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 3oyt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLQEGRS GITFAQEFKD AGXRSHVWGD DATA SEQUENCE VKLQSEPKDL IDRKVLRFXS DASIYAYLAX QEAIADSGLS DSQVSNFRSG DATA SEQUENCE LVVGSGGGSP RNQVAGSDAX RTPRGLKGVG PYXVTKAXAS GVSACLATPF DATA SEQUENCE KIKGVNYSIS SACATSAHCI GHALELIQLG KQDIVFAGGG EELCWEXACE DATA SEQUENCE FDAXGALSTK YNDTPAKASR TYDQDRDGFV IAGGGGXVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADXV APSGEGAVRC XQXAXAGVDT PIDYXNVHGT DATA SEQUENCE STPVGDVKEL GAIREVFGNN TPAISSTKAX TGHSLGAAGV HEAIFSLLXV DATA SEQUENCE EHGFIAPSIN IDNLDEQAQG XNIITETTQR ELTTVXSNSF GFGGTNATLV DATA SEQUENCE XRKYQK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 3 R N 0.529 121.021 120.500 -0.014 0.000 2.668 3 R HA 0.816 5.155 4.340 -0.001 0.000 0.279 3 R C -0.532 175.739 176.300 -0.048 0.000 0.976 3 R CA -0.948 55.143 56.100 -0.016 0.000 0.978 3 R CB 1.912 32.213 30.300 0.002 0.000 1.133 3 R HN 0.659 nan 8.270 nan 0.000 0.484 4 A N 1.790 124.579 122.820 -0.051 0.000 2.355 4 A HA 0.651 4.971 4.320 -0.001 0.000 0.317 4 A C -0.549 176.985 177.584 -0.084 0.000 1.094 4 A CA -0.694 51.296 52.037 -0.080 0.000 0.764 4 A CB 1.239 20.190 19.000 -0.083 0.000 1.230 4 A HN 0.512 nan 8.150 nan 0.000 0.448 5 V N 0.077 119.924 119.914 -0.112 0.000 3.001 5 V HA 0.739 4.859 4.120 -0.001 0.000 0.314 5 V C -0.447 175.595 176.094 -0.087 0.000 1.099 5 V CA -0.893 61.342 62.300 -0.109 0.000 0.989 5 V CB 1.617 33.327 31.823 -0.189 0.000 1.040 5 V HN 0.700 nan 8.190 nan 0.000 0.434 6 I N 2.955 123.500 120.570 -0.041 0.000 2.315 6 I HA 0.426 4.596 4.170 -0.001 0.000 0.291 6 I C 1.094 177.266 176.117 0.092 0.000 1.006 6 I CA 0.081 61.378 61.300 -0.005 0.000 1.265 6 I CB 2.049 40.041 38.000 -0.014 0.000 1.387 6 I HN 0.998 nan 8.210 nan 0.000 0.475 7 T N 0.757 115.358 114.554 0.079 0.000 3.040 7 T HA 0.429 4.779 4.350 -0.001 0.000 0.266 7 T C 0.342 175.204 174.700 0.271 0.000 1.005 7 T CA -0.363 61.815 62.100 0.130 0.000 0.906 7 T CB 0.414 69.291 68.868 0.016 0.000 1.082 7 T HN 0.717 nan 8.240 nan 0.000 0.531 8 G N 1.495 110.448 108.800 0.255 0.000 2.702 8 G HA2 0.553 4.512 3.960 -0.001 0.000 0.296 8 G HA3 0.553 4.512 3.960 -0.001 0.000 0.296 8 G C -1.938 172.986 174.900 0.040 0.000 1.463 8 G CA -0.944 44.295 45.100 0.232 0.000 0.890 8 G HN 0.619 nan 8.290 nan 0.000 0.534 9 L N -0.674 120.542 121.223 -0.011 0.000 2.424 9 L HA 1.067 5.407 4.340 -0.001 0.000 0.258 9 L C -0.015 176.836 176.870 -0.033 0.000 0.995 9 L CA -1.123 53.656 54.840 -0.103 0.000 0.821 9 L CB 1.959 43.842 42.059 -0.293 0.000 1.383 9 L HN 1.156 nan 8.230 nan 0.000 0.410 10 G N 1.111 109.892 108.800 -0.032 0.000 2.719 10 G HA2 0.757 4.716 3.960 -0.001 0.000 0.298 10 G HA3 0.757 4.716 3.960 -0.001 0.000 0.298 10 G C -2.035 172.866 174.900 0.003 0.000 1.411 10 G CA -0.600 44.495 45.100 -0.008 0.000 0.991 10 G HN 1.007 nan 8.290 nan 0.000 0.509 11 I N 0.972 121.551 120.570 0.015 0.000 2.743 11 I HA 0.568 4.738 4.170 -0.001 0.000 0.292 11 I C -1.569 174.556 176.117 0.012 0.000 1.343 11 I CA -0.864 60.451 61.300 0.025 0.000 1.038 11 I CB 2.264 40.252 38.000 -0.019 0.000 1.311 11 I HN 0.363 nan 8.210 nan 0.000 0.426 12 V N 6.590 126.519 119.914 0.026 0.000 2.443 12 V HA 0.702 4.822 4.120 -0.001 0.000 0.293 12 V C -0.326 175.698 176.094 -0.115 0.000 1.021 12 V CA -0.116 62.160 62.300 -0.039 0.000 0.848 12 V CB 1.541 33.360 31.823 -0.006 0.000 0.998 12 V HN 0.856 nan 8.190 nan 0.000 0.424 13 S N 2.404 117.992 115.700 -0.186 0.000 2.705 13 S HA 0.411 4.880 4.470 -0.001 0.000 0.280 13 S C 0.950 175.452 174.600 -0.164 0.000 1.174 13 S CA 0.097 58.156 58.200 -0.235 0.000 0.823 13 S CB 1.615 64.566 63.200 -0.415 0.000 1.162 13 S HN 0.886 nan 8.310 nan 0.000 0.487 14 S N 0.273 115.901 115.700 -0.120 0.000 2.474 14 S HA -0.012 4.457 4.470 -0.001 0.000 0.235 14 S C 1.414 175.965 174.600 -0.082 0.000 0.997 14 S CA 0.857 58.999 58.200 -0.096 0.000 0.949 14 S CB -1.110 62.060 63.200 -0.051 0.000 0.766 14 S HN 1.057 nan 8.310 nan 0.000 0.517 15 I N -2.599 117.916 120.570 -0.092 0.000 3.974 15 I HA 0.673 4.842 4.170 -0.001 0.000 0.334 15 I C 0.523 176.591 176.117 -0.082 0.000 1.437 15 I CA -0.406 60.836 61.300 -0.096 0.000 1.113 15 I CB 0.277 38.187 38.000 -0.150 0.000 1.063 15 I HN 0.277 nan 8.210 nan 0.000 0.400 16 G N 1.133 109.887 108.800 -0.076 0.000 2.368 16 G HA2 0.019 3.978 3.960 -0.001 0.000 0.301 16 G HA3 0.019 3.978 3.960 -0.001 0.000 0.301 16 G C -0.915 173.952 174.900 -0.056 0.000 1.640 16 G CA -0.660 44.406 45.100 -0.056 0.000 0.941 16 G HN 0.008 nan 8.290 nan 0.000 0.695 17 N N 0.182 118.860 118.700 -0.037 0.000 2.270 17 N HA 0.135 4.874 4.740 -0.001 0.000 0.198 17 N C 0.312 175.820 175.510 -0.003 0.000 1.117 17 N CA 0.583 53.619 53.050 -0.023 0.000 0.845 17 N CB 0.279 38.759 38.487 -0.011 0.000 0.980 17 N HN 0.837 nan 8.380 nan 0.000 0.486 18 N N -1.916 116.782 118.700 -0.004 0.000 3.185 18 N HA -0.023 4.716 4.740 -0.001 0.000 0.238 18 N C 0.363 175.881 175.510 0.013 0.000 1.451 18 N CA -0.692 52.363 53.050 0.009 0.000 0.888 18 N CB 0.533 39.027 38.487 0.013 0.000 1.413 18 N HN -0.152 nan 8.380 nan 0.000 0.511 19 Q N -1.059 118.757 119.800 0.027 0.000 2.226 19 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 19 Q C 0.741 176.754 176.000 0.022 0.000 0.975 19 Q CA 1.507 57.335 55.803 0.041 0.000 0.866 19 Q CB -0.299 28.479 28.738 0.068 0.000 0.915 19 Q HN 0.639 nan 8.270 nan 0.000 0.440 20 Q N 1.225 121.029 119.800 0.007 0.000 2.079 20 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 20 Q C 1.755 177.729 176.000 -0.043 0.000 0.974 20 Q CA 1.905 57.694 55.803 -0.024 0.000 0.840 20 Q CB 0.063 28.791 28.738 -0.017 0.000 0.898 20 Q HN 0.571 nan 8.270 nan 0.000 0.430 21 E N -0.469 119.713 120.200 -0.030 0.000 2.072 21 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 21 E C 1.991 178.563 176.600 -0.048 0.000 0.985 21 E CA 1.230 57.606 56.400 -0.040 0.000 0.801 21 E CB 0.009 29.689 29.700 -0.032 0.000 0.750 21 E HN 0.114 nan 8.360 nan 0.000 0.452 22 V N 1.586 121.486 119.914 -0.024 0.000 2.295 22 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 22 V C 2.328 178.405 176.094 -0.029 0.000 1.049 22 V CA 1.409 63.702 62.300 -0.013 0.000 1.024 22 V CB -0.406 31.467 31.823 0.084 0.000 0.648 22 V HN 0.226 nan 8.190 nan 0.000 0.447 23 L N 1.083 122.292 121.223 -0.024 0.000 1.989 23 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 23 L C 2.476 179.255 176.870 -0.153 0.000 1.071 23 L CA 2.575 57.373 54.840 -0.069 0.000 0.749 23 L CB -1.105 40.846 42.059 -0.181 0.000 0.890 23 L HN 0.232 nan 8.230 nan 0.000 0.431 24 A N -1.400 121.332 122.820 -0.148 0.000 1.883 24 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 24 A C 2.393 179.892 177.584 -0.143 0.000 1.186 24 A CA 2.266 54.209 52.037 -0.157 0.000 0.624 24 A CB -1.111 17.820 19.000 -0.116 0.000 0.822 24 A HN 0.574 nan 8.150 nan 0.000 0.444 25 S N -0.232 115.398 115.700 -0.116 0.000 2.368 25 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 25 S C 1.815 176.343 174.600 -0.121 0.000 1.030 25 S CA 1.442 59.573 58.200 -0.115 0.000 0.999 25 S CB -0.455 62.672 63.200 -0.121 0.000 0.844 25 S HN 0.504 nan 8.310 nan 0.000 0.459 26 L N 1.189 122.346 121.223 -0.109 0.000 2.046 26 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 26 L C 2.682 179.558 176.870 0.011 0.000 1.077 26 L CA 1.242 56.069 54.840 -0.022 0.000 0.747 26 L CB -0.524 41.621 42.059 0.143 0.000 0.896 26 L HN 0.345 nan 8.230 nan 0.000 0.432 27 Q N -0.267 119.403 119.800 -0.216 0.000 2.167 27 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 27 Q C 1.880 177.772 176.000 -0.181 0.000 0.970 27 Q CA 1.248 56.823 55.803 -0.379 0.000 0.855 27 Q CB 0.045 28.439 28.738 -0.573 0.000 0.911 27 Q HN 0.547 nan 8.270 nan 0.000 0.438 28 E N -0.649 119.469 120.200 -0.136 0.000 2.385 28 E HA 0.043 4.393 4.350 -0.001 0.000 0.194 28 E C 0.659 177.220 176.600 -0.065 0.000 1.013 28 E CA 0.326 56.670 56.400 -0.094 0.000 0.866 28 E CB 0.383 30.031 29.700 -0.088 0.000 0.832 28 E HN 0.440 nan 8.360 nan 0.000 0.500 29 G N 2.626 111.389 108.800 -0.061 0.000 2.225 29 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.264 29 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.264 29 G C 0.015 174.881 174.900 -0.057 0.000 1.060 29 G CA 0.366 45.437 45.100 -0.050 0.000 0.833 29 G HN 0.203 nan 8.290 nan 0.000 0.498 30 R N 0.349 120.807 120.500 -0.070 0.000 2.340 30 R HA 0.492 4.832 4.340 -0.001 0.000 0.300 30 R C 0.741 177.003 176.300 -0.063 0.000 1.069 30 R CA 0.292 56.356 56.100 -0.060 0.000 0.984 30 R CB 0.558 30.820 30.300 -0.063 0.000 1.003 30 R HN 0.288 nan 8.270 nan 0.000 0.459 31 S N 2.034 117.710 115.700 -0.041 0.000 2.565 31 S HA 0.252 4.721 4.470 -0.001 0.000 0.276 31 S C 0.886 175.475 174.600 -0.019 0.000 1.326 31 S CA -0.188 57.995 58.200 -0.029 0.000 1.045 31 S CB 1.265 64.460 63.200 -0.008 0.000 0.918 31 S HN 0.787 nan 8.310 nan 0.000 0.505 32 G N 3.790 112.581 108.800 -0.015 0.000 3.277 32 G HA2 0.229 4.189 3.960 -0.001 0.000 0.243 32 G HA3 0.229 4.189 3.960 -0.001 0.000 0.243 32 G C 0.122 175.047 174.900 0.041 0.000 1.107 32 G CA -0.249 44.847 45.100 -0.006 0.000 0.771 32 G HN 0.605 nan 8.290 nan 0.000 0.544 33 I N 2.644 123.255 120.570 0.068 0.000 2.428 33 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 33 I C 0.672 176.888 176.117 0.165 0.000 1.019 33 I CA -0.294 61.085 61.300 0.133 0.000 1.351 33 I CB 0.470 38.542 38.000 0.120 0.000 1.412 33 I HN 0.093 nan 8.210 nan 0.000 0.513 34 T N 2.599 117.311 114.554 0.263 0.000 2.841 34 T HA 0.505 4.855 4.350 -0.001 0.000 0.296 34 T C -0.504 174.352 174.700 0.260 0.000 1.166 34 T CA -0.752 61.512 62.100 0.273 0.000 1.007 34 T CB 1.515 70.555 68.868 0.287 0.000 1.253 34 T HN 0.183 nan 8.240 nan 0.000 0.511 35 F N 1.722 121.712 119.950 0.067 0.000 2.529 35 F HA 0.520 5.047 4.527 -0.001 0.000 0.365 35 F C 0.439 176.062 175.800 -0.295 0.000 1.102 35 F CA -0.317 57.648 58.000 -0.058 0.000 1.271 35 F CB 0.306 39.292 39.000 -0.023 0.000 1.120 35 F HN 0.851 nan 8.300 nan 0.000 0.579 36 A N 6.069 128.109 122.820 -1.300 0.000 2.540 36 A HA 0.278 4.598 4.320 -0.001 0.000 0.340 36 A C 0.803 177.622 177.584 -1.274 0.000 1.424 36 A CA -0.541 50.392 52.037 -1.841 0.000 0.940 36 A CB 0.630 18.028 19.000 -2.670 0.000 1.149 36 A HN 0.887 nan 8.150 nan 0.000 0.505 37 Q N 1.611 121.039 119.800 -0.620 0.000 2.170 37 Q HA -0.219 4.120 4.340 -0.001 0.000 0.203 37 Q C 1.659 177.481 176.000 -0.298 0.000 0.976 37 Q CA 2.474 58.139 55.803 -0.230 0.000 0.858 37 Q CB -0.134 28.635 28.738 0.052 0.000 0.907 37 Q HN 0.877 nan 8.270 nan 0.000 0.433 38 E N -1.189 118.790 120.200 -0.369 0.000 2.085 38 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 38 E C 1.303 177.864 176.600 -0.064 0.000 0.994 38 E CA 1.328 57.629 56.400 -0.165 0.000 0.801 38 E CB -0.163 29.520 29.700 -0.030 0.000 0.743 38 E HN 0.418 nan 8.360 nan 0.000 0.453 39 F N 1.324 121.065 119.950 -0.348 0.000 2.146 39 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 39 F C 2.404 178.048 175.800 -0.259 0.000 1.096 39 F CA 1.129 58.998 58.000 -0.219 0.000 1.275 39 F CB -0.929 37.944 39.000 -0.211 0.000 1.008 39 F HN 0.040 nan 8.300 nan 0.000 0.480 40 K N 0.498 120.708 120.400 -0.317 0.000 2.026 40 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 40 K C 1.568 178.012 176.600 -0.260 0.000 1.048 40 K CA 1.938 57.871 56.287 -0.590 0.000 0.929 40 K CB -0.201 31.847 32.500 -0.752 0.000 0.713 40 K HN 0.027 nan 8.250 nan 0.000 0.439 41 D N 0.318 120.599 120.400 -0.198 0.000 2.221 41 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 41 D C 1.532 177.708 176.300 -0.206 0.000 0.982 41 D CA 1.250 55.152 54.000 -0.162 0.000 0.857 41 D CB -0.092 40.628 40.800 -0.134 0.000 0.934 41 D HN 0.389 nan 8.370 nan 0.000 0.475 42 A N -0.132 122.549 122.820 -0.231 0.000 2.167 42 A HA 0.443 4.763 4.320 -0.001 0.000 0.214 42 A C 1.297 178.759 177.584 -0.203 0.000 1.151 42 A CA 1.129 52.955 52.037 -0.352 0.000 0.735 42 A CB -0.308 18.476 19.000 -0.361 0.000 0.802 42 A HN 0.336 nan 8.150 nan 0.000 0.467 46 S N 1.002 116.591 115.700 -0.186 0.000 2.465 46 S HA 0.219 4.688 4.470 -0.001 0.000 0.279 46 S C -0.128 174.474 174.600 0.003 0.000 1.201 46 S CA -0.295 57.813 58.200 -0.154 0.000 1.053 46 S CB 0.245 63.384 63.200 -0.101 0.000 0.953 46 S HN 0.344 nan 8.310 nan 0.000 0.488 47 H N 3.022 122.057 119.070 -0.059 0.000 2.467 47 H HA 0.378 4.934 4.556 -0.001 0.000 0.275 47 H C -0.179 174.873 175.328 -0.460 0.000 1.131 47 H CA -0.683 55.190 56.048 -0.293 0.000 0.989 47 H CB 0.432 29.909 29.762 -0.474 0.000 1.696 47 H HN 0.451 nan 8.280 nan 0.000 0.574 48 V N -1.911 117.976 119.914 -0.046 0.000 2.962 48 V HA 0.674 4.794 4.120 -0.001 0.000 0.313 48 V C -1.433 174.765 176.094 0.173 0.000 1.099 48 V CA -0.981 61.301 62.300 -0.029 0.000 0.971 48 V CB 2.030 33.915 31.823 0.104 0.000 1.028 48 V HN 0.403 nan 8.190 nan 0.000 0.430 49 W N 0.966 122.295 121.300 0.048 0.000 3.066 49 W HA 0.840 5.500 4.660 -0.001 0.000 0.330 49 W C -0.233 176.317 176.519 0.051 0.000 1.253 49 W CA -1.756 55.637 57.345 0.080 0.000 1.187 49 W CB 0.847 30.287 29.460 -0.034 0.000 1.434 49 W HN 1.010 nan 8.180 nan 0.000 0.572 50 G N 2.504 111.464 108.800 0.266 0.000 3.161 50 G HA2 0.378 4.338 3.960 -0.001 0.000 0.328 50 G HA3 0.378 4.338 3.960 -0.001 0.000 0.328 50 G C -0.722 174.098 174.900 -0.133 0.000 1.037 50 G CA -0.427 44.721 45.100 0.079 0.000 1.416 50 G HN 0.535 nan 8.290 nan 0.000 0.486 51 D N 0.824 121.001 120.400 -0.372 0.000 2.313 51 D HA 0.211 4.851 4.640 -0.001 0.000 0.247 51 D C -0.005 176.083 176.300 -0.354 0.000 1.094 51 D CA -0.543 53.073 54.000 -0.640 0.000 0.925 51 D CB 1.896 42.002 40.800 -1.157 0.000 1.188 51 D HN 0.002 nan 8.370 nan 0.000 0.430 52 V N 2.185 121.889 119.914 -0.350 0.000 2.432 52 V HA 0.169 4.289 4.120 -0.001 0.000 0.275 52 V C 0.505 176.492 176.094 -0.178 0.000 1.043 52 V CA -0.548 61.584 62.300 -0.281 0.000 0.925 52 V CB 1.012 32.542 31.823 -0.489 0.000 0.985 52 V HN 0.423 nan 8.190 nan 0.000 0.466 53 K N 6.277 126.606 120.400 -0.118 0.000 2.423 53 K HA 0.451 4.770 4.320 -0.001 0.000 0.234 53 K C -0.508 176.077 176.600 -0.026 0.000 1.051 53 K CA -0.253 55.998 56.287 -0.060 0.000 1.021 53 K CB 1.102 33.575 32.500 -0.045 0.000 1.474 53 K HN 0.536 nan 8.250 nan 0.000 0.474 54 L N 2.057 123.284 121.223 0.007 0.000 2.467 54 L HA -0.007 4.332 4.340 -0.001 0.000 0.270 54 L C 2.145 179.030 176.870 0.025 0.000 1.205 54 L CA 0.091 54.951 54.840 0.033 0.000 0.828 54 L CB 0.596 42.704 42.059 0.082 0.000 1.101 54 L HN 0.545 nan 8.230 nan 0.000 0.479 55 Q N 0.511 120.326 119.800 0.026 0.000 2.224 55 Q HA -0.008 4.332 4.340 -0.001 0.000 0.203 55 Q C 0.069 176.083 176.000 0.023 0.000 0.970 55 Q CA 0.785 56.600 55.803 0.020 0.000 0.865 55 Q CB 0.176 28.926 28.738 0.019 0.000 0.922 55 Q HN 0.637 nan 8.270 nan 0.000 0.445 56 S N -0.507 115.211 115.700 0.029 0.000 2.705 56 S HA 0.301 4.771 4.470 -0.001 0.000 0.280 56 S C -1.290 173.327 174.600 0.029 0.000 1.174 56 S CA -0.982 57.233 58.200 0.026 0.000 0.823 56 S CB 1.864 65.078 63.200 0.024 0.000 1.162 56 S HN 0.235 nan 8.310 nan 0.000 0.487 57 E N 1.252 121.465 120.200 0.020 0.000 2.390 57 E HA 0.142 4.492 4.350 -0.001 0.000 0.261 57 E C -1.717 174.890 176.600 0.012 0.000 1.076 57 E CA -1.829 54.580 56.400 0.016 0.000 0.905 57 E CB 0.296 30.001 29.700 0.008 0.000 0.984 57 E HN 0.183 nan 8.360 nan 0.000 0.427 58 P HA -0.256 nan 4.420 nan 0.000 0.216 58 P C 1.033 178.320 177.300 -0.022 0.000 1.150 58 P CA 1.774 64.868 63.100 -0.009 0.000 0.843 58 P CB 0.074 31.750 31.700 -0.041 0.000 0.787 59 K N -0.993 119.389 120.400 -0.029 0.000 2.280 59 K HA -0.129 4.190 4.320 -0.001 0.000 0.202 59 K C 0.855 177.443 176.600 -0.020 0.000 1.047 59 K CA 1.565 57.831 56.287 -0.036 0.000 0.942 59 K CB -0.566 31.912 32.500 -0.037 0.000 0.739 59 K HN 0.091 nan 8.250 nan 0.000 0.457 60 D N 0.483 120.880 120.400 -0.005 0.000 2.360 60 D HA 0.091 4.731 4.640 -0.001 0.000 0.210 60 D C 1.520 177.830 176.300 0.016 0.000 1.047 60 D CA 0.458 54.460 54.000 0.004 0.000 0.854 60 D CB 0.385 41.190 40.800 0.008 0.000 0.936 60 D HN 0.260 nan 8.370 nan 0.000 0.514 61 L N -0.355 120.882 121.223 0.023 0.000 2.575 61 L HA 0.314 4.653 4.340 -0.001 0.000 0.228 61 L C 0.572 177.484 176.870 0.068 0.000 1.075 61 L CA 0.331 55.201 54.840 0.050 0.000 0.867 61 L CB 0.941 43.041 42.059 0.068 0.000 1.097 61 L HN -0.198 nan 8.230 nan 0.000 0.485 62 I N -0.435 120.149 120.570 0.023 0.000 2.582 62 I HA 0.192 4.362 4.170 -0.001 0.000 0.292 62 I C -0.707 175.372 176.117 -0.063 0.000 1.066 62 I CA -0.907 60.385 61.300 -0.013 0.000 1.053 62 I CB 2.329 40.251 38.000 -0.130 0.000 1.241 62 I HN -0.144 nan 8.210 nan 0.000 0.421 63 D N 4.391 124.755 120.400 -0.061 0.000 2.525 63 D HA -0.049 4.590 4.640 -0.001 0.000 0.235 63 D C 1.537 177.776 176.300 -0.101 0.000 1.137 63 D CA 0.269 54.229 54.000 -0.066 0.000 0.868 63 D CB 0.969 41.734 40.800 -0.058 0.000 1.180 63 D HN 0.572 nan 8.370 nan 0.000 0.465 64 R N 3.291 123.740 120.500 -0.085 0.000 2.120 64 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 64 R C 1.368 177.590 176.300 -0.128 0.000 1.123 64 R CA 1.004 57.038 56.100 -0.110 0.000 0.975 64 R CB -0.236 30.007 30.300 -0.095 0.000 0.866 64 R HN 0.369 nan 8.270 nan 0.000 0.446 65 K N 0.734 121.083 120.400 -0.085 0.000 2.209 65 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 65 K C 1.925 178.539 176.600 0.024 0.000 1.048 65 K CA 1.283 57.547 56.287 -0.039 0.000 0.940 65 K CB 0.136 32.633 32.500 -0.005 0.000 0.729 65 K HN 0.060 nan 8.250 nan 0.000 0.451 66 V N 0.781 120.655 119.914 -0.068 0.000 2.500 66 V HA -0.129 3.991 4.120 -0.001 0.000 0.243 66 V C 1.923 177.945 176.094 -0.119 0.000 1.039 66 V CA 0.776 63.006 62.300 -0.117 0.000 1.053 66 V CB -0.164 31.460 31.823 -0.330 0.000 0.695 66 V HN 0.190 nan 8.190 nan 0.000 0.463 67 L N 1.679 122.783 121.223 -0.197 0.000 2.191 67 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 67 L C 2.659 179.403 176.870 -0.210 0.000 1.103 67 L CA 1.928 56.645 54.840 -0.205 0.000 0.769 67 L CB -0.734 41.214 42.059 -0.185 0.000 0.908 67 L HN 0.445 nan 8.230 nan 0.000 0.438 68 R N -1.735 118.574 120.500 -0.318 0.000 2.193 68 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 68 R C 0.454 176.334 176.300 -0.700 0.000 1.110 68 R CA 0.626 56.361 56.100 -0.609 0.000 0.988 68 R CB -0.807 28.925 30.300 -0.947 0.000 0.871 68 R HN 0.214 nan 8.270 nan 0.000 0.458 72 D N 1.186 121.467 120.400 -0.198 0.000 2.178 72 D HA 0.038 4.678 4.640 -0.001 0.000 0.201 72 D C 2.195 178.187 176.300 -0.513 0.000 0.980 72 D CA 1.905 55.646 54.000 -0.432 0.000 0.842 72 D CB -0.769 39.774 40.800 -0.427 0.000 0.948 72 D HN 0.724 nan 8.370 nan 0.000 0.472 73 A N 0.406 123.113 122.820 -0.189 0.000 1.908 73 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 73 A C 2.435 180.016 177.584 -0.003 0.000 1.181 73 A CA 1.893 53.915 52.037 -0.026 0.000 0.627 73 A CB -0.527 18.492 19.000 0.032 0.000 0.818 73 A HN 0.175 nan 8.150 nan 0.000 0.445 74 S N -0.474 115.206 115.700 -0.033 0.000 2.387 74 S HA -0.023 4.447 4.470 -0.001 0.000 0.226 74 S C 1.785 176.401 174.600 0.025 0.000 1.026 74 S CA 1.134 59.345 58.200 0.018 0.000 0.972 74 S CB -0.425 62.777 63.200 0.003 0.000 0.814 74 S HN 0.537 nan 8.310 nan 0.000 0.477 75 I N 0.547 121.058 120.570 -0.099 0.000 2.163 75 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 75 I C 2.035 178.206 176.117 0.090 0.000 1.085 75 I CA 1.396 62.648 61.300 -0.080 0.000 1.347 75 I CB -0.426 37.433 38.000 -0.236 0.000 1.044 75 I HN 0.269 nan 8.210 nan 0.000 0.408 76 Y N 0.715 121.067 120.300 0.087 0.000 2.181 76 Y HA -0.172 4.377 4.550 -0.000 0.000 0.288 76 Y C 2.643 178.606 175.900 0.106 0.000 1.146 76 Y CA 0.781 58.935 58.100 0.089 0.000 1.164 76 Y CB -1.382 37.119 38.460 0.067 0.000 0.982 76 Y HN 0.118 nan 8.280 nan 0.000 0.515 77 A N -0.877 122.097 122.820 0.257 0.000 1.930 77 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 77 A C 2.146 179.849 177.584 0.197 0.000 1.175 77 A CA 1.506 53.651 52.037 0.181 0.000 0.627 77 A CB -1.306 17.778 19.000 0.141 0.000 0.815 77 A HN 0.554 nan 8.150 nan 0.000 0.443 78 Y N 0.462 120.831 120.300 0.116 0.000 2.200 78 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 78 Y C 1.944 177.937 175.900 0.156 0.000 1.137 78 Y CA 1.810 60.006 58.100 0.160 0.000 1.163 78 Y CB -0.208 38.315 38.460 0.104 0.000 0.988 78 Y HN 0.212 nan 8.280 nan 0.000 0.518 79 L N 0.023 121.403 121.223 0.262 0.000 2.083 79 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 79 L C 1.895 178.798 176.870 0.055 0.000 1.083 79 L CA 0.433 55.363 54.840 0.150 0.000 0.752 79 L CB -1.135 41.042 42.059 0.198 0.000 0.899 79 L HN 0.258 nan 8.230 nan 0.000 0.433 83 E N 1.582 121.747 120.200 -0.057 0.000 2.051 83 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 83 E C 1.794 178.388 176.600 -0.009 0.000 0.991 83 E CA 1.306 57.697 56.400 -0.016 0.000 0.799 83 E CB 0.043 29.745 29.700 0.003 0.000 0.748 83 E HN 0.346 nan 8.360 nan 0.000 0.449 84 A N 1.084 123.887 122.820 -0.027 0.000 1.908 84 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 84 A C 2.171 179.774 177.584 0.031 0.000 1.181 84 A CA 1.379 53.423 52.037 0.010 0.000 0.627 84 A CB -0.621 18.387 19.000 0.014 0.000 0.818 84 A HN 0.351 nan 8.150 nan 0.000 0.445 85 I N -0.472 120.072 120.570 -0.044 0.000 2.202 85 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 85 I C 2.996 179.123 176.117 0.016 0.000 1.091 85 I CA 1.005 62.291 61.300 -0.024 0.000 1.368 85 I CB -0.369 37.530 38.000 -0.168 0.000 1.058 85 I HN 0.370 nan 8.210 nan 0.000 0.410 86 A N 0.448 123.270 122.820 0.004 0.000 1.877 86 A HA -0.306 4.014 4.320 -0.001 0.000 0.216 86 A C 2.017 179.627 177.584 0.044 0.000 1.186 86 A CA 2.347 54.397 52.037 0.022 0.000 0.620 86 A CB -0.768 18.242 19.000 0.017 0.000 0.822 86 A HN 0.431 nan 8.150 nan 0.000 0.443 87 D N -0.011 120.426 120.400 0.062 0.000 2.123 87 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 87 D C 2.274 178.648 176.300 0.124 0.000 0.992 87 D CA 2.013 56.075 54.000 0.104 0.000 0.833 87 D CB -0.097 40.791 40.800 0.147 0.000 0.954 87 D HN 0.489 nan 8.370 nan 0.000 0.455 88 S N -1.369 114.401 115.700 0.116 0.000 2.453 88 S HA 0.105 4.575 4.470 -0.001 0.000 0.231 88 S C 1.953 176.600 174.600 0.077 0.000 1.005 88 S CA 1.036 59.303 58.200 0.113 0.000 0.949 88 S CB -0.277 62.986 63.200 0.104 0.000 0.774 88 S HN 0.500 nan 8.310 nan 0.000 0.510 89 G N 0.933 109.769 108.800 0.061 0.000 2.148 89 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.254 89 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.254 89 G C -0.019 174.906 174.900 0.042 0.000 0.981 89 G CA 0.323 45.448 45.100 0.042 0.000 0.670 89 G HN 0.568 nan 8.290 nan 0.000 0.528 90 L N 1.632 122.890 121.223 0.059 0.000 2.456 90 L HA 0.405 4.745 4.340 -0.001 0.000 0.272 90 L C 1.509 178.412 176.870 0.055 0.000 1.189 90 L CA 0.335 55.215 54.840 0.068 0.000 0.846 90 L CB 0.813 42.939 42.059 0.113 0.000 1.111 90 L HN 0.479 nan 8.230 nan 0.000 0.475 91 S N 0.270 115.998 115.700 0.048 0.000 2.669 91 S HA 0.175 4.645 4.470 -0.001 0.000 0.270 91 S C 0.509 175.135 174.600 0.043 0.000 1.225 91 S CA -0.866 57.356 58.200 0.036 0.000 0.991 91 S CB 1.370 64.584 63.200 0.022 0.000 0.987 91 S HN 0.577 nan 8.310 nan 0.000 0.552 92 D N 1.384 121.804 120.400 0.033 0.000 2.149 92 D HA -0.098 4.541 4.640 -0.001 0.000 0.198 92 D C 2.145 178.459 176.300 0.023 0.000 0.990 92 D CA 1.872 55.893 54.000 0.035 0.000 0.839 92 D CB -0.653 40.163 40.800 0.026 0.000 0.948 92 D HN 0.701 nan 8.370 nan 0.000 0.460 93 S N -0.456 115.250 115.700 0.010 0.000 2.515 93 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 93 S C 1.644 176.243 174.600 -0.001 0.000 0.987 93 S CA 0.590 58.782 58.200 -0.013 0.000 0.936 93 S CB 0.088 63.275 63.200 -0.021 0.000 0.766 93 S HN 0.083 nan 8.310 nan 0.000 0.528 94 Q N 0.541 120.364 119.800 0.038 0.000 2.349 94 Q HA 0.267 4.607 4.340 -0.001 0.000 0.209 94 Q C 2.396 178.455 176.000 0.098 0.000 0.920 94 Q CA 0.711 56.554 55.803 0.066 0.000 0.901 94 Q CB -0.422 28.377 28.738 0.102 0.000 1.021 94 Q HN 0.515 nan 8.270 nan 0.000 0.519 95 V N 0.821 120.811 119.914 0.128 0.000 2.358 95 V HA -0.080 4.039 4.120 -0.001 0.000 0.246 95 V C 1.334 177.510 176.094 0.138 0.000 1.047 95 V CA 1.357 63.776 62.300 0.197 0.000 1.035 95 V CB -0.155 31.712 31.823 0.074 0.000 0.658 95 V HN 0.116 nan 8.190 nan 0.000 0.452 96 S N 1.674 117.410 115.700 0.061 0.000 2.488 96 S HA 0.395 4.865 4.470 -0.001 0.000 0.310 96 S C -0.508 174.056 174.600 -0.060 0.000 1.093 96 S CA -0.514 57.697 58.200 0.019 0.000 1.129 96 S CB -0.548 62.657 63.200 0.009 0.000 0.989 96 S HN 0.555 nan 8.310 nan 0.000 0.479 97 N N 3.268 121.929 118.700 -0.065 0.000 2.504 97 N HA 0.242 4.981 4.740 -0.001 0.000 0.268 97 N C -0.021 175.442 175.510 -0.078 0.000 1.184 97 N CA -0.523 52.425 53.050 -0.170 0.000 0.875 97 N CB 0.720 39.158 38.487 -0.081 0.000 1.630 97 N HN 0.319 nan 8.380 nan 0.000 0.486 98 F N 1.475 121.434 119.950 0.015 0.000 2.250 98 F HA 0.052 4.578 4.527 -0.001 0.000 0.301 98 F C 1.945 177.738 175.800 -0.011 0.000 1.077 98 F CA 0.921 58.924 58.000 0.006 0.000 1.348 98 F CB -0.052 38.952 39.000 0.007 0.000 1.040 98 F HN 0.339 nan 8.300 nan 0.000 0.509 99 R N -0.595 119.979 120.500 0.123 0.000 2.466 99 R HA 0.236 4.576 4.340 -0.001 0.000 0.279 99 R C -0.176 176.089 176.300 -0.060 0.000 0.976 99 R CA 0.032 56.147 56.100 0.024 0.000 1.081 99 R CB 0.110 30.409 30.300 -0.001 0.000 1.215 99 R HN -0.017 nan 8.270 nan 0.000 0.546 100 S N 0.125 115.809 115.700 -0.027 0.000 2.552 100 S HA 0.577 5.047 4.470 -0.001 0.000 0.314 100 S C -0.028 174.582 174.600 0.016 0.000 1.099 100 S CA -0.710 57.460 58.200 -0.051 0.000 1.070 100 S CB 2.101 65.305 63.200 0.006 0.000 0.998 100 S HN 0.391 nan 8.310 nan 0.000 0.474 101 G N 1.092 109.872 108.800 -0.034 0.000 2.735 101 G HA2 0.781 4.740 3.960 -0.001 0.000 0.301 101 G HA3 0.781 4.740 3.960 -0.001 0.000 0.301 101 G C -1.729 173.203 174.900 0.054 0.000 1.279 101 G CA -0.653 44.439 45.100 -0.014 0.000 1.019 101 G HN 0.573 nan 8.290 nan 0.000 0.497 102 L N 0.008 121.223 121.223 -0.014 0.000 2.439 102 L HA 0.692 5.032 4.340 -0.001 0.000 0.270 102 L C -1.199 175.611 176.870 -0.101 0.000 0.972 102 L CA -0.565 54.288 54.840 0.021 0.000 0.836 102 L CB 2.271 44.358 42.059 0.046 0.000 1.255 102 L HN 0.300 nan 8.230 nan 0.000 0.404 103 V N 5.946 125.835 119.914 -0.041 0.000 2.385 103 V HA 0.623 4.743 4.120 -0.001 0.000 0.277 103 V C -0.861 175.263 176.094 0.050 0.000 1.012 103 V CA -0.478 61.815 62.300 -0.011 0.000 0.832 103 V CB 1.607 33.470 31.823 0.067 0.000 1.028 103 V HN 0.506 nan 8.190 nan 0.000 0.436 104 V N 3.210 123.162 119.914 0.063 0.000 2.686 104 V HA 0.952 5.071 4.120 -0.001 0.000 0.306 104 V C 0.426 176.566 176.094 0.077 0.000 1.065 104 V CA -0.165 62.173 62.300 0.064 0.000 0.894 104 V CB 2.041 33.898 31.823 0.058 0.000 1.004 104 V HN 0.844 nan 8.190 nan 0.000 0.424 105 G N 2.017 110.858 108.800 0.069 0.000 2.818 105 G HA2 0.856 4.816 3.960 -0.001 0.000 0.286 105 G HA3 0.856 4.816 3.960 -0.001 0.000 0.286 105 G C -0.837 174.098 174.900 0.058 0.000 1.364 105 G CA -0.258 44.885 45.100 0.072 0.000 0.938 105 G HN 1.048 nan 8.290 nan 0.000 0.490 106 S N -1.726 114.010 115.700 0.060 0.000 2.549 106 S HA 0.629 5.099 4.470 -0.001 0.000 0.280 106 S C 0.880 175.517 174.600 0.062 0.000 1.109 106 S CA 0.180 58.414 58.200 0.056 0.000 0.905 106 S CB 1.647 64.880 63.200 0.054 0.000 1.081 106 S HN 1.334 nan 8.310 nan 0.000 0.477 107 G N 0.534 109.373 108.800 0.065 0.000 2.430 107 G HA2 0.308 4.268 3.960 -0.001 0.000 0.216 107 G HA3 0.308 4.268 3.960 -0.001 0.000 0.216 107 G C 0.892 175.836 174.900 0.072 0.000 1.146 107 G CA 0.433 45.581 45.100 0.079 0.000 0.793 107 G HN 1.212 nan 8.290 nan 0.000 0.537 108 G N -1.315 107.525 108.800 0.067 0.000 3.274 108 G HA2 0.460 4.419 3.960 -0.001 0.000 0.250 108 G HA3 0.460 4.419 3.960 -0.001 0.000 0.250 108 G C 1.042 175.963 174.900 0.034 0.000 1.024 108 G CA 0.838 45.971 45.100 0.054 0.000 0.840 108 G HN 1.122 nan 8.290 nan 0.000 0.522 109 G N 0.348 109.170 108.800 0.036 0.000 2.557 109 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.292 109 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.292 109 G C 0.345 175.255 174.900 0.017 0.000 1.162 109 G CA 0.709 45.825 45.100 0.027 0.000 0.964 109 G HN 1.415 nan 8.290 nan 0.000 0.541 110 S N 1.472 117.174 115.700 0.003 0.000 2.356 110 S HA 0.636 5.105 4.470 -0.001 0.000 0.171 110 S C -1.466 173.114 174.600 -0.033 0.000 1.399 110 S CA 0.138 58.330 58.200 -0.013 0.000 1.225 110 S CB 1.654 64.845 63.200 -0.015 0.000 1.271 110 S HN 0.315 nan 8.310 nan 0.000 0.427 111 P HA -0.074 nan 4.420 nan 0.000 0.218 111 P C 1.498 178.720 177.300 -0.130 0.000 1.149 111 P CA 0.594 63.641 63.100 -0.088 0.000 0.817 111 P CB 0.132 31.769 31.700 -0.104 0.000 0.785 112 R N -0.119 120.303 120.500 -0.131 0.000 2.073 112 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 112 R C 2.021 178.273 176.300 -0.079 0.000 1.134 112 R CA 1.706 57.721 56.100 -0.142 0.000 0.952 112 R CB -0.618 29.620 30.300 -0.102 0.000 0.850 112 R HN 0.104 nan 8.270 nan 0.000 0.433 113 N N 0.257 118.927 118.700 -0.051 0.000 2.142 113 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 113 N C 1.767 177.262 175.510 -0.024 0.000 1.023 113 N CA 1.278 54.312 53.050 -0.027 0.000 0.852 113 N CB -0.233 38.244 38.487 -0.017 0.000 0.998 113 N HN 0.276 nan 8.380 nan 0.000 0.424 114 Q N 1.463 121.245 119.800 -0.030 0.000 2.077 114 Q HA -0.085 4.255 4.340 -0.001 0.000 0.206 114 Q C 1.912 177.896 176.000 -0.026 0.000 0.989 114 Q CA 1.551 57.340 55.803 -0.025 0.000 0.853 114 Q CB -0.440 28.280 28.738 -0.030 0.000 0.907 114 Q HN 0.106 nan 8.270 nan 0.000 0.418 115 V N 0.695 120.580 119.914 -0.047 0.000 2.427 115 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 115 V C 2.302 178.394 176.094 -0.003 0.000 1.051 115 V CA 1.628 63.906 62.300 -0.036 0.000 1.048 115 V CB -1.278 30.492 31.823 -0.088 0.000 0.666 115 V HN 0.541 nan 8.190 nan 0.000 0.456 116 A N 0.583 123.400 122.820 -0.006 0.000 1.902 116 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 116 A C 2.418 180.010 177.584 0.014 0.000 1.181 116 A CA 2.008 54.054 52.037 0.015 0.000 0.623 116 A CB -1.198 17.809 19.000 0.012 0.000 0.818 116 A HN 0.516 nan 8.150 nan 0.000 0.443 117 G N -0.845 107.958 108.800 0.005 0.000 2.421 117 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 117 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 117 G C 1.824 176.728 174.900 0.007 0.000 1.171 117 G CA 1.270 46.373 45.100 0.005 0.000 0.775 117 G HN 0.488 nan 8.290 nan 0.000 0.543 118 S N 0.815 116.518 115.700 0.006 0.000 2.399 118 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 118 S C 1.993 176.604 174.600 0.018 0.000 1.022 118 S CA 1.325 59.530 58.200 0.010 0.000 0.983 118 S CB -0.234 62.971 63.200 0.007 0.000 0.803 118 S HN 0.336 nan 8.310 nan 0.000 0.480 119 D N 1.921 122.337 120.400 0.026 0.000 2.097 119 D HA 0.098 4.738 4.640 -0.001 0.000 0.195 119 D C 1.223 177.539 176.300 0.027 0.000 0.989 119 D CA 0.944 54.965 54.000 0.035 0.000 0.827 119 D CB -0.552 40.279 40.800 0.052 0.000 0.966 119 D HN 0.389 nan 8.370 nan 0.000 0.456 123 T N -3.610 110.951 114.554 0.012 0.000 2.858 123 T HA 0.455 4.804 4.350 -0.001 0.000 0.285 123 T C -2.243 172.461 174.700 0.008 0.000 1.052 123 T CA -1.634 60.473 62.100 0.011 0.000 1.009 123 T CB 2.189 71.065 68.868 0.014 0.000 1.241 123 T HN -0.325 nan 8.240 nan 0.000 0.542 124 P HA 0.131 nan 4.420 nan 0.000 0.228 124 P C 1.320 178.622 177.300 0.003 0.000 1.151 124 P CA 0.437 63.540 63.100 0.005 0.000 0.770 124 P CB 0.052 31.755 31.700 0.004 0.000 0.786 125 R N -0.724 119.779 120.500 0.005 0.000 2.115 125 R HA 0.046 4.386 4.340 -0.001 0.000 0.230 125 R C 1.666 177.966 176.300 0.000 0.000 1.111 125 R CA 0.855 56.957 56.100 0.003 0.000 0.976 125 R CB -1.052 29.252 30.300 0.006 0.000 0.870 125 R HN 0.206 nan 8.270 nan 0.000 0.445 126 G N 1.179 109.980 108.800 0.001 0.000 2.581 126 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.291 126 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.291 126 G C 0.757 175.653 174.900 -0.005 0.000 1.277 126 G CA 0.383 45.481 45.100 -0.002 0.000 0.959 126 G HN 0.244 nan 8.290 nan 0.000 0.554 127 L N 0.075 121.292 121.223 -0.010 0.000 2.081 127 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 127 L C 3.018 179.876 176.870 -0.020 0.000 1.080 127 L CA 2.241 57.071 54.840 -0.016 0.000 0.754 127 L CB -0.457 41.591 42.059 -0.019 0.000 0.893 127 L HN 0.564 nan 8.230 nan 0.000 0.433 128 K N -0.213 120.177 120.400 -0.017 0.000 2.148 128 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 128 K C 2.124 178.717 176.600 -0.011 0.000 1.050 128 K CA 1.078 57.355 56.287 -0.017 0.000 0.942 128 K CB -0.313 32.179 32.500 -0.013 0.000 0.724 128 K HN 0.404 nan 8.250 nan 0.000 0.446 129 G N 0.677 109.474 108.800 -0.006 0.000 2.448 129 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 129 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 129 G C 1.500 176.400 174.900 -0.000 0.000 1.135 129 G CA 0.300 45.400 45.100 0.000 0.000 0.784 129 G HN 0.061 nan 8.290 nan 0.000 0.543 130 V N 0.666 120.576 119.914 -0.006 0.000 2.379 130 V HA 0.300 4.419 4.120 -0.001 0.000 0.245 130 V C 1.710 177.798 176.094 -0.010 0.000 1.044 130 V CA 1.284 63.580 62.300 -0.007 0.000 1.036 130 V CB -1.244 30.572 31.823 -0.012 0.000 0.664 130 V HN 0.896 nan 8.190 nan 0.000 0.453 131 G N 0.629 109.415 108.800 -0.024 0.000 2.758 131 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 131 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 131 G C -1.613 173.226 174.900 -0.101 0.000 1.389 131 G CA -0.124 44.953 45.100 -0.037 0.000 0.845 131 G HN 0.279 nan 8.290 nan 0.000 0.572 132 P HA 0.217 nan 4.420 nan 0.000 0.255 132 P C -0.070 176.893 177.300 -0.562 0.000 1.248 132 P CA 0.661 63.518 63.100 -0.406 0.000 0.807 132 P CB 0.099 31.474 31.700 -0.541 0.000 1.150 136 T N -1.375 113.264 114.554 0.141 0.000 2.995 136 T HA -0.042 4.307 4.350 -0.001 0.000 0.269 136 T C 1.489 176.255 174.700 0.110 0.000 1.091 136 T CA 1.617 63.806 62.100 0.149 0.000 1.128 136 T CB -0.068 68.957 68.868 0.262 0.000 0.891 136 T HN 0.476 nan 8.240 nan 0.000 0.492 137 K N 1.305 121.763 120.400 0.097 0.000 2.076 137 K HA 0.380 4.700 4.320 -0.001 0.000 0.204 137 K C 1.464 178.083 176.600 0.031 0.000 1.051 137 K CA 0.714 57.033 56.287 0.053 0.000 0.949 137 K CB -0.054 32.468 32.500 0.037 0.000 0.726 137 K HN 0.461 nan 8.250 nan 0.000 0.443 141 S N 0.717 116.445 115.700 0.048 0.000 2.631 141 S HA 0.305 4.775 4.470 -0.001 0.000 0.217 141 S C 1.732 176.366 174.600 0.057 0.000 0.958 141 S CA 1.195 59.431 58.200 0.060 0.000 0.920 141 S CB -0.285 62.953 63.200 0.064 0.000 0.776 141 S HN 1.219 nan 8.310 nan 0.000 0.517 142 G N 2.096 110.926 108.800 0.051 0.000 2.469 142 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 142 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 142 G C 1.290 176.220 174.900 0.051 0.000 1.150 142 G CA 1.244 46.375 45.100 0.051 0.000 0.763 142 G HN 0.510 nan 8.290 nan 0.000 0.561 143 V N 1.670 121.616 119.914 0.054 0.000 2.515 143 V HA -0.173 3.946 4.120 -0.001 0.000 0.250 143 V C 3.172 179.307 176.094 0.070 0.000 1.058 143 V CA 2.270 64.607 62.300 0.062 0.000 1.064 143 V CB -0.228 31.634 31.823 0.065 0.000 0.675 143 V HN 0.628 nan 8.190 nan 0.000 0.461 144 S N 0.775 116.515 115.700 0.067 0.000 2.406 144 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 144 S C 2.127 176.757 174.600 0.050 0.000 1.030 144 S CA 0.920 59.158 58.200 0.064 0.000 0.958 144 S CB -0.327 62.916 63.200 0.071 0.000 0.811 144 S HN 0.504 nan 8.310 nan 0.000 0.489 145 A N 1.084 123.928 122.820 0.040 0.000 1.902 145 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 145 A C 2.401 179.968 177.584 -0.028 0.000 1.181 145 A CA 1.543 53.585 52.037 0.009 0.000 0.623 145 A CB -1.531 17.477 19.000 0.014 0.000 0.818 145 A HN 0.690 nan 8.150 nan 0.000 0.443 146 C N -1.190 118.107 119.300 -0.005 0.000 2.432 146 C HA 0.053 4.512 4.460 -0.001 0.000 0.282 146 C C 2.365 177.355 174.990 -0.000 0.000 1.388 146 C CA 0.847 59.845 59.018 -0.034 0.000 1.777 146 C CB -1.279 26.463 27.740 0.004 0.000 1.882 146 C HN 0.534 nan 8.230 nan 0.000 0.520 147 L N 0.530 121.807 121.223 0.089 0.000 2.316 147 L HA 0.222 4.561 4.340 -0.001 0.000 0.207 147 L C 2.655 179.643 176.870 0.196 0.000 1.070 147 L CA 1.542 56.519 54.840 0.229 0.000 0.820 147 L CB -1.189 41.033 42.059 0.271 0.000 0.992 147 L HN 0.181 nan 8.230 nan 0.000 0.466 148 A N -0.744 122.132 122.820 0.092 0.000 1.908 148 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 148 A C 2.344 179.945 177.584 0.029 0.000 1.181 148 A CA 2.527 54.604 52.037 0.066 0.000 0.627 148 A CB -0.991 18.028 19.000 0.031 0.000 0.818 148 A HN 0.405 nan 8.150 nan 0.000 0.445 149 T N 0.314 114.841 114.554 -0.043 0.000 2.668 149 T HA -0.060 4.289 4.350 -0.001 0.000 0.262 149 T C -0.107 174.527 174.700 -0.109 0.000 1.045 149 T CA 1.594 63.636 62.100 -0.097 0.000 1.152 149 T CB -1.143 67.605 68.868 -0.201 0.000 0.864 149 T HN 0.462 nan 8.240 nan 0.000 0.419 150 P HA -0.061 nan 4.420 nan 0.000 0.216 150 P C 0.856 177.967 177.300 -0.315 0.000 1.150 150 P CA 1.251 64.190 63.100 -0.267 0.000 0.837 150 P CB -0.284 31.207 31.700 -0.348 0.000 0.786 151 F N -0.084 119.851 119.950 -0.025 0.000 2.797 151 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 151 F C 1.044 176.803 175.800 -0.068 0.000 1.130 151 F CA 0.075 58.024 58.000 -0.085 0.000 1.387 151 F CB -0.785 38.097 39.000 -0.196 0.000 1.107 151 F HN -0.149 nan 8.300 nan 0.000 0.577 152 K N 0.656 121.098 120.400 0.070 0.000 3.150 152 K HA -0.189 4.131 4.320 -0.001 0.000 0.267 152 K C -0.478 176.160 176.600 0.063 0.000 1.028 152 K CA -0.048 56.267 56.287 0.046 0.000 0.753 152 K CB -1.794 30.724 32.500 0.029 0.000 1.288 152 K HN 0.113 nan 8.250 nan 0.000 0.473 153 I N 1.362 121.978 120.570 0.077 0.000 2.618 153 I HA -0.047 4.123 4.170 -0.001 0.000 0.284 153 I C 1.493 177.656 176.117 0.076 0.000 1.146 153 I CA 0.720 62.068 61.300 0.081 0.000 1.425 153 I CB 0.829 38.876 38.000 0.078 0.000 1.383 153 I HN 0.245 nan 8.210 nan 0.000 0.562 154 K N 3.586 124.041 120.400 0.092 0.000 2.391 154 K HA 0.179 4.499 4.320 -0.001 0.000 0.197 154 K C 1.226 177.914 176.600 0.147 0.000 1.087 154 K CA 0.038 56.410 56.287 0.140 0.000 1.012 154 K CB 0.807 33.425 32.500 0.197 0.000 0.925 154 K HN 0.791 nan 8.250 nan 0.000 0.547 155 G N 1.375 110.236 108.800 0.101 0.000 2.783 155 G HA2 0.201 4.161 3.960 -0.001 0.000 0.182 155 G HA3 0.201 4.161 3.960 -0.001 0.000 0.182 155 G C 0.076 174.990 174.900 0.022 0.000 1.516 155 G CA -0.246 44.894 45.100 0.067 0.000 1.079 155 G HN 0.033 nan 8.290 nan 0.000 0.573 156 V N -0.828 119.065 119.914 -0.035 0.000 2.963 156 V HA 0.470 4.590 4.120 -0.001 0.000 0.306 156 V C -0.239 175.727 176.094 -0.213 0.000 1.077 156 V CA -0.388 61.835 62.300 -0.128 0.000 1.124 156 V CB 1.241 32.912 31.823 -0.252 0.000 0.987 156 V HN 0.729 nan 8.190 nan 0.000 0.487 157 N N 3.221 121.768 118.700 -0.255 0.000 2.629 157 N HA 0.502 5.242 4.740 -0.001 0.000 0.277 157 N C -1.293 174.188 175.510 -0.048 0.000 1.188 157 N CA -0.574 52.385 53.050 -0.152 0.000 0.835 157 N CB 1.147 39.630 38.487 -0.008 0.000 1.420 157 N HN 0.990 nan 8.380 nan 0.000 0.542 158 Y N -1.000 119.338 120.300 0.064 0.000 2.741 158 Y HA 0.656 5.205 4.550 -0.001 0.000 0.339 158 Y C -1.202 174.727 175.900 0.048 0.000 1.226 158 Y CA -1.185 56.943 58.100 0.048 0.000 1.072 158 Y CB 0.271 38.752 38.460 0.036 0.000 1.331 158 Y HN 0.106 nan 8.280 nan 0.000 0.453 159 S N 1.329 117.205 115.700 0.293 0.000 2.537 159 S HA 0.776 5.246 4.470 -0.001 0.000 0.301 159 S C -0.826 173.873 174.600 0.166 0.000 1.092 159 S CA -0.710 57.603 58.200 0.189 0.000 1.048 159 S CB 1.080 64.350 63.200 0.117 0.000 1.053 159 S HN 0.533 nan 8.310 nan 0.000 0.501 160 I N 1.814 122.466 120.570 0.137 0.000 2.441 160 I HA 0.477 4.646 4.170 -0.001 0.000 0.295 160 I C -0.098 176.070 176.117 0.086 0.000 0.994 160 I CA -0.314 61.035 61.300 0.082 0.000 1.144 160 I CB 1.998 40.052 38.000 0.089 0.000 1.314 160 I HN 0.479 nan 8.210 nan 0.000 0.445 161 S N 3.141 118.880 115.700 0.065 0.000 2.526 161 S HA 0.688 5.157 4.470 -0.001 0.000 0.293 161 S C -0.374 174.284 174.600 0.097 0.000 1.092 161 S CA -0.362 57.887 58.200 0.081 0.000 0.980 161 S CB 1.232 64.468 63.200 0.060 0.000 1.048 161 S HN 0.704 nan 8.310 nan 0.000 0.483 162 S N 2.373 118.160 115.700 0.145 0.000 2.514 162 S HA 0.555 5.024 4.470 -0.001 0.000 0.193 162 S C 0.483 175.209 174.600 0.210 0.000 0.790 162 S CA 0.103 58.414 58.200 0.186 0.000 0.958 162 S CB -0.539 62.839 63.200 0.297 0.000 1.696 162 S HN 2.009 nan 8.310 nan 0.000 0.514 163 A N 0.793 123.723 122.820 0.183 0.000 5.395 163 A HA -0.389 3.930 4.320 -0.001 0.000 0.324 163 A C 2.027 179.740 177.584 0.214 0.000 1.813 163 A CA 1.272 53.439 52.037 0.217 0.000 0.714 163 A CB -2.192 17.006 19.000 0.330 0.000 1.374 163 A HN 1.884 nan 8.150 nan 0.000 0.390 164 C N 0.011 119.486 119.300 0.292 0.000 2.419 164 C HA 0.254 4.714 4.460 -0.001 0.000 0.283 164 C C 2.850 177.933 174.990 0.155 0.000 1.373 164 C CA 1.961 61.158 59.018 0.299 0.000 1.781 164 C CB -2.057 25.961 27.740 0.463 0.000 1.886 164 C HN 1.694 nan 8.230 nan 0.000 0.520 165 A N -0.779 122.112 122.820 0.119 0.000 2.218 165 A HA 0.126 4.445 4.320 -0.001 0.000 0.209 165 A C 1.981 179.585 177.584 0.033 0.000 1.168 165 A CA 1.310 53.343 52.037 -0.007 0.000 0.804 165 A CB -0.752 18.216 19.000 -0.053 0.000 0.834 165 A HN 0.587 nan 8.150 nan 0.000 0.482 166 T N 1.342 115.972 114.554 0.128 0.000 2.527 166 T HA -0.280 4.069 4.350 -0.001 0.000 0.258 166 T C 2.248 177.005 174.700 0.094 0.000 1.175 166 T CA 2.742 64.924 62.100 0.137 0.000 1.168 166 T CB -0.524 68.403 68.868 0.099 0.000 0.860 166 T HN 0.831 nan 8.240 nan 0.000 0.429 167 S N 1.249 116.963 115.700 0.023 0.000 2.489 167 S HA 0.287 4.756 4.470 -0.001 0.000 0.228 167 S C 2.253 176.830 174.600 -0.039 0.000 0.995 167 S CA 0.685 58.878 58.200 -0.011 0.000 0.934 167 S CB -0.318 62.846 63.200 -0.059 0.000 0.771 167 S HN 0.555 nan 8.310 nan 0.000 0.522 168 A N 1.876 124.654 122.820 -0.070 0.000 1.897 168 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 168 A C 1.919 179.450 177.584 -0.088 0.000 1.181 168 A CA 1.343 53.312 52.037 -0.114 0.000 0.620 168 A CB -1.077 17.822 19.000 -0.169 0.000 0.821 168 A HN 0.677 nan 8.150 nan 0.000 0.443 169 H N -1.488 117.615 119.070 0.054 0.000 2.421 169 H HA -0.137 4.419 4.556 -0.001 0.000 0.298 169 H C 2.197 177.536 175.328 0.018 0.000 1.087 169 H CA 1.296 57.399 56.048 0.092 0.000 1.330 169 H CB -0.179 29.664 29.762 0.135 0.000 1.388 169 H HN 0.540 nan 8.280 nan 0.000 0.526 170 C N 0.235 119.612 119.300 0.128 0.000 2.429 170 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 170 C C 2.684 177.678 174.990 0.006 0.000 1.262 170 C CA 0.791 59.867 59.018 0.095 0.000 1.733 170 C CB -0.793 26.987 27.740 0.068 0.000 2.010 170 C HN 0.524 nan 8.230 nan 0.000 0.483 171 I N 1.038 121.558 120.570 -0.083 0.000 2.252 171 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 171 I C 2.742 178.685 176.117 -0.290 0.000 1.102 171 I CA 1.744 62.951 61.300 -0.155 0.000 1.385 171 I CB -0.959 36.953 38.000 -0.147 0.000 1.064 171 I HN 0.436 nan 8.210 nan 0.000 0.414 172 G N -0.154 108.311 108.800 -0.557 0.000 2.418 172 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.217 172 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.217 172 G C 1.531 176.049 174.900 -0.637 0.000 1.158 172 G CA 1.145 45.444 45.100 -1.336 0.000 0.771 172 G HN 0.403 nan 8.290 nan 0.000 0.545 173 H N 1.151 120.031 119.070 -0.316 0.000 2.423 173 H HA 0.187 4.742 4.556 -0.001 0.000 0.297 173 H C 2.597 177.899 175.328 -0.043 0.000 1.075 173 H CA 1.517 57.543 56.048 -0.036 0.000 1.342 173 H CB -0.250 29.560 29.762 0.081 0.000 1.395 173 H HN 0.279 nan 8.280 nan 0.000 0.530 174 A N 0.597 123.309 122.820 -0.180 0.000 1.902 174 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 174 A C 2.383 179.838 177.584 -0.214 0.000 1.181 174 A CA 1.551 53.455 52.037 -0.223 0.000 0.623 174 A CB -0.952 17.950 19.000 -0.164 0.000 0.818 174 A HN 0.491 nan 8.150 nan 0.000 0.443 175 L N 0.226 121.339 121.223 -0.184 0.000 2.042 175 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 175 L C 2.099 178.920 176.870 -0.082 0.000 1.076 175 L CA 2.564 57.333 54.840 -0.118 0.000 0.749 175 L CB -0.740 41.267 42.059 -0.088 0.000 0.893 175 L HN 0.537 nan 8.230 nan 0.000 0.432 176 E N -0.415 119.741 120.200 -0.074 0.000 2.051 176 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 176 E C 2.272 178.812 176.600 -0.101 0.000 0.991 176 E CA 1.621 58.007 56.400 -0.024 0.000 0.799 176 E CB -0.333 29.417 29.700 0.082 0.000 0.748 176 E HN 0.529 nan 8.360 nan 0.000 0.449 177 L N 0.672 121.751 121.223 -0.240 0.000 2.083 177 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 177 L C 2.439 179.236 176.870 -0.121 0.000 1.083 177 L CA 0.935 55.658 54.840 -0.195 0.000 0.752 177 L CB -0.326 41.570 42.059 -0.272 0.000 0.899 177 L HN 0.175 nan 8.230 nan 0.000 0.433 178 I N -0.763 119.731 120.570 -0.127 0.000 2.252 178 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 178 I C 2.619 178.700 176.117 -0.061 0.000 1.102 178 I CA 1.221 62.461 61.300 -0.100 0.000 1.385 178 I CB -0.237 37.696 38.000 -0.113 0.000 1.064 178 I HN 0.323 nan 8.210 nan 0.000 0.414 179 Q N 0.443 120.216 119.800 -0.045 0.000 2.135 179 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 179 Q C 2.204 178.198 176.000 -0.010 0.000 0.981 179 Q CA 1.333 57.126 55.803 -0.016 0.000 0.856 179 Q CB -0.117 28.624 28.738 0.006 0.000 0.902 179 Q HN 0.524 nan 8.270 nan 0.000 0.425 180 L N -0.674 120.541 121.223 -0.014 0.000 2.552 180 L HA 0.031 4.370 4.340 -0.001 0.000 0.227 180 L C 1.180 178.045 176.870 -0.009 0.000 1.146 180 L CA 0.476 55.314 54.840 -0.003 0.000 0.858 180 L CB -0.210 41.852 42.059 0.005 0.000 0.969 180 L HN 0.453 nan 8.230 nan 0.000 0.451 181 G N -0.010 108.778 108.800 -0.021 0.000 2.143 181 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.248 181 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.248 181 G C 1.001 175.888 174.900 -0.022 0.000 0.991 181 G CA 0.572 45.660 45.100 -0.020 0.000 0.689 181 G HN 0.391 nan 8.290 nan 0.000 0.522 182 K N -0.986 119.397 120.400 -0.028 0.000 2.243 182 K HA 0.098 4.417 4.320 -0.001 0.000 0.201 182 K C 0.958 177.537 176.600 -0.034 0.000 1.051 182 K CA 0.830 57.105 56.287 -0.020 0.000 0.970 182 K CB 0.059 32.554 32.500 -0.009 0.000 0.755 182 K HN 0.422 nan 8.250 nan 0.000 0.465 183 Q N -0.421 119.338 119.800 -0.069 0.000 2.416 183 Q HA 0.144 4.484 4.340 -0.001 0.000 0.281 183 Q C -0.569 175.344 176.000 -0.146 0.000 1.067 183 Q CA -0.342 55.401 55.803 -0.100 0.000 0.809 183 Q CB 1.992 30.655 28.738 -0.125 0.000 1.418 183 Q HN -0.056 nan 8.270 nan 0.000 0.411 184 D N 0.117 120.391 120.400 -0.210 0.000 2.380 184 D HA 0.303 4.943 4.640 -0.001 0.000 0.212 184 D C 0.176 176.225 176.300 -0.418 0.000 1.021 184 D CA 0.676 54.474 54.000 -0.336 0.000 0.884 184 D CB 1.384 41.882 40.800 -0.503 0.000 1.001 184 D HN 0.351 nan 8.370 nan 0.000 0.506 185 I N 0.640 120.983 120.570 -0.378 0.000 2.619 185 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 185 I C -1.214 174.654 176.117 -0.415 0.000 1.100 185 I CA -0.810 60.228 61.300 -0.435 0.000 1.043 185 I CB 3.317 41.018 38.000 -0.497 0.000 1.239 185 I HN -0.425 nan 8.210 nan 0.000 0.420 186 V N 5.775 125.410 119.914 -0.465 0.000 2.524 186 V HA 0.373 4.492 4.120 -0.001 0.000 0.297 186 V C -0.814 175.031 176.094 -0.416 0.000 1.035 186 V CA -0.572 61.513 62.300 -0.358 0.000 0.867 186 V CB 1.629 33.313 31.823 -0.232 0.000 1.004 186 V HN 0.378 nan 8.190 nan 0.000 0.426 187 F N 3.567 123.439 119.950 -0.130 0.000 2.444 187 F HA 0.682 5.209 4.527 -0.000 0.000 0.360 187 F C 0.774 176.509 175.800 -0.108 0.000 1.106 187 F CA -0.063 57.858 58.000 -0.132 0.000 1.170 187 F CB 1.040 39.941 39.000 -0.165 0.000 1.113 187 F HN 0.568 nan 8.300 nan 0.000 0.521 188 A N 2.608 125.444 122.820 0.028 0.000 2.365 188 A HA 0.955 5.274 4.320 -0.001 0.000 0.318 188 A C 0.061 177.645 177.584 -0.001 0.000 1.091 188 A CA 0.072 52.110 52.037 0.001 0.000 0.763 188 A CB 1.346 20.318 19.000 -0.046 0.000 1.248 188 A HN 0.989 nan 8.150 nan 0.000 0.442 189 G N -0.378 108.424 108.800 0.004 0.000 2.392 189 G HA2 0.703 4.662 3.960 -0.001 0.000 0.260 189 G HA3 0.703 4.662 3.960 -0.001 0.000 0.260 189 G C -0.321 174.576 174.900 -0.006 0.000 1.226 189 G CA 0.406 45.498 45.100 -0.015 0.000 0.913 189 G HN 2.080 nan 8.290 nan 0.000 0.483 190 G N -2.082 106.706 108.800 -0.020 0.000 2.506 190 G HA2 0.840 4.800 3.960 -0.001 0.000 0.292 190 G HA3 0.840 4.800 3.960 -0.001 0.000 0.292 190 G C -0.652 174.246 174.900 -0.003 0.000 1.425 190 G CA 0.459 45.554 45.100 -0.009 0.000 0.788 190 G HN 1.898 nan 8.290 nan 0.000 0.490 191 G N -1.133 107.685 108.800 0.030 0.000 2.690 191 G HA2 0.656 4.616 3.960 -0.001 0.000 0.293 191 G HA3 0.656 4.616 3.960 -0.001 0.000 0.293 191 G C -1.900 173.054 174.900 0.089 0.000 1.399 191 G CA -0.417 44.736 45.100 0.087 0.000 0.890 191 G HN 0.653 nan 8.290 nan 0.000 0.485 192 E N -0.096 120.198 120.200 0.158 0.000 2.311 192 E HA 0.326 4.675 4.350 -0.001 0.000 0.281 192 E C -0.234 176.503 176.600 0.228 0.000 0.905 192 E CA -0.678 55.803 56.400 0.134 0.000 0.778 192 E CB 1.447 31.192 29.700 0.074 0.000 1.240 192 E HN 0.712 nan 8.360 nan 0.000 0.410 193 E N 3.160 123.455 120.200 0.160 0.000 2.345 193 E HA 0.411 4.761 4.350 -0.001 0.000 0.259 193 E C -0.780 175.924 176.600 0.172 0.000 1.117 193 E CA -0.833 55.671 56.400 0.173 0.000 0.913 193 E CB 1.177 30.908 29.700 0.052 0.000 1.057 193 E HN 0.267 nan 8.360 nan 0.000 0.432 194 L N 2.426 123.752 121.223 0.172 0.000 2.343 194 L HA 0.448 4.788 4.340 -0.001 0.000 0.278 194 L C -1.336 175.679 176.870 0.241 0.000 0.996 194 L CA -0.300 54.650 54.840 0.183 0.000 0.831 194 L CB 0.859 42.940 42.059 0.037 0.000 1.232 194 L HN 0.920 nan 8.230 nan 0.000 0.413 195 C N 2.114 121.624 119.300 0.350 0.000 3.239 195 C HA 0.439 4.898 4.460 -0.001 0.000 0.329 195 C C 1.058 176.301 174.990 0.422 0.000 1.252 195 C CA -0.975 58.245 59.018 0.337 0.000 1.323 195 C CB 0.668 28.434 27.740 0.044 0.000 1.663 195 C HN 1.049 nan 8.230 nan 0.000 0.487 196 W N 0.712 122.287 121.300 0.459 0.000 2.402 196 W HA 0.118 4.777 4.660 -0.001 0.000 0.286 196 W C 0.218 176.808 176.519 0.119 0.000 1.221 196 W CA 1.124 58.633 57.345 0.274 0.000 1.257 196 W CB -1.034 28.581 29.460 0.259 0.000 1.120 196 W HN 0.817 nan 8.180 nan 0.000 0.551 200 C N 0.971 120.276 119.300 0.008 0.000 2.419 200 C HA 0.052 4.512 4.460 -0.001 0.000 0.281 200 C C 1.990 176.977 174.990 -0.004 0.000 1.336 200 C CA 1.590 60.619 59.018 0.019 0.000 1.770 200 C CB -1.433 26.395 27.740 0.148 0.000 1.929 200 C HN 0.614 nan 8.230 nan 0.000 0.509 201 E N 0.536 120.717 120.200 -0.032 0.000 2.072 201 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 201 E C 1.769 178.222 176.600 -0.245 0.000 0.985 201 E CA 1.449 57.745 56.400 -0.172 0.000 0.801 201 E CB -0.330 29.192 29.700 -0.298 0.000 0.750 201 E HN 0.783 nan 8.360 nan 0.000 0.452 202 F N 1.154 121.043 119.950 -0.102 0.000 2.206 202 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 202 F C 2.249 177.967 175.800 -0.136 0.000 1.090 202 F CA 0.962 58.892 58.000 -0.116 0.000 1.323 202 F CB -0.087 38.837 39.000 -0.127 0.000 1.028 202 F HN -0.029 nan 8.300 nan 0.000 0.492 203 D N 0.554 120.962 120.400 0.014 0.000 2.144 203 D HA -0.029 4.611 4.640 -0.001 0.000 0.200 203 D C 1.343 177.624 176.300 -0.031 0.000 0.978 203 D CA 0.781 54.751 54.000 -0.049 0.000 0.833 203 D CB -0.275 40.471 40.800 -0.091 0.000 0.961 203 D HN 0.130 nan 8.370 nan 0.000 0.470 207 A N 0.068 122.927 122.820 0.064 0.000 2.072 207 A HA 0.579 4.899 4.320 -0.001 0.000 0.216 207 A C 1.055 178.512 177.584 -0.211 0.000 1.156 207 A CA 0.531 52.617 52.037 0.082 0.000 0.701 207 A CB -0.068 19.125 19.000 0.323 0.000 0.816 207 A HN 0.374 nan 8.150 nan 0.000 0.458 208 L N -0.126 120.938 121.223 -0.266 0.000 2.343 208 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 208 L C 0.701 177.492 176.870 -0.131 0.000 1.056 208 L CA -0.572 54.059 54.840 -0.348 0.000 0.804 208 L CB 1.488 43.352 42.059 -0.326 0.000 1.203 208 L HN 0.139 nan 8.230 nan 0.000 0.440 209 S N 0.240 115.899 115.700 -0.068 0.000 2.537 209 S HA 0.122 4.592 4.470 -0.001 0.000 0.286 209 S C 0.781 175.386 174.600 0.008 0.000 1.299 209 S CA 0.178 58.404 58.200 0.042 0.000 1.067 209 S CB 0.331 63.604 63.200 0.122 0.000 0.864 209 S HN 0.835 nan 8.310 nan 0.000 0.494 210 T N 1.423 115.975 114.554 -0.003 0.000 3.041 210 T HA 0.338 4.688 4.350 -0.001 0.000 0.276 210 T C 0.772 175.412 174.700 -0.101 0.000 0.948 210 T CA -0.441 61.609 62.100 -0.084 0.000 0.885 210 T CB -0.079 68.722 68.868 -0.111 0.000 1.175 210 T HN 0.589 nan 8.240 nan 0.000 0.529 211 K N 0.288 120.621 120.400 -0.111 0.000 2.374 211 K HA 0.271 4.591 4.320 -0.001 0.000 0.196 211 K C -0.409 175.886 176.600 -0.509 0.000 1.023 211 K CA 0.154 56.249 56.287 -0.319 0.000 1.103 211 K CB 0.204 32.448 32.500 -0.428 0.000 0.848 211 K HN 0.433 nan 8.250 nan 0.000 0.528 212 Y N -0.400 119.907 120.300 0.010 0.000 2.715 212 Y HA 0.191 4.741 4.550 -0.001 0.000 0.255 212 Y C 0.825 176.763 175.900 0.063 0.000 1.139 212 Y CA -0.664 57.458 58.100 0.036 0.000 1.151 212 Y CB 0.164 38.648 38.460 0.040 0.000 1.201 212 Y HN -0.002 nan 8.280 nan 0.000 0.556 213 N N 0.616 119.406 118.700 0.149 0.000 2.272 213 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 213 N C 0.818 176.500 175.510 0.287 0.000 1.014 213 N CA 1.487 54.664 53.050 0.212 0.000 0.870 213 N CB 0.028 38.616 38.487 0.168 0.000 0.975 213 N HN 0.427 nan 8.380 nan 0.000 0.433 214 D N -0.525 119.985 120.400 0.184 0.000 2.347 214 D HA -0.010 4.629 4.640 -0.001 0.000 0.213 214 D C 0.427 176.800 176.300 0.122 0.000 0.985 214 D CA 0.755 54.831 54.000 0.127 0.000 0.879 214 D CB 0.085 40.928 40.800 0.071 0.000 0.919 214 D HN 0.318 nan 8.370 nan 0.000 0.526 215 T N -2.440 112.214 114.554 0.167 0.000 3.428 215 T HA 0.315 4.665 4.350 -0.001 0.000 0.301 215 T C -2.392 172.404 174.700 0.162 0.000 1.323 215 T CA -1.591 60.597 62.100 0.146 0.000 1.647 215 T CB 1.820 70.776 68.868 0.147 0.000 0.871 215 T HN -0.292 nan 8.240 nan 0.000 0.627 216 P HA -0.104 nan 4.420 nan 0.000 0.216 216 P C 1.769 179.132 177.300 0.104 0.000 1.154 216 P CA 1.467 64.665 63.100 0.164 0.000 0.865 216 P CB -0.056 31.763 31.700 0.198 0.000 0.789 217 A N -0.717 122.149 122.820 0.077 0.000 2.172 217 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 217 A C 1.843 179.422 177.584 -0.008 0.000 1.154 217 A CA 1.285 53.344 52.037 0.037 0.000 0.701 217 A CB -0.843 18.175 19.000 0.030 0.000 0.789 217 A HN 0.218 nan 8.150 nan 0.000 0.465 218 K N -0.829 119.556 120.400 -0.026 0.000 2.358 218 K HA 0.317 4.636 4.320 -0.001 0.000 0.197 218 K C 1.896 178.278 176.600 -0.364 0.000 1.025 218 K CA 0.496 56.700 56.287 -0.138 0.000 1.104 218 K CB 0.201 32.650 32.500 -0.085 0.000 0.855 218 K HN 0.369 nan 8.250 nan 0.000 0.531 219 A N 1.391 124.084 122.820 -0.211 0.000 1.877 219 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 219 A C 1.425 178.901 177.584 -0.180 0.000 1.186 219 A CA 1.147 53.057 52.037 -0.211 0.000 0.620 219 A CB -0.105 18.940 19.000 0.075 0.000 0.822 219 A HN 0.163 nan 8.150 nan 0.000 0.443 220 S N 0.496 116.146 115.700 -0.084 0.000 2.439 220 S HA 0.461 4.931 4.470 -0.001 0.000 0.282 220 S C 0.167 174.709 174.600 -0.096 0.000 1.170 220 S CA -0.644 57.532 58.200 -0.040 0.000 1.054 220 S CB -0.069 63.141 63.200 0.016 0.000 0.956 220 S HN 0.501 nan 8.310 nan 0.000 0.490 221 R N 2.697 123.139 120.500 -0.096 0.000 2.640 221 R HA 0.185 4.524 4.340 -0.001 0.000 0.240 221 R C -0.853 175.402 176.300 -0.075 0.000 1.519 221 R CA -0.625 55.415 56.100 -0.100 0.000 1.570 221 R CB -0.978 29.234 30.300 -0.147 0.000 1.446 221 R HN 0.444 nan 8.270 nan 0.000 0.738 222 T N 2.286 116.760 114.554 -0.133 0.000 2.891 222 T HA -0.067 4.283 4.350 -0.001 0.000 0.296 222 T C 0.012 174.610 174.700 -0.170 0.000 1.025 222 T CA 0.905 62.852 62.100 -0.255 0.000 1.149 222 T CB -0.092 68.481 68.868 -0.491 0.000 1.007 222 T HN 0.509 nan 8.240 nan 0.000 0.528 223 Y N -1.316 118.994 120.300 0.017 0.000 4.929 223 Y HA -0.202 4.347 4.550 -0.001 0.000 0.253 223 Y C 0.663 176.576 175.900 0.022 0.000 0.946 223 Y CA 0.354 58.467 58.100 0.022 0.000 1.905 223 Y CB -2.448 36.022 38.460 0.017 0.000 1.400 223 Y HN 0.778 nan 8.280 nan 0.000 0.531 224 D N 0.540 121.024 120.400 0.141 0.000 2.302 224 D HA 0.257 4.897 4.640 -0.001 0.000 0.248 224 D C 1.155 177.514 176.300 0.098 0.000 1.094 224 D CA 0.034 54.090 54.000 0.094 0.000 0.897 224 D CB 0.847 41.675 40.800 0.045 0.000 1.200 224 D HN 0.271 nan 8.370 nan 0.000 0.429 225 Q N 1.258 121.110 119.800 0.087 0.000 2.234 225 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 225 Q C 0.116 176.173 176.000 0.095 0.000 0.980 225 Q CA 1.069 56.922 55.803 0.084 0.000 0.869 225 Q CB 0.180 28.959 28.738 0.067 0.000 0.912 225 Q HN 0.554 nan 8.270 nan 0.000 0.436 226 D N 0.504 120.971 120.400 0.111 0.000 2.395 226 D HA 0.023 4.663 4.640 -0.001 0.000 0.226 226 D C -0.078 176.349 176.300 0.212 0.000 1.146 226 D CA 0.005 54.100 54.000 0.158 0.000 0.830 226 D CB -0.053 40.863 40.800 0.194 0.000 0.958 226 D HN 0.295 nan 8.370 nan 0.000 0.501 227 R N 1.339 121.927 120.500 0.147 0.000 2.694 227 R HA 0.156 4.496 4.340 -0.001 0.000 0.268 227 R C -0.058 176.348 176.300 0.176 0.000 1.061 227 R CA 0.148 56.332 56.100 0.141 0.000 1.133 227 R CB 0.393 30.750 30.300 0.095 0.000 1.020 227 R HN -0.173 nan 8.270 nan 0.000 0.475 228 D N 0.200 120.718 120.400 0.196 0.000 2.822 228 D HA 0.226 4.866 4.640 -0.001 0.000 0.327 228 D C 0.020 176.394 176.300 0.124 0.000 1.577 228 D CA 0.049 54.143 54.000 0.157 0.000 0.785 228 D CB 0.417 41.312 40.800 0.158 0.000 1.199 228 D HN 0.922 nan 8.370 nan 0.000 0.443 229 G N 0.326 109.205 108.800 0.132 0.000 2.406 229 G HA2 0.261 4.220 3.960 -0.001 0.000 0.680 229 G HA3 0.261 4.220 3.960 -0.001 0.000 0.680 229 G C -0.621 174.371 174.900 0.153 0.000 1.338 229 G CA -0.700 44.469 45.100 0.117 0.000 0.941 229 G HN 0.323 nan 8.290 nan 0.000 0.633 230 F N -0.504 119.518 119.950 0.120 0.000 2.368 230 F HA 0.821 5.347 4.527 -0.001 0.000 0.315 230 F C 0.227 176.089 175.800 0.104 0.000 1.145 230 F CA -1.425 56.640 58.000 0.108 0.000 1.095 230 F CB 1.264 40.360 39.000 0.160 0.000 1.286 230 F HN 0.395 nan 8.300 nan 0.000 0.530 231 V N 4.040 124.186 119.914 0.387 0.000 2.347 231 V HA 0.266 4.386 4.120 -0.001 0.000 0.280 231 V C 0.182 176.533 176.094 0.429 0.000 1.021 231 V CA -0.850 61.616 62.300 0.277 0.000 0.847 231 V CB 1.073 33.028 31.823 0.220 0.000 0.990 231 V HN 0.845 nan 8.190 nan 0.000 0.444 232 I N 4.659 125.445 120.570 0.360 0.000 2.634 232 I HA 0.545 4.714 4.170 -0.001 0.000 0.284 232 I C 0.484 176.802 176.117 0.335 0.000 1.124 232 I CA 0.452 61.974 61.300 0.370 0.000 1.417 232 I CB 0.933 39.065 38.000 0.220 0.000 1.396 232 I HN 0.794 nan 8.210 nan 0.000 0.571 233 A N 4.903 127.863 122.820 0.233 0.000 2.564 233 A HA 0.886 5.206 4.320 -0.001 0.000 0.288 233 A C -0.585 177.061 177.584 0.103 0.000 1.164 233 A CA -0.135 51.997 52.037 0.158 0.000 0.712 233 A CB 1.303 20.395 19.000 0.152 0.000 1.303 233 A HN 0.814 nan 8.150 nan 0.000 0.418 234 G N -1.913 106.905 108.800 0.029 0.000 3.042 234 G HA2 0.924 4.883 3.960 -0.001 0.000 0.278 234 G HA3 0.924 4.883 3.960 -0.001 0.000 0.278 234 G C -0.001 174.869 174.900 -0.051 0.000 1.371 234 G CA -0.311 44.803 45.100 0.023 0.000 1.009 234 G HN 2.311 nan 8.290 nan 0.000 0.523 235 G N -2.422 106.305 108.800 -0.121 0.000 2.346 235 G HA2 0.595 4.555 3.960 -0.001 0.000 0.294 235 G HA3 0.595 4.555 3.960 -0.001 0.000 0.294 235 G C -0.413 174.521 174.900 0.056 0.000 1.294 235 G CA 0.159 45.127 45.100 -0.220 0.000 0.962 235 G HN 1.981 nan 8.290 nan 0.000 0.508 236 G N -1.687 107.210 108.800 0.162 0.000 2.704 236 G HA2 1.029 4.988 3.960 -0.001 0.000 0.293 236 G HA3 1.029 4.988 3.960 -0.001 0.000 0.293 236 G C -0.213 174.791 174.900 0.173 0.000 1.421 236 G CA 0.545 45.728 45.100 0.138 0.000 0.870 236 G HN 2.057 nan 8.290 nan 0.000 0.492 240 V N 3.440 123.320 119.914 -0.057 0.000 2.348 240 V HA 0.513 4.632 4.120 -0.001 0.000 0.270 240 V C 0.242 176.224 176.094 -0.187 0.000 1.037 240 V CA -0.396 61.802 62.300 -0.169 0.000 0.872 240 V CB 1.215 32.967 31.823 -0.118 0.000 1.002 240 V HN 0.779 nan 8.190 nan 0.000 0.464 241 V N 5.106 124.870 119.914 -0.249 0.000 2.407 241 V HA 0.500 4.620 4.120 -0.001 0.000 0.278 241 V C 0.026 175.975 176.094 -0.242 0.000 1.037 241 V CA -0.355 61.824 62.300 -0.202 0.000 0.900 241 V CB 1.498 33.211 31.823 -0.185 0.000 0.983 241 V HN 0.969 nan 8.190 nan 0.000 0.459 242 E N 2.587 122.675 120.200 -0.187 0.000 2.314 242 E HA 0.315 4.664 4.350 -0.001 0.000 0.272 242 E C -0.826 175.687 176.600 -0.146 0.000 0.884 242 E CA -0.727 55.559 56.400 -0.190 0.000 0.753 242 E CB 1.815 31.429 29.700 -0.142 0.000 1.213 242 E HN 0.700 nan 8.360 nan 0.000 0.432 243 E N 3.892 124.004 120.200 -0.146 0.000 2.415 243 E HA -0.042 4.308 4.350 -0.001 0.000 0.263 243 E C 0.836 177.400 176.600 -0.060 0.000 0.995 243 E CA -0.071 56.273 56.400 -0.093 0.000 0.915 243 E CB 1.049 30.699 29.700 -0.083 0.000 0.951 243 E HN 0.644 nan 8.360 nan 0.000 0.449 244 L N 5.733 126.906 121.223 -0.085 0.000 1.997 244 L HA -0.255 4.085 4.340 -0.001 0.000 0.216 244 L C 1.896 178.714 176.870 -0.086 0.000 1.074 244 L CA 2.022 56.784 54.840 -0.129 0.000 0.763 244 L CB -0.373 41.608 42.059 -0.131 0.000 0.890 244 L HN 0.554 nan 8.230 nan 0.000 0.434 245 E N -1.253 118.929 120.200 -0.030 0.000 2.153 245 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 245 E C 2.199 178.799 176.600 -0.001 0.000 0.988 245 E CA 1.264 57.656 56.400 -0.013 0.000 0.811 245 E CB -0.678 29.025 29.700 0.004 0.000 0.746 245 E HN 0.689 nan 8.360 nan 0.000 0.466 246 H N 0.591 119.619 119.070 -0.071 0.000 2.357 246 H HA 0.014 4.570 4.556 -0.001 0.000 0.301 246 H C 1.833 177.114 175.328 -0.077 0.000 1.082 246 H CA 1.629 57.637 56.048 -0.067 0.000 1.342 246 H CB 0.250 29.968 29.762 -0.073 0.000 1.389 246 H HN 0.127 nan 8.280 nan 0.000 0.511 247 A N 1.233 124.077 122.820 0.039 0.000 1.873 247 A HA -0.083 4.237 4.320 -0.001 0.000 0.215 247 A C 2.864 180.396 177.584 -0.087 0.000 1.186 247 A CA 1.153 53.170 52.037 -0.033 0.000 0.616 247 A CB -0.852 18.096 19.000 -0.086 0.000 0.823 247 A HN 0.403 nan 8.150 nan 0.000 0.442 248 L N -0.696 120.469 121.223 -0.097 0.000 2.046 248 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 248 L C 3.079 179.908 176.870 -0.069 0.000 1.077 248 L CA 1.071 55.867 54.840 -0.075 0.000 0.747 248 L CB -0.615 41.412 42.059 -0.052 0.000 0.896 248 L HN 0.437 nan 8.230 nan 0.000 0.432 249 A N 1.055 123.818 122.820 -0.094 0.000 1.978 249 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 249 A C 2.268 179.779 177.584 -0.121 0.000 1.170 249 A CA 1.887 53.859 52.037 -0.109 0.000 0.636 249 A CB -0.523 18.389 19.000 -0.148 0.000 0.810 249 A HN 0.603 nan 8.150 nan 0.000 0.448 250 R N -1.718 118.696 120.500 -0.144 0.000 2.362 250 R HA 0.369 4.708 4.340 -0.001 0.000 0.227 250 R C 0.978 177.240 176.300 -0.063 0.000 0.905 250 R CA 0.676 56.707 56.100 -0.115 0.000 1.067 250 R CB -0.461 29.753 30.300 -0.142 0.000 1.078 250 R HN 0.772 nan 8.270 nan 0.000 0.516 251 G N 0.815 109.584 108.800 -0.053 0.000 2.182 251 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 251 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 251 G C 0.266 175.156 174.900 -0.017 0.000 1.042 251 G CA 0.053 45.136 45.100 -0.028 0.000 0.775 251 G HN 0.693 nan 8.290 nan 0.000 0.501 252 A N 0.135 122.938 122.820 -0.028 0.000 2.425 252 A HA 0.518 4.838 4.320 -0.001 0.000 0.242 252 A C 0.653 178.232 177.584 -0.007 0.000 1.077 252 A CA 0.242 52.272 52.037 -0.012 0.000 0.781 252 A CB 0.191 19.172 19.000 -0.031 0.000 1.020 252 A HN 0.995 nan 8.150 nan 0.000 0.494 253 H N 1.971 120.988 119.070 -0.088 0.000 2.742 253 H HA 0.374 4.930 4.556 -0.001 0.000 0.302 253 H C -0.934 174.290 175.328 -0.174 0.000 1.069 253 H CA -0.142 55.814 56.048 -0.153 0.000 1.446 253 H CB 0.327 29.955 29.762 -0.223 0.000 1.462 253 H HN 0.485 nan 8.280 nan 0.000 0.499 254 I N 7.069 127.255 120.570 -0.640 0.000 2.307 254 I HA -0.031 4.139 4.170 -0.001 0.000 0.289 254 I C 0.163 175.921 176.117 -0.598 0.000 1.021 254 I CA -0.518 60.494 61.300 -0.480 0.000 1.224 254 I CB 0.813 38.657 38.000 -0.261 0.000 1.376 254 I HN 0.699 nan 8.210 nan 0.000 0.470 255 Y N 5.185 125.237 120.300 -0.414 0.000 2.163 255 Y HA 0.108 4.658 4.550 -0.001 0.000 0.288 255 Y C 1.330 177.173 175.900 -0.094 0.000 1.136 255 Y CA 1.116 59.088 58.100 -0.214 0.000 1.147 255 Y CB 0.128 38.543 38.460 -0.075 0.000 0.987 255 Y HN 0.674 nan 8.280 nan 0.000 0.509 256 A N -0.864 122.013 122.820 0.094 0.000 2.540 256 A HA 0.429 4.749 4.320 -0.001 0.000 0.291 256 A C -1.520 176.089 177.584 0.042 0.000 1.083 256 A CA -0.830 51.252 52.037 0.076 0.000 0.650 256 A CB 0.831 19.879 19.000 0.080 0.000 1.292 256 A HN 0.073 nan 8.150 nan 0.000 0.435 257 E N 0.423 120.661 120.200 0.063 0.000 2.191 257 E HA 0.606 4.955 4.350 -0.001 0.000 0.274 257 E C -1.131 175.488 176.600 0.033 0.000 0.948 257 E CA -0.636 55.788 56.400 0.039 0.000 0.802 257 E CB 0.953 30.711 29.700 0.097 0.000 1.137 257 E HN 0.496 nan 8.360 nan 0.000 0.397 258 I N 5.862 126.437 120.570 0.008 0.000 2.294 258 I HA 0.035 4.204 4.170 -0.001 0.000 0.295 258 I C 1.120 177.258 176.117 0.035 0.000 1.098 258 I CA -0.278 61.029 61.300 0.012 0.000 1.277 258 I CB 0.691 38.679 38.000 -0.020 0.000 1.434 258 I HN 0.485 nan 8.210 nan 0.000 0.498 259 V N 2.609 122.554 119.914 0.052 0.000 3.650 259 V HA 0.501 4.621 4.120 -0.001 0.000 0.271 259 V C 0.730 176.867 176.094 0.071 0.000 1.281 259 V CA 0.252 62.588 62.300 0.060 0.000 1.120 259 V CB -0.026 31.833 31.823 0.059 0.000 0.856 259 V HN 0.713 nan 8.190 nan 0.000 0.443 260 G N -0.619 108.235 108.800 0.089 0.000 2.742 260 G HA2 0.558 4.517 3.960 -0.001 0.000 0.296 260 G HA3 0.558 4.517 3.960 -0.001 0.000 0.296 260 G C -2.342 172.673 174.900 0.191 0.000 1.436 260 G CA -0.614 44.554 45.100 0.113 0.000 0.928 260 G HN 0.389 nan 8.290 nan 0.000 0.520 261 Y N 0.778 121.099 120.300 0.034 0.000 2.358 261 Y HA 0.654 5.204 4.550 -0.001 0.000 0.324 261 Y C -0.256 175.676 175.900 0.054 0.000 1.123 261 Y CA -1.010 57.116 58.100 0.042 0.000 1.067 261 Y CB 1.660 40.149 38.460 0.048 0.000 1.230 261 Y HN 0.905 nan 8.280 nan 0.000 0.429 262 G N 3.017 111.724 108.800 -0.155 0.000 2.452 262 G HA2 0.782 4.742 3.960 -0.001 0.000 0.324 262 G HA3 0.782 4.742 3.960 -0.001 0.000 0.324 262 G C -1.708 173.004 174.900 -0.315 0.000 1.214 262 G CA -0.599 44.344 45.100 -0.260 0.000 0.947 262 G HN 1.190 nan 8.290 nan 0.000 0.478 263 A N 1.433 124.085 122.820 -0.280 0.000 2.442 263 A HA 0.867 5.186 4.320 -0.001 0.000 0.284 263 A C -0.046 177.529 177.584 -0.015 0.000 1.058 263 A CA -0.047 51.969 52.037 -0.035 0.000 0.738 263 A CB 1.294 20.271 19.000 -0.039 0.000 1.242 263 A HN 1.609 nan 8.150 nan 0.000 0.421 264 T N -1.472 113.111 114.554 0.049 0.000 2.696 264 T HA 0.868 5.218 4.350 -0.001 0.000 0.291 264 T C -0.326 174.387 174.700 0.022 0.000 1.095 264 T CA -0.421 61.681 62.100 0.004 0.000 1.026 264 T CB 1.684 70.536 68.868 -0.028 0.000 1.390 264 T HN 1.452 nan 8.240 nan 0.000 0.513 265 S N -1.114 114.580 115.700 -0.010 0.000 2.549 265 S HA 0.471 4.941 4.470 -0.001 0.000 0.280 265 S C -0.281 174.297 174.600 -0.035 0.000 1.109 265 S CA -0.605 57.590 58.200 -0.009 0.000 0.905 265 S CB 1.666 64.862 63.200 -0.007 0.000 1.081 265 S HN 0.694 nan 8.310 nan 0.000 0.477 266 D N 2.440 122.815 120.400 -0.041 0.000 2.162 266 D HA 0.154 4.793 4.640 -0.001 0.000 0.203 266 D C 1.388 177.665 176.300 -0.039 0.000 0.967 266 D CA 1.442 55.408 54.000 -0.058 0.000 0.840 266 D CB -0.483 40.277 40.800 -0.067 0.000 0.972 266 D HN 1.059 nan 8.370 nan 0.000 0.482 267 G N 0.493 109.279 108.800 -0.023 0.000 2.314 267 G HA2 0.046 4.005 3.960 -0.001 0.000 0.292 267 G HA3 0.046 4.005 3.960 -0.001 0.000 0.292 267 G C 0.169 175.060 174.900 -0.015 0.000 1.059 267 G CA 0.629 45.719 45.100 -0.016 0.000 0.982 267 G HN 0.735 nan 8.290 nan 0.000 0.505 268 A N -1.034 121.779 122.820 -0.013 0.000 2.544 268 A HA 0.705 5.025 4.320 -0.001 0.000 0.291 268 A C 0.143 177.725 177.584 -0.003 0.000 1.055 268 A CA 0.739 52.770 52.037 -0.010 0.000 0.651 268 A CB 0.417 19.406 19.000 -0.019 0.000 1.296 268 A HN 1.640 nan 8.150 nan 0.000 0.431 272 A N 1.556 124.356 122.820 -0.032 0.000 2.320 272 A HA 0.925 5.245 4.320 -0.001 0.000 0.334 272 A C -2.900 174.646 177.584 -0.063 0.000 1.147 272 A CA -1.587 50.413 52.037 -0.062 0.000 0.820 272 A CB 0.908 19.910 19.000 0.004 0.000 1.218 272 A HN 0.190 nan 8.150 nan 0.000 0.482 273 P HA 0.219 nan 4.420 nan 0.000 0.274 273 P C 0.596 177.849 177.300 -0.078 0.000 1.231 273 P CA -0.103 62.943 63.100 -0.091 0.000 0.790 273 P CB 1.125 32.767 31.700 -0.097 0.000 0.951 274 S N 0.131 115.767 115.700 -0.106 0.000 2.503 274 S HA 0.268 4.738 4.470 -0.001 0.000 0.215 274 S C 1.584 176.122 174.600 -0.102 0.000 1.003 274 S CA 0.653 58.803 58.200 -0.084 0.000 0.910 274 S CB -0.779 62.377 63.200 -0.075 0.000 0.790 274 S HN 0.707 nan 8.310 nan 0.000 0.514 275 G N 2.038 110.739 108.800 -0.165 0.000 2.498 275 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.229 275 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.229 275 G C 0.945 175.743 174.900 -0.170 0.000 1.156 275 G CA 0.566 45.564 45.100 -0.171 0.000 0.680 275 G HN 0.472 nan 8.290 nan 0.000 0.512 276 E N 1.797 121.919 120.200 -0.130 0.000 2.072 276 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 276 E C 2.637 179.159 176.600 -0.130 0.000 0.985 276 E CA 2.105 58.439 56.400 -0.110 0.000 0.801 276 E CB -0.943 28.709 29.700 -0.079 0.000 0.750 276 E HN 0.631 nan 8.360 nan 0.000 0.452 277 G N 0.694 109.402 108.800 -0.153 0.000 2.422 277 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 277 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 277 G C 1.714 176.485 174.900 -0.216 0.000 1.140 277 G CA 1.107 46.115 45.100 -0.153 0.000 0.775 277 G HN 0.414 nan 8.290 nan 0.000 0.545 278 A N 0.209 122.805 122.820 -0.372 0.000 1.930 278 A HA 0.115 4.435 4.320 -0.001 0.000 0.217 278 A C 2.583 180.039 177.584 -0.213 0.000 1.175 278 A CA 1.652 53.358 52.037 -0.551 0.000 0.627 278 A CB -0.535 17.859 19.000 -1.009 0.000 0.815 278 A HN 0.227 nan 8.150 nan 0.000 0.443 279 V N 0.072 119.887 119.914 -0.166 0.000 2.295 279 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 279 V C 2.632 178.672 176.094 -0.089 0.000 1.049 279 V CA 2.305 64.541 62.300 -0.107 0.000 1.024 279 V CB -0.801 30.960 31.823 -0.102 0.000 0.648 279 V HN 0.531 nan 8.190 nan 0.000 0.447 280 R N -1.202 119.245 120.500 -0.089 0.000 2.120 280 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 280 R C 1.570 177.839 176.300 -0.053 0.000 1.123 280 R CA 0.936 56.994 56.100 -0.070 0.000 0.975 280 R CB -0.510 29.750 30.300 -0.067 0.000 0.866 280 R HN 0.539 nan 8.270 nan 0.000 0.446 288 G N 0.356 109.165 108.800 0.015 0.000 2.205 288 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.261 288 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.261 288 G C 0.433 175.349 174.900 0.026 0.000 0.980 288 G CA 0.336 45.448 45.100 0.020 0.000 0.632 288 G HN 1.860 nan 8.290 nan 0.000 0.533 289 V N 2.809 122.741 119.914 0.031 0.000 2.405 289 V HA 0.356 4.475 4.120 -0.001 0.000 0.264 289 V C 0.961 177.075 176.094 0.034 0.000 1.048 289 V CA 0.436 62.759 62.300 0.038 0.000 0.966 289 V CB 1.266 33.119 31.823 0.049 0.000 1.015 289 V HN 0.495 nan 8.190 nan 0.000 0.477 290 D N 2.676 123.094 120.400 0.030 0.000 2.413 290 D HA 0.053 4.693 4.640 -0.001 0.000 0.237 290 D C 0.512 176.828 176.300 0.027 0.000 1.171 290 D CA -0.088 53.927 54.000 0.025 0.000 0.839 290 D CB -0.001 40.810 40.800 0.018 0.000 0.950 290 D HN 0.605 nan 8.370 nan 0.000 0.499 291 T N -3.368 111.207 114.554 0.035 0.000 2.896 291 T HA 0.615 4.965 4.350 -0.001 0.000 0.297 291 T C -2.923 171.808 174.700 0.052 0.000 1.108 291 T CA -1.590 60.532 62.100 0.036 0.000 1.004 291 T CB 2.125 71.012 68.868 0.032 0.000 1.159 291 T HN -0.159 nan 8.240 nan 0.000 0.499 292 P HA 0.411 nan 4.420 nan 0.000 0.276 292 P C -0.577 176.763 177.300 0.067 0.000 1.252 292 P CA -0.722 62.420 63.100 0.070 0.000 0.802 292 P CB 0.525 32.258 31.700 0.054 0.000 1.035 293 I N 2.544 123.163 120.570 0.082 0.000 2.337 293 I HA 0.042 4.212 4.170 -0.001 0.000 0.291 293 I C 1.222 177.332 176.117 -0.011 0.000 1.046 293 I CA 0.216 61.545 61.300 0.047 0.000 1.324 293 I CB 0.261 38.302 38.000 0.069 0.000 1.409 293 I HN 0.310 nan 8.210 nan 0.000 0.494 294 D N 4.995 125.408 120.400 0.022 0.000 2.183 294 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 294 D C 0.249 176.591 176.300 0.070 0.000 0.962 294 D CA 1.482 55.501 54.000 0.032 0.000 0.849 294 D CB 0.503 41.334 40.800 0.052 0.000 0.978 294 D HN 0.549 nan 8.370 nan 0.000 0.488 298 V N 1.895 121.737 119.914 -0.120 0.000 3.185 298 V HA 0.229 4.348 4.120 -0.001 0.000 0.305 298 V C 1.808 177.836 176.094 -0.109 0.000 1.090 298 V CA 0.357 62.621 62.300 -0.061 0.000 1.107 298 V CB 0.984 32.843 31.823 0.061 0.000 1.061 298 V HN 0.846 nan 8.190 nan 0.000 0.480 299 H N 2.516 121.452 119.070 -0.223 0.000 2.395 299 H HA 0.159 4.715 4.556 -0.001 0.000 0.299 299 H C 1.452 176.651 175.328 -0.214 0.000 1.070 299 H CA 0.812 56.679 56.048 -0.302 0.000 1.356 299 H CB -0.854 28.640 29.762 -0.447 0.000 1.401 299 H HN 1.214 nan 8.280 nan 0.000 0.524 300 G N 0.947 109.590 108.800 -0.261 0.000 2.816 300 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.341 300 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.341 300 G C 1.013 175.646 174.900 -0.445 0.000 0.171 300 G CA 1.025 45.913 45.100 -0.353 0.000 1.218 300 G HN 0.766 nan 8.290 nan 0.000 0.433 301 T N -0.970 113.338 114.554 -0.410 0.000 3.081 301 T HA 0.361 4.711 4.350 -0.001 0.000 0.250 301 T C 1.336 176.018 174.700 -0.030 0.000 1.100 301 T CA 0.971 62.900 62.100 -0.284 0.000 1.038 301 T CB 0.293 69.003 68.868 -0.263 0.000 0.962 301 T HN 1.661 nan 8.240 nan 0.000 0.516 302 S N 0.635 116.314 115.700 -0.035 0.000 3.461 302 S HA -0.127 4.343 4.470 -0.001 0.000 0.282 302 S C 0.233 174.906 174.600 0.123 0.000 1.262 302 S CA 0.589 58.808 58.200 0.033 0.000 0.853 302 S CB -2.189 61.031 63.200 0.034 0.000 1.048 302 S HN 1.231 nan 8.310 nan 0.000 0.644 303 T N -0.813 113.831 114.554 0.150 0.000 2.907 303 T HA 0.656 5.006 4.350 -0.001 0.000 0.284 303 T C -1.499 173.289 174.700 0.146 0.000 1.004 303 T CA -1.545 60.664 62.100 0.181 0.000 1.063 303 T CB 1.548 70.555 68.868 0.233 0.000 0.992 303 T HN -0.055 nan 8.240 nan 0.000 0.483 304 P HA -0.083 nan 4.420 nan 0.000 0.215 304 P C 1.673 179.040 177.300 0.111 0.000 1.157 304 P CA 0.558 63.727 63.100 0.115 0.000 0.868 304 P CB -0.036 31.723 31.700 0.098 0.000 0.788 305 V N -0.286 119.692 119.914 0.107 0.000 2.346 305 V HA -0.085 4.034 4.120 -0.001 0.000 0.244 305 V C 2.622 178.778 176.094 0.104 0.000 1.037 305 V CA 2.369 64.724 62.300 0.092 0.000 1.029 305 V CB -1.946 29.924 31.823 0.078 0.000 0.663 305 V HN 0.146 nan 8.190 nan 0.000 0.454 306 G N 0.150 109.024 108.800 0.124 0.000 2.476 306 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 306 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 306 G C 1.187 176.204 174.900 0.195 0.000 1.164 306 G CA 1.342 46.533 45.100 0.151 0.000 0.768 306 G HN 0.507 nan 8.290 nan 0.000 0.560 307 D N -0.012 120.507 120.400 0.199 0.000 2.123 307 D HA -0.090 4.550 4.640 -0.001 0.000 0.196 307 D C 2.711 179.163 176.300 0.253 0.000 0.992 307 D CA 0.731 54.907 54.000 0.294 0.000 0.833 307 D CB -0.567 40.426 40.800 0.323 0.000 0.954 307 D HN 0.194 nan 8.370 nan 0.000 0.455 308 V N 1.037 121.046 119.914 0.158 0.000 2.343 308 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 308 V C 2.316 178.451 176.094 0.069 0.000 1.051 308 V CA 1.385 63.738 62.300 0.089 0.000 1.036 308 V CB -0.254 31.609 31.823 0.066 0.000 0.654 308 V HN 0.150 nan 8.190 nan 0.000 0.451 309 K N -0.047 120.399 120.400 0.078 0.000 2.057 309 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 309 K C 2.094 178.726 176.600 0.052 0.000 1.049 309 K CA 1.648 57.960 56.287 0.041 0.000 0.931 309 K CB -0.355 32.158 32.500 0.021 0.000 0.714 309 K HN 0.631 nan 8.250 nan 0.000 0.440 310 E N 0.958 121.243 120.200 0.142 0.000 2.051 310 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 310 E C 2.161 178.845 176.600 0.139 0.000 0.991 310 E CA 0.730 57.257 56.400 0.211 0.000 0.799 310 E CB -0.018 29.924 29.700 0.403 0.000 0.748 310 E HN 0.156 nan 8.360 nan 0.000 0.449 311 L N 0.179 121.447 121.223 0.074 0.000 2.042 311 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 311 L C 2.635 179.501 176.870 -0.006 0.000 1.076 311 L CA 1.301 56.117 54.840 -0.040 0.000 0.749 311 L CB -0.673 41.293 42.059 -0.155 0.000 0.893 311 L HN 0.322 nan 8.230 nan 0.000 0.432 312 G N -0.631 108.171 108.800 0.003 0.000 2.422 312 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 312 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 312 G C 1.757 176.655 174.900 -0.004 0.000 1.146 312 G CA 0.800 45.897 45.100 -0.004 0.000 0.769 312 G HN 0.477 nan 8.290 nan 0.000 0.547 313 A N 0.764 123.584 122.820 0.000 0.000 1.898 313 A HA 0.107 4.427 4.320 -0.001 0.000 0.216 313 A C 2.388 179.990 177.584 0.030 0.000 1.181 313 A CA 1.142 53.170 52.037 -0.014 0.000 0.620 313 A CB -0.332 18.636 19.000 -0.052 0.000 0.819 313 A HN 0.356 nan 8.150 nan 0.000 0.442 314 I N -0.882 119.745 120.570 0.094 0.000 2.208 314 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 314 I C 2.713 178.929 176.117 0.165 0.000 1.097 314 I CA 1.804 63.216 61.300 0.186 0.000 1.363 314 I CB -0.297 37.810 38.000 0.179 0.000 1.051 314 I HN 0.376 nan 8.210 nan 0.000 0.413 315 R N 1.075 121.622 120.500 0.078 0.000 2.115 315 R HA -0.219 4.121 4.340 -0.001 0.000 0.230 315 R C 2.189 178.504 176.300 0.026 0.000 1.111 315 R CA 1.607 57.742 56.100 0.057 0.000 0.976 315 R CB -0.131 30.181 30.300 0.020 0.000 0.870 315 R HN 0.374 nan 8.270 nan 0.000 0.445 316 E N -0.448 119.748 120.200 -0.007 0.000 2.150 316 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 316 E C 1.533 178.078 176.600 -0.092 0.000 0.985 316 E CA 1.103 57.478 56.400 -0.042 0.000 0.814 316 E CB 0.293 29.962 29.700 -0.050 0.000 0.752 316 E HN 0.226 nan 8.360 nan 0.000 0.466 317 V N -0.320 119.506 119.914 -0.148 0.000 2.500 317 V HA -0.074 4.046 4.120 -0.001 0.000 0.243 317 V C 1.141 176.948 176.094 -0.478 0.000 1.039 317 V CA 1.244 63.313 62.300 -0.385 0.000 1.053 317 V CB -0.164 31.288 31.823 -0.619 0.000 0.695 317 V HN 0.271 nan 8.190 nan 0.000 0.463 318 F N -0.396 119.550 119.950 -0.006 0.000 2.706 318 F HA 0.603 5.130 4.527 -0.001 0.000 0.313 318 F C 1.563 177.357 175.800 -0.009 0.000 1.096 318 F CA 0.326 58.323 58.000 -0.006 0.000 1.219 318 F CB -0.043 38.953 39.000 -0.006 0.000 1.051 318 F HN 0.231 nan 8.300 nan 0.000 0.568 319 G N 1.421 110.304 108.800 0.138 0.000 2.566 319 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.280 319 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.280 319 G C 0.814 175.768 174.900 0.089 0.000 1.225 319 G CA 0.458 45.607 45.100 0.081 0.000 0.966 319 G HN 0.239 nan 8.290 nan 0.000 0.560 320 N N 1.518 120.251 118.700 0.055 0.000 2.412 320 N HA 0.012 4.752 4.740 -0.001 0.000 0.184 320 N C 0.926 176.453 175.510 0.027 0.000 1.101 320 N CA 0.513 53.581 53.050 0.031 0.000 0.881 320 N CB -0.151 38.344 38.487 0.014 0.000 0.969 320 N HN 0.438 nan 8.380 nan 0.000 0.459 321 N N 0.760 119.496 118.700 0.060 0.000 3.243 321 N HA -0.002 4.737 4.740 -0.001 0.000 0.310 321 N C -0.088 175.420 175.510 -0.003 0.000 1.313 321 N CA 0.002 53.078 53.050 0.043 0.000 1.204 321 N CB 0.105 38.636 38.487 0.073 0.000 1.483 321 N HN 0.174 nan 8.380 nan 0.000 0.553 322 T N -2.429 112.061 114.554 -0.106 0.000 2.849 322 T HA 0.447 4.797 4.350 -0.001 0.000 0.284 322 T C -2.183 172.283 174.700 -0.390 0.000 1.004 322 T CA -1.691 60.178 62.100 -0.385 0.000 1.021 322 T CB 1.214 69.928 68.868 -0.256 0.000 1.013 322 T HN -0.063 nan 8.240 nan 0.000 0.527 323 P HA 0.383 nan 4.420 nan 0.000 0.274 323 P C -0.511 176.676 177.300 -0.188 0.000 1.260 323 P CA -0.550 62.352 63.100 -0.330 0.000 0.793 323 P CB -0.032 31.437 31.700 -0.385 0.000 1.048 324 A N 0.885 123.672 122.820 -0.055 0.000 2.498 324 A HA 0.290 4.609 4.320 -0.001 0.000 0.239 324 A C 0.039 177.625 177.584 0.002 0.000 1.068 324 A CA 0.395 52.456 52.037 0.040 0.000 0.766 324 A CB -0.846 18.247 19.000 0.154 0.000 1.003 324 A HN 0.424 nan 8.150 nan 0.000 0.497 325 I N 1.724 122.305 120.570 0.020 0.000 2.509 325 I HA 0.509 4.678 4.170 -0.001 0.000 0.293 325 I C 0.119 176.307 176.117 0.118 0.000 1.020 325 I CA -0.093 61.193 61.300 -0.024 0.000 1.088 325 I CB 2.349 40.350 38.000 0.002 0.000 1.267 325 I HN 0.811 nan 8.210 nan 0.000 0.430 326 S N 2.971 118.746 115.700 0.125 0.000 2.550 326 S HA 0.529 4.998 4.470 -0.001 0.000 0.270 326 S C -0.991 173.647 174.600 0.063 0.000 1.145 326 S CA -0.749 57.541 58.200 0.151 0.000 0.852 326 S CB 1.945 65.270 63.200 0.208 0.000 1.119 326 S HN 0.494 nan 8.310 nan 0.000 0.465 327 S N 1.291 116.977 115.700 -0.023 0.000 2.498 327 S HA 0.454 4.923 4.470 -0.001 0.000 0.324 327 S C 1.148 175.708 174.600 -0.066 0.000 1.071 327 S CA -0.028 58.109 58.200 -0.104 0.000 1.113 327 S CB 0.361 63.394 63.200 -0.278 0.000 0.976 327 S HN 0.997 nan 8.310 nan 0.000 0.462 328 T N 2.824 117.365 114.554 -0.021 0.000 3.035 328 T HA 0.045 4.395 4.350 -0.001 0.000 0.268 328 T C 1.420 176.081 174.700 -0.065 0.000 1.109 328 T CA 0.553 62.618 62.100 -0.058 0.000 1.119 328 T CB -0.215 68.621 68.868 -0.052 0.000 0.900 328 T HN 0.633 nan 8.240 nan 0.000 0.503 329 K N 1.450 121.811 120.400 -0.065 0.000 2.280 329 K HA 0.203 4.522 4.320 -0.001 0.000 0.202 329 K C 1.572 178.138 176.600 -0.057 0.000 1.047 329 K CA 0.544 56.792 56.287 -0.065 0.000 0.942 329 K CB -0.381 32.031 32.500 -0.148 0.000 0.739 329 K HN 0.542 nan 8.250 nan 0.000 0.457 333 G N 1.286 110.138 108.800 0.087 0.000 2.710 333 G HA2 0.117 4.077 3.960 -0.001 0.000 0.668 333 G HA3 0.117 4.077 3.960 -0.001 0.000 0.668 333 G C -1.022 173.981 174.900 0.172 0.000 1.320 333 G CA -0.238 44.957 45.100 0.158 0.000 0.860 333 G HN 0.957 nan 8.290 nan 0.000 0.538 334 H N 0.780 119.899 119.070 0.083 0.000 2.641 334 H HA 0.597 5.153 4.556 -0.000 0.000 0.295 334 H C 1.545 176.862 175.328 -0.018 0.000 1.070 334 H CA 0.063 56.076 56.048 -0.057 0.000 1.257 334 H CB 0.852 30.404 29.762 -0.351 0.000 1.393 334 H HN 0.848 nan 8.280 nan 0.000 0.464 335 S N 4.827 120.714 115.700 0.312 0.000 2.660 335 S HA 0.129 4.599 4.470 -0.001 0.000 0.227 335 S C 1.398 176.046 174.600 0.080 0.000 0.948 335 S CA -0.089 58.209 58.200 0.164 0.000 0.948 335 S CB -0.449 62.855 63.200 0.173 0.000 0.779 335 S HN 0.734 nan 8.310 nan 0.000 0.487 336 L N 0.051 121.337 121.223 0.105 0.000 4.638 336 L HA -0.372 3.968 4.340 -0.001 0.000 0.053 336 L C 2.350 179.254 176.870 0.056 0.000 3.458 336 L CA 1.606 56.421 54.840 -0.042 0.000 1.370 336 L CB -2.006 39.955 42.059 -0.163 0.000 3.074 336 L HN 0.450 nan 8.230 nan 0.000 0.881 337 G N -1.209 107.606 108.800 0.024 0.000 2.450 337 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.220 337 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.220 337 G C 1.260 176.135 174.900 -0.042 0.000 1.130 337 G CA 1.362 46.475 45.100 0.022 0.000 0.760 337 G HN 0.850 nan 8.290 nan 0.000 0.557 338 A N 0.296 123.045 122.820 -0.117 0.000 2.238 338 A HA 0.655 4.974 4.320 -0.001 0.000 0.210 338 A C 2.550 179.880 177.584 -0.424 0.000 1.179 338 A CA 1.284 53.116 52.037 -0.341 0.000 0.827 338 A CB -0.229 18.453 19.000 -0.530 0.000 0.856 338 A HN 0.562 nan 8.150 nan 0.000 0.488 339 A N 0.210 122.938 122.820 -0.154 0.000 1.883 339 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 339 A C 2.359 179.872 177.584 -0.118 0.000 1.186 339 A CA 2.025 54.016 52.037 -0.076 0.000 0.624 339 A CB -1.358 17.651 19.000 0.015 0.000 0.822 339 A HN 0.700 nan 8.150 nan 0.000 0.444 340 G N -1.031 107.704 108.800 -0.110 0.000 2.446 340 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.217 340 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.217 340 G C 1.653 176.467 174.900 -0.143 0.000 1.168 340 G CA 1.335 46.365 45.100 -0.117 0.000 0.771 340 G HN 0.612 nan 8.290 nan 0.000 0.551 341 V N 0.016 119.831 119.914 -0.165 0.000 2.453 341 V HA -0.088 4.032 4.120 -0.001 0.000 0.247 341 V C 2.395 178.368 176.094 -0.202 0.000 1.048 341 V CA 2.257 64.459 62.300 -0.162 0.000 1.049 341 V CB -0.655 31.088 31.823 -0.133 0.000 0.672 341 V HN 0.610 nan 8.190 nan 0.000 0.457 342 H N -0.044 118.821 119.070 -0.342 0.000 2.290 342 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 342 H C 2.352 177.001 175.328 -1.132 0.000 1.087 342 H CA 1.990 57.619 56.048 -0.698 0.000 1.291 342 H CB 0.155 29.586 29.762 -0.551 0.000 1.369 342 H HN 0.527 nan 8.280 nan 0.000 0.492 343 E N 0.353 120.282 120.200 -0.451 0.000 2.150 343 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 343 E C 2.355 178.870 176.600 -0.142 0.000 0.985 343 E CA 0.562 56.829 56.400 -0.221 0.000 0.814 343 E CB 0.060 29.744 29.700 -0.026 0.000 0.752 343 E HN 0.446 nan 8.360 nan 0.000 0.466 344 A N 1.108 123.829 122.820 -0.166 0.000 1.898 344 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 344 A C 2.157 179.671 177.584 -0.118 0.000 1.181 344 A CA 0.904 52.878 52.037 -0.105 0.000 0.620 344 A CB -0.455 18.481 19.000 -0.107 0.000 0.819 344 A HN 0.127 nan 8.150 nan 0.000 0.442 345 I N -1.242 119.201 120.570 -0.211 0.000 2.226 345 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 345 I C 2.170 178.262 176.117 -0.043 0.000 1.100 345 I CA 1.203 62.392 61.300 -0.186 0.000 1.374 345 I CB -0.441 37.421 38.000 -0.229 0.000 1.057 345 I HN 0.280 nan 8.210 nan 0.000 0.413 346 F N 1.058 121.001 119.950 -0.012 0.000 2.126 346 F HA -0.194 4.333 4.527 -0.001 0.000 0.299 346 F C 2.835 178.607 175.800 -0.047 0.000 1.096 346 F CA 1.116 59.105 58.000 -0.018 0.000 1.255 346 F CB -1.539 37.455 39.000 -0.010 0.000 0.997 346 F HN -0.019 nan 8.300 nan 0.000 0.479 347 S N 0.494 116.288 115.700 0.156 0.000 2.368 347 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 347 S C 2.232 176.852 174.600 0.033 0.000 1.030 347 S CA 1.042 59.301 58.200 0.098 0.000 0.999 347 S CB -0.649 62.642 63.200 0.152 0.000 0.844 347 S HN 0.292 nan 8.310 nan 0.000 0.459 348 L N 0.946 122.186 121.223 0.028 0.000 2.083 348 L HA -0.028 4.311 4.340 -0.001 0.000 0.209 348 L C 1.091 178.023 176.870 0.104 0.000 1.083 348 L CA 0.610 55.471 54.840 0.035 0.000 0.752 348 L CB -0.630 41.391 42.059 -0.063 0.000 0.899 348 L HN 0.222 nan 8.230 nan 0.000 0.433 352 E N 0.954 121.200 120.200 0.077 0.000 2.110 352 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 352 E C 1.731 178.201 176.600 -0.216 0.000 0.988 352 E CA 1.915 58.296 56.400 -0.032 0.000 0.804 352 E CB -0.040 29.682 29.700 0.037 0.000 0.745 352 E HN 0.777 nan 8.360 nan 0.000 0.458 353 H N -1.374 117.816 119.070 0.201 0.000 2.549 353 H HA 0.278 4.834 4.556 -0.001 0.000 0.279 353 H C 0.565 176.054 175.328 0.269 0.000 1.018 353 H CA 0.465 56.658 56.048 0.242 0.000 1.175 353 H CB 0.547 30.500 29.762 0.319 0.000 1.485 353 H HN 0.258 nan 8.280 nan 0.000 0.543 354 G N 2.171 111.108 108.800 0.228 0.000 2.372 354 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.297 354 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.297 354 G C -0.265 174.778 174.900 0.239 0.000 1.005 354 G CA 0.856 46.049 45.100 0.155 0.000 1.173 354 G HN 0.499 nan 8.290 nan 0.000 0.511 355 F N -1.857 118.083 119.950 -0.018 0.000 2.693 355 F HA 0.802 5.328 4.527 -0.001 0.000 0.309 355 F C -0.910 174.808 175.800 -0.137 0.000 1.129 355 F CA -2.656 55.311 58.000 -0.054 0.000 0.948 355 F CB 1.069 40.047 39.000 -0.036 0.000 1.315 355 F HN 0.061 nan 8.300 nan 0.000 0.447 356 I N 2.746 123.174 120.570 -0.236 0.000 2.362 356 I HA 0.631 4.801 4.170 -0.001 0.000 0.289 356 I C 0.122 176.151 176.117 -0.146 0.000 0.994 356 I CA -1.131 59.910 61.300 -0.432 0.000 1.158 356 I CB 1.650 39.514 38.000 -0.226 0.000 1.315 356 I HN 0.970 nan 8.210 nan 0.000 0.451 357 A N 9.168 131.835 122.820 -0.255 0.000 2.440 357 A HA 0.487 4.806 4.320 -0.001 0.000 0.251 357 A C -2.316 175.275 177.584 0.012 0.000 1.089 357 A CA -1.054 50.997 52.037 0.022 0.000 0.779 357 A CB -0.352 18.630 19.000 -0.031 0.000 1.022 357 A HN 0.428 nan 8.150 nan 0.000 0.492 358 P HA 0.126 nan 4.420 nan 0.000 0.274 358 P C -0.300 177.010 177.300 0.016 0.000 1.231 358 P CA -0.240 62.877 63.100 0.029 0.000 0.790 358 P CB 1.116 32.828 31.700 0.020 0.000 0.951 359 S N 2.173 117.890 115.700 0.028 0.000 2.415 359 S HA 0.379 4.849 4.470 -0.001 0.000 0.313 359 S C 0.578 175.177 174.600 -0.001 0.000 1.067 359 S CA -0.828 57.378 58.200 0.010 0.000 1.099 359 S CB -1.378 61.845 63.200 0.040 0.000 0.991 359 S HN 0.332 nan 8.310 nan 0.000 0.491 360 I N 2.025 122.581 120.570 -0.023 0.000 3.021 360 I HA 0.499 4.669 4.170 -0.001 0.000 0.303 360 I C 0.321 176.418 176.117 -0.033 0.000 1.044 360 I CA -0.589 60.696 61.300 -0.024 0.000 1.266 360 I CB 0.364 38.345 38.000 -0.032 0.000 1.447 360 I HN 0.522 nan 8.210 nan 0.000 0.593 361 N N 1.338 120.020 118.700 -0.030 0.000 2.782 361 N HA -0.164 4.576 4.740 -0.001 0.000 0.251 361 N C -0.616 174.879 175.510 -0.026 0.000 1.101 361 N CA 0.903 53.927 53.050 -0.043 0.000 0.764 361 N CB -1.541 36.894 38.487 -0.086 0.000 1.122 361 N HN 0.627 nan 8.380 nan 0.000 0.561 362 I N 0.929 121.500 120.570 0.002 0.000 2.256 362 I HA 0.096 4.266 4.170 -0.001 0.000 0.294 362 I C 0.797 176.931 176.117 0.027 0.000 1.127 362 I CA -0.342 60.974 61.300 0.027 0.000 1.247 362 I CB 0.628 38.660 38.000 0.053 0.000 1.460 362 I HN -0.126 nan 8.210 nan 0.000 0.511 363 D N 3.657 124.074 120.400 0.027 0.000 2.240 363 D HA 0.049 4.688 4.640 -0.001 0.000 0.206 363 D C 0.299 176.621 176.300 0.037 0.000 0.963 363 D CA 1.145 55.163 54.000 0.031 0.000 0.863 363 D CB 0.330 41.151 40.800 0.035 0.000 0.973 363 D HN 0.435 nan 8.370 nan 0.000 0.501 364 N N 0.730 119.457 118.700 0.044 0.000 2.519 364 N HA 0.147 4.887 4.740 -0.001 0.000 0.291 364 N C -1.229 174.313 175.510 0.053 0.000 1.107 364 N CA -0.515 52.562 53.050 0.044 0.000 0.904 364 N CB 2.636 41.151 38.487 0.046 0.000 1.500 364 N HN -0.025 nan 8.380 nan 0.000 0.510 365 L N 1.819 123.070 121.223 0.048 0.000 2.426 365 L HA 0.178 4.518 4.340 -0.001 0.000 0.271 365 L C 0.727 177.624 176.870 0.045 0.000 1.169 365 L CA 0.238 55.111 54.840 0.054 0.000 0.836 365 L CB 0.350 42.432 42.059 0.039 0.000 1.112 365 L HN 0.467 nan 8.230 nan 0.000 0.465 366 D N 3.071 123.504 120.400 0.055 0.000 2.455 366 D HA -0.078 4.562 4.640 -0.001 0.000 0.241 366 D C 0.950 177.252 176.300 0.004 0.000 1.138 366 D CA 0.491 54.514 54.000 0.039 0.000 0.877 366 D CB 0.971 41.804 40.800 0.054 0.000 1.187 366 D HN 0.817 nan 8.370 nan 0.000 0.451 367 E N 2.605 122.810 120.200 0.008 0.000 2.171 367 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 367 E C 1.108 177.697 176.600 -0.018 0.000 0.997 367 E CA 0.970 57.369 56.400 -0.001 0.000 0.810 367 E CB -0.053 29.650 29.700 0.006 0.000 0.738 367 E HN 0.441 nan 8.360 nan 0.000 0.467 368 Q N 0.096 119.879 119.800 -0.027 0.000 2.364 368 Q HA 0.027 4.366 4.340 -0.001 0.000 0.207 368 Q C 1.748 177.694 176.000 -0.089 0.000 0.970 368 Q CA 1.316 57.091 55.803 -0.047 0.000 0.888 368 Q CB 0.216 28.930 28.738 -0.040 0.000 0.951 368 Q HN 0.518 nan 8.270 nan 0.000 0.469 369 A N 0.038 122.789 122.820 -0.116 0.000 2.308 369 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 369 A C 0.907 178.440 177.584 -0.084 0.000 1.216 369 A CA -0.209 51.730 52.037 -0.164 0.000 0.864 369 A CB 0.174 19.015 19.000 -0.266 0.000 0.902 369 A HN 0.141 nan 8.150 nan 0.000 0.499 370 Q N 0.553 120.324 119.800 -0.048 0.000 2.300 370 Q HA 0.428 4.767 4.340 -0.001 0.000 0.280 370 Q C 0.582 176.569 176.000 -0.023 0.000 1.033 370 Q CA 1.548 57.336 55.803 -0.025 0.000 0.903 370 Q CB 0.017 28.747 28.738 -0.012 0.000 1.195 370 Q HN 1.227 nan 8.270 nan 0.000 0.386 374 I N 2.297 122.880 120.570 0.022 0.000 2.396 374 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 374 I C 0.485 176.639 176.117 0.061 0.000 1.056 374 I CA -0.491 60.845 61.300 0.059 0.000 1.365 374 I CB 0.415 38.461 38.000 0.076 0.000 1.407 374 I HN 0.255 nan 8.210 nan 0.000 0.509 375 I N 6.893 127.511 120.570 0.079 0.000 2.315 375 I HA 0.153 4.323 4.170 -0.001 0.000 0.291 375 I C 1.263 177.417 176.117 0.062 0.000 1.006 375 I CA -0.051 61.290 61.300 0.069 0.000 1.265 375 I CB 1.019 39.067 38.000 0.081 0.000 1.387 375 I HN 0.613 nan 8.210 nan 0.000 0.475 376 T N 1.478 116.059 114.554 0.046 0.000 3.040 376 T HA 0.272 4.622 4.350 -0.001 0.000 0.266 376 T C 0.244 174.960 174.700 0.026 0.000 1.005 376 T CA -0.345 61.776 62.100 0.036 0.000 0.906 376 T CB 0.078 68.967 68.868 0.034 0.000 1.082 376 T HN 0.678 nan 8.240 nan 0.000 0.531 377 E N 0.474 120.691 120.200 0.028 0.000 2.340 377 E HA 0.477 4.826 4.350 -0.001 0.000 0.273 377 E C -1.408 175.213 176.600 0.035 0.000 0.891 377 E CA -1.049 55.364 56.400 0.023 0.000 0.757 377 E CB 1.167 30.878 29.700 0.018 0.000 1.231 377 E HN -0.095 nan 8.360 nan 0.000 0.439 378 T N 2.196 116.771 114.554 0.035 0.000 2.867 378 T HA 0.163 4.513 4.350 -0.001 0.000 0.297 378 T C -0.464 174.276 174.700 0.067 0.000 0.989 378 T CA 0.290 62.431 62.100 0.069 0.000 1.159 378 T CB 0.396 69.288 68.868 0.039 0.000 0.928 378 T HN 0.426 nan 8.240 nan 0.000 0.538 379 T N 4.791 119.403 114.554 0.096 0.000 2.841 379 T HA 0.289 4.639 4.350 -0.001 0.000 0.285 379 T C -0.134 174.627 174.700 0.102 0.000 0.991 379 T CA -0.779 61.364 62.100 0.072 0.000 0.966 379 T CB 1.451 70.346 68.868 0.045 0.000 0.962 379 T HN 0.505 nan 8.240 nan 0.000 0.438 380 Q N 2.414 122.264 119.800 0.084 0.000 2.304 380 Q HA 0.571 4.910 4.340 -0.001 0.000 0.260 380 Q C -0.043 175.995 176.000 0.064 0.000 0.965 380 Q CA -0.139 55.722 55.803 0.097 0.000 0.898 380 Q CB 1.232 30.010 28.738 0.067 0.000 1.196 380 Q HN 0.421 nan 8.270 nan 0.000 0.402 381 R N 1.325 121.863 120.500 0.062 0.000 2.644 381 R HA 0.080 4.420 4.340 -0.001 0.000 0.257 381 R C -1.617 174.699 176.300 0.026 0.000 1.082 381 R CA -0.486 55.633 56.100 0.032 0.000 0.927 381 R CB 1.505 31.814 30.300 0.015 0.000 1.258 381 R HN 0.678 nan 8.270 nan 0.000 0.459 382 E N 4.913 125.126 120.200 0.022 0.000 2.166 382 E HA 0.160 4.509 4.350 -0.001 0.000 0.279 382 E C -0.930 175.677 176.600 0.011 0.000 1.095 382 E CA -0.146 56.265 56.400 0.018 0.000 0.888 382 E CB 0.544 30.253 29.700 0.016 0.000 1.041 382 E HN 0.342 nan 8.360 nan 0.000 0.414 383 L N 4.381 125.606 121.223 0.004 0.000 2.307 383 L HA 0.284 4.624 4.340 -0.001 0.000 0.284 383 L C 0.851 177.732 176.870 0.018 0.000 1.023 383 L CA -0.488 54.356 54.840 0.007 0.000 0.810 383 L CB 1.781 43.828 42.059 -0.021 0.000 1.231 383 L HN 0.593 nan 8.230 nan 0.000 0.423 384 T N -0.548 114.022 114.554 0.027 0.000 3.056 384 T HA 0.082 4.431 4.350 -0.001 0.000 0.241 384 T C 0.463 175.187 174.700 0.040 0.000 1.006 384 T CA 0.490 62.606 62.100 0.028 0.000 1.115 384 T CB 0.513 69.394 68.868 0.020 0.000 0.939 384 T HN 0.567 nan 8.240 nan 0.000 0.462 385 T N 2.738 117.321 114.554 0.048 0.000 2.848 385 T HA 0.691 5.041 4.350 -0.001 0.000 0.285 385 T C -0.531 174.213 174.700 0.074 0.000 0.995 385 T CA -0.725 61.410 62.100 0.058 0.000 0.970 385 T CB 2.064 70.965 68.868 0.055 0.000 0.976 385 T HN 0.207 nan 8.240 nan 0.000 0.441 389 N N 2.012 120.597 118.700 -0.191 0.000 2.443 389 N HA 0.642 5.381 4.740 -0.001 0.000 0.295 389 N C -1.221 173.955 175.510 -0.557 0.000 1.076 389 N CA -0.418 52.377 53.050 -0.424 0.000 0.919 389 N CB 1.833 39.969 38.487 -0.585 0.000 1.176 389 N HN 0.478 nan 8.380 nan 0.000 0.487 390 S N 1.596 116.872 115.700 -0.708 0.000 2.775 390 S HA 0.459 4.928 4.470 -0.001 0.000 0.277 390 S C -1.309 172.952 174.600 -0.564 0.000 1.156 390 S CA -0.599 57.309 58.200 -0.485 0.000 1.081 390 S CB 0.110 63.174 63.200 -0.226 0.000 1.054 390 S HN 0.277 nan 8.310 nan 0.000 0.482 391 F N 1.874 121.426 119.950 -0.664 0.000 2.382 391 F HA 0.640 5.167 4.527 -0.001 0.000 0.361 391 F C 0.897 176.404 175.800 -0.488 0.000 1.109 391 F CA -1.098 56.547 58.000 -0.593 0.000 1.031 391 F CB 0.966 39.604 39.000 -0.605 0.000 1.234 391 F HN 0.589 nan 8.300 nan 0.000 0.445 392 G N 1.626 110.448 108.800 0.036 0.000 2.488 392 G HA2 0.523 4.483 3.960 -0.001 0.000 0.318 392 G HA3 0.523 4.483 3.960 -0.001 0.000 0.318 392 G C -0.701 174.287 174.900 0.146 0.000 1.188 392 G CA -0.683 44.514 45.100 0.161 0.000 0.944 392 G HN 0.319 nan 8.290 nan 0.000 0.495 393 F N -0.060 119.983 119.950 0.155 0.000 2.595 393 F HA 0.317 4.844 4.527 -0.000 0.000 0.359 393 F C 1.659 177.518 175.800 0.098 0.000 1.147 393 F CA 1.750 59.831 58.000 0.135 0.000 1.341 393 F CB 0.842 39.932 39.000 0.151 0.000 1.104 393 F HN 0.817 nan 8.300 nan 0.000 0.603 394 G N 0.855 109.787 108.800 0.221 0.000 2.157 394 G HA2 0.019 3.978 3.960 -0.001 0.000 0.239 394 G HA3 0.019 3.978 3.960 -0.001 0.000 0.239 394 G C 0.829 175.777 174.900 0.080 0.000 0.982 394 G CA 0.054 45.236 45.100 0.136 0.000 0.650 394 G HN 1.863 nan 8.290 nan 0.000 0.527 395 G N -1.276 107.557 108.800 0.054 0.000 2.198 395 G HA2 0.046 4.005 3.960 -0.001 0.000 0.260 395 G HA3 0.046 4.005 3.960 -0.001 0.000 0.260 395 G C 0.436 175.357 174.900 0.034 0.000 1.025 395 G CA 1.418 46.525 45.100 0.012 0.000 0.769 395 G HN 1.972 nan 8.290 nan 0.000 0.507 396 T N 0.511 115.120 114.554 0.090 0.000 2.806 396 T HA 0.567 4.917 4.350 -0.001 0.000 0.290 396 T C -0.020 174.797 174.700 0.194 0.000 0.966 396 T CA -0.492 61.700 62.100 0.152 0.000 1.060 396 T CB 0.347 69.337 68.868 0.204 0.000 0.927 396 T HN 0.299 nan 8.240 nan 0.000 0.485 397 N N 2.713 121.546 118.700 0.221 0.000 2.269 397 N HA 0.721 5.461 4.740 -0.001 0.000 0.304 397 N C -1.279 174.361 175.510 0.217 0.000 1.072 397 N CA -0.597 52.620 53.050 0.278 0.000 0.802 397 N CB 2.118 40.710 38.487 0.175 0.000 1.348 397 N HN 0.761 nan 8.380 nan 0.000 0.484 398 A N 0.620 123.492 122.820 0.085 0.000 2.486 398 A HA 0.801 5.121 4.320 -0.001 0.000 0.300 398 A C -0.926 176.668 177.584 0.016 0.000 1.048 398 A CA -0.487 51.528 52.037 -0.037 0.000 0.696 398 A CB 1.388 20.120 19.000 -0.445 0.000 1.278 398 A HN 0.453 nan 8.150 nan 0.000 0.405 399 T N 2.072 116.685 114.554 0.098 0.000 2.971 399 T HA 0.582 4.932 4.350 -0.001 0.000 0.304 399 T C -0.954 173.834 174.700 0.146 0.000 1.038 399 T CA -0.246 61.903 62.100 0.082 0.000 1.007 399 T CB 0.909 69.844 68.868 0.113 0.000 1.055 399 T HN 0.512 nan 8.240 nan 0.000 0.451 400 L N 2.852 124.127 121.223 0.087 0.000 2.346 400 L HA 0.842 5.181 4.340 -0.001 0.000 0.276 400 L C -0.418 176.493 176.870 0.068 0.000 1.006 400 L CA -0.958 53.938 54.840 0.093 0.000 0.817 400 L CB 1.878 43.952 42.059 0.025 0.000 1.272 400 L HN 0.368 nan 8.230 nan 0.000 0.421 404 K N 2.616 123.052 120.400 0.059 0.000 2.524 404 K HA -0.119 4.200 4.320 -0.001 0.000 0.279 404 K C -0.586 176.063 176.600 0.081 0.000 0.993 404 K CA 0.524 56.848 56.287 0.061 0.000 1.030 404 K CB 0.174 32.691 32.500 0.027 0.000 0.891 404 K HN 0.374 nan 8.250 nan 0.000 0.488 405 Y N 2.481 122.767 120.300 -0.024 0.000 2.335 405 Y HA 0.016 4.565 4.550 -0.000 0.000 0.331 405 Y C 0.036 175.921 175.900 -0.024 0.000 1.094 405 Y CA -0.251 57.833 58.100 -0.027 0.000 1.253 405 Y CB 0.825 39.259 38.460 -0.043 0.000 1.203 405 Y HN 0.469 nan 8.280 nan 0.000 0.508 406 Q N 6.499 125.818 119.800 -0.802 0.000 2.406 406 Q HA 0.207 4.547 4.340 -0.001 0.000 0.242 406 Q C -0.289 175.146 176.000 -0.942 0.000 1.036 406 Q CA -0.449 54.974 55.803 -0.632 0.000 0.904 406 Q CB 0.402 28.938 28.738 -0.337 0.000 1.244 406 Q HN 0.708 nan 8.270 nan 0.000 0.478 407 K N 0.000 120.035 120.400 -0.608 0.000 2.780 407 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 407 K CA 0.000 56.113 56.287 -0.290 0.000 0.838 407 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 407 K HN 0.000 nan 8.250 nan 0.000 0.543