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 1y7i_1_B DATA FIRST_RESID 3 DATA SEQUENCE EGKHFVLVHG ACHGGWSWYK LKPLLEAAGH KVTALDLAAS GTDLRKIEEL DATA SEQUENCE RTLYDYTLPL XELXESLSAD EKVILVGHSL GGXNLGLAXE KYPQKIYAAV DATA SEQUENCE FLAAFXPDSV HNSSFVLEQY NERTPAENWL DTQFLPYGSP EEPLTSXFFG DATA SEQUENCE PKFLAHKLYQ LCSPEDLALA SSLVRPSSLF XEDLSKAKYF TDERFGSVKR DATA SEQUENCE VYIVCTEDKG IPEEFQRWQI DNIGVTEAIE IKGADHXAXL CEPQKLCASL DATA SEQUENCE LEIAHKYNLE HH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.673 176.600 0.121 0.000 1.382 3 E CA 0.000 56.467 56.400 0.112 0.000 0.976 3 E CB 0.000 29.750 29.700 0.084 0.000 0.812 4 G N 1.562 110.389 108.800 0.045 0.000 2.594 4 G HA2 0.340 4.305 3.960 0.009 0.000 0.243 4 G HA3 0.340 4.305 3.960 0.009 0.000 0.243 4 G C -0.280 174.749 174.900 0.215 0.000 1.229 4 G CA 0.055 45.177 45.100 0.038 0.000 0.843 4 G HN -0.086 nan 8.290 nan 0.000 0.578 5 K N -0.704 119.974 120.400 0.463 0.000 2.443 5 K HA 0.280 4.606 4.320 0.009 0.000 0.251 5 K C -1.193 175.442 176.600 0.058 0.000 0.972 5 K CA -0.791 55.559 56.287 0.106 0.000 0.833 5 K CB 2.190 34.503 32.500 -0.312 0.000 1.317 5 K HN 0.782 nan 8.250 nan 0.000 0.441 6 H N 1.548 120.501 119.070 -0.194 0.000 2.581 6 H HA 0.341 4.901 4.556 0.008 0.000 0.308 6 H C -1.013 174.132 175.328 -0.305 0.000 1.040 6 H CA -0.582 55.375 56.048 -0.152 0.000 1.231 6 H CB 0.283 29.982 29.762 -0.106 0.000 1.396 6 H HN 0.233 nan 8.280 nan 0.000 0.467 7 F N 4.780 124.756 119.950 0.044 0.000 2.411 7 F HA 0.182 4.719 4.527 0.016 0.000 0.355 7 F C -0.119 175.500 175.800 -0.301 0.000 1.117 7 F CA -0.579 57.307 58.000 -0.189 0.000 1.139 7 F CB 1.301 40.182 39.000 -0.199 0.000 1.120 7 F HN 0.254 nan 8.300 nan 0.000 0.493 8 V N 6.034 125.784 119.914 -0.274 0.000 2.333 8 V HA 0.286 4.412 4.120 0.009 0.000 0.274 8 V C -0.019 175.861 176.094 -0.356 0.000 1.028 8 V CA -0.698 61.404 62.300 -0.330 0.000 0.851 8 V CB 0.922 32.517 31.823 -0.381 0.000 1.000 8 V HN 0.500 nan 8.190 nan 0.000 0.456 9 L N 5.792 126.721 121.223 -0.489 0.000 2.276 9 L HA 0.571 4.917 4.340 0.009 0.000 0.286 9 L C -0.465 176.115 176.870 -0.484 0.000 1.061 9 L CA -0.593 53.699 54.840 -0.913 0.000 0.807 9 L CB 1.519 42.473 42.059 -1.842 0.000 1.177 9 L HN 0.328 nan 8.230 nan 0.000 0.429 10 V N 2.425 122.227 119.914 -0.187 0.000 2.326 10 V HA 0.192 4.318 4.120 0.009 0.000 0.281 10 V C -0.003 176.299 176.094 0.347 0.000 1.015 10 V CA -0.887 61.431 62.300 0.030 0.000 0.823 10 V CB 0.804 32.559 31.823 -0.113 0.000 1.009 10 V HN 0.826 nan 8.190 nan 0.000 0.436 11 H N 2.651 122.031 119.070 0.517 0.000 2.801 11 H HA 0.601 5.162 4.556 0.008 0.000 0.377 11 H C 0.686 176.157 175.328 0.239 0.000 1.304 11 H CA 0.399 56.636 56.048 0.316 0.000 1.451 11 H CB 0.494 30.335 29.762 0.131 0.000 1.474 11 H HN 0.631 nan 8.280 nan 0.000 0.620 12 G N -0.757 108.254 108.800 0.350 0.000 2.531 12 G HA2 0.486 4.451 3.960 0.009 0.000 0.281 12 G HA3 0.486 4.451 3.960 0.009 0.000 0.281 12 G C -0.529 174.720 174.900 0.581 0.000 1.382 12 G CA -0.734 44.546 45.100 0.300 0.000 1.045 12 G HN 0.982 nan 8.290 nan 0.000 0.533 13 A N -2.207 120.945 122.820 0.553 0.000 2.477 13 A HA 0.448 4.774 4.320 0.009 0.000 0.246 13 A C 1.238 179.143 177.584 0.534 0.000 1.078 13 A CA 0.588 52.934 52.037 0.515 0.000 0.770 13 A CB -0.708 18.529 19.000 0.395 0.000 1.011 13 A HN 1.720 nan 8.150 nan 0.000 0.494 14 C N 0.337 119.827 119.300 0.316 0.000 4.784 14 C HA -0.150 4.316 4.460 0.009 0.000 0.261 14 C C 0.836 175.997 174.990 0.284 0.000 1.492 14 C CA 1.401 60.559 59.018 0.233 0.000 1.622 14 C CB -3.263 24.489 27.740 0.021 0.000 1.855 14 C HN 1.053 nan 8.230 nan 0.000 0.662 15 H N -0.717 118.500 119.070 0.245 0.000 2.915 15 H HA 0.745 5.306 4.556 0.008 0.000 0.298 15 H C 0.696 175.716 175.328 -0.513 0.000 1.516 15 H CA 0.872 56.937 56.048 0.029 0.000 1.480 15 H CB 0.712 30.399 29.762 -0.126 0.000 1.847 15 H HN 0.447 nan 8.280 nan 0.000 0.806 16 G N -1.901 106.437 108.800 -0.770 0.000 2.749 16 G HA2 0.392 4.358 3.960 0.009 0.000 0.300 16 G HA3 0.392 4.358 3.960 0.009 0.000 0.300 16 G C 0.773 175.405 174.900 -0.446 0.000 1.352 16 G CA -0.343 44.272 45.100 -0.808 0.000 0.789 16 G HN 0.712 nan 8.290 nan 0.000 0.509 17 G N -0.048 108.805 108.800 0.089 0.000 2.462 17 G HA2 -0.174 3.792 3.960 0.009 0.000 0.220 17 G HA3 -0.174 3.792 3.960 0.009 0.000 0.220 17 G C 1.513 176.573 174.900 0.267 0.000 1.121 17 G CA 1.549 46.838 45.100 0.316 0.000 0.758 17 G HN 0.746 nan 8.290 nan 0.000 0.559 18 W N 0.959 122.387 121.300 0.214 0.000 2.387 18 W HA -0.030 4.632 4.660 0.002 0.000 0.272 18 W C 1.695 178.375 176.519 0.267 0.000 1.224 18 W CA 0.756 58.212 57.345 0.185 0.000 1.210 18 W CB -1.128 28.371 29.460 0.065 0.000 1.125 18 W HN 0.201 nan 8.180 nan 0.000 0.572 19 S N 0.384 115.721 115.700 -0.606 0.000 2.419 19 S HA -0.175 4.300 4.470 0.009 0.000 0.235 19 S C 0.817 175.202 174.600 -0.358 0.000 1.019 19 S CA 1.851 59.623 58.200 -0.713 0.000 0.982 19 S CB -0.595 61.936 63.200 -1.115 0.000 0.789 19 S HN 0.484 nan 8.310 nan 0.000 0.490 20 W N 0.996 122.293 121.300 -0.005 0.000 3.330 20 W HA 0.253 4.913 4.660 -0.000 0.000 0.348 20 W C 1.437 177.972 176.519 0.027 0.000 1.205 20 W CA -1.012 56.310 57.345 -0.039 0.000 1.841 20 W CB -0.933 28.497 29.460 -0.049 0.000 1.084 20 W HN 0.492 nan 8.180 nan 0.000 0.665 21 Y N 0.381 120.805 120.300 0.206 0.000 2.384 21 Y HA -0.137 4.418 4.550 0.008 0.000 0.289 21 Y C 1.716 177.687 175.900 0.120 0.000 1.152 21 Y CA 1.362 59.567 58.100 0.174 0.000 1.258 21 Y CB -0.605 37.971 38.460 0.194 0.000 0.979 21 Y HN -0.068 nan 8.280 nan 0.000 0.549 22 K N -0.116 119.996 120.400 -0.481 0.000 2.211 22 K HA 0.043 4.368 4.320 0.009 0.000 0.201 22 K C 1.789 178.303 176.600 -0.143 0.000 1.052 22 K CA 0.924 56.979 56.287 -0.387 0.000 0.973 22 K CB -0.048 32.148 32.500 -0.507 0.000 0.766 22 K HN 0.322 nan 8.250 nan 0.000 0.466 23 L N 1.785 122.968 121.223 -0.067 0.000 2.162 23 L HA -0.004 4.342 4.340 0.009 0.000 0.205 23 L C 2.151 179.007 176.870 -0.024 0.000 1.086 23 L CA 1.618 56.440 54.840 -0.031 0.000 0.778 23 L CB -0.214 41.869 42.059 0.040 0.000 0.928 23 L HN -0.069 nan 8.230 nan 0.000 0.446 24 K N -0.173 120.249 120.400 0.037 0.000 2.034 24 K HA -0.192 4.134 4.320 0.009 0.000 0.214 24 K C -0.514 176.103 176.600 0.028 0.000 1.051 24 K CA 2.329 58.637 56.287 0.035 0.000 0.931 24 K CB -1.088 31.473 32.500 0.102 0.000 0.715 24 K HN 0.297 nan 8.250 nan 0.000 0.446 25 P HA -0.150 nan 4.420 nan 0.000 0.216 25 P C 1.048 178.355 177.300 0.013 0.000 1.150 25 P CA 0.966 64.086 63.100 0.034 0.000 0.837 25 P CB 0.087 31.811 31.700 0.040 0.000 0.786 26 L N -1.361 119.856 121.223 -0.011 0.000 2.017 26 L HA -0.137 4.208 4.340 0.009 0.000 0.208 26 L C 2.447 179.308 176.870 -0.015 0.000 1.073 26 L CA 1.759 56.585 54.840 -0.023 0.000 0.745 26 L CB -1.756 40.272 42.059 -0.051 0.000 0.894 26 L HN -0.059 nan 8.230 nan 0.000 0.432 27 L N -1.038 120.158 121.223 -0.044 0.000 2.083 27 L HA -0.198 4.148 4.340 0.009 0.000 0.209 27 L C 2.450 179.386 176.870 0.111 0.000 1.083 27 L CA 1.086 55.913 54.840 -0.021 0.000 0.752 27 L CB -0.484 41.470 42.059 -0.176 0.000 0.899 27 L HN 0.362 nan 8.230 nan 0.000 0.433 28 E N 0.176 120.419 120.200 0.072 0.000 2.106 28 E HA -0.168 4.188 4.350 0.009 0.000 0.192 28 E C 2.273 178.903 176.600 0.050 0.000 0.984 28 E CA 1.011 57.457 56.400 0.078 0.000 0.806 28 E CB -0.135 29.598 29.700 0.056 0.000 0.750 28 E HN 0.487 nan 8.360 nan 0.000 0.458 29 A N 1.293 124.135 122.820 0.036 0.000 2.067 29 A HA 0.013 4.339 4.320 0.009 0.000 0.219 29 A C 2.208 179.802 177.584 0.017 0.000 1.158 29 A CA 1.262 53.311 52.037 0.020 0.000 0.661 29 A CB -0.246 18.762 19.000 0.014 0.000 0.801 29 A HN 0.243 nan 8.150 nan 0.000 0.452 30 A N -1.599 121.250 122.820 0.047 0.000 2.251 30 A HA 0.430 4.756 4.320 0.009 0.000 0.209 30 A C 1.593 179.131 177.584 -0.077 0.000 1.187 30 A CA 1.019 53.086 52.037 0.050 0.000 0.823 30 A CB -0.894 18.216 19.000 0.183 0.000 0.846 30 A HN 1.817 nan 8.150 nan 0.000 0.486 31 G N -0.829 107.925 108.800 -0.077 0.000 2.142 31 G HA2 -0.180 3.786 3.960 0.009 0.000 0.225 31 G HA3 -0.180 3.786 3.960 0.009 0.000 0.225 31 G C -0.088 174.665 174.900 -0.246 0.000 1.015 31 G CA 0.221 45.223 45.100 -0.164 0.000 0.716 31 G HN 0.666 nan 8.290 nan 0.000 0.508 32 H N -0.562 118.564 119.070 0.092 0.000 2.651 32 H HA 0.561 5.120 4.556 0.005 0.000 0.353 32 H C 0.118 175.515 175.328 0.116 0.000 1.178 32 H CA -0.438 55.696 56.048 0.144 0.000 1.224 32 H CB 1.847 31.799 29.762 0.315 0.000 1.702 32 H HN 0.261 nan 8.280 nan 0.000 0.550 33 K N 1.182 121.734 120.400 0.253 0.000 2.130 33 K HA 0.489 4.815 4.320 0.009 0.000 0.268 33 K C -1.304 175.450 176.600 0.257 0.000 0.983 33 K CA -0.544 55.810 56.287 0.112 0.000 0.893 33 K CB 0.898 33.322 32.500 -0.126 0.000 1.066 33 K HN 0.227 nan 8.250 nan 0.000 0.450 34 V N 2.647 122.668 119.914 0.178 0.000 2.686 34 V HA 0.303 4.429 4.120 0.009 0.000 0.306 34 V C -1.005 175.176 176.094 0.145 0.000 1.065 34 V CA -0.810 61.606 62.300 0.193 0.000 0.894 34 V CB 2.210 34.087 31.823 0.090 0.000 1.004 34 V HN 0.882 nan 8.190 nan 0.000 0.424 35 T N 3.892 118.533 114.554 0.144 0.000 2.815 35 T HA 0.609 4.964 4.350 0.009 0.000 0.289 35 T C 0.031 174.710 174.700 -0.035 0.000 1.000 35 T CA -0.220 61.937 62.100 0.094 0.000 0.958 35 T CB 1.475 70.438 68.868 0.159 0.000 0.944 35 T HN 0.873 nan 8.240 nan 0.000 0.442 36 A N 4.788 127.610 122.820 0.003 0.000 2.838 36 A HA 0.539 4.865 4.320 0.009 0.000 0.337 36 A C 0.351 178.002 177.584 0.112 0.000 1.383 36 A CA -0.530 51.509 52.037 0.003 0.000 0.985 36 A CB -0.255 18.829 19.000 0.140 0.000 1.157 36 A HN 0.890 nan 8.150 nan 0.000 0.497 37 L N 0.863 122.123 121.223 0.062 0.000 2.499 37 L HA 0.073 4.418 4.340 0.009 0.000 0.281 37 L C -0.306 176.695 176.870 0.218 0.000 1.234 37 L CA 0.152 55.047 54.840 0.092 0.000 0.839 37 L CB 0.552 42.611 42.059 0.000 0.000 1.104 37 L HN 0.499 nan 8.230 nan 0.000 0.500 38 D N 2.801 123.314 120.400 0.189 0.000 2.303 38 D HA 0.397 5.042 4.640 0.009 0.000 0.236 38 D C -0.114 176.319 176.300 0.222 0.000 1.068 38 D CA -0.272 53.887 54.000 0.264 0.000 0.830 38 D CB 1.417 42.330 40.800 0.189 0.000 1.109 38 D HN 0.236 nan 8.370 nan 0.000 0.496 39 L N 1.041 122.483 121.223 0.365 0.000 2.482 39 L HA 0.470 4.816 4.340 0.009 0.000 0.242 39 L C 0.952 177.914 176.870 0.154 0.000 1.210 39 L CA -0.998 53.877 54.840 0.057 0.000 0.819 39 L CB 0.328 42.187 42.059 -0.333 0.000 1.203 39 L HN 0.347 nan 8.230 nan 0.000 0.495 40 A N 0.755 123.642 122.820 0.111 0.000 2.540 40 A HA 0.367 4.693 4.320 0.009 0.000 0.239 40 A C 0.968 178.752 177.584 0.334 0.000 1.061 40 A CA 0.370 52.535 52.037 0.212 0.000 0.758 40 A CB -0.184 18.940 19.000 0.207 0.000 0.991 40 A HN 1.288 nan 8.150 nan 0.000 0.502 41 A N 2.192 125.140 122.820 0.212 0.000 2.826 41 A HA -0.069 4.257 4.320 0.009 0.000 0.274 41 A C 0.628 178.332 177.584 0.201 0.000 1.443 41 A CA 1.227 53.365 52.037 0.167 0.000 0.833 41 A CB -2.325 16.753 19.000 0.130 0.000 1.023 41 A HN 1.590 nan 8.150 nan 0.000 0.600 42 S N -1.880 113.963 115.700 0.239 0.000 2.599 42 S HA 0.821 5.297 4.470 0.009 0.000 0.294 42 S C 1.229 175.928 174.600 0.167 0.000 1.094 42 S CA 0.201 58.534 58.200 0.222 0.000 0.931 42 S CB 1.756 65.151 63.200 0.324 0.000 1.093 42 S HN 2.354 nan 8.310 nan 0.000 0.488 43 G N 2.094 111.004 108.800 0.183 0.000 2.634 43 G HA2 -0.359 3.607 3.960 0.009 0.000 0.318 43 G HA3 -0.359 3.607 3.960 0.009 0.000 0.318 43 G C 0.743 175.732 174.900 0.149 0.000 1.207 43 G CA 1.076 46.333 45.100 0.261 0.000 0.987 43 G HN 1.455 nan 8.290 nan 0.000 0.547 44 T N -1.420 113.210 114.554 0.128 0.000 3.134 44 T HA 0.444 4.800 4.350 0.009 0.000 0.260 44 T C 0.336 175.077 174.700 0.069 0.000 1.027 44 T CA 0.973 63.117 62.100 0.073 0.000 0.913 44 T CB 0.413 69.316 68.868 0.058 0.000 1.046 44 T HN 0.675 nan 8.240 nan 0.000 0.553 45 D N 1.319 121.773 120.400 0.090 0.000 2.450 45 D HA 0.111 4.757 4.640 0.009 0.000 0.247 45 D C 1.095 177.430 176.300 0.059 0.000 1.162 45 D CA -0.189 53.859 54.000 0.080 0.000 0.879 45 D CB 0.536 41.400 40.800 0.106 0.000 1.163 45 D HN 0.197 nan 8.370 nan 0.000 0.472 46 L N 2.691 123.940 121.223 0.044 0.000 2.610 46 L HA 0.085 4.430 4.340 0.009 0.000 0.232 46 L C 1.395 178.280 176.870 0.026 0.000 1.149 46 L CA 0.216 55.072 54.840 0.028 0.000 0.872 46 L CB -0.369 41.703 42.059 0.021 0.000 0.992 46 L HN 0.309 nan 8.230 nan 0.000 0.447 47 R N 0.413 120.938 120.500 0.042 0.000 2.679 47 R HA 0.218 4.564 4.340 0.009 0.000 0.269 47 R C -0.206 176.109 176.300 0.026 0.000 1.076 47 R CA -0.168 55.957 56.100 0.043 0.000 1.160 47 R CB 0.659 31.000 30.300 0.068 0.000 1.054 47 R HN -0.126 nan 8.270 nan 0.000 0.507 48 K N 1.170 121.575 120.400 0.008 0.000 2.156 48 K HA 0.149 4.475 4.320 0.009 0.000 0.250 48 K C 0.687 177.256 176.600 -0.051 0.000 0.955 48 K CA -0.556 55.709 56.287 -0.037 0.000 0.855 48 K CB 0.971 33.437 32.500 -0.057 0.000 1.101 48 K HN 0.347 nan 8.250 nan 0.000 0.434 49 I N 1.565 122.052 120.570 -0.138 0.000 2.315 49 I HA -0.170 4.006 4.170 0.009 0.000 0.248 49 I C 0.801 176.713 176.117 -0.343 0.000 1.117 49 I CA 1.716 62.889 61.300 -0.212 0.000 1.404 49 I CB -0.081 37.717 38.000 -0.337 0.000 1.071 49 I HN 0.665 nan 8.210 nan 0.000 0.419 50 E N 0.272 120.227 120.200 -0.408 0.000 2.463 50 E HA -0.199 4.156 4.350 0.009 0.000 0.201 50 E C 1.851 178.481 176.600 0.049 0.000 1.045 50 E CA 0.695 56.894 56.400 -0.335 0.000 0.872 50 E CB -0.281 29.325 29.700 -0.156 0.000 0.797 50 E HN 0.615 nan 8.360 nan 0.000 0.538 51 E N -0.208 120.012 120.200 0.034 0.000 2.447 51 E HA 0.061 4.416 4.350 0.009 0.000 0.195 51 E C -0.301 176.397 176.600 0.163 0.000 1.028 51 E CA -0.040 56.419 56.400 0.099 0.000 0.876 51 E CB 0.384 30.122 29.700 0.064 0.000 0.885 51 E HN 0.186 nan 8.360 nan 0.000 0.500 52 L N 0.912 122.267 121.223 0.220 0.000 2.295 52 L HA 0.426 4.772 4.340 0.009 0.000 0.285 52 L C 0.929 178.082 176.870 0.472 0.000 1.035 52 L CA -0.378 54.653 54.840 0.318 0.000 0.806 52 L CB 1.498 43.791 42.059 0.389 0.000 1.214 52 L HN -0.039 nan 8.230 nan 0.000 0.426 53 R N 0.249 120.962 120.500 0.353 0.000 2.369 53 R HA 0.163 4.508 4.340 0.009 0.000 0.210 53 R C 0.296 176.803 176.300 0.346 0.000 0.881 53 R CA 0.248 56.554 56.100 0.343 0.000 1.031 53 R CB 0.870 31.287 30.300 0.195 0.000 1.184 53 R HN 0.758 nan 8.270 nan 0.000 0.581 54 T N -2.457 112.167 114.554 0.117 0.000 2.864 54 T HA 0.254 4.610 4.350 0.009 0.000 0.289 54 T C 0.620 174.912 174.700 -0.680 0.000 1.082 54 T CA -0.874 61.183 62.100 -0.073 0.000 1.009 54 T CB 1.697 70.588 68.868 0.038 0.000 1.234 54 T HN -0.062 nan 8.240 nan 0.000 0.526 55 L N 0.217 121.152 121.223 -0.480 0.000 2.083 55 L HA 0.085 4.430 4.340 0.009 0.000 0.209 55 L C 2.236 178.961 176.870 -0.242 0.000 1.083 55 L CA 1.649 56.215 54.840 -0.457 0.000 0.752 55 L CB -1.267 40.772 42.059 -0.033 0.000 0.899 55 L HN 0.835 nan 8.230 nan 0.000 0.433 56 Y N 0.506 120.643 120.300 -0.272 0.000 2.128 56 Y HA -0.299 4.258 4.550 0.010 0.000 0.284 56 Y C 2.243 178.070 175.900 -0.122 0.000 1.154 56 Y CA 2.174 60.158 58.100 -0.193 0.000 1.149 56 Y CB -0.285 38.055 38.460 -0.200 0.000 0.976 56 Y HN 0.327 nan 8.280 nan 0.000 0.505 57 D N -0.927 119.490 120.400 0.028 0.000 2.149 57 D HA -0.241 4.404 4.640 0.009 0.000 0.198 57 D C 1.845 178.137 176.300 -0.014 0.000 0.990 57 D CA 1.613 55.630 54.000 0.028 0.000 0.839 57 D CB -0.705 40.148 40.800 0.089 0.000 0.948 57 D HN 0.481 nan 8.370 nan 0.000 0.460 58 Y N 1.501 121.665 120.300 -0.226 0.000 2.263 58 Y HA -0.088 4.468 4.550 0.009 0.000 0.292 58 Y C 2.029 177.866 175.900 -0.106 0.000 1.130 58 Y CA 1.221 59.254 58.100 -0.113 0.000 1.179 58 Y CB -0.294 38.079 38.460 -0.144 0.000 0.998 58 Y HN -0.143 nan 8.280 nan 0.000 0.532 59 T N 1.305 115.690 114.554 -0.281 0.000 3.100 59 T HA -0.041 4.315 4.350 0.009 0.000 0.253 59 T C 1.813 176.294 174.700 -0.365 0.000 1.118 59 T CA 0.594 62.483 62.100 -0.352 0.000 1.058 59 T CB -0.364 68.349 68.868 -0.258 0.000 0.953 59 T HN 0.229 nan 8.240 nan 0.000 0.515 60 L N 2.489 123.463 121.223 -0.415 0.000 2.034 60 L HA -0.112 4.233 4.340 0.009 0.000 0.217 60 L C -0.945 175.794 176.870 -0.218 0.000 1.077 60 L CA 2.254 56.859 54.840 -0.391 0.000 0.769 60 L CB -1.287 40.621 42.059 -0.251 0.000 0.890 60 L HN 0.131 nan 8.230 nan 0.000 0.435 61 P HA -0.137 nan 4.420 nan 0.000 0.216 61 P C 1.182 178.408 177.300 -0.125 0.000 1.150 61 P CA 0.982 64.020 63.100 -0.104 0.000 0.837 61 P CB 0.013 31.675 31.700 -0.064 0.000 0.786 68 S N 0.343 115.960 115.700 -0.138 0.000 2.481 68 S HA 0.207 4.682 4.470 0.009 0.000 0.231 68 S C 0.713 175.263 174.600 -0.084 0.000 0.996 68 S CA -0.018 58.134 58.200 -0.081 0.000 0.942 68 S CB -0.342 62.820 63.200 -0.064 0.000 0.768 68 S HN 0.261 nan 8.310 nan 0.000 0.520 69 L N 2.179 123.322 121.223 -0.132 0.000 2.514 69 L HA 0.095 4.441 4.340 0.009 0.000 0.280 69 L C 0.913 177.741 176.870 -0.070 0.000 1.223 69 L CA -0.313 54.463 54.840 -0.106 0.000 0.864 69 L CB 0.370 42.333 42.059 -0.160 0.000 1.118 69 L HN 0.163 nan 8.230 nan 0.000 0.494 70 S N 1.760 117.430 115.700 -0.050 0.000 2.600 70 S HA 0.263 4.739 4.470 0.009 0.000 0.265 70 S C 1.168 175.748 174.600 -0.034 0.000 1.325 70 S CA 0.033 58.213 58.200 -0.034 0.000 1.002 70 S CB 1.445 64.629 63.200 -0.027 0.000 0.921 70 S HN 0.679 nan 8.310 nan 0.000 0.554 71 A N 1.820 124.628 122.820 -0.019 0.000 1.933 71 A HA -0.075 4.251 4.320 0.009 0.000 0.218 71 A C 1.446 179.018 177.584 -0.021 0.000 1.175 71 A CA 1.793 53.822 52.037 -0.013 0.000 0.628 71 A CB -0.572 18.427 19.000 -0.002 0.000 0.814 71 A HN 0.937 nan 8.150 nan 0.000 0.444 72 D N -0.828 119.560 120.400 -0.020 0.000 2.491 72 D HA 0.097 4.743 4.640 0.009 0.000 0.228 72 D C 0.017 176.300 176.300 -0.028 0.000 1.183 72 D CA -0.128 53.862 54.000 -0.017 0.000 0.827 72 D CB -0.188 40.608 40.800 -0.005 0.000 0.989 72 D HN 0.529 nan 8.370 nan 0.000 0.494 73 E N 0.698 120.865 120.200 -0.054 0.000 2.185 73 E HA 0.313 4.668 4.350 0.009 0.000 0.261 73 E C -0.891 175.617 176.600 -0.154 0.000 0.879 73 E CA -0.649 55.711 56.400 -0.068 0.000 0.756 73 E CB 1.307 30.981 29.700 -0.043 0.000 1.152 73 E HN -0.047 nan 8.360 nan 0.000 0.416 74 K N 1.762 122.013 120.400 -0.248 0.000 2.306 74 K HA 0.640 4.965 4.320 0.009 0.000 0.236 74 K C -0.711 175.614 176.600 -0.458 0.000 1.013 74 K CA -0.967 55.002 56.287 -0.530 0.000 0.857 74 K CB 2.140 33.932 32.500 -1.180 0.000 1.214 74 K HN 0.387 nan 8.250 nan 0.000 0.449 75 V N -2.237 117.361 119.914 -0.525 0.000 3.181 75 V HA 0.616 4.741 4.120 0.009 0.000 0.308 75 V C -0.978 174.905 176.094 -0.353 0.000 1.214 75 V CA -1.091 60.975 62.300 -0.390 0.000 1.053 75 V CB 1.711 33.258 31.823 -0.460 0.000 1.069 75 V HN 0.657 nan 8.190 nan 0.000 0.441 76 I N 1.987 122.333 120.570 -0.374 0.000 2.389 76 I HA 0.467 4.643 4.170 0.009 0.000 0.288 76 I C -0.694 175.258 176.117 -0.275 0.000 0.999 76 I CA -0.487 60.617 61.300 -0.327 0.000 1.129 76 I CB 1.708 39.422 38.000 -0.477 0.000 1.288 76 I HN 0.462 nan 8.210 nan 0.000 0.444 77 L N 6.953 128.031 121.223 -0.241 0.000 2.312 77 L HA 0.561 4.906 4.340 0.009 0.000 0.281 77 L C -0.644 176.074 176.870 -0.254 0.000 1.070 77 L CA -0.788 53.900 54.840 -0.254 0.000 0.805 77 L CB 1.674 43.580 42.059 -0.255 0.000 1.174 77 L HN 0.274 nan 8.230 nan 0.000 0.434 78 V N 1.873 121.624 119.914 -0.272 0.000 2.482 78 V HA 0.562 4.687 4.120 0.009 0.000 0.295 78 V C 0.232 176.191 176.094 -0.226 0.000 1.026 78 V CA -0.539 61.599 62.300 -0.269 0.000 0.856 78 V CB 1.576 33.216 31.823 -0.306 0.000 1.001 78 V HN 0.867 nan 8.190 nan 0.000 0.424 79 G N 1.989 110.665 108.800 -0.208 0.000 2.487 79 G HA2 0.493 4.458 3.960 0.009 0.000 0.314 79 G HA3 0.493 4.458 3.960 0.009 0.000 0.314 79 G C -0.907 174.061 174.900 0.113 0.000 1.267 79 G CA -0.412 44.657 45.100 -0.052 0.000 0.937 79 G HN 0.801 nan 8.290 nan 0.000 0.481 80 H N 2.810 121.966 119.070 0.142 0.000 2.562 80 H HA 0.357 4.920 4.556 0.013 0.000 0.314 80 H C 1.371 176.718 175.328 0.032 0.000 1.079 80 H CA 0.296 56.359 56.048 0.025 0.000 1.349 80 H CB 1.115 30.812 29.762 -0.109 0.000 1.432 80 H HN 0.891 nan 8.280 nan 0.000 0.479 81 S N 3.439 118.950 115.700 -0.314 0.000 4.149 81 S HA -0.401 4.074 4.470 0.009 0.000 0.539 81 S C 1.448 176.126 174.600 0.131 0.000 1.811 81 S CA 1.394 59.454 58.200 -0.234 0.000 4.174 81 S CB -1.080 61.928 63.200 -0.320 0.000 0.756 81 S HN 0.597 nan 8.310 nan 0.000 0.470 82 L N 3.627 125.040 121.223 0.317 0.000 2.187 82 L HA 0.197 4.542 4.340 0.009 0.000 0.213 82 L C 2.618 179.715 176.870 0.379 0.000 1.100 82 L CA 2.531 57.677 54.840 0.511 0.000 0.765 82 L CB -1.441 40.931 42.059 0.520 0.000 0.904 82 L HN 0.830 nan 8.230 nan 0.000 0.437 83 G N -0.728 108.217 108.800 0.242 0.000 2.479 83 G HA2 -0.126 3.840 3.960 0.009 0.000 0.220 83 G HA3 -0.126 3.840 3.960 0.009 0.000 0.220 83 G C 0.965 175.953 174.900 0.147 0.000 1.115 83 G CA 0.524 45.709 45.100 0.142 0.000 0.757 83 G HN 0.649 nan 8.290 nan 0.000 0.560 87 L N 1.879 123.139 121.223 0.061 0.000 2.042 87 L HA 0.071 4.416 4.340 0.009 0.000 0.210 87 L C 2.431 179.393 176.870 0.154 0.000 1.076 87 L CA 2.288 57.142 54.840 0.024 0.000 0.749 87 L CB -1.009 40.965 42.059 -0.142 0.000 0.893 87 L HN 0.410 nan 8.230 nan 0.000 0.432 88 G N -0.824 108.094 108.800 0.197 0.000 2.476 88 G HA2 -0.306 3.660 3.960 0.009 0.000 0.218 88 G HA3 -0.306 3.660 3.960 0.009 0.000 0.218 88 G C 1.618 176.726 174.900 0.347 0.000 1.164 88 G CA 0.988 46.133 45.100 0.075 0.000 0.768 88 G HN 0.268 nan 8.290 nan 0.000 0.560 89 L N 1.332 122.804 121.223 0.415 0.000 2.042 89 L HA 0.191 4.536 4.340 0.009 0.000 0.210 89 L C 2.470 179.500 176.870 0.266 0.000 1.076 89 L CA 1.040 56.098 54.840 0.364 0.000 0.749 89 L CB -0.955 41.222 42.059 0.198 0.000 0.893 89 L HN 0.344 nan 8.230 nan 0.000 0.432 93 K N -0.810 119.608 120.400 0.029 0.000 2.186 93 K HA 0.102 4.428 4.320 0.009 0.000 0.202 93 K C -0.077 176.227 176.600 -0.493 0.000 1.052 93 K CA 0.939 57.058 56.287 -0.280 0.000 0.965 93 K CB 0.202 32.432 32.500 -0.448 0.000 0.746 93 K HN 0.109 nan 8.250 nan 0.000 0.457 94 Y N 0.316 120.643 120.300 0.046 0.000 2.516 94 Y HA 0.245 4.801 4.550 0.010 0.000 0.341 94 Y C -2.029 173.863 175.900 -0.014 0.000 0.912 94 Y CA -2.101 56.001 58.100 0.004 0.000 1.167 94 Y CB 1.026 39.471 38.460 -0.025 0.000 1.195 94 Y HN 0.116 nan 8.280 nan 0.000 0.610 95 P HA -0.220 nan 4.420 nan 0.000 0.216 95 P C 0.491 177.803 177.300 0.020 0.000 1.150 95 P CA 1.564 64.696 63.100 0.053 0.000 0.837 95 P CB 0.406 32.137 31.700 0.052 0.000 0.786 96 Q N -0.133 119.684 119.800 0.028 0.000 2.482 96 Q HA 0.025 4.371 4.340 0.009 0.000 0.209 96 Q C 1.391 177.358 176.000 -0.055 0.000 0.961 96 Q CA 0.852 56.655 55.803 0.000 0.000 0.945 96 Q CB -0.567 28.182 28.738 0.018 0.000 1.012 96 Q HN 0.345 nan 8.270 nan 0.000 0.515 97 K N 0.171 120.531 120.400 -0.067 0.000 2.387 97 K HA 0.319 4.645 4.320 0.009 0.000 0.203 97 K C -0.371 176.051 176.600 -0.296 0.000 1.030 97 K CA -0.067 56.116 56.287 -0.173 0.000 1.099 97 K CB 0.988 33.421 32.500 -0.112 0.000 0.863 97 K HN 0.199 nan 8.250 nan 0.000 0.529 98 I N 1.122 121.550 120.570 -0.237 0.000 2.382 98 I HA 0.171 4.346 4.170 0.009 0.000 0.285 98 I C 0.573 176.543 176.117 -0.245 0.000 1.007 98 I CA -0.726 60.419 61.300 -0.257 0.000 1.142 98 I CB 0.867 38.783 38.000 -0.139 0.000 1.289 98 I HN 0.036 nan 8.210 nan 0.000 0.453 99 Y N 4.869 124.971 120.300 -0.331 0.000 2.181 99 Y HA 0.017 4.572 4.550 0.008 0.000 0.288 99 Y C 1.338 177.036 175.900 -0.335 0.000 1.146 99 Y CA 0.630 58.407 58.100 -0.537 0.000 1.164 99 Y CB 0.182 38.066 38.460 -0.959 0.000 0.982 99 Y HN 0.696 nan 8.280 nan 0.000 0.515 100 A N -1.054 121.703 122.820 -0.104 0.000 2.597 100 A HA 0.740 5.066 4.320 0.009 0.000 0.292 100 A C -1.777 175.746 177.584 -0.101 0.000 1.057 100 A CA -0.339 51.662 52.037 -0.060 0.000 0.674 100 A CB 0.262 19.251 19.000 -0.019 0.000 1.278 100 A HN 0.094 nan 8.150 nan 0.000 0.416 101 A N 0.521 123.296 122.820 -0.075 0.000 2.318 101 A HA 0.675 5.001 4.320 0.009 0.000 0.317 101 A C -0.815 176.658 177.584 -0.185 0.000 1.159 101 A CA -0.452 51.473 52.037 -0.186 0.000 0.799 101 A CB 0.842 19.747 19.000 -0.159 0.000 1.194 101 A HN 1.515 nan 8.150 nan 0.000 0.479 102 V N 2.936 122.665 119.914 -0.308 0.000 2.370 102 V HA 0.389 4.515 4.120 0.009 0.000 0.283 102 V C -1.060 174.796 176.094 -0.397 0.000 1.023 102 V CA -0.194 61.987 62.300 -0.198 0.000 0.857 102 V CB 0.616 32.374 31.823 -0.109 0.000 0.985 102 V HN 0.687 nan 8.190 nan 0.000 0.443 103 F N 4.965 124.823 119.950 -0.155 0.000 2.334 103 F HA 0.462 4.995 4.527 0.010 0.000 0.367 103 F C 0.186 175.663 175.800 -0.538 0.000 1.115 103 F CA -0.468 57.359 58.000 -0.289 0.000 1.116 103 F CB 1.028 39.859 39.000 -0.281 0.000 1.230 103 F HN 0.251 nan 8.300 nan 0.000 0.484 104 L N 4.082 125.196 121.223 -0.182 0.000 2.261 104 L HA 0.449 4.795 4.340 0.009 0.000 0.289 104 L C 0.711 177.505 176.870 -0.126 0.000 1.059 104 L CA -0.601 54.145 54.840 -0.156 0.000 0.816 104 L CB 0.738 42.795 42.059 -0.003 0.000 1.191 104 L HN 0.888 nan 8.230 nan 0.000 0.431 105 A N 3.500 126.195 122.820 -0.209 0.000 2.462 105 A HA -0.119 4.207 4.320 0.009 0.000 0.294 105 A C 0.473 178.017 177.584 -0.067 0.000 1.461 105 A CA 1.125 53.154 52.037 -0.013 0.000 0.765 105 A CB -1.447 17.573 19.000 0.032 0.000 1.071 105 A HN 0.917 nan 8.150 nan 0.000 0.401 106 A N -0.727 122.034 122.820 -0.099 0.000 2.347 106 A HA 0.954 5.279 4.320 0.009 0.000 0.301 106 A C -0.062 177.553 177.584 0.051 0.000 1.163 106 A CA -0.693 51.323 52.037 -0.035 0.000 0.860 106 A CB 0.702 19.789 19.000 0.145 0.000 1.367 106 A HN 0.757 nan 8.150 nan 0.000 0.461 110 D N -2.125 118.347 120.400 0.120 0.000 2.570 110 D HA 0.535 5.181 4.640 0.009 0.000 0.244 110 D C -0.744 175.657 176.300 0.168 0.000 1.178 110 D CA -0.666 53.463 54.000 0.214 0.000 0.881 110 D CB 0.814 41.762 40.800 0.246 0.000 1.453 110 D HN 0.222 nan 8.370 nan 0.000 0.447 111 S N -0.364 115.488 115.700 0.253 0.000 2.577 111 S HA 0.452 4.927 4.470 0.009 0.000 0.239 111 S C 0.267 174.933 174.600 0.109 0.000 1.236 111 S CA -0.463 57.868 58.200 0.218 0.000 1.233 111 S CB -0.410 63.003 63.200 0.356 0.000 0.908 111 S HN 0.374 nan 8.310 nan 0.000 0.493 112 V N -0.164 119.784 119.914 0.056 0.000 3.279 112 V HA 0.270 4.396 4.120 0.009 0.000 0.213 112 V C 0.391 176.324 176.094 -0.268 0.000 1.335 112 V CA 0.451 62.676 62.300 -0.125 0.000 1.317 112 V CB -0.455 31.247 31.823 -0.201 0.000 1.209 112 V HN 0.535 nan 8.190 nan 0.000 0.525 113 H N 0.148 119.102 119.070 -0.194 0.000 2.580 113 H HA 0.432 4.994 4.556 0.009 0.000 0.324 113 H C 0.035 175.334 175.328 -0.048 0.000 1.436 113 H CA -0.757 55.161 56.048 -0.217 0.000 1.464 113 H CB 0.017 29.415 29.762 -0.606 0.000 1.752 113 H HN 0.222 nan 8.280 nan 0.000 0.726 114 N N -0.661 118.137 118.700 0.163 0.000 2.416 114 N HA -0.024 4.721 4.740 0.009 0.000 0.246 114 N C 0.528 176.148 175.510 0.183 0.000 1.260 114 N CA 0.089 53.202 53.050 0.103 0.000 0.897 114 N CB 0.487 39.036 38.487 0.104 0.000 1.110 114 N HN 0.411 nan 8.380 nan 0.000 0.439 115 S N -0.204 115.539 115.700 0.072 0.000 2.500 115 S HA -0.147 4.329 4.470 0.009 0.000 0.239 115 S C 1.707 176.493 174.600 0.309 0.000 0.989 115 S CA 1.009 59.329 58.200 0.200 0.000 0.951 115 S CB -0.258 62.902 63.200 -0.067 0.000 0.759 115 S HN 0.739 nan 8.310 nan 0.000 0.523 116 S N 0.427 116.268 115.700 0.236 0.000 2.558 116 S HA 0.096 4.572 4.470 0.009 0.000 0.217 116 S C 1.375 176.123 174.600 0.247 0.000 0.975 116 S CA -0.279 58.052 58.200 0.218 0.000 0.912 116 S CB -0.580 62.710 63.200 0.150 0.000 0.776 116 S HN 0.374 nan 8.310 nan 0.000 0.526 117 F N 3.434 123.477 119.950 0.155 0.000 2.039 117 F HA -0.258 4.274 4.527 0.009 0.000 0.296 117 F C 2.142 178.059 175.800 0.194 0.000 1.119 117 F CA 2.111 60.197 58.000 0.143 0.000 1.211 117 F CB -0.946 38.125 39.000 0.117 0.000 0.956 117 F HN 0.117 nan 8.300 nan 0.000 0.496 118 V N 0.760 120.818 119.914 0.241 0.000 2.324 118 V HA -0.331 3.794 4.120 0.009 0.000 0.250 118 V C 2.522 178.758 176.094 0.237 0.000 1.060 118 V CA 2.145 64.608 62.300 0.272 0.000 1.042 118 V CB -0.893 31.185 31.823 0.426 0.000 0.650 118 V HN 0.444 nan 8.190 nan 0.000 0.450 119 L N -0.580 120.690 121.223 0.079 0.000 2.156 119 L HA -0.138 4.207 4.340 0.009 0.000 0.208 119 L C 2.549 179.415 176.870 -0.007 0.000 1.095 119 L CA 1.347 56.132 54.840 -0.091 0.000 0.770 119 L CB -0.442 41.547 42.059 -0.116 0.000 0.914 119 L HN 0.332 nan 8.230 nan 0.000 0.439 120 E N -0.253 119.933 120.200 -0.022 0.000 2.028 120 E HA -0.213 4.142 4.350 0.009 0.000 0.191 120 E C 2.324 178.835 176.600 -0.150 0.000 0.988 120 E CA 1.039 57.401 56.400 -0.063 0.000 0.799 120 E CB 0.117 29.793 29.700 -0.041 0.000 0.755 120 E HN 0.302 nan 8.360 nan 0.000 0.447 121 Q N -0.586 119.062 119.800 -0.254 0.000 2.096 121 Q HA -0.221 4.124 4.340 0.009 0.000 0.204 121 Q C 2.104 177.890 176.000 -0.357 0.000 0.982 121 Q CA 1.476 57.062 55.803 -0.362 0.000 0.850 121 Q CB -0.657 27.758 28.738 -0.539 0.000 0.901 121 Q HN 0.462 nan 8.270 nan 0.000 0.422 122 Y N 2.056 122.095 120.300 -0.435 0.000 2.128 122 Y HA -0.251 4.305 4.550 0.010 0.000 0.284 122 Y C 2.066 177.713 175.900 -0.422 0.000 1.154 122 Y CA 1.950 59.581 58.100 -0.780 0.000 1.149 122 Y CB -0.598 37.603 38.460 -0.430 0.000 0.976 122 Y HN 0.259 nan 8.280 nan 0.000 0.505 123 N N -0.131 118.407 118.700 -0.271 0.000 2.084 123 N HA -0.221 4.524 4.740 0.009 0.000 0.190 123 N C 1.588 176.938 175.510 -0.267 0.000 1.030 123 N CA 1.492 54.409 53.050 -0.223 0.000 0.849 123 N CB -0.203 38.251 38.487 -0.055 0.000 1.012 123 N HN 0.557 nan 8.380 nan 0.000 0.423 124 E N -0.207 119.844 120.200 -0.249 0.000 2.338 124 E HA -0.076 4.280 4.350 0.009 0.000 0.197 124 E C 1.280 177.721 176.600 -0.266 0.000 1.007 124 E CA 0.536 56.806 56.400 -0.218 0.000 0.849 124 E CB 0.189 29.778 29.700 -0.184 0.000 0.774 124 E HN 0.347 nan 8.360 nan 0.000 0.506 125 R N -0.090 120.180 120.500 -0.383 0.000 2.397 125 R HA 0.128 4.474 4.340 0.009 0.000 0.241 125 R C -0.270 175.779 176.300 -0.417 0.000 0.914 125 R CA 0.189 56.063 56.100 -0.377 0.000 1.071 125 R CB 1.086 31.132 30.300 -0.424 0.000 1.116 125 R HN -0.111 nan 8.270 nan 0.000 0.524 126 T N 2.872 117.127 114.554 -0.498 0.000 2.840 126 T HA 0.305 4.661 4.350 0.009 0.000 0.287 126 T C -2.544 171.973 174.700 -0.305 0.000 0.991 126 T CA -1.441 60.351 62.100 -0.513 0.000 0.964 126 T CB 2.324 70.614 68.868 -0.964 0.000 0.954 126 T HN -0.038 nan 8.240 nan 0.000 0.438 127 P HA 0.267 nan 4.420 nan 0.000 0.271 127 P C 0.552 177.831 177.300 -0.035 0.000 1.218 127 P CA -0.405 62.632 63.100 -0.105 0.000 0.780 127 P CB 0.878 32.526 31.700 -0.086 0.000 0.901 128 A N 2.528 125.383 122.820 0.057 0.000 2.125 128 A HA -0.169 4.157 4.320 0.009 0.000 0.219 128 A C 1.966 179.686 177.584 0.226 0.000 1.156 128 A CA 1.375 53.540 52.037 0.214 0.000 0.671 128 A CB -0.850 18.220 19.000 0.117 0.000 0.794 128 A HN 0.556 nan 8.150 nan 0.000 0.459 129 E N -0.315 119.945 120.200 0.101 0.000 2.274 129 E HA -0.105 4.251 4.350 0.009 0.000 0.194 129 E C 1.776 178.436 176.600 0.100 0.000 0.996 129 E CA 0.817 57.274 56.400 0.095 0.000 0.840 129 E CB -0.221 29.503 29.700 0.039 0.000 0.772 129 E HN 0.684 nan 8.360 nan 0.000 0.491 130 N N -0.816 117.897 118.700 0.022 0.000 2.309 130 N HA -0.136 4.610 4.740 0.009 0.000 0.182 130 N C 0.822 176.418 175.510 0.144 0.000 1.018 130 N CA 0.894 53.930 53.050 -0.023 0.000 0.876 130 N CB -0.062 38.302 38.487 -0.204 0.000 0.972 130 N HN 0.230 nan 8.380 nan 0.000 0.434 131 W N 0.957 122.407 121.300 0.252 0.000 2.465 131 W HA 0.139 4.805 4.660 0.009 0.000 0.268 131 W C 1.204 177.869 176.519 0.243 0.000 1.242 131 W CA 0.083 57.554 57.345 0.210 0.000 1.248 131 W CB -0.072 29.505 29.460 0.195 0.000 1.118 131 W HN -0.029 nan 8.180 nan 0.000 0.587 132 L N -0.301 121.171 121.223 0.415 0.000 5.154 132 L HA -0.440 3.905 4.340 0.009 0.000 0.053 132 L C 1.372 178.392 176.870 0.250 0.000 3.137 132 L CA 1.850 56.869 54.840 0.299 0.000 1.466 132 L CB -1.528 40.721 42.059 0.318 0.000 2.980 132 L HN 0.108 nan 8.230 nan 0.000 0.938 133 D N -0.290 120.245 120.400 0.226 0.000 2.395 133 D HA 0.095 4.741 4.640 0.009 0.000 0.226 133 D C 0.309 176.659 176.300 0.084 0.000 1.146 133 D CA 0.194 54.280 54.000 0.143 0.000 0.830 133 D CB -0.234 40.635 40.800 0.114 0.000 0.958 133 D HN 0.327 nan 8.370 nan 0.000 0.501 134 T N 1.178 115.778 114.554 0.076 0.000 2.888 134 T HA 0.065 4.420 4.350 0.009 0.000 0.301 134 T C 0.261 174.799 174.700 -0.270 0.000 1.001 134 T CA -0.053 61.964 62.100 -0.139 0.000 1.147 134 T CB 0.883 69.614 68.868 -0.229 0.000 0.931 134 T HN 0.145 nan 8.240 nan 0.000 0.541 135 Q N 2.001 121.607 119.800 -0.325 0.000 2.274 135 Q HA 0.364 4.709 4.340 0.009 0.000 0.256 135 Q C -1.050 174.652 176.000 -0.497 0.000 0.927 135 Q CA -0.177 55.485 55.803 -0.236 0.000 0.939 135 Q CB 0.789 29.512 28.738 -0.026 0.000 1.201 135 Q HN 0.556 nan 8.270 nan 0.000 0.426 136 F N 3.505 123.395 119.950 -0.100 0.000 2.434 136 F HA 0.371 4.903 4.527 0.010 0.000 0.367 136 F C -0.570 175.180 175.800 -0.084 0.000 1.093 136 F CA -0.436 57.479 58.000 -0.141 0.000 1.085 136 F CB 0.680 39.544 39.000 -0.227 0.000 1.322 136 F HN 0.240 nan 8.300 nan 0.000 0.452 137 L N 5.352 126.619 121.223 0.073 0.000 2.334 137 L HA 0.629 4.974 4.340 0.009 0.000 0.276 137 L C -2.355 174.580 176.870 0.107 0.000 1.014 137 L CA -2.116 52.762 54.840 0.063 0.000 0.815 137 L CB 2.128 44.200 42.059 0.021 0.000 1.268 137 L HN 0.229 nan 8.230 nan 0.000 0.428 138 P HA 0.176 nan 4.420 nan 0.000 0.286 138 P C -1.178 176.205 177.300 0.138 0.000 1.261 138 P CA -0.128 63.006 63.100 0.057 0.000 0.821 138 P CB 1.003 32.700 31.700 -0.004 0.000 1.013 139 Y N -0.213 120.067 120.300 -0.034 0.000 2.890 139 Y HA 0.520 5.076 4.550 0.010 0.000 0.266 139 Y C 0.550 176.442 175.900 -0.014 0.000 1.090 139 Y CA -0.572 57.511 58.100 -0.028 0.000 1.258 139 Y CB -0.337 38.100 38.460 -0.038 0.000 1.346 139 Y HN 0.349 nan 8.280 nan 0.000 0.578 140 G N 1.361 109.950 108.800 -0.351 0.000 3.075 140 G HA2 0.568 4.533 3.960 0.009 0.000 0.156 140 G HA3 0.568 4.533 3.960 0.009 0.000 0.156 140 G C -0.560 174.269 174.900 -0.118 0.000 1.403 140 G CA -0.207 44.719 45.100 -0.289 0.000 1.033 140 G HN 0.505 nan 8.290 nan 0.000 0.589 141 S N -0.806 114.834 115.700 -0.099 0.000 2.661 141 S HA 0.601 5.077 4.470 0.009 0.000 0.285 141 S C -2.045 172.523 174.600 -0.053 0.000 1.138 141 S CA -0.856 57.311 58.200 -0.055 0.000 0.855 141 S CB 2.477 65.656 63.200 -0.035 0.000 1.136 141 S HN 0.326 nan 8.310 nan 0.000 0.484 142 P HA -0.074 nan 4.420 nan 0.000 0.218 142 P C 0.562 177.843 177.300 -0.031 0.000 1.149 142 P CA 1.402 64.481 63.100 -0.034 0.000 0.817 142 P CB 0.046 31.731 31.700 -0.024 0.000 0.785 143 E N 0.130 120.314 120.200 -0.027 0.000 2.086 143 E HA -0.035 4.321 4.350 0.009 0.000 0.190 143 E C 0.352 176.937 176.600 -0.026 0.000 0.975 143 E CA 0.908 57.294 56.400 -0.022 0.000 0.813 143 E CB -0.389 29.301 29.700 -0.016 0.000 0.768 143 E HN 0.270 nan 8.360 nan 0.000 0.457 144 E N 1.134 121.314 120.200 -0.033 0.000 2.916 144 E HA 0.203 4.558 4.350 0.009 0.000 0.217 144 E C -2.504 174.051 176.600 -0.076 0.000 1.100 144 E CA -2.224 54.152 56.400 -0.040 0.000 0.891 144 E CB 1.010 30.694 29.700 -0.025 0.000 1.311 144 E HN 0.080 nan 8.360 nan 0.000 0.421 145 P HA 0.155 nan 4.420 nan 0.000 0.275 145 P C -0.586 176.597 177.300 -0.194 0.000 1.228 145 P CA -0.182 62.841 63.100 -0.129 0.000 0.786 145 P CB 1.266 32.910 31.700 -0.094 0.000 0.927 146 L N 1.863 122.882 121.223 -0.339 0.000 2.455 146 L HA 0.496 4.841 4.340 0.009 0.000 0.264 146 L C -0.064 176.501 176.870 -0.508 0.000 0.968 146 L CA -0.403 54.106 54.840 -0.553 0.000 0.827 146 L CB 2.585 43.970 42.059 -1.124 0.000 1.317 146 L HN 0.274 nan 8.230 nan 0.000 0.407 147 T N 0.366 114.780 114.554 -0.233 0.000 2.861 147 T HA 0.522 4.877 4.350 0.009 0.000 0.287 147 T C -0.190 174.614 174.700 0.174 0.000 1.003 147 T CA -0.646 61.457 62.100 0.005 0.000 0.977 147 T CB 1.933 70.785 68.868 -0.027 0.000 0.996 147 T HN 0.708 nan 8.240 nan 0.000 0.448 151 F N 3.778 123.503 119.950 -0.375 0.000 2.572 151 F HA 0.495 5.027 4.527 0.008 0.000 0.370 151 F C 1.323 176.840 175.800 -0.472 0.000 1.103 151 F CA 0.233 58.053 58.000 -0.301 0.000 1.286 151 F CB 0.113 39.155 39.000 0.069 0.000 1.105 151 F HN 0.537 nan 8.300 nan 0.000 0.583 152 G N 2.664 111.459 108.800 -0.009 0.000 2.511 152 G HA2 0.429 4.395 3.960 0.009 0.000 0.316 152 G HA3 0.429 4.395 3.960 0.009 0.000 0.316 152 G C -1.866 173.041 174.900 0.012 0.000 1.210 152 G CA -1.283 43.774 45.100 -0.072 0.000 0.969 152 G HN 0.409 nan 8.290 nan 0.000 0.492 153 P HA -0.096 nan 4.420 nan 0.000 0.218 153 P C 1.151 178.442 177.300 -0.014 0.000 1.149 153 P CA 1.245 64.322 63.100 -0.040 0.000 0.817 153 P CB 0.359 32.032 31.700 -0.044 0.000 0.785 154 K N -1.080 119.361 120.400 0.068 0.000 2.044 154 K HA -0.058 4.267 4.320 0.009 0.000 0.204 154 K C 2.198 178.891 176.600 0.155 0.000 1.049 154 K CA 0.899 57.264 56.287 0.130 0.000 0.945 154 K CB -0.663 31.957 32.500 0.201 0.000 0.724 154 K HN 0.052 nan 8.250 nan 0.000 0.440 155 F N 2.114 122.095 119.950 0.051 0.000 2.134 155 F HA -0.170 4.363 4.527 0.010 0.000 0.299 155 F C 1.776 177.561 175.800 -0.024 0.000 1.097 155 F CA 1.228 59.248 58.000 0.034 0.000 1.264 155 F CB -0.040 39.002 39.000 0.070 0.000 1.001 155 F HN -0.107 nan 8.300 nan 0.000 0.479 156 L N -0.141 121.123 121.223 0.069 0.000 2.005 156 L HA -0.190 4.156 4.340 0.009 0.000 0.207 156 L C 2.836 179.654 176.870 -0.087 0.000 1.072 156 L CA 1.309 56.138 54.840 -0.018 0.000 0.744 156 L CB -1.168 40.858 42.059 -0.055 0.000 0.895 156 L HN 0.219 nan 8.230 nan 0.000 0.433 157 A N -1.157 121.556 122.820 -0.178 0.000 1.930 157 A HA -0.188 4.137 4.320 0.009 0.000 0.217 157 A C 1.973 179.364 177.584 -0.321 0.000 1.175 157 A CA 1.381 53.251 52.037 -0.278 0.000 0.627 157 A CB -0.564 18.171 19.000 -0.441 0.000 0.815 157 A HN 0.471 nan 8.150 nan 0.000 0.443 158 H N -1.569 117.463 119.070 -0.063 0.000 2.648 158 H HA 0.209 4.771 4.556 0.010 0.000 0.265 158 H C 0.875 176.100 175.328 -0.171 0.000 0.961 158 H CA 0.723 56.721 56.048 -0.083 0.000 1.185 158 H CB 0.570 30.299 29.762 -0.054 0.000 1.449 158 H HN 0.352 nan 8.280 nan 0.000 0.523 159 K N 0.094 120.348 120.400 -0.243 0.000 2.464 159 K HA 0.277 4.602 4.320 0.009 0.000 0.206 159 K C 1.537 177.863 176.600 -0.457 0.000 1.186 159 K CA 0.130 56.139 56.287 -0.463 0.000 0.990 159 K CB 1.341 33.256 32.500 -0.975 0.000 1.003 159 K HN 0.182 nan 8.250 nan 0.000 0.562 160 L N -1.413 119.629 121.223 -0.301 0.000 2.694 160 L HA 0.214 4.560 4.340 0.009 0.000 0.228 160 L C 0.651 177.552 176.870 0.053 0.000 1.048 160 L CA 0.283 55.069 54.840 -0.091 0.000 0.887 160 L CB 0.292 42.365 42.059 0.022 0.000 1.265 160 L HN -0.064 nan 8.230 nan 0.000 0.492 161 Y N 0.727 120.977 120.300 -0.082 0.000 2.636 161 Y HA 0.103 4.658 4.550 0.008 0.000 0.260 161 Y C 1.858 177.727 175.900 -0.052 0.000 1.177 161 Y CA -0.743 57.335 58.100 -0.038 0.000 1.209 161 Y CB -0.181 38.273 38.460 -0.010 0.000 1.166 161 Y HN 0.168 nan 8.280 nan 0.000 0.531 162 Q N 0.059 119.893 119.800 0.057 0.000 2.217 162 Q HA -0.177 4.168 4.340 0.009 0.000 0.209 162 Q C 1.076 177.094 176.000 0.030 0.000 0.988 162 Q CA 1.851 57.674 55.803 0.034 0.000 0.878 162 Q CB -0.446 28.306 28.738 0.024 0.000 0.909 162 Q HN 0.496 nan 8.270 nan 0.000 0.424 163 L N -0.404 120.826 121.223 0.012 0.000 2.728 163 L HA 0.272 4.617 4.340 0.009 0.000 0.238 163 L C -0.071 176.801 176.870 0.002 0.000 1.143 163 L CA -0.732 54.108 54.840 0.001 0.000 0.937 163 L CB 0.478 42.526 42.059 -0.018 0.000 1.225 163 L HN 0.240 nan 8.230 nan 0.000 0.507 164 C N -0.475 118.843 119.300 0.030 0.000 2.352 164 C HA 0.513 4.978 4.460 0.009 0.000 0.387 164 C C 1.257 176.298 174.990 0.085 0.000 1.294 164 C CA -0.664 58.386 59.018 0.054 0.000 2.137 164 C CB 1.595 29.395 27.740 0.100 0.000 2.146 164 C HN 0.502 nan 8.230 nan 0.000 0.559 165 S N 1.557 117.315 115.700 0.097 0.000 2.672 165 S HA 0.359 4.835 4.470 0.009 0.000 0.276 165 S C -1.676 172.976 174.600 0.087 0.000 1.207 165 S CA -0.701 57.546 58.200 0.079 0.000 1.002 165 S CB 0.951 64.192 63.200 0.068 0.000 0.998 165 S HN 0.663 nan 8.310 nan 0.000 0.542 166 P HA -0.075 nan 4.420 nan 0.000 0.220 166 P C 0.721 178.042 177.300 0.035 0.000 1.148 166 P CA 1.141 64.258 63.100 0.028 0.000 0.803 166 P CB 0.057 31.765 31.700 0.014 0.000 0.782 167 E N 0.346 120.580 120.200 0.057 0.000 2.047 167 E HA -0.148 4.207 4.350 0.009 0.000 0.191 167 E C 1.887 178.549 176.600 0.103 0.000 0.987 167 E CA 1.218 57.656 56.400 0.064 0.000 0.799 167 E CB -0.863 28.884 29.700 0.078 0.000 0.752 167 E HN 0.243 nan 8.360 nan 0.000 0.449 168 D N 0.083 120.586 120.400 0.172 0.000 2.123 168 D HA -0.154 4.491 4.640 0.009 0.000 0.196 168 D C 1.935 178.366 176.300 0.218 0.000 0.992 168 D CA 0.694 54.876 54.000 0.302 0.000 0.833 168 D CB -0.254 40.777 40.800 0.384 0.000 0.954 168 D HN 0.080 nan 8.370 nan 0.000 0.455 169 L N 0.900 122.167 121.223 0.073 0.000 2.046 169 L HA -0.057 4.288 4.340 0.009 0.000 0.208 169 L C 2.145 178.933 176.870 -0.136 0.000 1.077 169 L CA 1.645 56.391 54.840 -0.157 0.000 0.747 169 L CB -0.740 41.246 42.059 -0.122 0.000 0.896 169 L HN -0.033 nan 8.230 nan 0.000 0.432 170 A N -0.872 121.910 122.820 -0.064 0.000 1.898 170 A HA -0.173 4.153 4.320 0.009 0.000 0.216 170 A C 2.213 179.735 177.584 -0.102 0.000 1.181 170 A CA 1.732 53.723 52.037 -0.076 0.000 0.620 170 A CB -0.939 18.031 19.000 -0.049 0.000 0.819 170 A HN 0.451 nan 8.150 nan 0.000 0.442 171 L N -0.048 121.131 121.223 -0.073 0.000 1.989 171 L HA -0.100 4.246 4.340 0.009 0.000 0.211 171 L C 2.701 179.412 176.870 -0.264 0.000 1.071 171 L CA 2.350 57.097 54.840 -0.155 0.000 0.749 171 L CB -0.906 41.123 42.059 -0.051 0.000 0.890 171 L HN 0.344 nan 8.230 nan 0.000 0.431 172 A N -1.680 121.083 122.820 -0.096 0.000 1.940 172 A HA -0.244 4.081 4.320 0.009 0.000 0.219 172 A C 2.537 180.026 177.584 -0.158 0.000 1.176 172 A CA 1.983 53.992 52.037 -0.047 0.000 0.631 172 A CB -1.179 17.812 19.000 -0.015 0.000 0.814 172 A HN 0.551 nan 8.150 nan 0.000 0.446 173 S N 0.146 115.745 115.700 -0.169 0.000 2.419 173 S HA -0.130 4.346 4.470 0.009 0.000 0.233 173 S C 2.029 176.559 174.600 -0.117 0.000 1.016 173 S CA 1.947 60.067 58.200 -0.134 0.000 0.974 173 S CB -0.445 62.682 63.200 -0.122 0.000 0.786 173 S HN 0.863 nan 8.310 nan 0.000 0.492 174 S N -0.315 115.283 115.700 -0.171 0.000 2.548 174 S HA 0.312 4.787 4.470 0.009 0.000 0.215 174 S C 1.314 175.779 174.600 -0.226 0.000 0.976 174 S CA -0.073 58.025 58.200 -0.171 0.000 0.908 174 S CB -0.076 63.012 63.200 -0.186 0.000 0.781 174 S HN 0.536 nan 8.310 nan 0.000 0.519 175 L N 1.133 122.173 121.223 -0.306 0.000 2.803 175 L HA 0.349 4.694 4.340 0.009 0.000 0.246 175 L C 0.419 177.249 176.870 -0.067 0.000 1.100 175 L CA -0.159 54.465 54.840 -0.360 0.000 0.919 175 L CB 0.429 41.862 42.059 -1.043 0.000 1.285 175 L HN 0.244 nan 8.230 nan 0.000 0.522 176 V N 0.132 120.055 119.914 0.016 0.000 2.694 176 V HA 0.167 4.293 4.120 0.009 0.000 0.306 176 V C -0.023 176.282 176.094 0.350 0.000 1.054 176 V CA -0.229 62.162 62.300 0.152 0.000 1.161 176 V CB 0.159 32.013 31.823 0.052 0.000 0.916 176 V HN 0.287 nan 8.190 nan 0.000 0.490 177 R N 4.199 124.899 120.500 0.333 0.000 2.837 177 R HA 0.582 4.927 4.340 0.009 0.000 0.271 177 R C -2.794 173.585 176.300 0.133 0.000 0.993 177 R CA -2.084 54.113 56.100 0.162 0.000 0.931 177 R CB 2.353 32.670 30.300 0.029 0.000 1.206 177 R HN 0.578 nan 8.270 nan 0.000 0.474 178 P HA -0.013 nan 4.420 nan 0.000 0.268 178 P C -0.704 176.498 177.300 -0.163 0.000 1.205 178 P CA 0.267 63.242 63.100 -0.209 0.000 0.771 178 P CB 1.541 32.961 31.700 -0.467 0.000 0.858 179 S N 1.385 116.962 115.700 -0.205 0.000 3.255 179 S HA 0.745 5.221 4.470 0.009 0.000 0.305 179 S C -0.814 173.569 174.600 -0.360 0.000 1.067 179 S CA -0.418 57.630 58.200 -0.254 0.000 0.966 179 S CB 1.071 64.165 63.200 -0.176 0.000 1.366 179 S HN 0.639 nan 8.310 nan 0.000 0.717 180 S N -0.829 114.584 115.700 -0.479 0.000 2.565 180 S HA 0.444 4.920 4.470 0.009 0.000 0.274 180 S C -0.601 173.636 174.600 -0.605 0.000 1.144 180 S CA -0.610 57.200 58.200 -0.649 0.000 0.849 180 S CB 0.610 63.149 63.200 -1.102 0.000 1.103 180 S HN 0.595 nan 8.310 nan 0.000 0.455 181 L N 2.572 123.579 121.223 -0.360 0.000 2.554 181 L HA 0.401 4.746 4.340 0.009 0.000 0.225 181 L C -0.010 176.912 176.870 0.087 0.000 1.104 181 L CA 0.120 54.930 54.840 -0.051 0.000 0.866 181 L CB -0.453 41.612 42.059 0.011 0.000 1.047 181 L HN 0.773 nan 8.230 nan 0.000 0.468 185 D N 1.080 121.572 120.400 0.154 0.000 2.097 185 D HA -0.038 4.607 4.640 0.009 0.000 0.197 185 D C 1.702 178.096 176.300 0.157 0.000 0.984 185 D CA 1.293 55.399 54.000 0.177 0.000 0.826 185 D CB 0.111 41.063 40.800 0.252 0.000 0.973 185 D HN 0.193 nan 8.370 nan 0.000 0.460 186 L N 0.343 121.683 121.223 0.194 0.000 2.179 186 L HA -0.036 4.309 4.340 0.009 0.000 0.208 186 L C 2.588 179.495 176.870 0.061 0.000 1.096 186 L CA 1.035 55.967 54.840 0.152 0.000 0.779 186 L CB -0.560 41.641 42.059 0.237 0.000 0.922 186 L HN 0.120 nan 8.230 nan 0.000 0.443 187 S N 0.730 116.472 115.700 0.070 0.000 2.442 187 S HA -0.193 4.282 4.470 0.009 0.000 0.236 187 S C 1.321 175.928 174.600 0.011 0.000 1.007 187 S CA 0.917 59.148 58.200 0.052 0.000 0.965 187 S CB -0.389 62.839 63.200 0.047 0.000 0.773 187 S HN 0.608 nan 8.310 nan 0.000 0.504 188 K N 0.459 120.845 120.400 -0.023 0.000 3.167 188 K HA 0.757 5.083 4.320 0.009 0.000 0.208 188 K C -0.319 176.197 176.600 -0.141 0.000 1.159 188 K CA -0.369 55.884 56.287 -0.057 0.000 1.018 188 K CB 0.687 33.167 32.500 -0.033 0.000 0.927 188 K HN 0.299 nan 8.250 nan 0.000 0.476 189 A N 1.222 123.905 122.820 -0.228 0.000 2.601 189 A HA 0.537 4.862 4.320 0.009 0.000 0.291 189 A C -1.762 175.533 177.584 -0.481 0.000 1.075 189 A CA -0.917 50.849 52.037 -0.452 0.000 0.671 189 A CB 1.633 20.127 19.000 -0.844 0.000 1.277 189 A HN 0.259 nan 8.150 nan 0.000 0.417 190 K N 1.154 121.229 120.400 -0.541 0.000 2.752 190 K HA 0.437 4.762 4.320 0.009 0.000 0.199 190 K C -1.150 175.173 176.600 -0.462 0.000 1.069 190 K CA -0.322 55.722 56.287 -0.404 0.000 1.033 190 K CB 0.204 32.582 32.500 -0.203 0.000 1.229 190 K HN 0.643 nan 8.250 nan 0.000 0.572 191 Y N 1.271 121.208 120.300 -0.605 0.000 2.583 191 Y HA 0.124 4.679 4.550 0.010 0.000 0.293 191 Y C -0.212 175.308 175.900 -0.634 0.000 1.157 191 Y CA 0.100 57.795 58.100 -0.676 0.000 1.315 191 Y CB 0.148 38.113 38.460 -0.825 0.000 1.021 191 Y HN 0.267 nan 8.280 nan 0.000 0.536 192 F N -0.076 119.882 119.950 0.015 0.000 2.427 192 F HA 0.478 5.011 4.527 0.010 0.000 0.348 192 F C 0.335 176.146 175.800 0.018 0.000 1.125 192 F CA -2.047 55.897 58.000 -0.093 0.000 0.989 192 F CB 0.801 39.429 39.000 -0.619 0.000 1.165 192 F HN -0.303 nan 8.300 nan 0.000 0.442 193 T N -1.978 112.752 114.554 0.293 0.000 2.888 193 T HA 0.341 4.696 4.350 0.009 0.000 0.284 193 T C 0.446 175.311 174.700 0.276 0.000 1.017 193 T CA -0.629 61.600 62.100 0.215 0.000 1.022 193 T CB 1.780 70.730 68.868 0.137 0.000 1.013 193 T HN 0.446 nan 8.240 nan 0.000 0.465 194 D N 0.502 121.019 120.400 0.196 0.000 2.182 194 D HA -0.128 4.518 4.640 0.009 0.000 0.201 194 D C 2.095 178.473 176.300 0.130 0.000 0.986 194 D CA 1.300 55.402 54.000 0.171 0.000 0.847 194 D CB 0.248 41.111 40.800 0.105 0.000 0.942 194 D HN 0.770 nan 8.370 nan 0.000 0.467 195 E N 0.557 120.823 120.200 0.109 0.000 2.106 195 E HA -0.133 4.223 4.350 0.009 0.000 0.192 195 E C 1.774 178.428 176.600 0.091 0.000 0.984 195 E CA 0.876 57.325 56.400 0.082 0.000 0.806 195 E CB -0.093 29.645 29.700 0.063 0.000 0.750 195 E HN 0.354 nan 8.360 nan 0.000 0.458 196 R N -0.492 120.088 120.500 0.134 0.000 2.009 196 R HA 0.165 4.510 4.340 0.009 0.000 0.206 196 R C 2.364 178.771 176.300 0.179 0.000 1.356 196 R CA 0.448 56.631 56.100 0.138 0.000 1.088 196 R CB -0.770 29.615 30.300 0.142 0.000 0.959 196 R HN 0.073 nan 8.270 nan 0.000 0.469 197 F N 1.930 121.958 119.950 0.130 0.000 2.065 197 F HA -0.131 4.401 4.527 0.009 0.000 0.298 197 F C 1.891 177.751 175.800 0.101 0.000 1.112 197 F CA 2.081 60.165 58.000 0.140 0.000 1.212 197 F CB -0.738 38.392 39.000 0.217 0.000 0.975 197 F HN 0.128 nan 8.300 nan 0.000 0.476 198 G N -1.229 107.616 108.800 0.075 0.000 2.708 198 G HA2 -0.118 3.847 3.960 0.009 0.000 0.210 198 G HA3 -0.118 3.847 3.960 0.009 0.000 0.210 198 G C 1.452 176.309 174.900 -0.071 0.000 1.141 198 G CA 0.768 45.830 45.100 -0.064 0.000 0.788 198 G HN 0.552 nan 8.290 nan 0.000 0.531 199 S N -0.781 114.893 115.700 -0.044 0.000 2.503 199 S HA 0.216 4.691 4.470 0.009 0.000 0.217 199 S C 0.697 175.277 174.600 -0.032 0.000 0.999 199 S CA -0.237 57.955 58.200 -0.014 0.000 0.914 199 S CB 0.314 63.527 63.200 0.021 0.000 0.782 199 S HN -0.046 nan 8.310 nan 0.000 0.520 200 V N 3.321 123.179 119.914 -0.093 0.000 2.530 200 V HA 0.257 4.382 4.120 0.009 0.000 0.282 200 V C 0.448 176.500 176.094 -0.069 0.000 1.048 200 V CA -0.827 61.428 62.300 -0.076 0.000 0.997 200 V CB 1.026 32.787 31.823 -0.104 0.000 0.987 200 V HN 0.426 nan 8.190 nan 0.000 0.477 201 K N 5.882 126.283 120.400 0.001 0.000 2.447 201 K HA 0.127 4.452 4.320 0.009 0.000 0.281 201 K C -0.155 176.472 176.600 0.045 0.000 1.031 201 K CA 0.018 56.325 56.287 0.033 0.000 1.019 201 K CB 0.307 32.859 32.500 0.088 0.000 0.918 201 K HN 0.613 nan 8.250 nan 0.000 0.476 202 R N 3.191 123.729 120.500 0.064 0.000 2.387 202 R HA 0.366 4.711 4.340 0.009 0.000 0.314 202 R C -1.062 175.342 176.300 0.173 0.000 0.958 202 R CA -0.895 55.303 56.100 0.164 0.000 0.846 202 R CB 1.872 32.243 30.300 0.117 0.000 1.147 202 R HN 0.303 nan 8.270 nan 0.000 0.447 203 V N 3.962 124.015 119.914 0.233 0.000 2.487 203 V HA 0.272 4.398 4.120 0.009 0.000 0.298 203 V C -1.152 175.106 176.094 0.273 0.000 1.028 203 V CA -0.913 61.502 62.300 0.192 0.000 0.860 203 V CB 1.547 33.437 31.823 0.113 0.000 0.991 203 V HN 0.610 nan 8.190 nan 0.000 0.427 204 Y N 5.112 125.492 120.300 0.134 0.000 2.341 204 Y HA 0.654 5.211 4.550 0.011 0.000 0.337 204 Y C -0.136 175.814 175.900 0.084 0.000 1.014 204 Y CA -0.859 57.323 58.100 0.137 0.000 1.111 204 Y CB 1.519 40.015 38.460 0.059 0.000 1.194 204 Y HN 0.540 nan 8.280 nan 0.000 0.462 205 I N 7.249 127.794 120.570 -0.042 0.000 2.330 205 I HA 0.234 4.410 4.170 0.009 0.000 0.286 205 I C -0.818 175.363 176.117 0.106 0.000 1.025 205 I CA -0.868 60.458 61.300 0.043 0.000 1.197 205 I CB 0.987 38.965 38.000 -0.037 0.000 1.358 205 I HN 0.273 nan 8.210 nan 0.000 0.467 206 V N 5.709 125.771 119.914 0.247 0.000 2.508 206 V HA 0.048 4.173 4.120 0.009 0.000 0.281 206 V C 0.139 176.301 176.094 0.114 0.000 1.041 206 V CA -0.205 62.243 62.300 0.246 0.000 1.016 206 V CB 1.074 33.007 31.823 0.183 0.000 0.984 206 V HN 0.781 nan 8.190 nan 0.000 0.478 207 C N 4.918 124.279 119.300 0.102 0.000 2.225 207 C HA 0.255 4.721 4.460 0.009 0.000 0.323 207 C C 2.041 177.065 174.990 0.056 0.000 1.164 207 C CA -0.094 58.951 59.018 0.045 0.000 1.565 207 C CB -0.159 27.590 27.740 0.014 0.000 2.124 207 C HN 1.089 nan 8.230 nan 0.000 0.461 208 T N -0.389 114.190 114.554 0.041 0.000 2.699 208 T HA -0.183 4.172 4.350 0.009 0.000 0.268 208 T C 0.922 175.639 174.700 0.030 0.000 1.036 208 T CA 1.635 63.757 62.100 0.037 0.000 1.147 208 T CB -0.089 68.793 68.868 0.024 0.000 0.862 208 T HN 0.647 nan 8.240 nan 0.000 0.446 209 E N 1.819 122.029 120.200 0.017 0.000 2.335 209 E HA 0.229 4.584 4.350 0.009 0.000 0.191 209 E C -0.167 176.439 176.600 0.009 0.000 1.077 209 E CA -0.239 56.166 56.400 0.008 0.000 1.010 209 E CB -0.392 29.306 29.700 -0.003 0.000 1.141 209 E HN 0.594 nan 8.360 nan 0.000 0.452 210 D N 1.108 121.527 120.400 0.031 0.000 2.383 210 D HA 0.043 4.689 4.640 0.009 0.000 0.252 210 D C 0.613 176.912 176.300 -0.002 0.000 1.166 210 D CA 0.183 54.209 54.000 0.043 0.000 0.879 210 D CB 0.862 41.730 40.800 0.114 0.000 1.164 210 D HN -0.089 nan 8.370 nan 0.000 0.462 211 K N 1.798 122.158 120.400 -0.066 0.000 2.367 211 K HA 0.146 4.471 4.320 0.009 0.000 0.195 211 K C 1.638 178.117 176.600 -0.202 0.000 1.060 211 K CA 0.042 56.260 56.287 -0.115 0.000 1.022 211 K CB 0.797 33.220 32.500 -0.129 0.000 0.894 211 K HN 0.454 nan 8.250 nan 0.000 0.540 212 G N 1.030 109.646 108.800 -0.307 0.000 2.408 212 G HA2 0.029 3.995 3.960 0.009 0.000 0.213 212 G HA3 0.029 3.995 3.960 0.009 0.000 0.213 212 G C 0.728 175.526 174.900 -0.170 0.000 1.177 212 G CA 0.241 45.090 45.100 -0.419 0.000 0.802 212 G HN 0.076 nan 8.290 nan 0.000 0.533 213 I N 3.101 123.594 120.570 -0.129 0.000 2.668 213 I HA 0.235 4.410 4.170 0.009 0.000 0.276 213 I C -2.323 173.889 176.117 0.158 0.000 1.139 213 I CA -2.016 59.335 61.300 0.084 0.000 1.133 213 I CB 1.970 39.951 38.000 -0.031 0.000 1.327 213 I HN -0.001 nan 8.210 nan 0.000 0.520 214 P HA -0.125 nan 4.420 nan 0.000 0.266 214 P C 0.709 178.112 177.300 0.170 0.000 1.186 214 P CA 0.458 63.633 63.100 0.125 0.000 0.767 214 P CB 1.083 32.836 31.700 0.087 0.000 0.820 215 E N 2.327 122.597 120.200 0.117 0.000 2.130 215 E HA -0.258 4.098 4.350 0.009 0.000 0.196 215 E C 1.523 178.188 176.600 0.110 0.000 0.998 215 E CA 1.385 57.849 56.400 0.106 0.000 0.806 215 E CB 0.041 29.785 29.700 0.072 0.000 0.738 215 E HN 0.450 nan 8.360 nan 0.000 0.459 216 E N 0.213 120.486 120.200 0.122 0.000 2.118 216 E HA -0.221 4.135 4.350 0.009 0.000 0.195 216 E C 1.966 178.696 176.600 0.216 0.000 0.992 216 E CA 0.965 57.447 56.400 0.136 0.000 0.804 216 E CB -0.765 29.004 29.700 0.115 0.000 0.741 216 E HN 0.387 nan 8.360 nan 0.000 0.458 217 F N 1.996 122.011 119.950 0.108 0.000 2.293 217 F HA 0.021 4.553 4.527 0.009 0.000 0.297 217 F C 2.315 178.230 175.800 0.192 0.000 1.089 217 F CA 0.944 59.046 58.000 0.170 0.000 1.377 217 F CB -0.021 39.088 39.000 0.181 0.000 1.051 217 F HN -0.114 nan 8.300 nan 0.000 0.511 218 Q N -0.177 119.644 119.800 0.035 0.000 2.084 218 Q HA -0.174 4.172 4.340 0.009 0.000 0.202 218 Q C 2.199 177.984 176.000 -0.358 0.000 0.978 218 Q CA 1.318 57.028 55.803 -0.155 0.000 0.844 218 Q CB -0.174 28.616 28.738 0.088 0.000 0.898 218 Q HN 0.204 nan 8.270 nan 0.000 0.426 219 R N -0.230 120.180 120.500 -0.150 0.000 2.115 219 R HA -0.150 4.196 4.340 0.009 0.000 0.230 219 R C 1.640 177.859 176.300 -0.136 0.000 1.111 219 R CA 0.967 56.979 56.100 -0.148 0.000 0.976 219 R CB -0.850 29.429 30.300 -0.035 0.000 0.870 219 R HN 0.457 nan 8.270 nan 0.000 0.445 220 W N 2.605 123.767 121.300 -0.231 0.000 2.355 220 W HA -0.208 4.457 4.660 0.008 0.000 0.309 220 W C 2.027 178.386 176.519 -0.265 0.000 1.206 220 W CA 1.596 58.827 57.345 -0.191 0.000 1.284 220 W CB -0.125 29.260 29.460 -0.125 0.000 1.145 220 W HN 0.163 nan 8.180 nan 0.000 0.502 221 Q N 0.018 119.626 119.800 -0.319 0.000 2.061 221 Q HA -0.244 4.101 4.340 0.009 0.000 0.204 221 Q C 2.223 177.945 176.000 -0.464 0.000 0.984 221 Q CA 2.320 57.866 55.803 -0.429 0.000 0.846 221 Q CB -0.690 27.820 28.738 -0.381 0.000 0.902 221 Q HN 0.405 nan 8.270 nan 0.000 0.421 222 I N 1.301 121.579 120.570 -0.486 0.000 2.208 222 I HA -0.285 3.890 4.170 0.009 0.000 0.245 222 I C 1.590 177.529 176.117 -0.296 0.000 1.097 222 I CA 1.141 62.216 61.300 -0.375 0.000 1.363 222 I CB -0.332 37.452 38.000 -0.360 0.000 1.051 222 I HN 0.181 nan 8.210 nan 0.000 0.413 223 D N 0.181 120.382 120.400 -0.332 0.000 2.224 223 D HA -0.125 4.520 4.640 0.009 0.000 0.205 223 D C 1.716 177.789 176.300 -0.378 0.000 0.965 223 D CA 0.992 54.815 54.000 -0.295 0.000 0.852 223 D CB -0.248 40.401 40.800 -0.252 0.000 0.947 223 D HN 0.386 nan 8.370 nan 0.000 0.494 224 N N 1.145 119.483 118.700 -0.602 0.000 2.187 224 N HA -0.092 4.654 4.740 0.009 0.000 0.190 224 N C 1.870 177.203 175.510 -0.296 0.000 1.052 224 N CA 0.885 53.568 53.050 -0.612 0.000 0.863 224 N CB -0.235 37.511 38.487 -1.234 0.000 1.041 224 N HN 0.155 nan 8.380 nan 0.000 0.447 225 I N -1.515 118.908 120.570 -0.244 0.000 2.676 225 I HA 0.272 4.448 4.170 0.009 0.000 0.259 225 I C 0.783 176.851 176.117 -0.082 0.000 1.194 225 I CA 0.695 61.947 61.300 -0.080 0.000 1.473 225 I CB -0.657 37.337 38.000 -0.009 0.000 1.096 225 I HN 0.331 nan 8.210 nan 0.000 0.443 226 G N 0.358 109.074 108.800 -0.141 0.000 2.755 226 G HA2 -0.020 3.946 3.960 0.009 0.000 0.686 226 G HA3 -0.020 3.946 3.960 0.009 0.000 0.686 226 G C -0.861 173.989 174.900 -0.083 0.000 1.427 226 G CA -0.299 44.738 45.100 -0.106 0.000 0.873 226 G HN 0.726 nan 8.290 nan 0.000 0.580 227 V N 0.276 120.156 119.914 -0.057 0.000 3.206 227 V HA 0.789 4.914 4.120 0.009 0.000 0.305 227 V C 1.191 177.286 176.094 0.002 0.000 1.257 227 V CA 0.682 62.972 62.300 -0.018 0.000 1.057 227 V CB 1.925 33.756 31.823 0.014 0.000 1.075 227 V HN 1.385 nan 8.190 nan 0.000 0.443 228 T N 1.613 116.183 114.554 0.028 0.000 2.978 228 T HA 0.163 4.518 4.350 0.009 0.000 0.262 228 T C 0.215 174.936 174.700 0.034 0.000 1.063 228 T CA 1.215 63.332 62.100 0.028 0.000 1.140 228 T CB -0.085 68.807 68.868 0.041 0.000 0.886 228 T HN 0.679 nan 8.240 nan 0.000 0.470 229 E N -0.326 119.907 120.200 0.055 0.000 2.354 229 E HA 0.563 4.918 4.350 0.009 0.000 0.283 229 E C -2.031 174.621 176.600 0.085 0.000 0.938 229 E CA -0.744 55.691 56.400 0.057 0.000 0.777 229 E CB 1.703 31.438 29.700 0.059 0.000 1.222 229 E HN 0.123 nan 8.360 nan 0.000 0.423 230 A N 5.455 128.317 122.820 0.070 0.000 2.304 230 A HA 0.632 4.958 4.320 0.009 0.000 0.314 230 A C -0.816 176.820 177.584 0.086 0.000 1.187 230 A CA -0.675 51.421 52.037 0.098 0.000 0.810 230 A CB 0.520 19.549 19.000 0.049 0.000 1.183 230 A HN 0.489 nan 8.150 nan 0.000 0.487 231 I N 0.870 121.506 120.570 0.110 0.000 2.750 231 I HA 0.573 4.749 4.170 0.009 0.000 0.308 231 I C 0.253 176.420 176.117 0.083 0.000 1.016 231 I CA -0.511 60.835 61.300 0.076 0.000 1.098 231 I CB 1.734 39.770 38.000 0.060 0.000 1.279 231 I HN 0.820 nan 8.210 nan 0.000 0.454 232 E N 3.196 123.428 120.200 0.053 0.000 2.292 232 E HA 0.556 4.912 4.350 0.009 0.000 0.272 232 E C -1.525 175.090 176.600 0.024 0.000 0.881 232 E CA -0.538 55.891 56.400 0.049 0.000 0.754 232 E CB 2.564 32.289 29.700 0.042 0.000 1.201 232 E HN 0.431 nan 8.360 nan 0.000 0.425 233 I N 4.416 124.997 120.570 0.017 0.000 2.428 233 I HA 0.248 4.424 4.170 0.009 0.000 0.279 233 I C -0.302 175.813 176.117 -0.004 0.000 1.040 233 I CA -0.628 60.670 61.300 -0.005 0.000 1.171 233 I CB 1.046 39.030 38.000 -0.026 0.000 1.312 233 I HN 0.232 nan 8.210 nan 0.000 0.470 234 K N 4.157 124.555 120.400 -0.002 0.000 2.401 234 K HA 0.324 4.650 4.320 0.009 0.000 0.278 234 K C 1.105 177.699 176.600 -0.010 0.000 1.018 234 K CA 0.433 56.720 56.287 -0.001 0.000 0.981 234 K CB 0.627 33.127 32.500 0.001 0.000 0.933 234 K HN 0.887 nan 8.250 nan 0.000 0.477 235 G N 0.791 109.586 108.800 -0.008 0.000 2.136 235 G HA2 -0.264 3.702 3.960 0.009 0.000 0.242 235 G HA3 -0.264 3.702 3.960 0.009 0.000 0.242 235 G C -0.068 174.817 174.900 -0.025 0.000 0.989 235 G CA 0.111 45.203 45.100 -0.014 0.000 0.682 235 G HN 0.801 nan 8.290 nan 0.000 0.522 236 A N 0.177 122.980 122.820 -0.029 0.000 2.330 236 A HA 0.728 5.053 4.320 0.009 0.000 0.327 236 A C 0.347 177.904 177.584 -0.044 0.000 1.155 236 A CA 0.275 52.281 52.037 -0.051 0.000 0.803 236 A CB 1.001 19.960 19.000 -0.068 0.000 1.208 236 A HN 0.627 nan 8.150 nan 0.000 0.477 237 D N 0.486 120.848 120.400 -0.063 0.000 2.453 237 D HA 0.254 4.899 4.640 0.009 0.000 0.282 237 D C 0.538 176.814 176.300 -0.041 0.000 1.222 237 D CA -0.152 53.822 54.000 -0.043 0.000 1.079 237 D CB -0.341 40.426 40.800 -0.054 0.000 1.128 237 D HN 0.626 nan 8.370 nan 0.000 0.568 243 C N -1.368 117.828 119.300 -0.174 0.000 2.674 243 C HA 0.323 4.789 4.460 0.009 0.000 0.276 243 C C 0.940 175.868 174.990 -0.102 0.000 1.300 243 C CA -0.034 58.915 59.018 -0.116 0.000 1.732 243 C CB 0.163 27.838 27.740 -0.108 0.000 2.076 243 C HN 0.347 nan 8.230 nan 0.000 0.548 244 E N 1.352 121.478 120.200 -0.123 0.000 4.170 244 E HA 0.186 4.542 4.350 0.009 0.000 0.215 244 E C -1.896 174.639 176.600 -0.109 0.000 1.119 244 E CA -1.154 55.186 56.400 -0.099 0.000 1.396 244 E CB 0.430 30.078 29.700 -0.087 0.000 1.182 244 E HN 0.445 nan 8.360 nan 0.000 0.438 245 P HA -0.182 nan 4.420 nan 0.000 0.216 245 P C 1.326 178.569 177.300 -0.094 0.000 1.150 245 P CA 1.193 64.222 63.100 -0.118 0.000 0.837 245 P CB 0.593 32.211 31.700 -0.138 0.000 0.786 246 Q N 0.134 119.887 119.800 -0.078 0.000 2.079 246 Q HA -0.104 4.241 4.340 0.009 0.000 0.200 246 Q C 2.359 178.322 176.000 -0.062 0.000 0.974 246 Q CA 1.375 57.140 55.803 -0.064 0.000 0.840 246 Q CB -0.265 28.443 28.738 -0.049 0.000 0.898 246 Q HN 0.324 nan 8.270 nan 0.000 0.430 247 K N 0.477 120.841 120.400 -0.060 0.000 2.148 247 K HA -0.084 4.242 4.320 0.009 0.000 0.204 247 K C 2.062 178.624 176.600 -0.064 0.000 1.050 247 K CA 0.680 56.935 56.287 -0.053 0.000 0.942 247 K CB -0.068 32.404 32.500 -0.048 0.000 0.724 247 K HN 0.210 nan 8.250 nan 0.000 0.446 248 L N 0.809 121.984 121.223 -0.081 0.000 2.056 248 L HA -0.237 4.109 4.340 0.009 0.000 0.207 248 L C 2.609 179.410 176.870 -0.115 0.000 1.078 248 L CA 1.290 56.075 54.840 -0.092 0.000 0.749 248 L CB -0.400 41.600 42.059 -0.098 0.000 0.901 248 L HN 0.402 nan 8.230 nan 0.000 0.433 249 C N 0.009 119.237 119.300 -0.120 0.000 2.413 249 C HA -0.205 4.260 4.460 0.009 0.000 0.277 249 C C 3.077 177.995 174.990 -0.119 0.000 1.228 249 C CA 1.117 60.045 59.018 -0.148 0.000 1.731 249 C CB -0.941 26.732 27.740 -0.112 0.000 2.042 249 C HN 0.649 nan 8.230 nan 0.000 0.468 250 A N -0.080 122.694 122.820 -0.075 0.000 1.908 250 A HA -0.150 4.176 4.320 0.009 0.000 0.218 250 A C 2.366 179.927 177.584 -0.039 0.000 1.181 250 A CA 2.535 54.543 52.037 -0.048 0.000 0.627 250 A CB -1.013 17.965 19.000 -0.035 0.000 0.818 250 A HN 0.681 nan 8.150 nan 0.000 0.445 251 S N -0.296 115.376 115.700 -0.047 0.000 2.368 251 S HA -0.049 4.427 4.470 0.009 0.000 0.224 251 S C 1.792 176.375 174.600 -0.028 0.000 1.029 251 S CA 1.354 59.538 58.200 -0.027 0.000 0.988 251 S CB -0.398 62.785 63.200 -0.028 0.000 0.838 251 S HN 0.514 nan 8.310 nan 0.000 0.462 252 L N 1.006 122.175 121.223 -0.090 0.000 2.141 252 L HA -0.031 4.315 4.340 0.009 0.000 0.209 252 L C 2.140 178.993 176.870 -0.028 0.000 1.094 252 L CA 0.844 55.613 54.840 -0.119 0.000 0.763 252 L CB -0.495 41.318 42.059 -0.411 0.000 0.908 252 L HN 0.295 nan 8.230 nan 0.000 0.437 253 L N -0.409 120.784 121.223 -0.050 0.000 2.056 253 L HA -0.203 4.142 4.340 0.009 0.000 0.207 253 L C 2.539 179.473 176.870 0.108 0.000 1.078 253 L CA 1.295 56.163 54.840 0.046 0.000 0.749 253 L CB -0.446 41.638 42.059 0.042 0.000 0.901 253 L HN 0.324 nan 8.230 nan 0.000 0.433 254 E N 0.869 121.114 120.200 0.074 0.000 2.150 254 E HA -0.202 4.153 4.350 0.009 0.000 0.193 254 E C 2.270 178.951 176.600 0.136 0.000 0.985 254 E CA 0.940 57.407 56.400 0.111 0.000 0.814 254 E CB 0.038 29.779 29.700 0.068 0.000 0.752 254 E HN 0.439 nan 8.360 nan 0.000 0.466 255 I N 0.757 121.388 120.570 0.101 0.000 2.202 255 I HA -0.241 3.934 4.170 0.009 0.000 0.242 255 I C 2.526 178.698 176.117 0.092 0.000 1.091 255 I CA 1.015 62.370 61.300 0.092 0.000 1.368 255 I CB -0.335 37.714 38.000 0.082 0.000 1.058 255 I HN 0.210 nan 8.210 nan 0.000 0.410 256 A N -0.046 122.838 122.820 0.107 0.000 1.933 256 A HA -0.305 4.020 4.320 0.009 0.000 0.218 256 A C 2.163 179.799 177.584 0.086 0.000 1.175 256 A CA 2.121 54.174 52.037 0.028 0.000 0.628 256 A CB -0.933 18.077 19.000 0.017 0.000 0.814 256 A HN 0.544 nan 8.150 nan 0.000 0.444 257 H N -0.174 118.930 119.070 0.057 0.000 2.357 257 H HA 0.030 4.592 4.556 0.011 0.000 0.301 257 H C 1.920 177.267 175.328 0.032 0.000 1.082 257 H CA 1.996 58.076 56.048 0.054 0.000 1.342 257 H CB -0.098 29.699 29.762 0.059 0.000 1.389 257 H HN 0.396 nan 8.280 nan 0.000 0.511 258 K N -0.713 119.675 120.400 -0.020 0.000 2.152 258 K HA -0.208 4.117 4.320 0.009 0.000 0.206 258 K C 1.893 178.429 176.600 -0.106 0.000 1.048 258 K CA 1.401 57.633 56.287 -0.091 0.000 0.933 258 K CB -0.252 32.257 32.500 0.014 0.000 0.721 258 K HN 0.382 nan 8.250 nan 0.000 0.447 259 Y N 1.915 122.114 120.300 -0.168 0.000 2.220 259 Y HA -0.149 4.407 4.550 0.009 0.000 0.291 259 Y C 1.525 177.270 175.900 -0.258 0.000 1.129 259 Y CA 1.562 59.551 58.100 -0.185 0.000 1.161 259 Y CB -0.157 38.110 38.460 -0.321 0.000 0.997 259 Y HN 0.126 nan 8.280 nan 0.000 0.522 260 N N -0.037 118.530 118.700 -0.223 0.000 2.289 260 N HA -0.173 4.573 4.740 0.009 0.000 0.184 260 N C 1.650 177.026 175.510 -0.224 0.000 1.016 260 N CA 1.162 54.047 53.050 -0.276 0.000 0.872 260 N CB -0.150 38.280 38.487 -0.095 0.000 0.973 260 N HN 0.367 nan 8.380 nan 0.000 0.433 261 L N 0.991 122.036 121.223 -0.298 0.000 2.109 261 L HA -0.113 4.233 4.340 0.009 0.000 0.207 261 L C 2.226 178.964 176.870 -0.220 0.000 1.086 261 L CA 1.015 55.709 54.840 -0.244 0.000 0.760 261 L CB -0.378 41.518 42.059 -0.271 0.000 0.910 261 L HN 0.310 nan 8.230 nan 0.000 0.437 262 E N -1.411 118.618 120.200 -0.286 0.000 2.435 262 E HA -0.100 4.255 4.350 0.009 0.000 0.195 262 E C 1.049 177.281 176.600 -0.613 0.000 1.029 262 E CA 0.650 56.813 56.400 -0.394 0.000 0.865 262 E CB 0.115 29.568 29.700 -0.411 0.000 0.833 262 E HN 0.581 nan 8.360 nan 0.000 0.510 263 H N -0.437 118.401 119.070 -0.387 0.000 2.654 263 H HA 0.264 4.826 4.556 0.009 0.000 0.170 263 H C 0.399 175.705 175.328 -0.036 0.000 1.045 263 H CA 0.036 55.921 56.048 -0.272 0.000 1.178 263 H CB -0.150 29.317 29.762 -0.492 0.000 1.162 263 H HN 0.031 nan 8.280 nan 0.000 0.399 264 H N 0.000 119.077 119.070 0.011 0.000 2.539 264 H HA 0.000 4.561 4.556 0.008 0.000 0.296 264 H CA 0.000 56.052 56.048 0.007 0.000 1.023 264 H CB 0.000 29.771 29.762 0.015 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496