB -0.003 68.792 68.868 -0.121 0.000 0.944 55 T HN 0.025 nan 8.240 nan 0.000 0.516 56 N N 2.734 121.334 118.700 -0.166 0.000 2.485 56 N HA 0.283 5.023 4.740 0.000 0.000 0.243 56 N C -1.902 173.423 175.510 -0.308 0.000 0.987 56 N CA -2.598 50.337 53.050 -0.191 0.000 0.940 56 N CB 2.027 40.470 38.487 -0.074 0.000 1.122 56 N HN 0.026 nan 8.380 nan 0.000 0.509 57 P HA 0.005 nan 4.420 nan 0.000 0.233 57 P C 0.236 177.216 177.300 -0.534 0.000 1.167 57 P CA 0.691 63.410 63.100 -0.634 0.000 0.770 57 P CB -0.002 31.163 31.700 -0.891 0.000 0.837 58 F N -0.294 119.619 119.950 -0.062 0.000 2.693 58 F HA 0.317 4.844 4.527 0.000 0.000 0.303 58 F C 1.244 177.023 175.800 -0.036 0.000 1.097 58 F CA -0.490 57.482 58.000 -0.048 0.000 1.330 58 F CB -0.422 38.551 39.000 -0.045 0.000 1.067 58 F HN -0.050 nan 8.300 nan 0.000 0.565 59 Q N 1.290 121.122 119.800 0.053 0.000 2.341 59 Q HA 0.246 4.586 4.340 0.000 0.000 0.268 59 Q C -1.473 174.530 176.000 0.005 0.000 1.013 59 Q CA -0.581 55.241 55.803 0.031 0.000 0.798 59 Q CB 1.236 29.980 28.738 0.010 0.000 1.253 59 Q HN 0.031 nan 8.270 nan 0.000 0.457 60 D N 3.262 123.676 120.400 0.024 0.000 2.460 60 D HA 0.185 4.825 4.640 0.000 0.000 0.232 60 D C -0.224 176.095 176.300 0.032 0.000 1.079 60 D CA -0.344 53.671 54.000 0.026 0.000 0.864 60 D CB 0.781 41.605 40.800 0.041 0.000 1.048 60 D HN 0.548 nan 8.370 nan 0.000 0.523 61 N N 3.040 121.754 118.700 0.023 0.000 2.398 61 N HA -0.071 4.669 4.740 0.000 0.000 0.188 61 N C 0.886 176.419 175.510 0.040 0.000 1.122 61 N CA 0.056 53.121 53.050 0.025 0.000 0.866 61 N CB 0.327 38.821 38.487 0.011 0.000 0.970 61 N HN 0.515 nan 8.380 nan 0.000 0.462 62 N N 0.583 119.318 118.700 0.058 0.000 2.571 62 N HA -0.098 4.642 4.740 0.000 0.000 0.195 62 N C 0.767 176.351 175.510 0.123 0.000 1.040 62 N CA 1.625 54.722 53.050 0.078 0.000 0.890 62 N CB 0.503 39.037 38.487 0.079 0.000 1.233 62 N HN 0.110 nan 8.380 nan 0.000 0.435 63 S N -1.642 114.142 115.700 0.141 0.000 1.613 63 S HA -0.185 4.285 4.470 0.000 0.000 0.248 63 S C 1.201 175.932 174.600 0.219 0.000 0.964 63 S CA 0.767 59.067 58.200 0.165 0.000 1.207 63 S CB -2.263 61.065 63.200 0.213 0.000 1.440 63 S HN 0.577 nan 8.310 nan 0.000 0.529 64 H N 2.007 121.176 119.070 0.165 0.000 2.321 64 H HA 0.042 4.598 4.556 0.000 0.000 0.300 64 H C 2.259 177.663 175.328 0.126 0.000 1.087 64 H CA 2.470 58.630 56.048 0.186 0.000 1.319 64 H CB -0.917 28.917 29.762 0.120 0.000 1.379 64 H HN 0.657 nan 8.280 nan 0.000 0.501 65 G N -0.525 108.395 108.800 0.199 0.000 2.422 65 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 65 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 65 G C 1.777 176.683 174.900 0.011 0.000 1.146 65 G CA 1.230 46.389 45.100 0.098 0.000 0.769 65 G HN 0.422 nan 8.290 nan 0.000 0.547 66 T N -0.414 114.147 114.554 0.011 0.000 2.777 66 T HA -0.091 4.259 4.350 0.000 0.000 0.266 66 T C 2.019 176.645 174.700 -0.124 0.000 1.040 66 T CA 1.150 63.218 62.100 -0.053 0.000 1.141 66 T CB -0.334 68.512 68.868 -0.036 0.000 0.868 66 T HN 0.384 nan 8.240 nan 0.000 0.444 67 H N 0.748 119.693 119.070 -0.208 0.000 2.321 67 H HA -0.020 4.536 4.556 0.000 0.000 0.300 67 H C 2.288 177.478 175.328 -0.229 0.000 1.087 67 H CA 1.417 57.293 56.048 -0.287 0.000 1.319 67 H CB -0.380 29.120 29.762 -0.436 0.000 1.379 67 H HN 0.140 nan 8.280 nan 0.000 0.501 68 V N 1.400 121.266 119.914 -0.080 0.000 2.332 68 V HA -0.288 3.833 4.120 0.000 0.000 0.248 68 V C 3.052 179.078 176.094 -0.113 0.000 1.055 68 V CA 1.678 63.920 62.300 -0.097 0.000 1.038 68 V CB -1.230 30.523 31.823 -0.116 0.000 0.651 68 V HN 0.572 nan 8.190 nan 0.000 0.450 69 A N 0.449 123.208 122.820 -0.102 0.000 1.908 69 A HA -0.128 4.192 4.320 0.000 0.000 0.218 69 A C 2.414 179.909 177.584 -0.147 0.000 1.181 69 A CA 2.003 53.983 52.037 -0.095 0.000 0.627 69 A CB -1.207 17.750 19.000 -0.072 0.000 0.818 69 A HN 0.551 nan 8.150 nan 0.000 0.445 70 G N -1.468 107.199 108.800 -0.223 0.000 2.432 70 G HA2 -0.104 3.856 3.960 0.000 0.000 0.219 70 G HA3 -0.104 3.856 3.960 0.000 0.000 0.219 70 G C 1.513 176.270 174.900 -0.239 0.000 1.135 70 G CA 1.573 46.521 45.100 -0.253 0.000 0.767 70 G HN 0.439 nan 8.290 nan 0.000 0.550 71 T N 0.768 115.157 114.554 -0.274 0.000 2.857 71 T HA -0.070 4.280 4.350 0.000 0.000 0.266 71 T C 2.600 177.158 174.700 -0.236 0.000 1.048 71 T CA 1.081 62.996 62.100 -0.309 0.000 1.139 71 T CB -0.140 68.501 68.868 -0.378 0.000 0.874 71 T HN 0.079 nan 8.240 nan 0.000 0.455 72 V N 1.036 120.855 119.914 -0.159 0.000 2.295 72 V HA -0.011 4.109 4.120 0.000 0.000 0.246 72 V C 2.009 178.063 176.094 -0.067 0.000 1.049 72 V CA 1.778 64.026 62.300 -0.088 0.000 1.024 72 V CB -0.575 31.223 31.823 -0.041 0.000 0.648 72 V HN 0.562 nan 8.190 nan 0.000 0.447 73 A N -1.465 121.306 122.820 -0.082 0.000 2.504 73 A HA 0.701 5.021 4.320 0.000 0.000 0.263 73 A C 0.576 178.111 177.584 -0.082 0.000 0.885 73 A CA 0.329 52.328 52.037 -0.063 0.000 1.086 73 A CB -0.247 18.728 19.000 -0.042 0.000 1.203 73 A HN 0.527 nan 8.150 nan 0.000 0.496 74 A N 0.534 123.293 122.820 -0.103 0.000 2.561 74 A HA 0.458 4.778 4.320 0.000 0.000 0.234 74 A C 0.425 177.968 177.584 -0.068 0.000 1.055 74 A CA 0.285 52.265 52.037 -0.095 0.000 0.756 74 A CB -0.190 18.753 19.000 -0.096 0.000 0.986 74 A HN 0.634 nan 8.150 nan 0.000 0.505 75 L N 1.616 122.809 121.223 -0.050 0.000 2.461 75 L HA 0.071 4.412 4.340 0.000 0.000 0.272 75 L C 0.827 177.664 176.870 -0.055 0.000 1.197 75 L CA -0.352 54.458 54.840 -0.050 0.000 0.836 75 L CB 0.223 42.264 42.059 -0.030 0.000 1.105 75 L HN 0.814 nan 8.230 nan 0.000 0.477 76 N N 2.601 121.255 118.700 -0.077 0.000 2.415 76 N HA 0.192 4.932 4.740 0.000 0.000 0.246 76 N C -0.908 174.567 175.510 -0.059 0.000 1.078 76 N CA -0.182 52.817 53.050 -0.085 0.000 0.942 76 N CB -0.020 38.388 38.487 -0.132 0.000 1.140 76 N HN 0.732 nan 8.380 nan 0.000 0.501 77 N N -0.339 118.335 118.700 -0.043 0.000 3.575 77 N HA 0.169 4.909 4.740 0.000 0.000 0.343 77 N C -0.718 174.776 175.510 -0.027 0.000 1.574 77 N CA -0.492 52.540 53.050 -0.030 0.000 0.832 77 N CB -0.219 38.257 38.487 -0.018 0.000 2.151 77 N HN 0.084 nan 8.380 nan 0.000 0.552 78 S N -1.165 114.523 115.700 -0.020 0.000 2.583 78 S HA 0.449 4.919 4.470 0.000 0.000 0.239 78 S C 0.458 175.044 174.600 -0.023 0.000 0.966 78 S CA -0.607 57.580 58.200 -0.022 0.000 0.973 78 S CB -1.483 61.706 63.200 -0.018 0.000 0.794 78 S HN 0.623 nan 8.310 nan 0.000 0.463 79 I N -4.166 116.393 120.570 -0.018 0.000 2.934 79 I HA 0.877 5.047 4.170 0.000 0.000 0.306 79 I C 0.665 176.747 176.117 -0.057 0.000 1.110 79 I CA -0.495 60.794 61.300 -0.018 0.000 1.019 79 I CB 1.345 39.371 38.000 0.044 0.000 1.227 79 I HN 0.287 nan 8.210 nan 0.000 0.434 80 G N 2.761 111.443 108.800 -0.197 0.000 2.574 80 G HA2 -0.152 3.808 3.960 0.000 0.000 0.286 80 G HA3 -0.152 3.808 3.960 0.000 0.000 0.286 80 G C 0.007 174.702 174.900 -0.342 0.000 1.212 80 G CA 0.749 45.552 45.100 -0.494 0.000 0.979 80 G HN 1.776 nan 8.290 nan 0.000 0.557 81 V N -2.205 117.609 119.914 -0.166 0.000 3.284 81 V HA 0.915 5.035 4.120 0.000 0.000 0.309 81 V C 0.089 176.150 176.094 -0.056 0.000 1.190 81 V CA -0.306 61.932 62.300 -0.103 0.000 1.038 81 V CB 1.647 33.426 31.823 -0.074 0.000 1.198 81 V HN 1.710 nan 8.190 nan 0.000 0.465 82 L N 1.173 122.368 121.223 -0.048 0.000 2.385 82 L HA 0.909 5.250 4.340 0.000 0.000 0.273 82 L C 0.370 177.219 176.870 -0.035 0.000 0.990 82 L CA 0.244 55.063 54.840 -0.036 0.000 0.821 82 L CB 1.170 43.226 42.059 -0.006 0.000 1.279 82 L HN 1.094 nan 8.230 nan 0.000 0.412 83 G N 2.915 111.685 108.800 -0.050 0.000 2.572 83 G HA2 0.401 4.361 3.960 0.000 0.000 0.261 83 G HA3 0.401 4.361 3.960 0.000 0.000 0.261 83 G C 0.772 175.686 174.900 0.022 0.000 1.197 83 G CA -0.198 44.868 45.100 -0.056 0.000 0.870 83 G HN 0.596 nan 8.290 nan 0.000 0.548 84 V N 1.062 120.978 119.914 0.003 0.000 2.332 84 V HA -0.028 4.092 4.120 0.000 0.000 0.248 84 V C 2.012 178.220 176.094 0.190 0.000 1.055 84 V CA 2.325 64.677 62.300 0.087 0.000 1.038 84 V CB -0.533 31.299 31.823 0.015 0.000 0.651 84 V HN 0.862 nan 8.190 nan 0.000 0.450 85 A N 0.161 123.030 122.820 0.082 0.000 3.105 85 A HA 0.532 4.852 4.320 0.000 0.000 0.336 85 A C -1.488 176.093 177.584 -0.004 0.000 1.042 85 A CA -0.942 51.135 52.037 0.067 0.000 0.851 85 A CB 0.430 19.464 19.000 0.057 0.000 1.068 85 A HN 0.324 nan 8.150 nan 0.000 0.477 86 P HA -0.043 nan 4.420 nan 0.000 0.230 86 P C 0.868 178.125 177.300 -0.073 0.000 1.158 86 P CA 1.027 64.072 63.100 -0.091 0.000 0.769 86 P CB 0.393 31.995 31.700 -0.163 0.000 0.807 87 S N -0.800 114.867 115.700 -0.056 0.000 2.577 87 S HA 0.329 4.799 4.470 0.000 0.000 0.219 87 S C 1.083 175.678 174.600 -0.008 0.000 0.962 87 S CA -0.357 57.822 58.200 -0.035 0.000 0.921 87 S CB -0.216 62.965 63.200 -0.031 0.000 0.789 87 S HN 0.202 nan 8.310 nan 0.000 0.497 88 A N 1.617 124.439 122.820 0.003 0.000 2.466 88 A HA 0.403 4.723 4.320 0.000 0.000 0.238 88 A C 0.418 178.016 177.584 0.024 0.000 1.074 88 A CA -0.058 51.998 52.037 0.031 0.000 0.774 88 A CB 0.163 19.189 19.000 0.043 0.000 1.015 88 A HN 0.254 nan 8.150 nan 0.000 0.498 89 S N 0.795 116.537 115.700 0.070 0.000 2.416 89 S HA 0.347 4.818 4.470 0.000 0.000 0.287 89 S C -0.355 174.280 174.600 0.059 0.000 1.139 89 S CA -0.227 58.004 58.200 0.052 0.000 1.058 89 S CB -0.014 63.304 63.200 0.196 0.000 0.967 89 S HN 0.571 nan 8.310 nan 0.000 0.495 90 L N 5.531 126.679 121.223 -0.126 0.000 2.275 90 L HA 0.520 4.860 4.340 0.000 0.000 0.288 90 L C -1.530 175.200 176.870 -0.234 0.000 1.046 90 L CA -0.269 54.535 54.840 -0.060 0.000 0.805 90 L CB 0.203 42.226 42.059 -0.061 0.000 1.193 90 L HN 0.509 nan 8.230 nan 0.000 0.426 91 Y N 3.895 124.266 120.300 0.118 0.000 2.341 91 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 91 Y C 0.367 176.315 175.900 0.080 0.000 0.965 91 Y CA -0.819 57.374 58.100 0.155 0.000 1.108 91 Y CB 1.807 40.426 38.460 0.264 0.000 1.180 91 Y HN 0.713 nan 8.280 nan 0.000 0.458 92 A N 3.581 126.496 122.820 0.158 0.000 2.343 92 A HA 0.566 4.886 4.320 0.000 0.000 0.305 92 A C -0.820 176.664 177.584 -0.165 0.000 1.308 92 A CA -0.469 51.581 52.037 0.022 0.000 0.949 92 A CB -0.365 18.661 19.000 0.044 0.000 1.148 92 A HN 0.548 nan 8.150 nan 0.000 0.545 93 V N 4.605 124.437 119.914 -0.137 0.000 2.257 93 V HA 0.197 4.318 4.120 0.000 0.000 0.269 93 V C 0.426 176.422 176.094 -0.163 0.000 1.040 93 V CA -0.535 61.616 62.300 -0.250 0.000 0.813 93 V CB 0.753 32.493 31.823 -0.138 0.000 1.065 93 V HN 0.862 nan 8.190 nan 0.000 0.457 94 K N 3.713 123.978 120.400 -0.226 0.000 2.316 94 K HA 0.362 4.682 4.320 0.000 0.000 0.289 94 K C 0.536 177.068 176.600 -0.114 0.000 1.070 94 K CA -0.100 56.095 56.287 -0.153 0.000 0.928 94 K CB 1.226 33.604 32.500 -0.203 0.000 1.039 94 K HN 0.584 nan 8.250 nan 0.000 0.480 95 V N 2.566 122.472 119.914 -0.014 0.000 3.398 95 V HA 0.309 4.429 4.120 0.000 0.000 0.298 95 V C -0.250 175.975 176.094 0.218 0.000 1.496 95 V CA -0.424 61.931 62.300 0.092 0.000 1.044 95 V CB -0.101 31.795 31.823 0.120 0.000 0.880 95 V HN 0.489 nan 8.190 nan 0.000 0.443 96 L N 1.532 122.830 121.223 0.126 0.000 2.346 96 L HA 0.906 5.246 4.340 0.000 0.000 0.274 96 L C 0.838 177.772 176.870 0.106 0.000 1.007 96 L CA -0.317 54.614 54.840 0.152 0.000 0.818 96 L CB 1.640 43.738 42.059 0.065 0.000 1.284 96 L HN 0.222 nan 8.230 nan 0.000 0.424 97 G N 0.404 109.297 108.800 0.155 0.000 2.563 97 G HA2 0.417 4.377 3.960 0.000 0.000 0.283 97 G HA3 0.417 4.377 3.960 0.000 0.000 0.283 97 G C 0.968 175.899 174.900 0.052 0.000 1.309 97 G CA 0.141 45.291 45.100 0.084 0.000 1.022 97 G HN 0.799 nan 8.290 nan 0.000 0.501 98 A N -0.041 122.799 122.820 0.034 0.000 1.958 98 A HA -0.165 4.156 4.320 0.000 0.000 0.221 98 A C 1.891 179.490 177.584 0.025 0.000 1.178 98 A CA 2.503 54.557 52.037 0.027 0.000 0.642 98 A CB -0.568 18.444 19.000 0.020 0.000 0.816 98 A HN 0.681 nan 8.150 nan 0.000 0.453 99 D N -2.230 118.187 120.400 0.028 0.000 2.349 99 D HA 0.278 4.918 4.640 0.000 0.000 0.224 99 D C 1.135 177.430 176.300 -0.007 0.000 1.029 99 D CA 0.976 54.984 54.000 0.012 0.000 0.879 99 D CB -0.684 40.126 40.800 0.016 0.000 0.906 99 D HN 0.914 nan 8.370 nan 0.000 0.528 100 G N -0.342 108.454 108.800 -0.007 0.000 2.157 100 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 100 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 100 G C 0.249 175.120 174.900 -0.049 0.000 0.979 100 G CA 0.443 45.511 45.100 -0.054 0.000 0.650 100 G HN 0.961 nan 8.290 nan 0.000 0.529 101 S N -1.013 114.689 115.700 0.003 0.000 2.600 101 S HA 0.950 5.420 4.470 0.000 0.000 0.300 101 S C -0.032 174.600 174.600 0.054 0.000 1.087 101 S CA 0.246 58.443 58.200 -0.005 0.000 0.965 101 S CB 2.824 66.009 63.200 -0.025 0.000 1.089 101 S HN 1.862 nan 8.310 nan 0.000 0.496 102 G N 0.547 109.325 108.800 -0.037 0.000 2.704 102 G HA2 0.534 4.495 3.960 0.000 0.000 0.293 102 G HA3 0.534 4.495 3.960 0.000 0.000 0.293 102 G C -1.567 173.046 174.900 -0.478 0.000 1.421 102 G CA -0.762 44.264 45.100 -0.123 0.000 0.870 102 G HN 0.595 nan 8.290 nan 0.000 0.492 103 Q N -0.147 118.927 119.800 -1.210 0.000 2.373 103 Q HA 0.176 4.516 4.340 0.000 0.000 0.255 103 Q C 0.660 176.452 176.000 -0.346 0.000 0.980 103 Q CA -0.392 54.895 55.803 -0.860 0.000 0.882 103 Q CB 0.984 28.916 28.738 -1.344 0.000 1.249 103 Q HN 0.619 nan 8.270 nan 0.000 0.438 104 Y N 0.852 120.983 120.300 -0.281 0.000 2.151 104 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 104 Y C 2.490 178.359 175.900 -0.051 0.000 1.166 104 Y CA 1.930 59.961 58.100 -0.116 0.000 1.163 104 Y CB -0.487 37.924 38.460 -0.081 0.000 0.974 104 Y HN 0.696 nan 8.280 nan 0.000 0.511 105 S N -1.352 114.398 115.700 0.084 0.000 2.399 105 S HA -0.191 4.279 4.470 0.000 0.000 0.231 105 S C 1.744 176.506 174.600 0.271 0.000 1.022 105 S CA 1.099 59.387 58.200 0.147 0.000 0.983 105 S CB -0.855 62.431 63.200 0.144 0.000 0.803 105 S HN 0.466 nan 8.310 nan 0.000 0.480 106 W N 1.337 122.663 121.300 0.043 0.000 2.381 106 W HA 0.199 4.859 4.660 0.000 0.000 0.301 106 W C 2.020 178.542 176.519 0.006 0.000 1.205 106 W CA -0.740 56.614 57.345 0.015 0.000 1.285 106 W CB -1.394 28.066 29.460 -0.000 0.000 1.133 106 W HN 0.302 nan 8.180 nan 0.000 0.521 107 I N 0.116 120.808 120.570 0.203 0.000 2.179 107 I HA -0.260 3.910 4.170 0.000 0.000 0.242 107 I C 2.373 178.550 176.117 0.099 0.000 1.088 107 I CA 1.344 62.702 61.300 0.096 0.000 1.357 107 I CB -1.104 36.884 38.000 -0.020 0.000 1.051 107 I HN -0.162 nan 8.210 nan 0.000 0.409 108 I N 0.428 121.061 120.570 0.106 0.000 2.179 108 I HA -0.325 3.845 4.170 0.000 0.000 0.242 108 I C 2.122 178.309 176.117 0.118 0.000 1.088 108 I CA 1.236 62.598 61.300 0.103 0.000 1.357 108 I CB -0.525 37.538 38.000 0.105 0.000 1.051 108 I HN 0.284 nan 8.210 nan 0.000 0.409 109 N N 1.088 119.872 118.700 0.141 0.000 2.149 109 N HA -0.141 4.599 4.740 0.000 0.000 0.188 109 N C 1.861 177.465 175.510 0.155 0.000 1.019 109 N CA 1.627 54.761 53.050 0.139 0.000 0.857 109 N CB -0.750 37.816 38.487 0.133 0.000 0.997 109 N HN 0.458 nan 8.380 nan 0.000 0.426 110 G N 0.916 109.796 108.800 0.134 0.000 2.402 110 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 110 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 110 G C 1.674 176.690 174.900 0.193 0.000 1.162 110 G CA 0.276 45.456 45.100 0.134 0.000 0.777 110 G HN 0.260 nan 8.290 nan 0.000 0.539 111 I N 0.682 121.338 120.570 0.143 0.000 2.163 111 I HA -0.146 4.024 4.170 0.000 0.000 0.243 111 I C 2.728 178.921 176.117 0.126 0.000 1.085 111 I CA 1.065 62.441 61.300 0.126 0.000 1.347 111 I CB -0.132 37.921 38.000 0.088 0.000 1.044 111 I HN 0.105 nan 8.210 nan 0.000 0.408 112 E N -0.072 120.202 120.200 0.123 0.000 2.118 112 E HA -0.281 4.069 4.350 0.000 0.000 0.195 112 E C 1.831 178.498 176.600 0.111 0.000 0.992 112 E CA 1.466 57.923 56.400 0.095 0.000 0.804 112 E CB -0.403 29.349 29.700 0.088 0.000 0.741 112 E HN 0.633 nan 8.360 nan 0.000 0.458 113 W N 1.645 122.945 121.300 0.000 0.000 2.358 113 W HA -0.198 4.463 4.660 0.000 0.000 0.303 113 W C 2.458 178.960 176.519 -0.029 0.000 1.208 113 W CA 2.441 59.780 57.345 -0.011 0.000 1.274 113 W CB -0.244 29.212 29.460 -0.006 0.000 1.138 113 W HN 0.062 nan 8.180 nan 0.000 0.515 114 A N 0.267 123.267 122.820 0.301 0.000 1.902 114 A HA -0.191 4.129 4.320 0.000 0.000 0.217 114 A C 1.956 179.476 177.584 -0.106 0.000 1.181 114 A CA 1.997 54.109 52.037 0.125 0.000 0.623 114 A CB -0.988 18.130 19.000 0.196 0.000 0.818 114 A HN 0.408 nan 8.150 nan 0.000 0.443 115 I N -0.307 120.225 120.570 -0.062 0.000 2.202 115 I HA -0.248 3.922 4.170 0.000 0.000 0.242 115 I C 2.894 178.911 176.117 -0.167 0.000 1.091 115 I CA 1.076 62.324 61.300 -0.087 0.000 1.368 115 I CB -0.309 37.667 38.000 -0.040 0.000 1.058 115 I HN 0.334 nan 8.210 nan 0.000 0.410 116 A N 0.262 122.950 122.820 -0.221 0.000 2.067 116 A HA -0.130 4.190 4.320 0.000 0.000 0.219 116 A C 1.781 179.129 177.584 -0.393 0.000 1.158 116 A CA 1.411 53.286 52.037 -0.271 0.000 0.661 116 A CB -0.495 18.347 19.000 -0.263 0.000 0.801 116 A HN 0.468 nan 8.150 nan 0.000 0.452 117 N N 0.328 118.675 118.700 -0.589 0.000 2.235 117 N HA 0.006 4.746 4.740 0.000 0.000 0.209 117 N C -0.669 174.574 175.510 -0.444 0.000 1.122 117 N CA 0.017 52.663 53.050 -0.673 0.000 0.845 117 N CB 0.145 37.824 38.487 -1.347 0.000 1.004 117 N HN 0.365 nan 8.380 nan 0.000 0.499 118 N N 0.901 119.422 118.700 -0.298 0.000 2.758 118 N HA -0.146 4.594 4.740 0.000 0.000 0.248 118 N C -0.406 174.999 175.510 -0.174 0.000 1.076 118 N CA 0.675 53.612 53.050 -0.187 0.000 0.696 118 N CB -1.084 37.317 38.487 -0.143 0.000 0.979 118 N HN 0.311 nan 8.380 nan 0.000 0.550 119 M N 0.567 120.055 119.600 -0.187 0.000 2.248 119 M HA 0.035 4.515 4.480 0.000 0.000 0.345 119 M C 1.519 177.796 176.300 -0.039 0.000 1.243 119 M CA 0.562 55.792 55.300 -0.116 0.000 1.090 119 M CB 0.286 32.853 32.600 -0.055 0.000 1.683 119 M HN 0.024 nan 8.290 nan 0.000 0.450 120 D N 1.409 121.809 120.400 -0.000 0.000 2.271 120 D HA 0.093 4.733 4.640 0.000 0.000 0.206 120 D C 0.088 176.415 176.300 0.044 0.000 0.967 120 D CA 0.938 54.953 54.000 0.026 0.000 0.867 120 D CB 0.699 41.524 40.800 0.042 0.000 0.960 120 D HN 0.295 nan 8.370 nan 0.000 0.509 121 V N 1.304 121.252 119.914 0.057 0.000 2.808 121 V HA 0.383 4.504 4.120 0.000 0.000 0.308 121 V C -0.445 175.696 176.094 0.079 0.000 1.099 121 V CA -0.751 61.589 62.300 0.068 0.000 0.920 121 V CB 3.011 34.878 31.823 0.075 0.000 1.014 121 V HN -0.129 nan 8.190 nan 0.000 0.425 122 I N 3.190 123.806 120.570 0.076 0.000 2.433 122 I HA 0.447 4.617 4.170 0.000 0.000 0.292 122 I C -0.450 175.715 176.117 0.081 0.000 1.001 122 I CA -0.443 60.909 61.300 0.087 0.000 1.119 122 I CB 2.007 40.057 38.000 0.083 0.000 1.289 122 I HN 0.691 nan 8.210 nan 0.000 0.438 123 N N 6.648 125.398 118.700 0.084 0.000 2.392 123 N HA 0.533 5.274 4.740 0.000 0.000 0.283 123 N C -1.216 174.343 175.510 0.082 0.000 1.003 123 N CA -0.438 52.658 53.050 0.077 0.000 0.892 123 N CB 1.170 39.699 38.487 0.069 0.000 1.193 123 N HN 0.493 nan 8.380 nan 0.000 0.487 124 M N 2.416 122.064 119.600 0.079 0.000 2.016 124 M HA 0.216 4.697 4.480 0.000 0.000 0.315 124 M C -0.476 175.878 176.300 0.089 0.000 0.930 124 M CA -0.393 54.955 55.300 0.080 0.000 0.899 124 M CB 1.292 33.931 32.600 0.065 0.000 1.401 124 M HN 0.437 nan 8.290 nan 0.000 0.386 125 S N 4.522 120.300 115.700 0.130 0.000 3.983 125 S HA 0.414 4.884 4.470 0.000 0.000 0.194 125 S C -0.569 174.130 174.600 0.165 0.000 1.464 125 S CA -0.420 57.885 58.200 0.176 0.000 1.021 125 S CB -0.931 62.413 63.200 0.240 0.000 1.424 125 S HN 0.532 nan 8.310 nan 0.000 0.473 126 L N -2.422 118.843 121.223 0.070 0.000 2.940 126 L HA 1.048 5.388 4.340 0.000 0.000 0.270 126 L C -0.408 176.453 176.870 -0.015 0.000 1.030 126 L CA -0.793 54.050 54.840 0.004 0.000 0.928 126 L CB 0.704 42.756 42.059 -0.011 0.000 1.506 126 L HN 0.164 nan 8.230 nan 0.000 0.405 127 G N -1.848 106.926 108.800 -0.043 0.000 2.349 127 G HA2 0.709 4.669 3.960 0.000 0.000 0.294 127 G HA3 0.709 4.669 3.960 0.000 0.000 0.294 127 G C -1.436 173.443 174.900 -0.034 0.000 1.380 127 G CA 0.000 45.075 45.100 -0.042 0.000 0.811 127 G HN 1.296 nan 8.290 nan 0.000 0.519 128 G N -1.206 107.607 108.800 0.021 0.000 2.680 128 G HA2 0.763 4.723 3.960 0.000 0.000 0.290 128 G HA3 0.763 4.723 3.960 0.000 0.000 0.290 128 G C -1.743 173.266 174.900 0.182 0.000 1.355 128 G CA -0.871 44.289 45.100 0.100 0.000 0.903 128 G HN 0.446 nan 8.290 nan 0.000 0.474 129 P HA 0.062 nan 4.420 nan 0.000 0.229 129 P C 0.438 177.887 177.300 0.249 0.000 1.160 129 P CA 0.492 63.696 63.100 0.172 0.000 0.777 129 P CB 0.446 32.199 31.700 0.089 0.000 0.814 130 S N -0.763 115.019 115.700 0.137 0.000 2.607 130 S HA 0.652 5.123 4.470 0.000 0.000 0.303 130 S C 0.474 174.758 174.600 -0.527 0.000 1.086 130 S CA -0.642 57.472 58.200 -0.144 0.000 0.995 130 S CB 1.953 65.076 63.200 -0.130 0.000 1.084 130 S HN 0.112 nan 8.310 nan 0.000 0.507 131 G N 0.756 108.871 108.800 -1.141 0.000 2.537 131 G HA2 0.638 4.598 3.960 0.000 0.000 0.297 131 G HA3 0.638 4.598 3.960 0.000 0.000 0.297 131 G C -0.530 174.256 174.900 -0.190 0.000 1.310 131 G CA -0.505 44.093 45.100 -0.838 0.000 1.027 131 G HN 1.000 nan 8.290 nan 0.000 0.505 132 S N -2.359 113.385 115.700 0.073 0.000 2.541 132 S HA 0.591 5.062 4.470 0.000 0.000 0.271 132 S C 0.905 175.543 174.600 0.064 0.000 1.133 132 S CA 0.334 58.547 58.200 0.023 0.000 0.876 132 S CB 1.525 64.721 63.200 -0.007 0.000 1.105 132 S HN 1.476 nan 8.310 nan 0.000 0.470 133 A N 2.156 124.980 122.820 0.008 0.000 1.940 133 A HA 0.170 4.490 4.320 0.000 0.000 0.219 133 A C 2.270 179.843 177.584 -0.019 0.000 1.176 133 A CA 2.133 54.163 52.037 -0.012 0.000 0.631 133 A CB -1.510 17.480 19.000 -0.017 0.000 0.814 133 A HN 1.604 nan 8.150 nan 0.000 0.446 134 A N -0.875 121.952 122.820 0.012 0.000 1.929 134 A HA 0.075 4.395 4.320 0.000 0.000 0.216 134 A C 2.103 179.711 177.584 0.039 0.000 1.176 134 A CA 1.559 53.610 52.037 0.023 0.000 0.628 134 A CB -0.493 18.532 19.000 0.042 0.000 0.816 134 A HN 0.639 nan 8.150 nan 0.000 0.444 135 L N -0.013 121.269 121.223 0.097 0.000 2.027 135 L HA -0.074 4.266 4.340 0.000 0.000 0.206 135 L C 2.265 179.111 176.870 -0.040 0.000 1.074 135 L CA 2.535 57.448 54.840 0.121 0.000 0.745 135 L CB -0.532 41.700 42.059 0.288 0.000 0.898 135 L HN 0.419 nan 8.230 nan 0.000 0.433 136 K N -0.661 119.584 120.400 -0.257 0.000 2.063 136 K HA -0.187 4.134 4.320 0.000 0.000 0.208 136 K C 1.976 178.384 176.600 -0.320 0.000 1.048 136 K CA 1.393 57.248 56.287 -0.719 0.000 0.928 136 K CB -0.251 31.745 32.500 -0.840 0.000 0.713 136 K HN 0.463 nan 8.250 nan 0.000 0.442 137 A N 0.873 123.595 122.820 -0.163 0.000 1.933 137 A HA -0.105 4.215 4.320 0.000 0.000 0.218 137 A C 2.271 179.820 177.584 -0.059 0.000 1.175 137 A CA 1.837 53.820 52.037 -0.091 0.000 0.628 137 A CB -0.677 18.293 19.000 -0.049 0.000 0.814 137 A HN 0.487 nan 8.150 nan 0.000 0.444 138 A N -0.024 122.774 122.820 -0.037 0.000 1.873 138 A HA 0.019 4.339 4.320 0.000 0.000 0.215 138 A C 2.355 179.937 177.584 -0.003 0.000 1.186 138 A CA 2.171 54.207 52.037 -0.001 0.000 0.616 138 A CB -1.272 17.746 19.000 0.030 0.000 0.823 138 A HN 1.135 nan 8.150 nan 0.000 0.442 139 V N -1.515 118.389 119.914 -0.016 0.000 2.358 139 V HA -0.206 3.914 4.120 0.000 0.000 0.246 139 V C 1.751 177.836 176.094 -0.016 0.000 1.047 139 V CA 2.473 64.775 62.300 0.004 0.000 1.035 139 V CB -1.053 30.800 31.823 0.050 0.000 0.658 139 V HN 0.381 nan 8.190 nan 0.000 0.452 140 D N 0.586 120.950 120.400 -0.060 0.000 2.144 140 D HA -0.142 4.498 4.640 0.000 0.000 0.199 140 D C 2.107 178.393 176.300 -0.024 0.000 0.984 140 D CA 1.917 55.890 54.000 -0.046 0.000 0.834 140 D CB -0.273 40.484 40.800 -0.072 0.000 0.955 140 D HN 0.615 nan 8.370 nan 0.000 0.465 141 K N 0.644 121.030 120.400 -0.023 0.000 2.057 141 K HA -0.086 4.234 4.320 0.000 0.000 0.207 141 K C 2.009 178.606 176.600 -0.005 0.000 1.049 141 K CA 1.218 57.498 56.287 -0.013 0.000 0.931 141 K CB -0.028 32.466 32.500 -0.010 0.000 0.714 141 K HN 0.022 nan 8.250 nan 0.000 0.440 142 A N 0.725 123.547 122.820 0.002 0.000 1.908 142 A HA -0.121 4.200 4.320 0.000 0.000 0.218 142 A C 2.238 179.827 177.584 0.009 0.000 1.181 142 A CA 1.734 53.776 52.037 0.009 0.000 0.627 142 A CB -0.675 18.340 19.000 0.025 0.000 0.818 142 A HN 0.185 nan 8.150 nan 0.000 0.445 143 V N -0.203 119.717 119.914 0.011 0.000 2.358 143 V HA -0.221 3.899 4.120 0.000 0.000 0.246 143 V C 3.028 179.125 176.094 0.005 0.000 1.047 143 V CA 1.833 64.141 62.300 0.012 0.000 1.035 143 V CB -1.192 30.640 31.823 0.015 0.000 0.658 143 V HN 0.614 nan 8.190 nan 0.000 0.452 144 A N -0.460 122.359 122.820 -0.001 0.000 1.972 144 A HA -0.174 4.146 4.320 0.000 0.000 0.219 144 A C 2.311 179.893 177.584 -0.003 0.000 1.169 144 A CA 2.056 54.091 52.037 -0.003 0.000 0.635 144 A CB -0.477 18.519 19.000 -0.007 0.000 0.810 144 A HN 0.519 nan 8.150 nan 0.000 0.446 145 S N -1.776 113.922 115.700 -0.005 0.000 2.603 145 S HA 0.361 4.831 4.470 0.000 0.000 0.220 145 S C 1.338 175.935 174.600 -0.004 0.000 0.967 145 S CA 0.810 59.005 58.200 -0.008 0.000 0.920 145 S CB 0.154 63.345 63.200 -0.016 0.000 0.773 145 S HN 1.564 nan 8.310 nan 0.000 0.529 146 G N 0.688 109.491 108.800 0.004 0.000 2.179 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 146 G C 0.039 174.950 174.900 0.019 0.000 0.990 146 G CA -0.203 44.904 45.100 0.012 0.000 0.646 146 G HN 0.373 nan 8.290 nan 0.000 0.517 147 V N 1.315 121.239 119.914 0.016 0.000 2.546 147 V HA 0.509 4.629 4.120 0.000 0.000 0.284 147 V C 1.077 177.192 176.094 0.035 0.000 1.050 147 V CA -0.668 61.647 62.300 0.024 0.000 0.981 147 V CB 1.817 33.652 31.823 0.021 0.000 0.990 147 V HN 0.211 nan 8.190 nan 0.000 0.474 148 V N 5.700 125.641 119.914 0.044 0.000 2.455 148 V HA 0.226 4.347 4.120 0.000 0.000 0.273 148 V C 0.062 176.187 176.094 0.052 0.000 1.045 148 V CA -0.135 62.194 62.300 0.049 0.000 0.976 148 V CB 1.367 33.225 31.823 0.057 0.000 0.993 148 V HN 0.624 nan 8.190 nan 0.000 0.475 149 V N 6.457 126.402 119.914 0.051 0.000 2.384 149 V HA 0.496 4.616 4.120 0.000 0.000 0.287 149 V C -0.176 175.953 176.094 0.059 0.000 1.020 149 V CA -0.484 61.851 62.300 0.058 0.000 0.850 149 V CB 1.779 33.638 31.823 0.061 0.000 0.987 149 V HN 0.592 nan 8.190 nan 0.000 0.436 150 V N 3.712 123.663 119.914 0.062 0.000 2.604 150 V HA 0.952 5.072 4.120 0.000 0.000 0.305 150 V C 0.133 176.263 176.094 0.061 0.000 1.043 150 V CA -0.410 61.926 62.300 0.058 0.000 0.888 150 V CB 1.783 33.642 31.823 0.061 0.000 0.995 150 V HN 1.022 nan 8.190 nan 0.000 0.429 151 A N 2.943 125.795 122.820 0.053 0.000 2.539 151 A HA 0.945 5.265 4.320 0.000 0.000 0.296 151 A C -0.172 177.438 177.584 0.043 0.000 1.073 151 A CA -0.312 51.756 52.037 0.050 0.000 0.700 151 A CB 1.622 20.648 19.000 0.043 0.000 1.296 151 A HN 1.499 nan 8.150 nan 0.000 0.405 152 A N 0.420 123.272 122.820 0.053 0.000 2.477 152 A HA 0.512 4.832 4.320 0.000 0.000 0.246 152 A C 1.316 178.910 177.584 0.017 0.000 1.078 152 A CA 0.403 52.473 52.037 0.054 0.000 0.770 152 A CB -0.026 19.023 19.000 0.081 0.000 1.011 152 A HN 2.154 nan 8.150 nan 0.000 0.494 153 A N 2.034 124.858 122.820 0.007 0.000 2.066 153 A HA 0.464 4.784 4.320 0.000 0.000 0.218 153 A C 1.460 179.020 177.584 -0.040 0.000 1.157 153 A CA 1.507 53.520 52.037 -0.041 0.000 0.670 153 A CB -0.900 18.064 19.000 -0.059 0.000 0.804 153 A HN 2.846 nan 8.150 nan 0.000 0.453 154 G N -1.333 107.471 108.800 0.007 0.000 2.570 154 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 154 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 154 G C -0.795 174.146 174.900 0.069 0.000 1.257 154 G CA -0.262 44.847 45.100 0.014 0.000 0.846 154 G HN 0.256 nan 8.290 nan 0.000 0.627 155 N N 0.549 119.291 118.700 0.069 0.000 2.610 155 N HA 0.218 4.958 4.740 0.000 0.000 0.309 155 N C 0.637 176.218 175.510 0.118 0.000 1.536 155 N CA -0.286 52.859 53.050 0.158 0.000 0.954 155 N CB 1.124 39.618 38.487 0.011 0.000 1.310 155 N HN 0.544 nan 8.380 nan 0.000 0.502 156 E N 0.082 120.326 120.200 0.073 0.000 2.479 156 E HA 0.152 4.502 4.350 0.000 0.000 0.193 156 E C 1.358 177.993 176.600 0.058 0.000 1.049 156 E CA -0.171 56.257 56.400 0.048 0.000 0.870 156 E CB 0.273 29.983 29.700 0.016 0.000 0.944 156 E HN 0.475 nan 8.360 nan 0.000 0.492 157 G N 1.711 110.556 108.800 0.074 0.000 2.564 157 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 157 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 157 G C 0.351 175.287 174.900 0.059 0.000 1.242 157 G CA 0.527 45.665 45.100 0.064 0.000 0.951 157 G HN 0.356 nan 8.290 nan 0.000 0.564 158 T N -3.267 111.342 114.554 0.092 0.000 2.943 158 T HA 0.689 5.039 4.350 0.000 0.000 0.284 158 T C 0.256 175.023 174.700 0.111 0.000 1.015 158 T CA 0.599 62.784 62.100 0.141 0.000 1.042 158 T CB 2.016 71.019 68.868 0.225 0.000 1.055 158 T HN 2.038 nan 8.240 nan 0.000 0.500 159 S N 0.686 116.463 115.700 0.128 0.000 2.605 159 S HA 0.539 5.009 4.470 0.000 0.000 0.142 159 S C 0.863 175.522 174.600 0.098 0.000 1.452 159 S CA 0.346 58.601 58.200 0.091 0.000 1.240 159 S CB -0.919 62.321 63.200 0.068 0.000 1.538 159 S HN 1.873 nan 8.310 nan 0.000 0.394 160 G N 2.998 111.856 108.800 0.097 0.000 2.596 160 G HA2 -0.365 3.595 3.960 0.000 0.000 0.304 160 G HA3 -0.365 3.595 3.960 0.000 0.000 0.304 160 G C 1.006 175.931 174.900 0.042 0.000 1.189 160 G CA 0.951 46.088 45.100 0.062 0.000 0.986 160 G HN 1.827 nan 8.290 nan 0.000 0.548 161 S N -0.255 115.441 115.700 -0.007 0.000 2.577 161 S HA 0.563 5.033 4.470 0.000 0.000 0.219 161 S C 0.844 175.509 174.600 0.108 0.000 0.962 161 S CA 1.029 59.171 58.200 -0.097 0.000 0.921 161 S CB 0.319 63.440 63.200 -0.132 0.000 0.789 161 S HN 0.980 nan 8.310 nan 0.000 0.497 162 S N 2.400 118.197 115.700 0.162 0.000 2.565 162 S HA 0.437 4.907 4.470 0.000 0.000 0.274 162 S C 0.150 174.860 174.600 0.184 0.000 1.309 162 S CA -0.476 57.813 58.200 0.148 0.000 1.043 162 S CB 1.360 64.609 63.200 0.082 0.000 0.939 162 S HN 0.523 nan 8.310 nan 0.000 0.504 163 S N 1.481 117.228 115.700 0.079 0.000 2.549 163 S HA 0.198 4.668 4.470 0.000 0.000 0.283 163 S C 0.997 175.547 174.600 -0.083 0.000 1.320 163 S CA -0.149 58.001 58.200 -0.084 0.000 1.058 163 S CB 0.197 63.329 63.200 -0.113 0.000 0.882 163 S HN 0.857 nan 8.310 nan 0.000 0.498 164 T N 1.405 115.876 114.554 -0.138 0.000 3.200 164 T HA 0.281 4.631 4.350 0.000 0.000 0.284 164 T C 0.010 174.634 174.700 -0.127 0.000 1.009 164 T CA -0.396 61.648 62.100 -0.092 0.000 0.907 164 T CB -0.305 68.533 68.868 -0.049 0.000 1.120 164 T HN 0.336 nan 8.240 nan 0.000 0.534 165 V N 2.345 122.142 119.914 -0.194 0.000 2.585 165 V HA 0.525 4.645 4.120 0.000 0.000 0.296 165 V C 1.439 177.373 176.094 -0.266 0.000 1.035 165 V CA -0.189 61.978 62.300 -0.222 0.000 1.084 165 V CB 0.429 32.092 31.823 -0.266 0.000 0.953 165 V HN 0.638 nan 8.190 nan 0.000 0.483 166 G N 3.327 112.008 108.800 -0.199 0.000 2.562 166 G HA2 0.413 4.373 3.960 0.000 0.000 0.275 166 G HA3 0.413 4.373 3.960 0.000 0.000 0.275 166 G C -1.125 173.590 174.900 -0.309 0.000 1.196 166 G CA -0.369 44.629 45.100 -0.170 0.000 0.908 166 G HN 0.559 nan 8.290 nan 0.000 0.524 167 Y N 0.091 120.303 120.300 -0.146 0.000 2.342 167 Y HA 0.341 4.891 4.550 0.000 0.000 0.334 167 Y C -1.112 174.716 175.900 -0.120 0.000 1.067 167 Y CA -1.905 56.061 58.100 -0.223 0.000 1.128 167 Y CB 2.628 40.947 38.460 -0.235 0.000 1.200 167 Y HN 0.352 nan 8.280 nan 0.000 0.464 168 P HA 0.048 nan 4.420 nan 0.000 0.255 168 P C 1.251 178.561 177.300 0.016 0.000 1.248 168 P CA 0.653 63.844 63.100 0.151 0.000 0.807 168 P CB 0.353 32.224 31.700 0.285 0.000 1.150 169 G N 1.669 110.429 108.800 -0.068 0.000 2.503 169 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 169 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 169 G C 1.650 176.440 174.900 -0.183 0.000 1.131 169 G CA 0.693 45.738 45.100 -0.092 0.000 0.756 169 G HN 0.312 nan 8.290 nan 0.000 0.572 170 K N -0.760 119.382 120.400 -0.431 0.000 2.365 170 K HA 0.003 4.324 4.320 0.000 0.000 0.199 170 K C -0.091 176.320 176.600 -0.316 0.000 1.045 170 K CA -0.203 55.765 56.287 -0.531 0.000 0.962 170 K CB -0.117 31.741 32.500 -1.070 0.000 0.759 170 K HN 0.314 nan 8.250 nan 0.000 0.469 171 Y N 1.063 121.335 120.300 -0.047 0.000 2.425 171 Y HA 0.066 4.616 4.550 0.000 0.000 0.331 171 Y C -1.574 174.331 175.900 0.009 0.000 1.157 171 Y CA -2.468 55.655 58.100 0.038 0.000 1.372 171 Y CB 0.390 38.905 38.460 0.091 0.000 1.253 171 Y HN 0.049 nan 8.280 nan 0.000 0.536 172 P HA -0.204 nan 4.420 nan 0.000 0.217 172 P C 1.366 178.716 177.300 0.083 0.000 1.148 172 P CA 2.221 65.379 63.100 0.096 0.000 0.828 172 P CB 0.166 31.914 31.700 0.080 0.000 0.783 173 S N -2.195 113.565 115.700 0.101 0.000 2.515 173 S HA 0.011 4.481 4.470 0.000 0.000 0.231 173 S C 0.791 175.434 174.600 0.070 0.000 0.987 173 S CA 0.219 58.458 58.200 0.065 0.000 0.936 173 S CB -0.874 62.350 63.200 0.041 0.000 0.766 173 S HN -0.115 nan 8.310 nan 0.000 0.528 174 V N 2.093 122.066 119.914 0.097 0.000 2.483 174 V HA 0.425 4.545 4.120 0.000 0.000 0.295 174 V C -0.037 176.088 176.094 0.051 0.000 1.035 174 V CA -0.963 61.387 62.300 0.083 0.000 0.896 174 V CB 1.500 33.395 31.823 0.120 0.000 0.986 174 V HN 0.374 nan 8.190 nan 0.000 0.447 175 I N 4.258 124.853 120.570 0.042 0.000 2.363 175 I HA 0.366 4.536 4.170 0.000 0.000 0.292 175 I C 0.768 176.897 176.117 0.020 0.000 1.075 175 I CA 0.261 61.578 61.300 0.028 0.000 1.333 175 I CB 0.850 38.870 38.000 0.033 0.000 1.415 175 I HN 0.719 nan 8.210 nan 0.000 0.502 176 A N 7.142 129.961 122.820 -0.002 0.000 2.320 176 A HA 0.635 4.955 4.320 0.000 0.000 0.287 176 A C -0.339 177.238 177.584 -0.011 0.000 1.181 176 A CA -0.388 51.637 52.037 -0.020 0.000 0.831 176 A CB 0.600 19.560 19.000 -0.067 0.000 1.102 176 A HN 0.474 nan 8.150 nan 0.000 0.513 177 V N 2.999 122.916 119.914 0.005 0.000 2.409 177 V HA 0.631 4.752 4.120 0.000 0.000 0.291 177 V C 0.931 177.036 176.094 0.019 0.000 1.020 177 V CA -0.070 62.243 62.300 0.021 0.000 0.848 177 V CB 1.319 33.172 31.823 0.050 0.000 0.990 177 V HN 1.122 nan 8.190 nan 0.000 0.430 178 G N 2.824 111.625 108.800 0.002 0.000 2.531 178 G HA2 0.734 4.695 3.960 0.000 0.000 0.313 178 G HA3 0.734 4.695 3.960 0.000 0.000 0.313 178 G C -0.559 174.347 174.900 0.011 0.000 1.238 178 G CA -0.304 44.790 45.100 -0.010 0.000 0.994 178 G HN 1.076 nan 8.290 nan 0.000 0.493 179 A N -0.665 122.149 122.820 -0.009 0.000 2.331 179 A HA 0.727 5.048 4.320 0.000 0.000 0.320 179 A C -0.047 177.498 177.584 -0.065 0.000 1.138 179 A CA -0.452 51.590 52.037 0.008 0.000 0.790 179 A CB 1.295 20.362 19.000 0.112 0.000 1.206 179 A HN 1.778 nan 8.150 nan 0.000 0.470 180 V N 0.133 120.046 119.914 -0.002 0.000 3.103 180 V HA 0.842 4.962 4.120 0.000 0.000 0.318 180 V C -0.304 175.831 176.094 0.068 0.000 1.114 180 V CA -0.721 61.593 62.300 0.024 0.000 1.020 180 V CB 1.685 33.565 31.823 0.095 0.000 1.085 180 V HN 0.938 nan 8.190 nan 0.000 0.446 181 D N 0.592 121.035 120.400 0.070 0.000 2.539 181 D HA 0.305 4.945 4.640 0.000 0.000 0.276 181 D C 1.320 177.687 176.300 0.112 0.000 1.206 181 D CA 0.134 54.198 54.000 0.107 0.000 1.081 181 D CB 0.666 41.486 40.800 0.034 0.000 1.142 181 D HN 0.748 nan 8.370 nan 0.000 0.595 182 S N -1.455 114.221 115.700 -0.040 0.000 2.507 182 S HA -0.133 4.337 4.470 0.000 0.000 0.235 182 S C 1.510 176.084 174.600 -0.044 0.000 0.988 182 S CA 0.831 58.951 58.200 -0.134 0.000 0.944 182 S CB -0.884 61.944 63.200 -0.619 0.000 0.762 182 S HN 0.556 nan 8.310 nan 0.000 0.526 183 S N 1.094 116.778 115.700 -0.027 0.000 2.577 183 S HA 0.230 4.700 4.470 0.000 0.000 0.219 183 S C 0.428 175.040 174.600 0.020 0.000 0.962 183 S CA -0.127 58.068 58.200 -0.009 0.000 0.921 183 S CB -0.574 62.616 63.200 -0.018 0.000 0.789 183 S HN 0.398 nan 8.310 nan 0.000 0.497 184 N N 0.791 119.521 118.700 0.050 0.000 2.800 184 N HA -0.121 4.619 4.740 0.000 0.000 0.250 184 N C -0.890 174.700 175.510 0.133 0.000 1.078 184 N CA 0.966 54.062 53.050 0.077 0.000 0.804 184 N CB -1.266 37.242 38.487 0.036 0.000 1.135 184 N HN 0.549 nan 8.380 nan 0.000 0.565 185 Q N 0.677 120.543 119.800 0.111 0.000 2.261 185 Q HA 0.181 4.521 4.340 0.000 0.000 0.252 185 Q C 0.737 176.811 176.000 0.122 0.000 0.915 185 Q CA -0.305 55.593 55.803 0.157 0.000 0.915 185 Q CB 1.328 30.102 28.738 0.060 0.000 1.204 185 Q HN 0.272 nan 8.270 nan 0.000 0.421 186 R N 1.192 121.752 120.500 0.100 0.000 2.538 186 R HA 0.179 4.519 4.340 0.000 0.000 0.282 186 R C -0.498 175.666 176.300 -0.226 0.000 1.009 186 R CA 0.002 55.973 56.100 -0.214 0.000 1.063 186 R CB 0.407 30.351 30.300 -0.593 0.000 0.945 186 R HN 0.648 nan 8.270 nan 0.000 0.414 187 A N 3.403 126.016 122.820 -0.345 0.000 2.511 187 A HA 0.040 4.360 4.320 0.000 0.000 0.242 187 A C 1.453 178.690 177.584 -0.579 0.000 1.069 187 A CA 0.393 52.084 52.037 -0.576 0.000 0.763 187 A CB 0.377 18.673 19.000 -1.173 0.000 1.001 187 A HN 1.029 nan 8.150 nan 0.000 0.498 188 S N 2.035 117.503 115.700 -0.386 0.000 2.402 188 S HA -0.245 4.225 4.470 0.000 0.000 0.233 188 S C 1.311 175.821 174.600 -0.150 0.000 1.030 188 S CA 1.936 60.016 58.200 -0.199 0.000 1.003 188 S CB -0.827 62.334 63.200 -0.065 0.000 0.813 188 S HN 1.227 nan 8.310 nan 0.000 0.477 189 F N 1.887 121.834 119.950 -0.005 0.000 2.710 189 F HA 0.457 4.984 4.527 0.000 0.000 0.298 189 F C 1.012 176.802 175.800 -0.017 0.000 1.137 189 F CA -0.452 57.544 58.000 -0.007 0.000 1.444 189 F CB -1.121 37.876 39.000 -0.005 0.000 1.111 189 F HN 0.132 nan 8.300 nan 0.000 0.580 190 S N 1.345 116.914 115.700 -0.218 0.000 2.516 190 S HA 0.178 4.648 4.470 0.000 0.000 0.282 190 S C 0.541 175.123 174.600 -0.030 0.000 1.286 190 S CA -0.462 57.701 58.200 -0.062 0.000 1.066 190 S CB -0.057 63.004 63.200 -0.231 0.000 0.884 190 S HN 0.375 nan 8.310 nan 0.000 0.491 191 S N 2.683 118.382 115.700 -0.000 0.000 2.569 191 S HA 0.315 4.785 4.470 0.000 0.000 0.274 191 S C 0.108 174.607 174.600 -0.168 0.000 1.353 191 S CA -0.136 58.023 58.200 -0.069 0.000 1.023 191 S CB 0.539 63.695 63.200 -0.074 0.000 0.876 191 S HN 0.883 nan 8.310 nan 0.000 0.540 192 V N -1.267 118.486 119.914 -0.268 0.000 3.160 192 V HA 1.097 5.217 4.120 0.000 0.000 0.310 192 V C 0.045 175.659 176.094 -0.800 0.000 1.181 192 V CA -0.131 61.843 62.300 -0.543 0.000 1.047 192 V CB 1.342 32.822 31.823 -0.570 0.000 1.068 192 V HN 1.316 nan 8.190 nan 0.000 0.441 193 G N 1.080 109.092 108.800 -1.312 0.000 2.347 193 G HA2 0.327 4.287 3.960 0.000 0.000 0.321 193 G HA3 0.327 4.287 3.960 0.000 0.000 0.321 193 G C -2.829 171.721 174.900 -0.585 0.000 1.412 193 G CA 0.063 44.543 45.100 -1.034 0.000 0.990 193 G HN 0.657 nan 8.290 nan 0.000 0.637 194 P HA 0.044 nan 4.420 nan 0.000 0.226 194 P C 0.969 178.204 177.300 -0.108 0.000 1.153 194 P CA 1.137 64.182 63.100 -0.092 0.000 0.777 194 P CB 0.238 31.943 31.700 0.008 0.000 0.794 195 E N -0.681 119.427 120.200 -0.154 0.000 2.435 195 E HA 0.014 4.364 4.350 0.000 0.000 0.195 195 E C 0.652 177.173 176.600 -0.131 0.000 1.029 195 E CA -0.114 56.207 56.400 -0.132 0.000 0.865 195 E CB -0.596 29.003 29.700 -0.168 0.000 0.833 195 E HN 0.134 nan 8.360 nan 0.000 0.510 196 L N 1.259 122.381 121.223 -0.168 0.000 2.462 196 L HA 0.022 4.362 4.340 0.000 0.000 0.272 196 L C 0.661 177.489 176.870 -0.070 0.000 1.166 196 L CA 0.609 55.369 54.840 -0.134 0.000 0.880 196 L CB 0.834 42.783 42.059 -0.184 0.000 1.142 196 L HN -0.125 nan 8.230 nan 0.000 0.473 197 D N 2.873 123.251 120.400 -0.037 0.000 2.652 197 D HA 0.123 4.764 4.640 0.000 0.000 0.261 197 D C -0.031 176.279 176.300 0.018 0.000 1.024 197 D CA 1.289 55.285 54.000 -0.006 0.000 0.958 197 D CB 0.569 41.370 40.800 0.001 0.000 1.113 197 D HN 0.336 nan 8.370 nan 0.000 0.471 198 V N -2.099 117.827 119.914 0.021 0.000 3.181 198 V HA 0.668 4.788 4.120 0.000 0.000 0.308 198 V C -0.715 175.402 176.094 0.039 0.000 1.214 198 V CA -1.031 61.294 62.300 0.042 0.000 1.053 198 V CB 2.179 34.029 31.823 0.045 0.000 1.069 198 V HN -0.088 nan 8.190 nan 0.000 0.441 199 M N 1.527 121.161 119.600 0.056 0.000 2.664 199 M HA 0.963 5.444 4.480 0.000 0.000 0.314 199 M C -0.141 176.178 176.300 0.031 0.000 1.200 199 M CA -0.372 54.957 55.300 0.048 0.000 0.916 199 M CB 1.720 34.373 32.600 0.089 0.000 1.717 199 M HN 1.333 nan 8.290 nan 0.000 0.470 200 A N 1.721 124.544 122.820 0.004 0.000 2.602 200 A HA 0.905 5.225 4.320 0.000 0.000 0.290 200 A C -2.893 174.608 177.584 -0.138 0.000 1.114 200 A CA -1.426 50.565 52.037 -0.077 0.000 0.683 200 A CB 1.220 20.186 19.000 -0.057 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.315 nan 4.420 nan 0.000 0.267 201 P C 0.565 177.802 177.300 -0.105 0.000 1.205 201 P CA 0.847 63.798 63.100 -0.248 0.000 0.765 201 P CB 0.793 32.170 31.700 -0.539 0.000 0.828 202 G N 1.788 110.647 108.800 0.099 0.000 4.385 202 G HA2 0.275 4.235 3.960 0.000 0.000 0.283 202 G HA3 0.275 4.235 3.960 0.000 0.000 0.283 202 G C -0.691 174.397 174.900 0.313 0.000 1.020 202 G CA 0.052 45.282 45.100 0.216 0.000 0.790 202 G HN 0.388 nan 8.290 nan 0.000 0.420 203 V N 0.704 120.799 119.914 0.301 0.000 2.487 203 V HA 0.618 4.738 4.120 0.000 0.000 0.298 203 V C 0.869 177.174 176.094 0.352 0.000 1.028 203 V CA -0.147 62.343 62.300 0.316 0.000 0.860 203 V CB 1.388 33.351 31.823 0.233 0.000 0.991 203 V HN 0.492 nan 8.190 nan 0.000 0.427 204 S N 4.658 120.533 115.700 0.292 0.000 3.628 204 S HA -0.136 4.335 4.470 0.000 0.000 0.373 204 S C -0.159 174.654 174.600 0.356 0.000 0.968 204 S CA -0.008 58.365 58.200 0.289 0.000 1.215 204 S CB -0.954 62.390 63.200 0.240 0.000 0.912 204 S HN 0.480 nan 8.310 nan 0.000 0.495 205 I N 3.244 124.001 120.570 0.312 0.000 2.301 205 I HA 0.284 4.454 4.170 0.000 0.000 0.292 205 I C 0.905 177.192 176.117 0.282 0.000 1.046 205 I CA -0.161 61.294 61.300 0.259 0.000 1.282 205 I CB 1.050 39.224 38.000 0.291 0.000 1.409 205 I HN 0.433 nan 8.210 nan 0.000 0.484 206 Q N 4.022 123.926 119.800 0.172 0.000 2.313 206 Q HA 0.361 4.701 4.340 0.000 0.000 0.266 206 Q C 0.028 175.985 176.000 -0.072 0.000 0.989 206 Q CA 0.219 56.090 55.803 0.113 0.000 0.890 206 Q CB 1.994 30.783 28.738 0.085 0.000 1.200 206 Q HN 0.721 nan 8.270 nan 0.000 0.396 207 S N 0.423 115.990 115.700 -0.222 0.000 2.727 207 S HA 0.449 4.919 4.470 0.000 0.000 0.278 207 S C -1.097 173.331 174.600 -0.287 0.000 1.186 207 S CA -0.515 57.400 58.200 -0.476 0.000 0.836 207 S CB 0.999 63.499 63.200 -1.166 0.000 1.186 207 S HN 0.628 nan 8.310 nan 0.000 0.499 208 T N 1.390 115.721 114.554 -0.371 0.000 2.919 208 T HA 0.617 4.967 4.350 0.000 0.000 0.302 208 T C -0.191 174.288 174.700 -0.368 0.000 1.031 208 T CA -0.306 61.490 62.100 -0.507 0.000 1.127 208 T CB -0.102 68.276 68.868 -0.818 0.000 0.952 208 T HN 0.464 nan 8.240 nan 0.000 0.540 209 L N 2.817 123.887 121.223 -0.255 0.000 2.371 209 L HA 0.529 4.869 4.340 0.000 0.000 0.262 209 L C -2.491 174.380 176.870 0.000 0.000 1.006 209 L CA -3.102 51.675 54.840 -0.105 0.000 0.818 209 L CB 2.576 44.590 42.059 -0.075 0.000 1.354 209 L HN 0.409 nan 8.230 nan 0.000 0.415 210 P HA 0.092 nan 4.420 nan 0.000 0.268 210 P C 0.358 177.653 177.300 -0.008 0.000 1.208 210 P CA 0.443 63.564 63.100 0.034 0.000 0.777 210 P CB 0.517 32.236 31.700 0.031 0.000 0.875 211 G N 1.944 110.720 108.800 -0.040 0.000 2.225 211 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 211 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 211 G C 0.409 175.207 174.900 -0.170 0.000 1.060 211 G CA 0.214 45.264 45.100 -0.083 0.000 0.833 211 G HN 0.793 nan 8.290 nan 0.000 0.498 212 N N -1.564 116.928 118.700 -0.345 0.000 2.727 212 N HA -0.179 4.561 4.740 0.000 0.000 0.251 212 N C 0.381 175.644 175.510 -0.411 0.000 1.040 212 N CA 1.925 54.585 53.050 -0.651 0.000 0.712 212 N CB -0.411 37.824 38.487 -0.420 0.000 0.912 212 N HN 0.793 nan 8.380 nan 0.000 0.545 213 K N 0.411 120.616 120.400 -0.326 0.000 2.346 213 K HA 0.590 4.910 4.320 0.000 0.000 0.238 213 K C -0.592 175.721 176.600 -0.479 0.000 1.039 213 K CA -0.364 55.790 56.287 -0.221 0.000 0.861 213 K CB 0.971 33.436 32.500 -0.059 0.000 1.278 213 K HN 0.166 nan 8.250 nan 0.000 0.460 214 Y N -1.604 118.742 120.300 0.078 0.000 2.562 214 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 214 Y C 0.336 176.254 175.900 0.031 0.000 1.045 214 Y CA -0.834 57.285 58.100 0.032 0.000 1.028 214 Y CB 2.910 41.385 38.460 0.026 0.000 1.297 214 Y HN 0.742 nan 8.280 nan 0.000 0.463 215 G N -0.058 108.842 108.800 0.167 0.000 2.547 215 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 215 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 215 G C -2.038 172.987 174.900 0.209 0.000 1.471 215 G CA -0.586 44.612 45.100 0.164 0.000 0.798 215 G HN 0.762 nan 8.290 nan 0.000 0.504 216 A N 0.398 123.367 122.820 0.249 0.000 2.269 216 A HA 0.733 5.053 4.320 0.000 0.000 0.302 216 A C -1.058 176.758 177.584 0.387 0.000 1.266 216 A CA -0.343 51.872 52.037 0.296 0.000 0.894 216 A CB 0.169 19.307 19.000 0.229 0.000 1.147 216 A HN 0.545 nan 8.150 nan 0.000 0.537 217 Y N 1.220 121.527 120.300 0.011 0.000 2.567 217 Y HA 0.486 5.037 4.550 0.000 0.000 0.333 217 Y C 0.360 176.240 175.900 -0.033 0.000 1.106 217 Y CA -1.988 56.004 58.100 -0.180 0.000 1.157 217 Y CB 1.745 39.810 38.460 -0.657 0.000 1.277 217 Y HN 0.654 nan 8.280 nan 0.000 0.490 218 N N 0.019 118.757 118.700 0.062 0.000 2.238 218 N HA 0.686 5.426 4.740 0.000 0.000 0.302 218 N C -0.626 174.833 175.510 -0.085 0.000 1.072 218 N CA -0.421 52.671 53.050 0.069 0.000 0.792 218 N CB 2.542 41.047 38.487 0.030 0.000 1.425 218 N HN 0.832 nan 8.380 nan 0.000 0.478 219 G N -0.822 108.004 108.800 0.043 0.000 2.345 219 G HA2 -0.052 3.908 3.960 0.000 0.000 0.310 219 G HA3 -0.052 3.908 3.960 0.000 0.000 0.310 219 G C 0.505 175.547 174.900 0.237 0.000 1.476 219 G CA -0.069 44.976 45.100 -0.092 0.000 0.978 219 G HN 0.430 nan 8.290 nan 0.000 0.656 220 T N -1.759 112.951 114.554 0.259 0.000 2.962 220 T HA -0.031 4.319 4.350 0.000 0.000 0.270 220 T C 2.354 177.147 174.700 0.155 0.000 1.088 220 T CA 2.310 64.535 62.100 0.208 0.000 1.127 220 T CB -0.153 68.811 68.868 0.159 0.000 0.883 220 T HN 0.590 nan 8.240 nan 0.000 0.493 221 S N 1.256 117.045 115.700 0.147 0.000 2.400 221 S HA -0.029 4.441 4.470 0.000 0.000 0.232 221 S C 1.780 176.457 174.600 0.128 0.000 1.025 221 S CA 1.422 59.723 58.200 0.167 0.000 0.993 221 S CB -0.420 62.956 63.200 0.293 0.000 0.808 221 S HN 0.390 nan 8.310 nan 0.000 0.478 222 M N 0.513 120.209 119.600 0.159 0.000 2.388 222 M HA 0.250 4.730 4.480 0.000 0.000 0.265 222 M C 2.077 178.548 176.300 0.285 0.000 1.088 222 M CA 0.667 56.091 55.300 0.208 0.000 1.134 222 M CB -0.640 32.110 32.600 0.250 0.000 1.384 222 M HN 0.286 nan 8.290 nan 0.000 0.447 223 A N -1.204 121.759 122.820 0.239 0.000 1.874 223 A HA -0.094 4.226 4.320 0.000 0.000 0.214 223 A C 2.322 180.038 177.584 0.221 0.000 1.189 223 A CA 1.782 53.953 52.037 0.223 0.000 0.615 223 A CB -1.124 17.951 19.000 0.124 0.000 0.830 223 A HN 0.406 nan 8.150 nan 0.000 0.443 224 S N 0.210 116.002 115.700 0.153 0.000 2.368 224 S HA -0.129 4.341 4.470 0.000 0.000 0.226 224 S C -0.091 174.571 174.600 0.104 0.000 1.044 224 S CA 1.971 60.238 58.200 0.113 0.000 1.062 224 S CB -0.853 62.404 63.200 0.094 0.000 0.931 224 S HN 0.501 nan 8.310 nan 0.000 0.440 225 P HA -0.036 nan 4.420 nan 0.000 0.226 225 P C 0.476 177.761 177.300 -0.025 0.000 1.153 225 P CA 1.199 64.303 63.100 0.007 0.000 0.777 225 P CB -0.309 31.359 31.700 -0.054 0.000 0.794 226 H N -0.365 118.713 119.070 0.012 0.000 2.353 226 H HA -0.074 4.483 4.556 0.000 0.000 0.300 226 H C 1.999 177.336 175.328 0.015 0.000 1.090 226 H CA 1.435 57.484 56.048 0.003 0.000 1.327 226 H CB -0.863 28.895 29.762 -0.007 0.000 1.383 226 H HN -0.084 nan 8.280 nan 0.000 0.508 227 V N 0.289 120.292 119.914 0.148 0.000 2.488 227 V HA -0.159 3.961 4.120 0.000 0.000 0.246 227 V C 2.509 178.646 176.094 0.073 0.000 1.046 227 V CA 1.374 63.731 62.300 0.095 0.000 1.053 227 V CB -0.833 31.039 31.823 0.081 0.000 0.679 227 V HN 0.558 nan 8.190 nan 0.000 0.458 228 A N 0.802 123.662 122.820 0.066 0.000 1.902 228 A HA -0.072 4.248 4.320 0.000 0.000 0.217 228 A C 2.420 180.035 177.584 0.052 0.000 1.181 228 A CA 1.895 53.967 52.037 0.058 0.000 0.623 228 A CB -1.235 17.798 19.000 0.054 0.000 0.818 228 A HN 0.508 nan 8.150 nan 0.000 0.443 229 G N -0.478 108.344 108.800 0.036 0.000 2.442 229 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 229 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 229 G C 1.718 176.649 174.900 0.053 0.000 1.141 229 G CA 1.461 46.581 45.100 0.034 0.000 0.763 229 G HN 0.801 nan 8.290 nan 0.000 0.554 230 A N 1.160 124.015 122.820 0.058 0.000 1.933 230 A HA 0.278 4.598 4.320 0.000 0.000 0.218 230 A C 2.819 180.438 177.584 0.059 0.000 1.175 230 A CA 2.167 54.237 52.037 0.056 0.000 0.628 230 A CB -0.754 18.280 19.000 0.056 0.000 0.814 230 A HN 0.780 nan 8.150 nan 0.000 0.444 231 A N -0.061 122.797 122.820 0.063 0.000 1.908 231 A HA 0.123 4.443 4.320 0.000 0.000 0.218 231 A C 2.495 180.120 177.584 0.069 0.000 1.181 231 A CA 2.157 54.238 52.037 0.072 0.000 0.627 231 A CB -0.990 18.052 19.000 0.070 0.000 0.818 231 A HN 1.066 nan 8.150 nan 0.000 0.445 232 A N -0.362 122.496 122.820 0.063 0.000 1.930 232 A HA -0.002 4.318 4.320 0.000 0.000 0.217 232 A C 2.164 179.778 177.584 0.051 0.000 1.175 232 A CA 1.399 53.471 52.037 0.059 0.000 0.627 232 A CB -0.558 18.479 19.000 0.062 0.000 0.815 232 A HN 0.476 nan 8.150 nan 0.000 0.443 233 L N -0.658 120.600 121.223 0.057 0.000 2.017 233 L HA -0.198 4.142 4.340 0.000 0.000 0.208 233 L C 2.500 179.364 176.870 -0.009 0.000 1.073 233 L CA 1.399 56.272 54.840 0.055 0.000 0.745 233 L CB -0.554 41.546 42.059 0.069 0.000 0.894 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 I N -0.330 120.246 120.570 0.009 0.000 2.179 234 I HA -0.328 3.842 4.170 0.000 0.000 0.242 234 I C 2.432 178.505 176.117 -0.073 0.000 1.088 234 I CA 1.410 62.708 61.300 -0.003 0.000 1.357 234 I CB -0.218 37.853 38.000 0.119 0.000 1.051 234 I HN 0.210 nan 8.210 nan 0.000 0.409 235 L N 0.312 121.532 121.223 -0.006 0.000 2.141 235 L HA -0.187 4.154 4.340 0.000 0.000 0.209 235 L C 2.766 179.579 176.870 -0.095 0.000 1.094 235 L CA 1.544 56.374 54.840 -0.017 0.000 0.763 235 L CB -0.551 41.533 42.059 0.042 0.000 0.908 235 L HN 0.382 nan 8.230 nan 0.000 0.437 236 S N -0.567 115.081 115.700 -0.087 0.000 2.423 236 S HA -0.233 4.237 4.470 0.000 0.000 0.231 236 S C 1.977 176.391 174.600 -0.310 0.000 1.014 236 S CA 1.110 59.263 58.200 -0.079 0.000 0.965 236 S CB -0.177 63.059 63.200 0.059 0.000 0.785 236 S HN 0.394 nan 8.310 nan 0.000 0.495 237 K N 0.479 120.483 120.400 -0.660 0.000 2.211 237 K HA 0.026 4.346 4.320 0.000 0.000 0.201 237 K C 0.116 176.010 176.600 -1.176 0.000 1.052 237 K CA 0.635 56.098 56.287 -1.372 0.000 0.973 237 K CB 0.105 31.777 32.500 -1.380 0.000 0.766 237 K HN 0.491 nan 8.250 nan 0.000 0.466 238 H N 0.188 118.848 119.070 -0.684 0.000 2.348 238 H HA 0.187 4.743 4.556 0.000 0.000 0.232 238 H C -2.290 172.793 175.328 -0.408 0.000 1.419 238 H CA -1.809 53.769 56.048 -0.783 0.000 1.416 238 H CB 1.558 30.190 29.762 -1.884 0.000 1.510 238 H HN 0.151 nan 8.280 nan 0.000 0.507 239 P HA -0.109 nan 4.420 nan 0.000 0.225 239 P C 1.005 178.327 177.300 0.037 0.000 1.148 239 P CA 0.968 64.043 63.100 -0.042 0.000 0.779 239 P CB 0.267 31.945 31.700 -0.037 0.000 0.780 240 N N -2.520 116.222 118.700 0.069 0.000 2.273 240 N HA -0.016 4.724 4.740 0.000 0.000 0.231 240 N C -0.596 175.095 175.510 0.303 0.000 1.134 240 N CA -0.572 52.566 53.050 0.145 0.000 0.856 240 N CB -0.624 37.929 38.487 0.110 0.000 1.068 240 N HN -0.051 nan 8.380 nan 0.000 0.510 241 W N 2.349 123.678 121.300 0.049 0.000 2.238 241 W HA 0.327 4.987 4.660 0.000 0.000 0.321 241 W C 0.916 177.445 176.519 0.016 0.000 1.293 241 W CA -0.958 56.402 57.345 0.025 0.000 1.204 241 W CB 0.477 29.947 29.460 0.018 0.000 1.167 241 W HN -0.019 nan 8.180 nan 0.000 0.553 242 T N 0.249 114.906 114.554 0.172 0.000 2.788 242 T HA 0.011 4.361 4.350 0.000 0.000 0.287 242 T C 1.386 176.136 174.700 0.083 0.000 1.007 242 T CA -0.234 61.920 62.100 0.090 0.000 1.005 242 T CB 0.751 69.634 68.868 0.025 0.000 1.012 242 T HN 0.460 nan 8.240 nan 0.000 0.530 243 N N 1.233 119.968 118.700 0.059 0.000 2.094 243 N HA -0.178 4.562 4.740 0.000 0.000 0.191 243 N C 1.534 177.053 175.510 0.016 0.000 1.023 243 N CA 2.128 55.206 53.050 0.047 0.000 0.857 243 N CB -1.848 36.661 38.487 0.037 0.000 1.013 243 N HN 0.701 nan 8.380 nan 0.000 0.426 244 T N 0.560 115.111 114.554 -0.006 0.000 2.665 244 T HA -0.253 4.098 4.350 0.000 0.000 0.268 244 T C 1.826 176.479 174.700 -0.079 0.000 1.035 244 T CA 2.107 64.185 62.100 -0.036 0.000 1.151 244 T CB -0.381 68.461 68.868 -0.044 0.000 0.862 244 T HN 0.382 nan 8.240 nan 0.000 0.438 245 Q N 0.786 120.513 119.800 -0.122 0.000 2.119 245 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 245 Q C 2.193 178.073 176.000 -0.200 0.000 0.972 245 Q CA 1.249 56.887 55.803 -0.274 0.000 0.847 245 Q CB -0.663 27.781 28.738 -0.490 0.000 0.903 245 Q HN 0.391 nan 8.270 nan 0.000 0.433 246 V N 0.784 120.701 119.914 0.005 0.000 2.343 246 V HA -0.249 3.871 4.120 0.000 0.000 0.247 246 V C 2.516 178.616 176.094 0.008 0.000 1.051 246 V CA 2.186 64.548 62.300 0.104 0.000 1.036 246 V CB -0.682 31.232 31.823 0.153 0.000 0.654 246 V HN 0.429 nan 8.190 nan 0.000 0.451 247 R N 0.919 121.413 120.500 -0.010 0.000 2.073 247 R HA -0.184 4.156 4.340 0.000 0.000 0.234 247 R C 2.586 178.849 176.300 -0.061 0.000 1.134 247 R CA 2.098 58.186 56.100 -0.020 0.000 0.952 247 R CB -0.415 29.881 30.300 -0.008 0.000 0.850 247 R HN 0.670 nan 8.270 nan 0.000 0.433 248 S N 0.074 115.715 115.700 -0.098 0.000 2.399 248 S HA -0.177 4.293 4.470 0.000 0.000 0.231 248 S C 2.113 176.580 174.600 -0.222 0.000 1.022 248 S CA 1.299 59.424 58.200 -0.126 0.000 0.983 248 S CB -0.486 62.639 63.200 -0.126 0.000 0.803 248 S HN 0.557 nan 8.310 nan 0.000 0.480 249 S N 2.546 118.056 115.700 -0.315 0.000 2.368 249 S HA -0.010 4.460 4.470 0.000 0.000 0.225 249 S C 1.899 176.286 174.600 -0.356 0.000 1.030 249 S CA 1.144 58.990 58.200 -0.590 0.000 0.999 249 S CB -0.918 62.039 63.200 -0.405 0.000 0.844 249 S HN 0.522 nan 8.310 nan 0.000 0.459 250 L N 1.089 122.219 121.223 -0.155 0.000 2.056 250 L HA -0.008 4.332 4.340 0.000 0.000 0.207 250 L C 2.968 179.809 176.870 -0.049 0.000 1.078 250 L CA 1.635 56.432 54.840 -0.071 0.000 0.749 250 L CB -0.527 41.523 42.059 -0.014 0.000 0.901 250 L HN 0.371 nan 8.230 nan 0.000 0.433 251 E N 0.055 120.228 120.200 -0.044 0.000 2.106 251 E HA -0.179 4.171 4.350 0.000 0.000 0.192 251 E C 1.526 178.149 176.600 0.038 0.000 0.984 251 E CA 1.164 57.575 56.400 0.017 0.000 0.806 251 E CB -0.123 29.585 29.700 0.013 0.000 0.750 251 E HN 0.569 nan 8.360 nan 0.000 0.458 252 N N -0.228 118.406 118.700 -0.110 0.000 2.398 252 N HA -0.037 4.703 4.740 0.000 0.000 0.188 252 N C 0.720 175.910 175.510 -0.533 0.000 1.122 252 N CA 0.908 53.807 53.050 -0.251 0.000 0.866 252 N CB 0.461 38.840 38.487 -0.180 0.000 0.970 252 N HN 0.103 nan 8.380 nan 0.000 0.462 253 T N -2.674 111.717 114.554 -0.271 0.000 3.170 253 T HA 0.051 4.401 4.350 0.000 0.000 0.288 253 T C 0.702 175.450 174.700 0.080 0.000 0.992 253 T CA -0.550 61.458 62.100 -0.154 0.000 0.909 253 T CB -0.235 68.574 68.868 -0.099 0.000 1.133 253 T HN -0.018 nan 8.240 nan 0.000 0.530 254 T N 1.019 115.701 114.554 0.215 0.000 2.855 254 T HA 0.238 4.588 4.350 0.000 0.000 0.322 254 T C 0.172 175.047 174.700 0.293 0.000 1.088 254 T CA -0.140 62.100 62.100 0.233 0.000 1.104 254 T CB 0.314 69.305 68.868 0.205 0.000 0.996 254 T HN 0.143 nan 8.240 nan 0.000 0.549 255 T N 3.668 118.317 114.554 0.158 0.000 2.723 255 T HA 0.222 4.572 4.350 0.000 0.000 0.297 255 T C 0.503 175.231 174.700 0.047 0.000 0.925 255 T CA -0.658 61.515 62.100 0.121 0.000 1.030 255 T CB 0.225 69.143 68.868 0.083 0.000 0.905 255 T HN 0.418 nan 8.240 nan 0.000 0.502 256 K N 4.044 124.437 120.400 -0.012 0.000 2.382 256 K HA 0.329 4.649 4.320 0.000 0.000 0.275 256 K C 0.285 176.824 176.600 -0.103 0.000 1.009 256 K CA -0.104 56.131 56.287 -0.088 0.000 0.970 256 K CB 1.123 33.523 32.500 -0.167 0.000 0.934 256 K HN 0.499 nan 8.250 nan 0.000 0.479 257 L N 0.428 121.556 121.223 -0.160 0.000 2.704 257 L HA 0.358 4.698 4.340 0.000 0.000 0.218 257 L C 1.419 178.019 176.870 -0.449 0.000 1.767 257 L CA -0.414 54.204 54.840 -0.371 0.000 2.905 257 L CB -0.334 41.413 42.059 -0.521 0.000 2.715 257 L HN 0.730 nan 8.230 nan 0.000 0.759 258 G N -1.023 107.270 108.800 -0.845 0.000 2.582 258 G HA2 0.098 4.058 3.960 0.000 0.000 0.232 258 G HA3 0.098 4.058 3.960 0.000 0.000 0.232 258 G C -1.144 173.800 174.900 0.074 0.000 1.458 258 G CA -0.286 44.627 45.100 -0.311 0.000 1.062 258 G HN 0.463 nan 8.290 nan 0.000 0.566 259 D N -1.226 119.324 120.400 0.251 0.000 2.525 259 D HA 0.110 4.751 4.640 0.000 0.000 0.235 259 D C 1.965 178.469 176.300 0.340 0.000 1.137 259 D CA 0.815 54.991 54.000 0.293 0.000 0.868 259 D CB 0.855 41.881 40.800 0.377 0.000 1.180 259 D HN 0.252 nan 8.370 nan 0.000 0.465 260 S N 3.014 118.838 115.700 0.206 0.000 2.442 260 S HA -0.219 4.252 4.470 0.000 0.000 0.236 260 S C 1.860 176.524 174.600 0.107 0.000 1.007 260 S CA 0.229 58.519 58.200 0.150 0.000 0.965 260 S CB -0.463 62.788 63.200 0.085 0.000 0.773 260 S HN 0.643 nan 8.310 nan 0.000 0.504 261 F N 1.481 121.388 119.950 -0.070 0.000 2.216 261 F HA -0.018 4.509 4.527 0.000 0.000 0.300 261 F C 1.613 177.162 175.800 -0.418 0.000 1.085 261 F CA 1.172 58.995 58.000 -0.295 0.000 1.326 261 F CB -0.135 38.580 39.000 -0.474 0.000 1.027 261 F HN 0.176 nan 8.300 nan 0.000 0.497 262 Y N -3.382 116.993 120.300 0.125 0.000 2.507 262 Y HA 0.100 4.650 4.550 0.000 0.000 0.263 262 Y C 0.899 176.602 175.900 -0.328 0.000 1.093 262 Y CA 0.465 58.504 58.100 -0.103 0.000 1.285 262 Y CB -0.212 38.230 38.460 -0.030 0.000 1.115 262 Y HN 0.000 nan 8.280 nan 0.000 0.533 263 Y N -0.879 119.489 120.300 0.113 0.000 2.563 263 Y HA 0.403 4.953 4.550 0.000 0.000 0.250 263 Y C 1.661 177.568 175.900 0.012 0.000 1.126 263 Y CA -0.209 57.925 58.100 0.056 0.000 1.231 263 Y CB 0.521 39.021 38.460 0.066 0.000 1.288 263 Y HN 0.101 nan 8.280 nan 0.000 0.537 264 G N 1.424 110.284 108.800 0.100 0.000 2.594 264 G HA2 -0.422 3.538 3.960 0.000 0.000 0.297 264 G HA3 -0.422 3.538 3.960 0.000 0.000 0.297 264 G C 0.969 175.917 174.900 0.081 0.000 1.273 264 G CA 0.762 45.896 45.100 0.056 0.000 0.974 264 G HN 0.387 nan 8.290 nan 0.000 0.552 265 K N 1.769 122.205 120.400 0.060 0.000 2.486 265 K HA 0.400 4.720 4.320 0.000 0.000 0.194 265 K C 1.332 177.958 176.600 0.044 0.000 1.033 265 K CA 0.952 57.265 56.287 0.044 0.000 1.004 265 K CB -0.164 32.383 32.500 0.079 0.000 0.798 265 K HN 1.772 nan 8.250 nan 0.000 0.495 266 G N 1.118 109.973 108.800 0.091 0.000 2.466 266 G HA2 -0.179 3.781 3.960 0.000 0.000 0.316 266 G HA3 -0.179 3.781 3.960 0.000 0.000 0.316 266 G C -1.653 173.305 174.900 0.097 0.000 1.270 266 G CA -0.834 44.321 45.100 0.092 0.000 0.982 266 G HN 0.077 nan 8.290 nan 0.000 0.506 267 L N 1.368 122.640 121.223 0.082 0.000 2.331 267 L HA 0.688 5.028 4.340 0.000 0.000 0.278 267 L C 1.198 178.103 176.870 0.058 0.000 1.106 267 L CA -0.475 54.405 54.840 0.065 0.000 0.824 267 L CB 0.470 42.560 42.059 0.052 0.000 1.142 267 L HN 0.901 nan 8.230 nan 0.000 0.443 268 I N 2.009 122.605 120.570 0.043 0.000 2.892 268 I HA 0.268 4.438 4.170 0.000 0.000 0.287 268 I C -0.081 176.047 176.117 0.018 0.000 1.205 268 I CA 0.099 61.421 61.300 0.036 0.000 1.409 268 I CB 0.345 38.365 38.000 0.033 0.000 1.367 268 I HN 0.770 nan 8.210 nan 0.000 0.597 269 N N 4.863 123.566 118.700 0.005 0.000 2.609 269 N HA 0.142 4.882 4.740 0.000 0.000 0.268 269 N C -0.123 175.367 175.510 -0.033 0.000 1.106 269 N CA -0.610 52.424 53.050 -0.027 0.000 0.823 269 N CB 1.799 40.254 38.487 -0.052 0.000 1.263 269 N HN 0.677 nan 8.380 nan 0.000 0.533 270 V N 3.524 123.423 119.914 -0.025 0.000 2.667 270 V HA -0.121 3.999 4.120 0.000 0.000 0.252 270 V C 2.169 178.252 176.094 -0.019 0.000 1.065 270 V CA 2.101 64.394 62.300 -0.012 0.000 1.083 270 V CB -0.291 31.530 31.823 -0.003 0.000 0.692 270 V HN 0.785 nan 8.190 nan 0.000 0.468 271 Q N 0.048 119.819 119.800 -0.048 0.000 2.030 271 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 271 Q C 2.207 178.188 176.000 -0.032 0.000 0.986 271 Q CA 2.415 58.189 55.803 -0.048 0.000 0.843 271 Q CB -0.395 28.296 28.738 -0.078 0.000 0.904 271 Q HN 0.691 nan 8.270 nan 0.000 0.420 272 A N 0.530 123.306 122.820 -0.073 0.000 1.930 272 A HA -0.044 4.276 4.320 0.000 0.000 0.217 272 A C 2.245 179.873 177.584 0.073 0.000 1.175 272 A CA 1.515 53.534 52.037 -0.030 0.000 0.627 272 A CB -0.840 18.101 19.000 -0.098 0.000 0.815 272 A HN 0.572 nan 8.150 nan 0.000 0.443 273 A N -0.342 122.493 122.820 0.024 0.000 1.969 273 A HA 0.244 4.564 4.320 0.000 0.000 0.218 273 A C 2.196 179.906 177.584 0.210 0.000 1.169 273 A CA 1.704 53.740 52.037 -0.003 0.000 0.635 273 A CB -0.639 18.347 19.000 -0.024 0.000 0.810 273 A HN 1.067 nan 8.150 nan 0.000 0.445 274 A N -1.223 121.697 122.820 0.165 0.000 2.278 274 A HA 0.248 4.568 4.320 0.000 0.000 0.212 274 A C 0.952 178.647 177.584 0.186 0.000 1.213 274 A CA -0.110 52.030 52.037 0.171 0.000 0.840 274 A CB -0.083 18.936 19.000 0.032 0.000 0.866 274 A HN 0.462 nan 8.150 nan 0.000 0.489 275 Q N -0.522 119.386 119.800 0.181 0.000 2.318 275 Q HA 0.168 4.508 4.340 0.000 0.000 0.222 275 Q C 0.645 176.641 176.000 -0.007 0.000 1.003 275 Q CA -0.372 55.448 55.803 0.028 0.000 0.936 275 Q CB 0.230 29.002 28.738 0.056 0.000 1.204 275 Q HN 0.550 nan 8.270 nan 0.000 0.524 276 H N 0.094 119.126 119.070 -0.063 0.000 2.321 276 H HA -0.048 4.508 4.556 0.000 0.000 0.300 276 H C 0.102 174.975 175.328 -0.758 0.000 1.087 276 H CA 1.221 57.061 56.048 -0.347 0.000 1.319 276 H CB 0.151 29.611 29.762 -0.503 0.000 1.379 276 H HN 0.483 nan 8.280 nan 0.000 0.501 277 H N -0.522 118.474 119.070 -0.124 0.000 2.466 277 H HA 0.341 4.897 4.556 0.000 0.000 0.338 277 H C -0.455 174.773 175.328 -0.167 0.000 1.091 277 H CA -0.432 55.505 56.048 -0.185 0.000 1.207 277 H CB 1.046 30.823 29.762 0.025 0.000 1.466 277 H HN 0.270 nan 8.280 nan 0.000 0.493 278 H N 3.035 122.201 119.070 0.159 0.000 2.466 278 H HA 0.319 4.875 4.556 0.000 0.000 0.338 278 H C -0.220 175.132 175.328 0.040 0.000 1.091 278 H CA -0.835 55.222 56.048 0.015 0.000 1.207 278 H CB 1.079 30.811 29.762 -0.051 0.000 1.466 278 H HN 0.726 nan 8.280 nan 0.000 0.493 279 H N 0.349 119.469 119.070 0.084 0.000 3.017 279 H HA 0.261 4.818 4.556 0.000 0.000 0.346 279 H C -0.951 174.321 175.328 -0.092 0.000 1.286 279 H CA -1.008 55.002 56.048 -0.065 0.000 1.120 279 H CB 0.941 30.674 29.762 -0.048 0.000 1.860 279 H HN 0.612 nan 8.280 nan 0.000 0.542 280 H N 1.028 120.197 119.070 0.165 0.000 2.629 280 H HA 0.223 4.779 4.556 0.000 0.000 0.357 280 H C 0.314 175.708 175.328 0.110 0.000 1.121 280 H CA 0.165 56.292 56.048 0.132 0.000 1.406 280 H CB 0.965 30.785 29.762 0.095 0.000 1.456 280 H HN 0.545 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.192 119.070 0.203 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.140 56.048 0.154 0.000 1.023 281 H CB 0.000 29.819 29.762 0.095 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496