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 2qia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDKSAFVHP TAIVEEGASI GANAHIGPFC IVGPHVEIGE GTVLKSHVVV DATA SEQUENCE NGHTKIGRDN EIYQFASIGE VNQDLKYAGE PTRVEIGDRN RIRESVTIHR DATA SEQUENCE GTVQGGGLTK VGSDNLLMIN AHIAHDCTVG NRCILANNAT LAGHVSVDDF DATA SEQUENCE AIIGGMTAVH QFCIIGAHVM VGGCSGVAQD VPPYVIAQGN HATPFGVNIE DATA SEQUENCE GLKRRGFSRE AITAIRNAYK LIYRSGKTLD EVKPEIAELA ETYPEVKAFT DATA SEQUENCE DFFARSTRGL IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 I N 2.973 123.523 120.570 -0.033 0.000 2.315 2 I HA 0.236 4.090 4.170 -0.527 0.000 0.291 2 I C 0.150 176.250 176.117 -0.029 0.000 1.006 2 I CA -0.489 60.788 61.300 -0.038 0.000 1.265 2 I CB 1.117 39.082 38.000 -0.058 0.000 1.387 2 I HN 0.553 nan 8.210 nan 0.000 0.475 3 D N 6.179 126.567 120.400 -0.020 0.000 2.472 3 D HA -0.037 4.286 4.640 -0.527 0.000 0.237 3 D C 0.932 177.225 176.300 -0.013 0.000 1.141 3 D CA 0.284 54.277 54.000 -0.011 0.000 0.875 3 D CB 1.105 41.903 40.800 -0.002 0.000 1.192 3 D HN 0.507 nan 8.370 nan 0.000 0.450 4 K N 0.986 121.380 120.400 -0.009 0.000 2.211 4 K HA -0.134 3.869 4.320 -0.527 0.000 0.204 4 K C 1.774 178.375 176.600 0.002 0.000 1.047 4 K CA 1.256 57.538 56.287 -0.009 0.000 0.935 4 K CB -0.016 32.480 32.500 -0.006 0.000 0.728 4 K HN 0.364 nan 8.250 nan 0.000 0.452 5 S N -0.147 115.560 115.700 0.011 0.000 2.575 5 S HA 0.238 4.392 4.470 -0.527 0.000 0.215 5 S C 0.692 175.320 174.600 0.047 0.000 0.966 5 S CA -0.475 57.742 58.200 0.028 0.000 0.911 5 S CB 0.251 63.466 63.200 0.024 0.000 0.780 5 S HN 0.198 nan 8.310 nan 0.000 0.514 6 A N 1.741 124.580 122.820 0.032 0.000 2.388 6 A HA 0.587 4.590 4.320 -0.527 0.000 0.257 6 A C -0.562 177.056 177.584 0.057 0.000 1.095 6 A CA -0.481 51.582 52.037 0.043 0.000 0.791 6 A CB -0.095 18.907 19.000 0.003 0.000 1.029 6 A HN 0.556 nan 8.150 nan 0.000 0.489 7 F N 3.009 122.910 119.950 -0.081 0.000 2.410 7 F HA 0.558 4.766 4.527 -0.532 0.000 0.349 7 F C -0.535 175.123 175.800 -0.236 0.000 1.117 7 F CA -0.435 57.468 58.000 -0.161 0.000 1.104 7 F CB 1.403 40.285 39.000 -0.197 0.000 1.122 7 F HN 0.269 nan 8.300 nan 0.000 0.483 8 V N 6.388 125.736 119.914 -0.943 0.000 2.409 8 V HA 0.162 3.966 4.120 -0.527 0.000 0.290 8 V C -0.064 175.405 176.094 -1.041 0.000 1.017 8 V CA -0.849 61.009 62.300 -0.738 0.000 0.841 8 V CB 0.959 32.547 31.823 -0.392 0.000 1.003 8 V HN 0.723 nan 8.190 nan 0.000 0.426 9 H N 7.055 125.596 119.070 -0.882 0.000 3.001 9 H HA 0.070 4.314 4.556 -0.520 0.000 0.334 9 H C -1.678 173.409 175.328 -0.402 0.000 1.034 9 H CA -0.830 54.872 56.048 -0.578 0.000 1.420 9 H CB 1.973 31.587 29.762 -0.246 0.000 1.405 9 H HN 0.366 nan 8.280 nan 0.000 0.593 10 P HA -0.151 nan 4.420 nan 0.000 0.218 10 P C 1.314 178.518 177.300 -0.161 0.000 1.146 10 P CA 2.056 64.946 63.100 -0.351 0.000 0.813 10 P CB 0.098 31.581 31.700 -0.362 0.000 0.778 11 T N -4.429 110.111 114.554 -0.024 0.000 3.067 11 T HA 0.319 4.353 4.350 -0.527 0.000 0.257 11 T C 0.941 175.614 174.700 -0.046 0.000 1.105 11 T CA 0.013 62.104 62.100 -0.014 0.000 1.104 11 T CB -0.580 68.185 68.868 -0.172 0.000 0.925 11 T HN 0.019 nan 8.240 nan 0.000 0.498 12 A N 1.365 124.139 122.820 -0.077 0.000 2.445 12 A HA 0.614 4.618 4.320 -0.527 0.000 0.242 12 A C 0.043 177.587 177.584 -0.065 0.000 1.075 12 A CA -0.485 51.501 52.037 -0.084 0.000 0.777 12 A CB -0.173 18.758 19.000 -0.115 0.000 1.013 12 A HN 0.606 nan 8.150 nan 0.000 0.493 13 I N 2.575 123.120 120.570 -0.042 0.000 2.405 13 I HA 0.237 4.091 4.170 -0.527 0.000 0.280 13 I C -0.857 175.231 176.117 -0.050 0.000 1.027 13 I CA -0.403 60.874 61.300 -0.039 0.000 1.161 13 I CB 1.480 39.472 38.000 -0.012 0.000 1.300 13 I HN 0.234 nan 8.210 nan 0.000 0.463 14 V N 5.829 125.702 119.914 -0.068 0.000 2.328 14 V HA 0.256 4.059 4.120 -0.527 0.000 0.278 14 V C 0.366 176.418 176.094 -0.070 0.000 1.021 14 V CA -0.757 61.501 62.300 -0.070 0.000 0.838 14 V CB 1.181 32.955 31.823 -0.083 0.000 0.999 14 V HN 0.543 nan 8.190 nan 0.000 0.447 15 E N 2.737 122.894 120.200 -0.073 0.000 2.373 15 E HA 0.132 4.165 4.350 -0.527 0.000 0.267 15 E C 0.077 176.626 176.600 -0.086 0.000 1.032 15 E CA -0.414 55.937 56.400 -0.082 0.000 0.889 15 E CB 1.060 30.699 29.700 -0.102 0.000 0.984 15 E HN 0.672 nan 8.360 nan 0.000 0.425 16 E N 0.401 120.555 120.200 -0.076 0.000 2.558 16 E HA 0.105 4.139 4.350 -0.527 0.000 0.255 16 E C 0.879 177.431 176.600 -0.080 0.000 0.968 16 E CA 1.404 57.764 56.400 -0.067 0.000 0.939 16 E CB -0.006 29.662 29.700 -0.053 0.000 0.921 16 E HN 0.672 nan 8.360 nan 0.000 0.477 17 G N 2.738 111.499 108.800 -0.064 0.000 2.391 17 G HA2 -0.194 3.450 3.960 -0.527 0.000 0.204 17 G HA3 -0.194 3.450 3.960 -0.527 0.000 0.204 17 G C 0.394 175.262 174.900 -0.053 0.000 1.012 17 G CA -0.049 45.016 45.100 -0.059 0.000 0.651 17 G HN 0.987 nan 8.290 nan 0.000 0.494 18 A N 0.584 123.362 122.820 -0.070 0.000 2.531 18 A HA 0.574 4.578 4.320 -0.527 0.000 0.236 18 A C 0.649 178.214 177.584 -0.032 0.000 1.062 18 A CA 1.412 53.417 52.037 -0.053 0.000 0.760 18 A CB 0.241 19.204 19.000 -0.061 0.000 0.995 18 A HN 1.134 nan 8.150 nan 0.000 0.501 19 S N 1.519 117.209 115.700 -0.017 0.000 2.433 19 S HA 0.593 4.747 4.470 -0.527 0.000 0.310 19 S C -0.424 174.170 174.600 -0.011 0.000 1.097 19 S CA -0.218 57.976 58.200 -0.010 0.000 1.103 19 S CB 0.499 63.701 63.200 0.003 0.000 0.992 19 S HN 0.509 nan 8.310 nan 0.000 0.469 20 I N 2.647 123.208 120.570 -0.015 0.000 2.447 20 I HA 0.429 4.283 4.170 -0.527 0.000 0.287 20 I C 0.857 176.971 176.117 -0.006 0.000 1.023 20 I CA -0.697 60.595 61.300 -0.013 0.000 1.083 20 I CB 1.764 39.748 38.000 -0.027 0.000 1.245 20 I HN 0.698 nan 8.210 nan 0.000 0.434 21 G N 3.805 112.607 108.800 0.002 0.000 2.621 21 G HA2 0.548 4.191 3.960 -0.527 0.000 0.271 21 G HA3 0.548 4.191 3.960 -0.527 0.000 0.271 21 G C 0.051 174.957 174.900 0.011 0.000 1.236 21 G CA -0.468 44.636 45.100 0.006 0.000 0.958 21 G HN 0.771 nan 8.290 nan 0.000 0.512 22 A N 0.077 122.904 122.820 0.012 0.000 2.540 22 A HA 0.306 4.310 4.320 -0.527 0.000 0.239 22 A C 1.168 178.767 177.584 0.025 0.000 1.061 22 A CA 0.418 52.464 52.037 0.016 0.000 0.758 22 A CB -0.178 18.830 19.000 0.013 0.000 0.991 22 A HN 0.995 nan 8.150 nan 0.000 0.502 23 N N -1.361 117.360 118.700 0.036 0.000 2.713 23 N HA -0.216 4.208 4.740 -0.527 0.000 0.251 23 N C 0.359 175.910 175.510 0.069 0.000 1.117 23 N CA 1.183 54.263 53.050 0.051 0.000 0.770 23 N CB -1.608 36.899 38.487 0.033 0.000 1.137 23 N HN 1.172 nan 8.380 nan 0.000 0.566 24 A N -0.061 122.798 122.820 0.066 0.000 2.366 24 A HA 0.407 4.410 4.320 -0.527 0.000 0.249 24 A C 0.142 177.818 177.584 0.154 0.000 1.084 24 A CA 0.174 52.260 52.037 0.081 0.000 0.794 24 A CB 0.357 19.384 19.000 0.045 0.000 1.034 24 A HN 0.456 nan 8.150 nan 0.000 0.491 25 H N 0.670 119.776 119.070 0.059 0.000 3.013 25 H HA 0.483 4.720 4.556 -0.531 0.000 0.326 25 H C -1.326 174.062 175.328 0.100 0.000 0.973 25 H CA -0.727 55.400 56.048 0.132 0.000 1.369 25 H CB 0.618 30.419 29.762 0.065 0.000 1.598 25 H HN 0.400 nan 8.280 nan 0.000 0.518 26 I N 5.182 125.719 120.570 -0.054 0.000 2.307 26 I HA 0.290 4.144 4.170 -0.527 0.000 0.289 26 I C 1.290 177.367 176.117 -0.066 0.000 1.021 26 I CA -0.110 61.161 61.300 -0.049 0.000 1.224 26 I CB 0.592 38.531 38.000 -0.100 0.000 1.376 26 I HN 0.761 nan 8.210 nan 0.000 0.470 27 G N 7.843 116.667 108.800 0.041 0.000 2.621 27 G HA2 0.424 4.068 3.960 -0.527 0.000 0.271 27 G HA3 0.424 4.068 3.960 -0.527 0.000 0.271 27 G C -2.685 172.077 174.900 -0.229 0.000 1.236 27 G CA -1.023 44.084 45.100 0.012 0.000 0.958 27 G HN 0.334 nan 8.290 nan 0.000 0.512 28 P HA 0.133 nan 4.420 nan 0.000 0.266 28 P C -0.379 176.435 177.300 -0.811 0.000 1.195 28 P CA 0.199 62.631 63.100 -1.114 0.000 0.768 28 P CB -0.000 30.807 31.700 -1.489 0.000 0.838 29 F N -1.414 118.384 119.950 -0.253 0.000 3.034 29 F HA -0.253 3.958 4.527 -0.527 0.000 0.286 29 F C 0.534 176.234 175.800 -0.168 0.000 0.804 29 F CA -0.235 57.625 58.000 -0.235 0.000 1.161 29 F CB -2.823 35.935 39.000 -0.403 0.000 1.317 29 F HN 0.204 nan 8.300 nan 0.000 0.453 30 C N 1.637 120.907 119.300 -0.050 0.000 2.604 30 C HA 0.672 4.816 4.460 -0.527 0.000 0.396 30 C C 1.035 176.027 174.990 0.004 0.000 1.282 30 C CA -0.584 58.426 59.018 -0.013 0.000 2.292 30 C CB 0.562 28.278 27.740 -0.040 0.000 2.633 30 C HN 0.294 nan 8.230 nan 0.000 0.620 31 I N 2.140 122.721 120.570 0.018 0.000 2.466 31 I HA 0.446 4.300 4.170 -0.527 0.000 0.289 31 I C -0.796 175.319 176.117 -0.003 0.000 1.026 31 I CA -0.243 61.063 61.300 0.009 0.000 1.078 31 I CB 1.489 39.505 38.000 0.027 0.000 1.249 31 I HN 0.261 nan 8.210 nan 0.000 0.429 32 V N 5.165 125.065 119.914 -0.023 0.000 2.443 32 V HA 0.519 4.323 4.120 -0.527 0.000 0.293 32 V C 0.666 176.730 176.094 -0.051 0.000 1.021 32 V CA -0.595 61.687 62.300 -0.031 0.000 0.848 32 V CB 1.519 33.319 31.823 -0.037 0.000 0.998 32 V HN 0.885 nan 8.190 nan 0.000 0.424 33 G N 4.989 113.756 108.800 -0.056 0.000 2.634 33 G HA2 0.376 4.020 3.960 -0.527 0.000 0.255 33 G HA3 0.376 4.020 3.960 -0.527 0.000 0.255 33 G C -1.131 173.674 174.900 -0.158 0.000 1.205 33 G CA -0.857 44.183 45.100 -0.100 0.000 0.884 33 G HN 0.566 nan 8.290 nan 0.000 0.549 34 P HA -0.029 nan 4.420 nan 0.000 0.233 34 P C 0.331 177.392 177.300 -0.398 0.000 1.167 34 P CA 1.130 64.014 63.100 -0.359 0.000 0.770 34 P CB 0.100 31.511 31.700 -0.482 0.000 0.837 35 H N -1.536 117.448 119.070 -0.143 0.000 2.505 35 H HA 0.246 4.486 4.556 -0.528 0.000 0.286 35 H C 0.137 175.402 175.328 -0.105 0.000 1.072 35 H CA -0.611 55.327 56.048 -0.182 0.000 1.141 35 H CB 0.339 29.786 29.762 -0.524 0.000 1.550 35 H HN -0.119 nan 8.280 nan 0.000 0.547 36 V N 1.590 121.500 119.914 -0.007 0.000 2.481 36 V HA 0.141 3.945 4.120 -0.527 0.000 0.286 36 V C 0.148 176.247 176.094 0.009 0.000 1.042 36 V CA -0.559 61.744 62.300 0.005 0.000 0.928 36 V CB 1.772 33.588 31.823 -0.013 0.000 0.986 36 V HN 0.383 nan 8.190 nan 0.000 0.462 37 E N 4.648 124.860 120.200 0.020 0.000 2.176 37 E HA 0.587 4.621 4.350 -0.527 0.000 0.267 37 E C -1.191 175.416 176.600 0.012 0.000 0.893 37 E CA -0.431 55.978 56.400 0.016 0.000 0.761 37 E CB 2.402 32.117 29.700 0.025 0.000 1.133 37 E HN 0.530 nan 8.360 nan 0.000 0.409 38 I N 2.397 122.971 120.570 0.006 0.000 2.389 38 I HA 0.319 4.173 4.170 -0.527 0.000 0.288 38 I C 0.653 176.775 176.117 0.008 0.000 0.999 38 I CA -0.603 60.701 61.300 0.007 0.000 1.129 38 I CB 1.772 39.773 38.000 0.003 0.000 1.288 38 I HN 0.542 nan 8.210 nan 0.000 0.444 39 G N 3.999 112.804 108.800 0.009 0.000 2.599 39 G HA2 0.141 3.784 3.960 -0.527 0.000 0.264 39 G HA3 0.141 3.784 3.960 -0.527 0.000 0.264 39 G C -0.204 174.703 174.900 0.011 0.000 1.200 39 G CA -0.408 44.697 45.100 0.009 0.000 0.896 39 G HN 0.715 nan 8.290 nan 0.000 0.536 40 E N -0.423 119.783 120.200 0.011 0.000 2.652 40 E HA 0.231 4.264 4.350 -0.527 0.000 0.255 40 E C 1.467 178.075 176.600 0.014 0.000 0.952 40 E CA 1.043 57.450 56.400 0.013 0.000 0.947 40 E CB -0.229 29.477 29.700 0.010 0.000 0.912 40 E HN 1.112 nan 8.360 nan 0.000 0.489 41 G N 3.372 112.185 108.800 0.020 0.000 2.184 41 G HA2 -0.294 3.350 3.960 -0.527 0.000 0.264 41 G HA3 -0.294 3.350 3.960 -0.527 0.000 0.264 41 G C 0.444 175.354 174.900 0.017 0.000 0.975 41 G CA 0.445 45.556 45.100 0.019 0.000 0.642 41 G HN 0.630 nan 8.290 nan 0.000 0.536 42 T N 0.623 115.189 114.554 0.019 0.000 2.901 42 T HA 0.459 4.493 4.350 -0.527 0.000 0.301 42 T C 0.309 175.026 174.700 0.028 0.000 1.012 42 T CA 0.276 62.384 62.100 0.014 0.000 1.135 42 T CB 1.980 70.855 68.868 0.012 0.000 0.936 42 T HN 0.455 nan 8.240 nan 0.000 0.539 43 V N 4.920 124.836 119.914 0.003 0.000 2.448 43 V HA 0.394 4.198 4.120 -0.527 0.000 0.295 43 V C -0.701 175.377 176.094 -0.025 0.000 1.025 43 V CA -0.864 61.439 62.300 0.005 0.000 0.859 43 V CB 1.608 33.380 31.823 -0.085 0.000 0.988 43 V HN 0.573 nan 8.190 nan 0.000 0.431 44 L N 6.396 127.632 121.223 0.022 0.000 2.276 44 L HA 0.503 4.527 4.340 -0.527 0.000 0.286 44 L C 1.340 178.200 176.870 -0.017 0.000 1.024 44 L CA -0.040 54.791 54.840 -0.015 0.000 0.826 44 L CB 1.280 43.341 42.059 0.002 0.000 1.211 44 L HN 0.473 nan 8.230 nan 0.000 0.422 45 K N 1.418 121.744 120.400 -0.123 0.000 1.991 45 K HA 0.017 4.021 4.320 -0.527 0.000 0.212 45 K C 0.569 177.124 176.600 -0.074 0.000 1.049 45 K CA 1.220 57.417 56.287 -0.150 0.000 0.932 45 K CB -0.111 32.216 32.500 -0.288 0.000 0.717 45 K HN 0.754 nan 8.250 nan 0.000 0.441 46 S N -2.347 113.305 115.700 -0.079 0.000 2.611 46 S HA 0.277 4.431 4.470 -0.527 0.000 0.270 46 S C -0.887 173.696 174.600 -0.028 0.000 1.131 46 S CA -0.715 57.437 58.200 -0.081 0.000 0.826 46 S CB 0.768 63.968 63.200 -0.000 0.000 1.095 46 S HN 0.439 nan 8.310 nan 0.000 0.461 47 H N -1.643 117.423 119.070 -0.007 0.000 2.655 47 H HA -0.096 4.169 4.556 -0.485 0.000 0.313 47 H C -0.240 175.072 175.328 -0.026 0.000 1.141 47 H CA 0.878 56.931 56.048 0.009 0.000 1.138 47 H CB -2.086 27.602 29.762 -0.123 0.000 1.446 47 H HN 0.636 nan 8.280 nan 0.000 0.415 48 V N 0.615 120.565 119.914 0.061 0.000 2.472 48 V HA 0.387 4.191 4.120 -0.527 0.000 0.290 48 V C 0.515 176.649 176.094 0.068 0.000 1.037 48 V CA -0.810 61.524 62.300 0.057 0.000 0.908 48 V CB 2.184 34.020 31.823 0.021 0.000 0.985 48 V HN 0.113 nan 8.190 nan 0.000 0.454 49 V N 5.598 125.562 119.914 0.083 0.000 2.347 49 V HA 0.452 4.255 4.120 -0.527 0.000 0.280 49 V C -0.284 175.844 176.094 0.056 0.000 1.021 49 V CA -0.416 61.926 62.300 0.070 0.000 0.847 49 V CB 1.689 33.563 31.823 0.085 0.000 0.990 49 V HN 0.626 nan 8.190 nan 0.000 0.444 50 V N 5.952 125.887 119.914 0.035 0.000 2.444 50 V HA 0.638 4.442 4.120 -0.527 0.000 0.294 50 V C -0.279 175.824 176.094 0.016 0.000 1.022 50 V CA -0.571 61.746 62.300 0.028 0.000 0.850 50 V CB 1.539 33.373 31.823 0.018 0.000 0.992 50 V HN 1.072 nan 8.190 nan 0.000 0.426 51 N N 3.079 121.792 118.700 0.022 0.000 3.387 51 N HA 0.866 5.290 4.740 -0.527 0.000 0.322 51 N C 0.132 175.656 175.510 0.023 0.000 1.588 51 N CA 0.064 53.120 53.050 0.011 0.000 0.778 51 N CB 0.972 39.467 38.487 0.014 0.000 1.883 51 N HN 1.145 nan 8.380 nan 0.000 0.628 52 G N -1.374 107.442 108.800 0.027 0.000 2.752 52 G HA2 -0.197 3.447 3.960 -0.527 0.000 0.234 52 G HA3 -0.197 3.447 3.960 -0.527 0.000 0.234 52 G C -1.236 173.660 174.900 -0.006 0.000 1.367 52 G CA -0.120 45.012 45.100 0.054 0.000 0.879 52 G HN 1.014 nan 8.290 nan 0.000 0.563 53 H N 0.723 119.842 119.070 0.082 0.000 3.008 53 H HA 0.550 4.790 4.556 -0.527 0.000 0.268 53 H C 0.306 175.661 175.328 0.045 0.000 1.323 53 H CA 0.865 56.948 56.048 0.059 0.000 1.401 53 H CB 0.533 30.286 29.762 -0.016 0.000 1.556 53 H HN 0.541 nan 8.280 nan 0.000 0.502 54 T N 3.712 118.330 114.554 0.105 0.000 2.881 54 T HA 0.339 4.372 4.350 -0.527 0.000 0.291 54 T C -0.176 174.555 174.700 0.052 0.000 0.990 54 T CA -1.025 61.116 62.100 0.068 0.000 0.976 54 T CB 1.134 70.030 68.868 0.048 0.000 0.970 54 T HN 0.417 nan 8.240 nan 0.000 0.438 55 K N 3.247 123.673 120.400 0.043 0.000 2.307 55 K HA 0.640 4.644 4.320 -0.527 0.000 0.263 55 K C -0.845 175.767 176.600 0.021 0.000 0.973 55 K CA -0.566 55.740 56.287 0.032 0.000 0.846 55 K CB 1.784 34.304 32.500 0.033 0.000 1.100 55 K HN 0.494 nan 8.250 nan 0.000 0.438 56 I N 1.908 122.488 120.570 0.017 0.000 2.465 56 I HA 0.280 4.134 4.170 -0.527 0.000 0.291 56 I C 0.847 176.969 176.117 0.009 0.000 1.014 56 I CA -0.624 60.682 61.300 0.011 0.000 1.093 56 I CB 2.002 40.009 38.000 0.011 0.000 1.267 56 I HN 0.720 nan 8.210 nan 0.000 0.431 57 G N 5.558 114.361 108.800 0.005 0.000 2.514 57 G HA2 0.376 4.020 3.960 -0.527 0.000 0.245 57 G HA3 0.376 4.020 3.960 -0.527 0.000 0.245 57 G C -0.047 174.856 174.900 0.004 0.000 1.488 57 G CA -0.548 44.554 45.100 0.004 0.000 1.063 57 G HN 0.532 nan 8.290 nan 0.000 0.557 58 R N -0.623 119.879 120.500 0.003 0.000 2.486 58 R HA 0.336 4.359 4.340 -0.527 0.000 0.286 58 R C -0.582 175.719 176.300 0.002 0.000 0.999 58 R CA -0.425 55.677 56.100 0.004 0.000 0.993 58 R CB 0.944 31.246 30.300 0.004 0.000 1.084 58 R HN 0.452 nan 8.270 nan 0.000 0.487 59 D N 0.506 120.908 120.400 0.003 0.000 2.983 59 D HA -0.181 4.142 4.640 -0.527 0.000 0.225 59 D C -0.655 175.645 176.300 -0.001 0.000 1.174 59 D CA 1.035 55.034 54.000 -0.000 0.000 0.831 59 D CB -0.885 39.915 40.800 -0.001 0.000 1.104 59 D HN 0.526 nan 8.370 nan 0.000 0.421 60 N N 0.987 119.687 118.700 0.001 0.000 2.525 60 N HA 0.171 4.595 4.740 -0.527 0.000 0.271 60 N C 0.160 175.668 175.510 -0.004 0.000 1.194 60 N CA 0.414 53.466 53.050 0.004 0.000 0.964 60 N CB 0.718 39.209 38.487 0.006 0.000 1.126 60 N HN 0.198 nan 8.380 nan 0.000 0.452 61 E N 1.597 121.803 120.200 0.010 0.000 2.182 61 E HA 0.404 4.438 4.350 -0.527 0.000 0.258 61 E C -0.606 176.007 176.600 0.022 0.000 0.879 61 E CA -0.336 56.048 56.400 -0.026 0.000 0.754 61 E CB 1.372 31.077 29.700 0.009 0.000 1.162 61 E HN 0.400 nan 8.360 nan 0.000 0.419 62 I N 3.522 124.064 120.570 -0.047 0.000 2.382 62 I HA 0.287 4.140 4.170 -0.527 0.000 0.286 62 I C -0.621 175.471 176.117 -0.041 0.000 1.002 62 I CA -0.760 60.557 61.300 0.029 0.000 1.135 62 I CB 0.598 38.612 38.000 0.023 0.000 1.288 62 I HN 0.414 nan 8.210 nan 0.000 0.448 63 Y N 4.188 124.476 120.300 -0.020 0.000 2.334 63 Y HA 0.199 4.424 4.550 -0.543 0.000 0.325 63 Y C 0.683 176.531 175.900 -0.087 0.000 1.308 63 Y CA -0.497 57.577 58.100 -0.044 0.000 1.389 63 Y CB 0.703 39.147 38.460 -0.027 0.000 1.328 63 Y HN 0.469 nan 8.280 nan 0.000 0.532 64 Q N 0.878 120.652 119.800 -0.042 0.000 2.333 64 Q HA -0.059 3.964 4.340 -0.527 0.000 0.299 64 Q C -0.602 175.167 176.000 -0.385 0.000 1.067 64 Q CA 0.300 55.840 55.803 -0.439 0.000 0.943 64 Q CB -0.109 28.078 28.738 -0.920 0.000 1.233 64 Q HN 0.847 nan 8.270 nan 0.000 0.401 65 F N -2.815 117.217 119.950 0.137 0.000 2.699 65 F HA -0.241 4.273 4.527 -0.023 0.000 0.343 65 F C 0.634 176.485 175.800 0.084 0.000 0.633 65 F CA 0.620 58.674 58.000 0.090 0.000 1.365 65 F CB -2.162 36.859 39.000 0.036 0.000 1.795 65 F HN 0.765 nan 8.300 nan 0.000 0.304 66 A N 0.186 123.110 122.820 0.173 0.000 2.371 66 A HA 0.688 4.691 4.320 -0.527 0.000 0.257 66 A C 0.610 178.269 177.584 0.126 0.000 1.089 66 A CA 0.358 52.477 52.037 0.135 0.000 0.794 66 A CB 0.505 19.568 19.000 0.104 0.000 1.029 66 A HN 0.298 nan 8.150 nan 0.000 0.488 67 S N 1.256 117.028 115.700 0.119 0.000 2.707 67 S HA 0.544 4.698 4.470 -0.527 0.000 0.312 67 S C -0.695 173.974 174.600 0.115 0.000 1.116 67 S CA -0.205 58.069 58.200 0.124 0.000 1.078 67 S CB 0.475 63.769 63.200 0.157 0.000 0.997 67 S HN 0.518 nan 8.310 nan 0.000 0.477 68 I N 2.242 122.866 120.570 0.090 0.000 2.418 68 I HA 0.538 4.391 4.170 -0.527 0.000 0.287 68 I C 0.967 177.125 176.117 0.069 0.000 1.008 68 I CA -0.382 60.960 61.300 0.071 0.000 1.104 68 I CB 1.521 39.548 38.000 0.046 0.000 1.264 68 I HN 0.896 nan 8.210 nan 0.000 0.438 69 G N 4.121 112.967 108.800 0.077 0.000 2.176 69 G HA2 -0.236 3.408 3.960 -0.527 0.000 0.232 69 G HA3 -0.236 3.408 3.960 -0.527 0.000 0.232 69 G C 0.143 175.068 174.900 0.041 0.000 0.986 69 G CA -0.209 44.925 45.100 0.057 0.000 0.643 69 G HN 0.604 nan 8.290 nan 0.000 0.522 70 E N 0.550 120.788 120.200 0.064 0.000 2.422 70 E HA 0.430 4.464 4.350 -0.527 0.000 0.260 70 E C 1.161 177.620 176.600 -0.235 0.000 1.108 70 E CA -0.160 56.216 56.400 -0.040 0.000 0.943 70 E CB 0.699 30.398 29.700 -0.001 0.000 0.961 70 E HN 0.528 nan 8.360 nan 0.000 0.443 71 V N 4.513 124.286 119.914 -0.236 0.000 2.681 71 V HA -0.152 3.652 4.120 -0.527 0.000 0.306 71 V C 0.635 176.367 176.094 -0.603 0.000 1.077 71 V CA 0.683 62.792 62.300 -0.319 0.000 1.224 71 V CB -0.811 30.965 31.823 -0.080 0.000 0.879 71 V HN 0.822 nan 8.190 nan 0.000 0.494 72 N N 4.542 122.887 118.700 -0.591 0.000 2.327 72 N HA 0.134 4.558 4.740 -0.527 0.000 0.257 72 N C 0.240 175.647 175.510 -0.173 0.000 1.281 72 N CA -0.377 52.459 53.050 -0.356 0.000 0.942 72 N CB 0.421 38.779 38.487 -0.216 0.000 1.199 72 N HN 0.633 nan 8.380 nan 0.000 0.532 73 Q N -1.814 118.022 119.800 0.060 0.000 2.247 73 Q HA 0.096 4.120 4.340 -0.527 0.000 0.204 73 Q C -0.769 175.249 176.000 0.030 0.000 0.872 73 Q CA -0.201 55.644 55.803 0.070 0.000 0.951 73 Q CB 0.180 29.006 28.738 0.147 0.000 1.099 73 Q HN 0.597 nan 8.270 nan 0.000 0.501 74 D N 0.812 121.164 120.400 -0.079 0.000 2.371 74 D HA 0.019 4.342 4.640 -0.527 0.000 0.256 74 D C 0.848 177.139 176.300 -0.014 0.000 1.193 74 D CA 0.084 54.009 54.000 -0.124 0.000 0.881 74 D CB 0.977 41.479 40.800 -0.497 0.000 1.143 74 D HN 0.132 nan 8.370 nan 0.000 0.473 75 L N 3.568 124.802 121.223 0.019 0.000 2.349 75 L HA -0.159 3.864 4.340 -0.527 0.000 0.220 75 L C 2.197 179.088 176.870 0.035 0.000 1.130 75 L CA 0.937 55.797 54.840 0.033 0.000 0.791 75 L CB -0.175 41.903 42.059 0.032 0.000 0.918 75 L HN 0.375 nan 8.230 nan 0.000 0.444 76 K N -0.789 119.631 120.400 0.035 0.000 2.288 76 K HA -0.119 3.885 4.320 -0.527 0.000 0.201 76 K C 0.503 177.132 176.600 0.048 0.000 1.048 76 K CA 0.202 56.512 56.287 0.038 0.000 0.956 76 K CB -0.041 32.489 32.500 0.051 0.000 0.746 76 K HN 0.053 nan 8.250 nan 0.000 0.461 77 Y N 0.904 121.159 120.300 -0.075 0.000 2.610 77 Y HA 0.018 4.253 4.550 -0.526 0.000 0.332 77 Y C 0.608 176.483 175.900 -0.043 0.000 1.201 77 Y CA -0.400 57.657 58.100 -0.071 0.000 1.465 77 Y CB 0.751 39.149 38.460 -0.104 0.000 1.283 77 Y HN -0.012 nan 8.280 nan 0.000 0.563 78 A N 3.655 126.037 122.820 -0.731 0.000 2.603 78 A HA 0.480 4.483 4.320 -0.527 0.000 0.277 78 A C 1.179 178.381 177.584 -0.637 0.000 1.158 78 A CA 0.252 51.982 52.037 -0.511 0.000 0.962 78 A CB -0.672 18.172 19.000 -0.261 0.000 1.189 78 A HN 1.697 nan 8.150 nan 0.000 0.552 79 G N -0.117 107.910 108.800 -1.287 0.000 2.144 79 G HA2 -0.180 3.464 3.960 -0.527 0.000 0.218 79 G HA3 -0.180 3.464 3.960 -0.527 0.000 0.218 79 G C -0.190 174.537 174.900 -0.289 0.000 0.988 79 G CA 0.074 44.810 45.100 -0.607 0.000 0.659 79 G HN 0.522 nan 8.290 nan 0.000 0.522 80 E N 1.265 121.245 120.200 -0.367 0.000 2.437 80 E HA 0.345 4.379 4.350 -0.527 0.000 0.263 80 E C -1.648 175.017 176.600 0.108 0.000 1.030 80 E CA -0.658 55.706 56.400 -0.060 0.000 0.934 80 E CB 0.695 30.378 29.700 -0.029 0.000 0.943 80 E HN 0.200 nan 8.360 nan 0.000 0.444 81 P HA -0.028 nan 4.420 nan 0.000 0.231 81 P C -0.567 176.666 177.300 -0.112 0.000 1.756 81 P CA -0.075 62.983 63.100 -0.070 0.000 0.990 81 P CB -0.631 30.872 31.700 -0.327 0.000 1.973 82 T N -0.361 114.239 114.554 0.078 0.000 2.732 82 T HA 0.441 4.475 4.350 -0.527 0.000 0.287 82 T C 0.387 175.121 174.700 0.057 0.000 0.993 82 T CA -0.494 61.638 62.100 0.053 0.000 0.966 82 T CB 1.157 70.081 68.868 0.093 0.000 1.047 82 T HN 0.131 nan 8.240 nan 0.000 0.527 83 R N -1.042 119.481 120.500 0.039 0.000 2.837 83 R HA 0.744 4.767 4.340 -0.527 0.000 0.271 83 R C -1.523 174.799 176.300 0.036 0.000 0.993 83 R CA -0.919 55.215 56.100 0.056 0.000 0.931 83 R CB 2.491 32.813 30.300 0.037 0.000 1.206 83 R HN 0.491 nan 8.270 nan 0.000 0.474 84 V N 1.361 121.302 119.914 0.045 0.000 2.656 84 V HA 0.376 4.180 4.120 -0.527 0.000 0.307 84 V C -0.801 175.307 176.094 0.023 0.000 1.051 84 V CA -0.719 61.594 62.300 0.023 0.000 0.893 84 V CB 2.012 33.849 31.823 0.023 0.000 0.999 84 V HN 0.710 nan 8.190 nan 0.000 0.426 85 E N 4.324 124.529 120.200 0.008 0.000 2.199 85 E HA 0.655 4.689 4.350 -0.527 0.000 0.265 85 E C -1.391 175.207 176.600 -0.005 0.000 0.882 85 E CA -0.496 55.907 56.400 0.006 0.000 0.759 85 E CB 2.646 32.349 29.700 0.004 0.000 1.148 85 E HN 0.522 nan 8.360 nan 0.000 0.412 86 I N 2.086 122.655 120.570 -0.002 0.000 2.498 86 I HA 0.347 4.201 4.170 -0.527 0.000 0.290 86 I C 0.826 176.938 176.117 -0.008 0.000 1.032 86 I CA -0.564 60.731 61.300 -0.010 0.000 1.073 86 I CB 1.932 39.928 38.000 -0.006 0.000 1.251 86 I HN 0.610 nan 8.210 nan 0.000 0.426 87 G N 4.336 113.126 108.800 -0.016 0.000 2.679 87 G HA2 0.185 3.829 3.960 -0.527 0.000 0.202 87 G HA3 0.185 3.829 3.960 -0.527 0.000 0.202 87 G C -0.527 174.365 174.900 -0.012 0.000 1.566 87 G CA -0.171 44.920 45.100 -0.015 0.000 1.074 87 G HN 0.541 nan 8.290 nan 0.000 0.564 88 D N -0.613 119.778 120.400 -0.016 0.000 2.269 88 D HA 0.447 4.771 4.640 -0.527 0.000 0.244 88 D C 0.158 176.450 176.300 -0.014 0.000 0.992 88 D CA -0.490 53.503 54.000 -0.011 0.000 0.894 88 D CB 1.619 42.414 40.800 -0.009 0.000 1.248 88 D HN 0.420 nan 8.370 nan 0.000 0.468 89 R N 0.157 120.652 120.500 -0.008 0.000 3.641 89 R HA -0.143 3.881 4.340 -0.527 0.000 0.286 89 R C -0.248 176.048 176.300 -0.006 0.000 1.153 89 R CA 0.385 56.482 56.100 -0.006 0.000 0.775 89 R CB -1.594 28.701 30.300 -0.008 0.000 1.215 89 R HN 0.432 nan 8.270 nan 0.000 0.474 90 N N 1.207 119.905 118.700 -0.004 0.000 2.530 90 N HA 0.188 4.612 4.740 -0.527 0.000 0.277 90 N C -0.112 175.414 175.510 0.026 0.000 1.168 90 N CA -0.149 52.900 53.050 -0.001 0.000 0.979 90 N CB 0.794 39.276 38.487 -0.008 0.000 1.141 90 N HN 0.122 nan 8.380 nan 0.000 0.459 91 R N 1.624 122.145 120.500 0.034 0.000 2.275 91 R HA 0.463 4.486 4.340 -0.527 0.000 0.326 91 R C -0.459 175.883 176.300 0.070 0.000 0.973 91 R CA -0.337 55.812 56.100 0.083 0.000 0.854 91 R CB 0.736 31.078 30.300 0.071 0.000 1.156 91 R HN 0.469 nan 8.270 nan 0.000 0.487 92 I N 4.427 125.071 120.570 0.123 0.000 2.359 92 I HA 0.326 4.180 4.170 -0.527 0.000 0.284 92 I C 0.372 176.582 176.117 0.154 0.000 1.018 92 I CA -0.789 60.566 61.300 0.093 0.000 1.173 92 I CB 0.673 38.715 38.000 0.071 0.000 1.326 92 I HN 0.303 nan 8.210 nan 0.000 0.462 93 R N 3.628 124.151 120.500 0.038 0.000 2.571 93 R HA 0.339 4.363 4.340 -0.527 0.000 0.259 93 R C -0.087 176.238 176.300 0.042 0.000 1.226 93 R CA -0.933 55.127 56.100 -0.067 0.000 1.157 93 R CB 0.289 30.468 30.300 -0.202 0.000 1.220 93 R HN 0.434 nan 8.270 nan 0.000 0.605 94 E N 0.555 120.767 120.200 0.021 0.000 2.529 94 E HA -0.025 4.009 4.350 -0.527 0.000 0.259 94 E C 0.061 176.742 176.600 0.134 0.000 0.966 94 E CA 0.776 57.257 56.400 0.135 0.000 0.937 94 E CB 0.108 29.905 29.700 0.162 0.000 0.923 94 E HN 0.541 nan 8.360 nan 0.000 0.468 95 S N -0.559 115.257 115.700 0.194 0.000 3.127 95 S HA -0.177 3.977 4.470 -0.527 0.000 0.281 95 S C 0.405 175.063 174.600 0.097 0.000 1.293 95 S CA 0.508 58.802 58.200 0.157 0.000 1.156 95 S CB -1.437 61.831 63.200 0.114 0.000 1.389 95 S HN 0.361 nan 8.310 nan 0.000 0.672 96 V N 2.937 122.900 119.914 0.080 0.000 2.763 96 V HA 0.335 4.139 4.120 -0.527 0.000 0.306 96 V C 1.037 177.161 176.094 0.049 0.000 1.059 96 V CA 0.989 63.318 62.300 0.047 0.000 1.138 96 V CB 1.067 32.908 31.823 0.030 0.000 0.940 96 V HN 0.611 nan 8.190 nan 0.000 0.489 97 T N 3.487 118.052 114.554 0.019 0.000 2.812 97 T HA 0.771 4.804 4.350 -0.527 0.000 0.282 97 T C -0.808 173.795 174.700 -0.162 0.000 0.990 97 T CA -0.547 61.541 62.100 -0.020 0.000 0.960 97 T CB 1.206 70.072 68.868 -0.004 0.000 0.948 97 T HN 0.346 nan 8.240 nan 0.000 0.438 98 I N 3.104 123.614 120.570 -0.099 0.000 2.439 98 I HA 0.344 4.198 4.170 -0.527 0.000 0.283 98 I C -0.055 176.080 176.117 0.030 0.000 1.023 98 I CA -0.839 60.384 61.300 -0.127 0.000 1.100 98 I CB 1.436 39.398 38.000 -0.063 0.000 1.238 98 I HN 0.696 nan 8.210 nan 0.000 0.445 99 H N 4.956 123.959 119.070 -0.112 0.000 2.502 99 H HA 0.453 4.688 4.556 -0.534 0.000 0.338 99 H C -0.064 175.207 175.328 -0.096 0.000 1.155 99 H CA -1.109 54.892 56.048 -0.078 0.000 1.237 99 H CB 1.526 31.262 29.762 -0.044 0.000 1.534 99 H HN 0.536 nan 8.280 nan 0.000 0.523 100 R N 1.351 121.852 120.500 0.001 0.000 2.738 100 R HA 0.243 4.267 4.340 -0.527 0.000 0.268 100 R C 0.384 176.629 176.300 -0.091 0.000 1.062 100 R CA -0.289 55.775 56.100 -0.060 0.000 1.158 100 R CB 0.261 30.504 30.300 -0.095 0.000 1.046 100 R HN 0.609 nan 8.270 nan 0.000 0.493 101 G N 0.145 108.916 108.800 -0.048 0.000 2.611 101 G HA2 0.297 3.941 3.960 -0.527 0.000 0.273 101 G HA3 0.297 3.941 3.960 -0.527 0.000 0.273 101 G C -0.504 174.376 174.900 -0.034 0.000 1.305 101 G CA -0.186 44.907 45.100 -0.011 0.000 1.010 101 G HN 0.816 nan 8.290 nan 0.000 0.509 102 T N -3.141 111.447 114.554 0.056 0.000 2.908 102 T HA 0.429 4.463 4.350 -0.527 0.000 0.290 102 T C 1.445 176.232 174.700 0.144 0.000 1.034 102 T CA -0.013 62.160 62.100 0.122 0.000 1.010 102 T CB 1.506 70.423 68.868 0.081 0.000 1.068 102 T HN 1.023 nan 8.240 nan 0.000 0.481 103 V N 0.125 120.128 119.914 0.148 0.000 2.407 103 V HA -0.173 3.631 4.120 -0.527 0.000 0.248 103 V C 2.377 178.535 176.094 0.107 0.000 1.055 103 V CA 1.467 63.828 62.300 0.100 0.000 1.049 103 V CB -1.569 30.294 31.823 0.065 0.000 0.662 103 V HN 0.825 nan 8.190 nan 0.000 0.455 104 Q N 1.915 121.792 119.800 0.127 0.000 2.181 104 Q HA 0.023 4.047 4.340 -0.527 0.000 0.205 104 Q C 2.161 178.276 176.000 0.193 0.000 0.980 104 Q CA 1.977 57.865 55.803 0.141 0.000 0.862 104 Q CB -0.816 28.013 28.738 0.151 0.000 0.905 104 Q HN 0.765 nan 8.270 nan 0.000 0.429 105 G N -2.057 106.903 108.800 0.266 0.000 3.189 105 G HA2 0.381 4.024 3.960 -0.527 0.000 0.225 105 G HA3 0.381 4.024 3.960 -0.527 0.000 0.225 105 G C 0.747 175.780 174.900 0.223 0.000 1.159 105 G CA 0.203 45.519 45.100 0.359 0.000 0.763 105 G HN 0.466 nan 8.290 nan 0.000 0.549 106 G N -1.264 107.623 108.800 0.145 0.000 2.218 106 G HA2 0.204 3.848 3.960 -0.527 0.000 0.216 106 G HA3 0.204 3.848 3.960 -0.527 0.000 0.216 106 G C 1.196 176.138 174.900 0.070 0.000 0.994 106 G CA 0.797 45.955 45.100 0.096 0.000 0.637 106 G HN 1.816 nan 8.290 nan 0.000 0.505 107 G N -1.441 107.405 108.800 0.077 0.000 2.176 107 G HA2 0.081 3.725 3.960 -0.527 0.000 0.253 107 G HA3 0.081 3.725 3.960 -0.527 0.000 0.253 107 G C 0.145 175.065 174.900 0.034 0.000 0.979 107 G CA 0.878 46.010 45.100 0.054 0.000 0.641 107 G HN 1.953 nan 8.290 nan 0.000 0.530 108 L N 1.178 122.419 121.223 0.030 0.000 2.438 108 L HA 0.789 4.812 4.340 -0.527 0.000 0.270 108 L C -0.279 176.588 176.870 -0.005 0.000 0.972 108 L CA -0.335 54.513 54.840 0.013 0.000 0.831 108 L CB 2.174 44.241 42.059 0.013 0.000 1.273 108 L HN 0.059 nan 8.230 nan 0.000 0.405 109 T N 4.495 119.038 114.554 -0.018 0.000 2.771 109 T HA 0.471 4.505 4.350 -0.527 0.000 0.281 109 T C -0.673 174.005 174.700 -0.037 0.000 0.982 109 T CA -0.446 61.627 62.100 -0.046 0.000 0.978 109 T CB 0.959 69.791 68.868 -0.060 0.000 0.930 109 T HN 0.529 nan 8.240 nan 0.000 0.447 110 K N 2.714 123.088 120.400 -0.045 0.000 2.378 110 K HA 0.693 4.697 4.320 -0.527 0.000 0.252 110 K C -1.608 174.964 176.600 -0.047 0.000 0.931 110 K CA -0.689 55.577 56.287 -0.035 0.000 0.794 110 K CB 1.448 33.934 32.500 -0.023 0.000 1.181 110 K HN 0.357 nan 8.250 nan 0.000 0.425 111 V N 3.071 122.960 119.914 -0.043 0.000 2.588 111 V HA 0.431 4.235 4.120 -0.527 0.000 0.304 111 V C 0.758 176.826 176.094 -0.044 0.000 1.042 111 V CA -0.626 61.644 62.300 -0.050 0.000 0.877 111 V CB 1.538 33.331 31.823 -0.051 0.000 0.996 111 V HN 1.048 nan 8.190 nan 0.000 0.425 112 G N 3.056 111.823 108.800 -0.055 0.000 3.022 112 G HA2 0.421 4.064 3.960 -0.527 0.000 0.157 112 G HA3 0.421 4.064 3.960 -0.527 0.000 0.157 112 G C 0.009 174.875 174.900 -0.056 0.000 1.691 112 G CA -0.117 44.950 45.100 -0.055 0.000 1.079 112 G HN 0.659 nan 8.290 nan 0.000 0.549 113 S N -0.440 115.217 115.700 -0.072 0.000 2.599 113 S HA 0.481 4.635 4.470 -0.527 0.000 0.294 113 S C -0.793 173.753 174.600 -0.091 0.000 1.094 113 S CA -0.335 57.826 58.200 -0.065 0.000 0.931 113 S CB 1.837 65.007 63.200 -0.050 0.000 1.093 113 S HN 0.586 nan 8.310 nan 0.000 0.488 114 D N 0.907 121.266 120.400 -0.068 0.000 2.945 114 D HA -0.136 4.188 4.640 -0.527 0.000 0.225 114 D C -0.538 175.707 176.300 -0.092 0.000 1.158 114 D CA 0.788 54.744 54.000 -0.073 0.000 0.805 114 D CB -1.092 39.656 40.800 -0.088 0.000 1.098 114 D HN 0.450 nan 8.370 nan 0.000 0.426 115 N N 0.530 119.182 118.700 -0.081 0.000 2.515 115 N HA 0.410 4.834 4.740 -0.527 0.000 0.279 115 N C -0.044 175.438 175.510 -0.048 0.000 1.164 115 N CA -0.399 52.603 53.050 -0.080 0.000 0.982 115 N CB 1.650 40.089 38.487 -0.079 0.000 1.170 115 N HN 0.110 nan 8.380 nan 0.000 0.474 116 L N 2.401 123.597 121.223 -0.045 0.000 2.294 116 L HA 0.428 4.452 4.340 -0.527 0.000 0.283 116 L C -1.241 175.608 176.870 -0.036 0.000 1.015 116 L CA -0.321 54.500 54.840 -0.032 0.000 0.831 116 L CB 0.509 42.551 42.059 -0.028 0.000 1.217 116 L HN 0.350 nan 8.230 nan 0.000 0.420 117 L N 6.254 127.459 121.223 -0.030 0.000 2.277 117 L HA 0.449 4.473 4.340 -0.527 0.000 0.284 117 L C 0.295 177.144 176.870 -0.035 0.000 1.028 117 L CA -0.280 54.541 54.840 -0.032 0.000 0.835 117 L CB 1.046 43.088 42.059 -0.028 0.000 1.215 117 L HN 0.653 nan 8.230 nan 0.000 0.425 118 M N 2.131 121.707 119.600 -0.040 0.000 2.055 118 M HA 0.308 4.472 4.480 -0.527 0.000 0.279 118 M C 0.321 176.598 176.300 -0.039 0.000 1.236 118 M CA -0.583 54.685 55.300 -0.052 0.000 1.074 118 M CB 0.882 33.454 32.600 -0.047 0.000 1.394 118 M HN 0.344 nan 8.290 nan 0.000 0.492 119 I N 2.351 122.894 120.570 -0.045 0.000 2.906 119 I HA -0.219 3.635 4.170 -0.527 0.000 0.301 119 I C 0.938 177.053 176.117 -0.003 0.000 1.221 119 I CA 0.673 61.960 61.300 -0.021 0.000 1.435 119 I CB -0.467 37.520 38.000 -0.023 0.000 1.345 119 I HN 0.820 nan 8.210 nan 0.000 0.558 120 N N 3.837 122.547 118.700 0.016 0.000 2.708 120 N HA -0.201 4.222 4.740 -0.527 0.000 0.251 120 N C -0.076 175.446 175.510 0.019 0.000 1.123 120 N CA 0.898 53.960 53.050 0.020 0.000 0.739 120 N CB -0.573 37.919 38.487 0.008 0.000 1.113 120 N HN 0.776 nan 8.380 nan 0.000 0.561 121 A N 0.216 123.042 122.820 0.011 0.000 2.483 121 A HA 0.356 4.359 4.320 -0.527 0.000 0.238 121 A C 0.170 177.773 177.584 0.032 0.000 1.070 121 A CA 0.502 52.545 52.037 0.009 0.000 0.770 121 A CB 0.132 19.122 19.000 -0.016 0.000 1.008 121 A HN 0.601 nan 8.150 nan 0.000 0.497 122 H N 1.033 120.051 119.070 -0.088 0.000 2.658 122 H HA 0.598 4.835 4.556 -0.532 0.000 0.337 122 H C -1.144 174.097 175.328 -0.145 0.000 1.009 122 H CA -0.688 55.278 56.048 -0.136 0.000 1.231 122 H CB 0.759 30.437 29.762 -0.140 0.000 1.508 122 H HN 0.465 nan 8.280 nan 0.000 0.517 123 I N 5.334 125.500 120.570 -0.673 0.000 2.371 123 I HA 0.417 4.271 4.170 -0.527 0.000 0.282 123 I C 0.454 176.095 176.117 -0.794 0.000 1.031 123 I CA -0.676 60.286 61.300 -0.563 0.000 1.180 123 I CB 0.960 38.781 38.000 -0.297 0.000 1.336 123 I HN 0.700 nan 8.210 nan 0.000 0.467 124 A N 4.909 127.267 122.820 -0.769 0.000 2.310 124 A HA 0.235 4.238 4.320 -0.527 0.000 0.260 124 A C 0.119 177.496 177.584 -0.346 0.000 1.112 124 A CA -0.216 51.533 52.037 -0.480 0.000 0.804 124 A CB -0.065 18.767 19.000 -0.279 0.000 1.081 124 A HN 0.867 nan 8.150 nan 0.000 0.499 125 H N -0.999 117.963 119.070 -0.180 0.000 3.115 125 H HA 0.205 4.443 4.556 -0.529 0.000 0.324 125 H C -0.210 174.922 175.328 -0.326 0.000 1.007 125 H CA 0.464 56.379 56.048 -0.221 0.000 1.385 125 H CB -0.083 29.541 29.762 -0.230 0.000 1.351 125 H HN 0.675 nan 8.280 nan 0.000 0.592 126 D N -0.342 119.939 120.400 -0.199 0.000 3.079 126 D HA -0.225 4.098 4.640 -0.527 0.000 0.214 126 D C -0.396 175.781 176.300 -0.205 0.000 1.145 126 D CA 0.924 54.814 54.000 -0.183 0.000 0.958 126 D CB -1.813 38.872 40.800 -0.191 0.000 1.117 126 D HN 0.559 nan 8.370 nan 0.000 0.416 127 C N 0.671 119.826 119.300 -0.241 0.000 2.604 127 C HA 0.462 4.606 4.460 -0.527 0.000 0.396 127 C C 1.105 176.031 174.990 -0.106 0.000 1.282 127 C CA 0.118 59.026 59.018 -0.184 0.000 2.292 127 C CB 1.044 28.652 27.740 -0.220 0.000 2.633 127 C HN 0.223 nan 8.230 nan 0.000 0.620 128 T N 2.322 116.832 114.554 -0.074 0.000 2.864 128 T HA 0.400 4.433 4.350 -0.527 0.000 0.299 128 T C -0.538 174.130 174.700 -0.054 0.000 1.011 128 T CA -0.245 61.824 62.100 -0.050 0.000 0.975 128 T CB 0.901 69.755 68.868 -0.023 0.000 0.962 128 T HN 0.415 nan 8.240 nan 0.000 0.448 129 V N 3.266 123.142 119.914 -0.064 0.000 2.427 129 V HA 0.655 4.459 4.120 -0.527 0.000 0.286 129 V C 1.150 177.203 176.094 -0.068 0.000 1.034 129 V CA -0.322 61.937 62.300 -0.068 0.000 0.893 129 V CB 1.581 33.357 31.823 -0.079 0.000 0.982 129 V HN 0.976 nan 8.190 nan 0.000 0.452 130 G N 4.049 112.802 108.800 -0.077 0.000 3.022 130 G HA2 0.154 3.798 3.960 -0.527 0.000 0.157 130 G HA3 0.154 3.798 3.960 -0.527 0.000 0.157 130 G C -0.064 174.760 174.900 -0.125 0.000 1.691 130 G CA -0.409 44.638 45.100 -0.089 0.000 1.079 130 G HN 0.614 nan 8.290 nan 0.000 0.549 131 N N 0.087 118.677 118.700 -0.184 0.000 2.319 131 N HA 0.392 4.816 4.740 -0.527 0.000 0.305 131 N C -0.007 175.235 175.510 -0.448 0.000 1.103 131 N CA -0.699 52.198 53.050 -0.254 0.000 0.815 131 N CB 1.792 40.141 38.487 -0.231 0.000 1.288 131 N HN 0.357 nan 8.380 nan 0.000 0.493 132 R N -1.457 118.796 120.500 -0.412 0.000 3.878 132 R HA -0.144 3.880 4.340 -0.527 0.000 0.330 132 R C -0.546 175.548 176.300 -0.344 0.000 1.186 132 R CA 0.256 56.055 56.100 -0.502 0.000 0.885 132 R CB -2.686 26.934 30.300 -1.135 0.000 1.377 132 R HN 0.616 nan 8.270 nan 0.000 0.523 133 C N 0.700 119.863 119.300 -0.229 0.000 2.520 133 C HA 0.599 4.743 4.460 -0.527 0.000 0.376 133 C C 1.401 176.343 174.990 -0.079 0.000 1.268 133 C CA -0.484 58.455 59.018 -0.131 0.000 2.414 133 C CB 0.656 28.329 27.740 -0.111 0.000 2.521 133 C HN 0.283 nan 8.230 nan 0.000 0.618 134 I N 2.202 122.745 120.570 -0.045 0.000 2.447 134 I HA 0.365 4.218 4.170 -0.527 0.000 0.287 134 I C -0.705 175.395 176.117 -0.029 0.000 1.023 134 I CA -0.104 61.177 61.300 -0.031 0.000 1.083 134 I CB 0.923 38.915 38.000 -0.013 0.000 1.245 134 I HN 0.351 nan 8.210 nan 0.000 0.434 135 L N 5.938 127.142 121.223 -0.032 0.000 2.280 135 L HA 0.654 4.677 4.340 -0.527 0.000 0.287 135 L C 0.544 177.400 176.870 -0.024 0.000 1.023 135 L CA -0.455 54.368 54.840 -0.027 0.000 0.819 135 L CB 1.483 43.522 42.059 -0.033 0.000 1.212 135 L HN 0.672 nan 8.230 nan 0.000 0.420 136 A N 3.518 126.327 122.820 -0.019 0.000 2.267 136 A HA 0.296 4.299 4.320 -0.527 0.000 0.271 136 A C 0.194 177.768 177.584 -0.018 0.000 1.131 136 A CA -0.493 51.532 52.037 -0.019 0.000 0.818 136 A CB 0.041 19.031 19.000 -0.015 0.000 1.118 136 A HN 0.750 nan 8.150 nan 0.000 0.501 137 N N 1.735 120.423 118.700 -0.020 0.000 2.292 137 N HA 0.015 4.439 4.740 -0.527 0.000 0.258 137 N C 0.257 175.761 175.510 -0.010 0.000 1.261 137 N CA 1.213 54.252 53.050 -0.017 0.000 0.845 137 N CB -0.211 38.265 38.487 -0.019 0.000 1.064 137 N HN 0.564 nan 8.380 nan 0.000 0.471 138 N N -1.778 116.918 118.700 -0.007 0.000 2.863 138 N HA -0.229 4.195 4.740 -0.527 0.000 0.245 138 N C -0.635 174.877 175.510 0.003 0.000 1.001 138 N CA 1.063 54.112 53.050 -0.003 0.000 0.901 138 N CB -1.511 36.972 38.487 -0.007 0.000 1.124 138 N HN 0.695 nan 8.380 nan 0.000 0.582 139 A N 0.721 123.542 122.820 0.002 0.000 2.524 139 A HA 0.408 4.412 4.320 -0.527 0.000 0.250 139 A C 0.528 178.122 177.584 0.016 0.000 1.078 139 A CA 0.817 52.856 52.037 0.004 0.000 0.761 139 A CB 0.257 19.253 19.000 -0.005 0.000 1.012 139 A HN 0.174 nan 8.150 nan 0.000 0.500 140 T N 4.148 118.715 114.554 0.023 0.000 2.847 140 T HA 0.494 4.528 4.350 -0.527 0.000 0.291 140 T C -0.412 174.311 174.700 0.040 0.000 0.998 140 T CA -0.212 61.920 62.100 0.054 0.000 0.967 140 T CB 0.532 69.419 68.868 0.032 0.000 0.954 140 T HN 0.475 nan 8.240 nan 0.000 0.441 141 L N 2.821 124.061 121.223 0.030 0.000 2.282 141 L HA 0.731 4.755 4.340 -0.527 0.000 0.288 141 L C 0.915 177.770 176.870 -0.025 0.000 1.033 141 L CA -1.019 53.800 54.840 -0.035 0.000 0.807 141 L CB 1.032 43.024 42.059 -0.112 0.000 1.209 141 L HN 0.674 nan 8.230 nan 0.000 0.423 142 A N 2.584 125.366 122.820 -0.063 0.000 2.292 142 A HA 0.583 4.586 4.320 -0.527 0.000 0.265 142 A C 0.739 178.149 177.584 -0.289 0.000 1.133 142 A CA 0.176 52.143 52.037 -0.117 0.000 0.807 142 A CB -0.007 18.906 19.000 -0.145 0.000 1.102 142 A HN 0.779 nan 8.150 nan 0.000 0.502 143 G N -1.595 106.936 108.800 -0.449 0.000 2.484 143 G HA2 0.379 4.023 3.960 -0.527 0.000 0.235 143 G HA3 0.379 4.023 3.960 -0.527 0.000 0.235 143 G C 0.211 174.652 174.900 -0.766 0.000 1.282 143 G CA 0.689 45.163 45.100 -1.044 0.000 0.857 143 G HN 1.168 nan 8.290 nan 0.000 0.571 144 H N -1.966 116.734 119.070 -0.616 0.000 2.992 144 H HA -0.177 4.064 4.556 -0.525 0.000 0.266 144 H C 0.193 175.365 175.328 -0.260 0.000 1.200 144 H CA 0.584 56.373 56.048 -0.433 0.000 1.135 144 H CB -2.254 27.098 29.762 -0.682 0.000 1.282 144 H HN 0.327 nan 8.280 nan 0.000 0.351 145 V N 1.492 121.312 119.914 -0.156 0.000 2.546 145 V HA 0.207 4.011 4.120 -0.527 0.000 0.284 145 V C 0.891 176.962 176.094 -0.039 0.000 1.050 145 V CA 0.007 62.270 62.300 -0.062 0.000 0.981 145 V CB 1.881 33.659 31.823 -0.075 0.000 0.990 145 V HN 0.280 nan 8.190 nan 0.000 0.474 146 S N 3.574 119.281 115.700 0.012 0.000 2.462 146 S HA 0.576 4.730 4.470 -0.527 0.000 0.294 146 S C -0.410 174.197 174.600 0.012 0.000 1.144 146 S CA -0.487 57.720 58.200 0.012 0.000 1.088 146 S CB 1.552 64.776 63.200 0.040 0.000 1.009 146 S HN 0.459 nan 8.310 nan 0.000 0.484 147 V N 4.378 124.282 119.914 -0.015 0.000 2.349 147 V HA 0.303 4.107 4.120 -0.527 0.000 0.284 147 V C -0.404 175.668 176.094 -0.037 0.000 1.014 147 V CA -0.906 61.380 62.300 -0.023 0.000 0.826 147 V CB 1.385 33.184 31.823 -0.040 0.000 1.009 147 V HN 0.742 nan 8.190 nan 0.000 0.431 148 D N 2.186 122.566 120.400 -0.032 0.000 2.411 148 D HA 0.201 4.525 4.640 -0.527 0.000 0.251 148 D C -0.086 176.163 176.300 -0.085 0.000 1.201 148 D CA -0.405 53.567 54.000 -0.047 0.000 0.996 148 D CB 0.640 41.418 40.800 -0.037 0.000 1.101 148 D HN 0.429 nan 8.370 nan 0.000 0.504 149 D N -0.297 120.050 120.400 -0.088 0.000 2.583 149 D HA -0.065 4.259 4.640 -0.527 0.000 0.232 149 D C 0.584 176.807 176.300 -0.129 0.000 1.128 149 D CA 0.553 54.470 54.000 -0.138 0.000 0.859 149 D CB -0.010 40.780 40.800 -0.018 0.000 1.169 149 D HN 0.329 nan 8.370 nan 0.000 0.481 150 F N -1.595 118.206 119.950 -0.248 0.000 2.748 150 F HA -0.318 3.893 4.527 -0.526 0.000 0.370 150 F C 1.138 176.827 175.800 -0.184 0.000 0.620 150 F CA 0.636 58.482 58.000 -0.257 0.000 1.233 150 F CB -1.774 36.934 39.000 -0.487 0.000 1.708 150 F HN 0.433 nan 8.300 nan 0.000 0.298 151 A N 1.047 123.844 122.820 -0.039 0.000 2.498 151 A HA 0.539 4.542 4.320 -0.527 0.000 0.239 151 A C 0.218 177.796 177.584 -0.010 0.000 1.068 151 A CA 0.271 52.294 52.037 -0.024 0.000 0.766 151 A CB 0.230 19.205 19.000 -0.042 0.000 1.003 151 A HN 0.326 nan 8.150 nan 0.000 0.497 152 I N 2.924 123.498 120.570 0.006 0.000 2.436 152 I HA 0.285 4.139 4.170 -0.527 0.000 0.289 152 I C -0.798 175.321 176.117 0.003 0.000 1.010 152 I CA -0.498 60.806 61.300 0.006 0.000 1.098 152 I CB 1.639 39.651 38.000 0.019 0.000 1.266 152 I HN 0.377 nan 8.210 nan 0.000 0.434 153 I N 5.279 125.847 120.570 -0.003 0.000 2.355 153 I HA 0.351 4.204 4.170 -0.527 0.000 0.288 153 I C 0.878 176.994 176.117 -0.001 0.000 0.999 153 I CA -0.233 61.068 61.300 0.000 0.000 1.163 153 I CB 0.927 38.924 38.000 -0.004 0.000 1.316 153 I HN 0.594 nan 8.210 nan 0.000 0.454 154 G N 4.121 112.922 108.800 0.003 0.000 2.667 154 G HA2 0.390 4.034 3.960 -0.527 0.000 0.250 154 G HA3 0.390 4.034 3.960 -0.527 0.000 0.250 154 G C 0.465 175.364 174.900 -0.003 0.000 1.212 154 G CA -0.397 44.702 45.100 -0.002 0.000 0.874 154 G HN 0.770 nan 8.290 nan 0.000 0.561 155 G N -0.423 108.373 108.800 -0.007 0.000 2.414 155 G HA2 0.404 4.048 3.960 -0.527 0.000 0.236 155 G HA3 0.404 4.048 3.960 -0.527 0.000 0.236 155 G C 0.915 175.814 174.900 -0.002 0.000 1.293 155 G CA 0.254 45.350 45.100 -0.007 0.000 0.869 155 G HN 0.895 nan 8.290 nan 0.000 0.556 156 M N -0.187 119.412 119.600 -0.001 0.000 2.939 156 M HA -0.157 4.007 4.480 -0.527 0.000 0.194 156 M C 0.465 176.771 176.300 0.010 0.000 0.617 156 M CA 1.111 56.413 55.300 0.003 0.000 0.734 156 M CB -3.121 29.480 32.600 0.003 0.000 2.637 156 M HN 0.490 nan 8.290 nan 0.000 0.316 157 T N 1.400 115.961 114.554 0.012 0.000 2.856 157 T HA 0.710 4.744 4.350 -0.527 0.000 0.292 157 T C 0.483 175.194 174.700 0.019 0.000 0.980 157 T CA 0.288 62.400 62.100 0.020 0.000 1.091 157 T CB 1.676 70.556 68.868 0.021 0.000 0.936 157 T HN 0.448 nan 8.240 nan 0.000 0.503 158 A N 2.733 125.568 122.820 0.025 0.000 2.355 158 A HA 0.787 4.790 4.320 -0.527 0.000 0.324 158 A C -0.785 176.815 177.584 0.027 0.000 1.117 158 A CA -0.665 51.385 52.037 0.023 0.000 0.785 158 A CB 1.215 20.228 19.000 0.021 0.000 1.254 158 A HN 0.653 nan 8.150 nan 0.000 0.453 159 V N 3.343 123.272 119.914 0.025 0.000 2.444 159 V HA 0.254 4.057 4.120 -0.527 0.000 0.294 159 V C 0.189 176.315 176.094 0.053 0.000 1.022 159 V CA -0.687 61.637 62.300 0.041 0.000 0.850 159 V CB 1.287 33.129 31.823 0.031 0.000 0.992 159 V HN 0.995 nan 8.190 nan 0.000 0.426 160 H N 5.582 124.644 119.070 -0.012 0.000 2.871 160 H HA 0.092 4.332 4.556 -0.526 0.000 0.355 160 H C 0.240 175.588 175.328 0.033 0.000 1.092 160 H CA -0.148 55.905 56.048 0.007 0.000 1.420 160 H CB 1.129 30.888 29.762 -0.004 0.000 1.400 160 H HN 0.801 nan 8.280 nan 0.000 0.604 161 Q N 3.352 123.020 119.800 -0.220 0.000 2.333 161 Q HA -0.107 3.916 4.340 -0.527 0.000 0.299 161 Q C -0.002 176.149 176.000 0.251 0.000 1.067 161 Q CA 0.157 55.904 55.803 -0.093 0.000 0.943 161 Q CB 0.318 28.937 28.738 -0.199 0.000 1.233 161 Q HN 0.769 nan 8.270 nan 0.000 0.401 162 F N -2.475 117.564 119.950 0.149 0.000 2.656 162 F HA -0.267 3.945 4.527 -0.524 0.000 0.381 162 F C 0.453 176.312 175.800 0.098 0.000 0.603 162 F CA 0.579 58.649 58.000 0.117 0.000 1.335 162 F CB -2.044 37.002 39.000 0.077 0.000 1.836 162 F HN 0.618 nan 8.300 nan 0.000 0.290 163 C N 2.169 121.613 119.300 0.239 0.000 2.652 163 C HA 0.505 4.649 4.460 -0.527 0.000 0.412 163 C C 1.081 176.158 174.990 0.145 0.000 1.294 163 C CA -0.359 58.768 59.018 0.182 0.000 2.127 163 C CB -0.101 27.736 27.740 0.162 0.000 2.691 163 C HN 0.185 nan 8.230 nan 0.000 0.615 164 I N 4.513 125.184 120.570 0.168 0.000 2.362 164 I HA 0.323 4.176 4.170 -0.527 0.000 0.289 164 I C -0.344 175.913 176.117 0.234 0.000 0.994 164 I CA -0.167 61.246 61.300 0.189 0.000 1.158 164 I CB 0.817 38.940 38.000 0.205 0.000 1.315 164 I HN 0.356 nan 8.210 nan 0.000 0.451 165 I N 5.764 126.417 120.570 0.137 0.000 2.297 165 I HA 0.281 4.135 4.170 -0.527 0.000 0.291 165 I C 1.017 177.155 176.117 0.034 0.000 1.033 165 I CA -0.082 61.266 61.300 0.081 0.000 1.253 165 I CB 0.553 38.576 38.000 0.038 0.000 1.396 165 I HN 0.589 nan 8.210 nan 0.000 0.476 166 G N 4.599 113.372 108.800 -0.046 0.000 2.636 166 G HA2 0.381 4.025 3.960 -0.527 0.000 0.246 166 G HA3 0.381 4.025 3.960 -0.527 0.000 0.246 166 G C 0.250 175.030 174.900 -0.200 0.000 1.216 166 G CA -0.366 44.623 45.100 -0.185 0.000 0.854 166 G HN 0.808 nan 8.290 nan 0.000 0.572 167 A N 0.211 122.878 122.820 -0.254 0.000 2.540 167 A HA 0.372 4.375 4.320 -0.527 0.000 0.239 167 A C 1.008 178.464 177.584 -0.214 0.000 1.061 167 A CA 0.570 52.472 52.037 -0.224 0.000 0.758 167 A CB -0.302 18.601 19.000 -0.161 0.000 0.991 167 A HN 1.234 nan 8.150 nan 0.000 0.502 168 H N -1.222 117.806 119.070 -0.069 0.000 3.179 168 H HA -0.159 4.081 4.556 -0.526 0.000 0.250 168 H C 0.188 175.481 175.328 -0.058 0.000 1.142 168 H CA 0.750 56.774 56.048 -0.040 0.000 1.165 168 H CB -2.182 27.538 29.762 -0.070 0.000 1.253 168 H HN 0.438 nan 8.280 nan 0.000 0.325 169 V N 1.558 121.466 119.914 -0.010 0.000 2.843 169 V HA 0.073 3.876 4.120 -0.527 0.000 0.305 169 V C 0.965 177.073 176.094 0.023 0.000 1.065 169 V CA 0.516 62.814 62.300 -0.003 0.000 1.116 169 V CB 1.461 33.265 31.823 -0.033 0.000 0.968 169 V HN 0.287 nan 8.190 nan 0.000 0.487 170 M N 5.461 125.080 119.600 0.031 0.000 2.134 170 M HA 0.527 4.690 4.480 -0.527 0.000 0.310 170 M C -1.425 174.895 176.300 0.033 0.000 0.966 170 M CA -0.408 54.908 55.300 0.027 0.000 0.922 170 M CB 1.416 34.028 32.600 0.021 0.000 1.537 170 M HN 0.408 nan 8.290 nan 0.000 0.424 171 V N 4.840 124.771 119.914 0.028 0.000 2.407 171 V HA 0.576 4.380 4.120 -0.527 0.000 0.278 171 V C 0.983 177.089 176.094 0.019 0.000 1.037 171 V CA -0.686 61.635 62.300 0.036 0.000 0.900 171 V CB 0.949 32.795 31.823 0.038 0.000 0.983 171 V HN 0.980 nan 8.190 nan 0.000 0.459 172 G N 3.283 112.092 108.800 0.014 0.000 2.614 172 G HA2 0.431 4.075 3.960 -0.527 0.000 0.239 172 G HA3 0.431 4.075 3.960 -0.527 0.000 0.239 172 G C 0.610 175.508 174.900 -0.003 0.000 1.240 172 G CA 0.150 45.243 45.100 -0.011 0.000 0.842 172 G HN 1.077 nan 8.290 nan 0.000 0.584 173 G N -1.815 106.978 108.800 -0.012 0.000 2.664 173 G HA2 0.329 3.973 3.960 -0.527 0.000 0.242 173 G HA3 0.329 3.973 3.960 -0.527 0.000 0.242 173 G C 0.830 175.730 174.900 0.000 0.000 1.225 173 G CA 0.449 45.545 45.100 -0.006 0.000 0.849 173 G HN 1.528 nan 8.290 nan 0.000 0.581 174 C N 0.045 119.350 119.300 0.007 0.000 4.268 174 C HA -0.114 4.030 4.460 -0.527 0.000 0.299 174 C C 1.210 176.219 174.990 0.031 0.000 1.429 174 C CA 0.365 59.392 59.018 0.015 0.000 2.018 174 C CB -3.028 24.716 27.740 0.008 0.000 1.277 174 C HN 0.777 nan 8.230 nan 0.000 0.767 175 S N -0.579 115.144 115.700 0.038 0.000 2.664 175 S HA 0.802 4.955 4.470 -0.527 0.000 0.304 175 S C 0.381 175.022 174.600 0.067 0.000 1.099 175 S CA 0.177 58.414 58.200 0.061 0.000 1.003 175 S CB 1.959 65.196 63.200 0.062 0.000 1.092 175 S HN 0.904 nan 8.310 nan 0.000 0.525 176 G N 0.691 109.547 108.800 0.092 0.000 2.730 176 G HA2 0.539 4.183 3.960 -0.527 0.000 0.291 176 G HA3 0.539 4.183 3.960 -0.527 0.000 0.291 176 G C -1.217 173.697 174.900 0.023 0.000 1.456 176 G CA -0.364 44.777 45.100 0.068 0.000 0.996 176 G HN 0.555 nan 8.290 nan 0.000 0.528 177 V N 2.381 122.299 119.914 0.007 0.000 2.364 177 V HA 0.482 4.285 4.120 -0.527 0.000 0.272 177 V C 0.980 177.050 176.094 -0.039 0.000 1.036 177 V CA 0.223 62.529 62.300 0.011 0.000 0.880 177 V CB 1.124 32.978 31.823 0.053 0.000 0.991 177 V HN 0.922 nan 8.190 nan 0.000 0.460 178 A N 4.226 126.973 122.820 -0.122 0.000 2.288 178 A HA 0.354 4.357 4.320 -0.527 0.000 0.216 178 A C 0.759 178.278 177.584 -0.107 0.000 1.199 178 A CA 0.235 52.148 52.037 -0.208 0.000 0.891 178 A CB 0.324 19.051 19.000 -0.455 0.000 0.923 178 A HN 0.750 nan 8.150 nan 0.000 0.500 179 Q N -0.366 119.437 119.800 0.006 0.000 2.882 179 Q HA 0.315 4.338 4.340 -0.527 0.000 0.315 179 Q C -1.604 174.476 176.000 0.134 0.000 1.004 179 Q CA -1.173 54.666 55.803 0.061 0.000 0.777 179 Q CB 0.893 29.673 28.738 0.071 0.000 1.506 179 Q HN 0.228 nan 8.270 nan 0.000 0.489 180 D N 0.921 121.434 120.400 0.188 0.000 2.345 180 D HA 0.218 4.541 4.640 -0.527 0.000 0.247 180 D C -0.832 175.687 176.300 0.365 0.000 1.108 180 D CA 0.094 54.279 54.000 0.307 0.000 0.894 180 D CB 1.177 42.183 40.800 0.343 0.000 1.203 180 D HN 0.060 nan 8.370 nan 0.000 0.430 181 V N 3.875 123.977 119.914 0.314 0.000 2.357 181 V HA 0.255 4.059 4.120 -0.527 0.000 0.284 181 V C -2.159 173.806 176.094 -0.214 0.000 1.018 181 V CA -1.774 60.608 62.300 0.136 0.000 0.841 181 V CB 1.556 33.429 31.823 0.084 0.000 0.991 181 V HN 0.352 nan 8.190 nan 0.000 0.437 182 P HA 0.151 nan 4.420 nan 0.000 0.269 182 P C -2.504 174.364 177.300 -0.721 0.000 1.217 182 P CA -1.010 61.455 63.100 -1.059 0.000 0.783 182 P CB -0.171 31.446 31.700 -0.139 0.000 0.898 183 P HA -0.080 nan 4.420 nan 0.000 0.268 183 P C -0.476 176.430 177.300 -0.657 0.000 1.208 183 P CA 0.565 63.114 63.100 -0.919 0.000 0.777 183 P CB -0.012 30.885 31.700 -1.339 0.000 0.875 184 Y N -2.554 117.630 120.300 -0.193 0.000 4.936 184 Y HA -0.205 4.029 4.550 -0.527 0.000 0.260 184 Y C 0.573 176.457 175.900 -0.027 0.000 0.928 184 Y CA 0.114 58.138 58.100 -0.128 0.000 1.869 184 Y CB -2.496 35.865 38.460 -0.165 0.000 1.344 184 Y HN 0.059 nan 8.280 nan 0.000 0.521 185 V N 2.568 122.556 119.914 0.122 0.000 2.567 185 V HA 0.321 4.124 4.120 -0.527 0.000 0.289 185 V C 0.782 176.934 176.094 0.097 0.000 1.049 185 V CA -0.891 61.511 62.300 0.171 0.000 0.969 185 V CB 1.669 33.640 31.823 0.248 0.000 0.995 185 V HN 0.126 nan 8.190 nan 0.000 0.471 186 I N 3.989 124.612 120.570 0.088 0.000 2.371 186 I HA 0.582 4.435 4.170 -0.527 0.000 0.290 186 I C 0.437 176.655 176.117 0.169 0.000 1.028 186 I CA 0.188 61.545 61.300 0.095 0.000 1.345 186 I CB 1.161 39.205 38.000 0.073 0.000 1.407 186 I HN 0.704 nan 8.210 nan 0.000 0.501 187 A N 6.829 129.741 122.820 0.153 0.000 2.365 187 A HA 0.799 4.803 4.320 -0.527 0.000 0.318 187 A C -0.841 176.858 177.584 0.191 0.000 1.091 187 A CA -0.466 51.692 52.037 0.201 0.000 0.763 187 A CB 2.014 21.094 19.000 0.133 0.000 1.248 187 A HN 0.625 nan 8.150 nan 0.000 0.442 188 Q N 0.771 120.745 119.800 0.290 0.000 2.426 188 Q HA 0.568 4.592 4.340 -0.527 0.000 0.278 188 Q C -0.460 175.685 176.000 0.240 0.000 1.007 188 Q CA 0.417 56.314 55.803 0.158 0.000 0.850 188 Q CB 2.052 30.732 28.738 -0.098 0.000 1.427 188 Q HN 2.525 nan 8.270 nan 0.000 0.391 189 G N 2.541 111.424 108.800 0.138 0.000 2.384 189 G HA2 -0.054 3.590 3.960 -0.527 0.000 0.668 189 G HA3 -0.054 3.590 3.960 -0.527 0.000 0.668 189 G C -1.539 173.447 174.900 0.144 0.000 1.280 189 G CA -0.360 44.828 45.100 0.145 0.000 0.992 189 G HN 0.657 nan 8.290 nan 0.000 0.512 190 N N -0.343 118.443 118.700 0.143 0.000 2.640 190 N HA 0.373 4.796 4.740 -0.527 0.000 0.262 190 N C -0.395 175.193 175.510 0.129 0.000 1.174 190 N CA -0.403 52.758 53.050 0.183 0.000 0.791 190 N CB 0.181 38.748 38.487 0.134 0.000 1.279 190 N HN 0.691 nan 8.380 nan 0.000 0.535 191 H N 0.665 119.769 119.070 0.057 0.000 2.615 191 H HA 0.495 4.735 4.556 -0.527 0.000 0.363 191 H C 0.431 175.805 175.328 0.077 0.000 1.148 191 H CA -0.805 55.281 56.048 0.063 0.000 1.401 191 H CB 1.151 30.945 29.762 0.053 0.000 1.461 191 H HN 0.568 nan 8.280 nan 0.000 0.588 192 A N 2.075 125.022 122.820 0.211 0.000 2.462 192 A HA 0.256 4.259 4.320 -0.527 0.000 0.243 192 A C 0.478 178.149 177.584 0.144 0.000 1.076 192 A CA 0.060 52.200 52.037 0.171 0.000 0.773 192 A CB -0.090 18.991 19.000 0.136 0.000 1.010 192 A HN 0.774 nan 8.150 nan 0.000 0.493 193 T N 0.106 114.745 114.554 0.142 0.000 2.916 193 T HA 0.807 4.841 4.350 -0.527 0.000 0.292 193 T C -3.191 171.438 174.700 -0.119 0.000 1.064 193 T CA -2.079 60.006 62.100 -0.024 0.000 1.011 193 T CB 2.070 70.857 68.868 -0.136 0.000 1.152 193 T HN 0.444 nan 8.240 nan 0.000 0.510 194 P HA 0.416 nan 4.420 nan 0.000 0.284 194 P C -1.183 175.835 177.300 -0.471 0.000 1.253 194 P CA -0.596 62.334 63.100 -0.283 0.000 0.800 194 P CB 0.436 31.796 31.700 -0.566 0.000 0.961 195 F N 1.784 121.719 119.950 -0.024 0.000 2.688 195 F HA 0.454 4.665 4.527 -0.527 0.000 0.376 195 F C 1.320 177.041 175.800 -0.131 0.000 1.428 195 F CA 0.225 58.197 58.000 -0.046 0.000 1.156 195 F CB 0.453 39.430 39.000 -0.039 0.000 1.141 195 F HN 0.635 nan 8.300 nan 0.000 0.521 196 G N -0.130 108.561 108.800 -0.182 0.000 2.660 196 G HA2 -0.115 3.529 3.960 -0.527 0.000 0.215 196 G HA3 -0.115 3.529 3.960 -0.527 0.000 0.215 196 G C -1.097 173.477 174.900 -0.544 0.000 1.345 196 G CA -0.933 43.748 45.100 -0.699 0.000 0.877 196 G HN 0.093 nan 8.290 nan 0.000 0.549 197 V N 0.935 120.565 119.914 -0.474 0.000 2.567 197 V HA 0.417 4.220 4.120 -0.527 0.000 0.289 197 V C 0.958 176.979 176.094 -0.121 0.000 1.049 197 V CA -0.068 62.105 62.300 -0.212 0.000 0.969 197 V CB 1.661 33.377 31.823 -0.179 0.000 0.995 197 V HN 0.811 nan 8.190 nan 0.000 0.471 198 N N 3.618 122.283 118.700 -0.059 0.000 3.027 198 N HA 0.122 4.546 4.740 -0.527 0.000 0.309 198 N C 0.962 176.405 175.510 -0.111 0.000 1.222 198 N CA 0.271 53.287 53.050 -0.057 0.000 1.187 198 N CB -0.369 38.112 38.487 -0.010 0.000 1.458 198 N HN 0.667 nan 8.380 nan 0.000 0.535 199 I N -0.054 120.446 120.570 -0.118 0.000 2.208 199 I HA -0.254 3.600 4.170 -0.527 0.000 0.245 199 I C 2.097 178.147 176.117 -0.111 0.000 1.097 199 I CA 0.962 62.182 61.300 -0.133 0.000 1.363 199 I CB -0.029 37.906 38.000 -0.109 0.000 1.051 199 I HN 0.362 nan 8.210 nan 0.000 0.413 200 E N 1.368 121.522 120.200 -0.076 0.000 2.077 200 E HA -0.161 3.873 4.350 -0.527 0.000 0.193 200 E C 2.167 178.737 176.600 -0.049 0.000 0.989 200 E CA 1.662 58.030 56.400 -0.052 0.000 0.800 200 E CB -0.600 29.079 29.700 -0.035 0.000 0.746 200 E HN 0.407 nan 8.360 nan 0.000 0.452 201 G N 0.651 109.419 108.800 -0.053 0.000 2.446 201 G HA2 -0.237 3.407 3.960 -0.527 0.000 0.217 201 G HA3 -0.237 3.407 3.960 -0.527 0.000 0.217 201 G C 1.615 176.455 174.900 -0.100 0.000 1.168 201 G CA 1.021 46.100 45.100 -0.035 0.000 0.771 201 G HN 0.307 nan 8.290 nan 0.000 0.551 202 L N -0.093 120.987 121.223 -0.239 0.000 2.046 202 L HA -0.054 3.970 4.340 -0.527 0.000 0.208 202 L C 2.975 179.789 176.870 -0.093 0.000 1.077 202 L CA 1.170 55.749 54.840 -0.434 0.000 0.747 202 L CB -0.404 41.215 42.059 -0.733 0.000 0.896 202 L HN 0.157 nan 8.230 nan 0.000 0.432 203 K N 0.353 120.711 120.400 -0.070 0.000 2.001 203 K HA -0.214 3.790 4.320 -0.527 0.000 0.214 203 K C 2.234 178.845 176.600 0.018 0.000 1.050 203 K CA 1.717 57.998 56.287 -0.010 0.000 0.934 203 K CB -0.215 32.270 32.500 -0.025 0.000 0.718 203 K HN 0.294 nan 8.250 nan 0.000 0.443 204 R N 0.362 120.868 120.500 0.009 0.000 2.152 204 R HA -0.085 3.939 4.340 -0.527 0.000 0.232 204 R C 1.949 178.274 176.300 0.042 0.000 1.117 204 R CA 1.031 57.146 56.100 0.025 0.000 0.981 204 R CB -0.092 30.224 30.300 0.027 0.000 0.870 204 R HN 0.127 nan 8.270 nan 0.000 0.451 205 R N -0.576 119.955 120.500 0.052 0.000 2.317 205 R HA 0.111 4.134 4.340 -0.527 0.000 0.208 205 R C 0.687 177.035 176.300 0.081 0.000 0.914 205 R CA 0.498 56.630 56.100 0.054 0.000 1.060 205 R CB 0.861 31.150 30.300 -0.018 0.000 1.015 205 R HN 0.357 nan 8.270 nan 0.000 0.498 206 G N 0.401 109.252 108.800 0.085 0.000 2.141 206 G HA2 -0.270 3.374 3.960 -0.527 0.000 0.231 206 G HA3 -0.270 3.374 3.960 -0.527 0.000 0.231 206 G C -0.104 174.787 174.900 -0.016 0.000 0.984 206 G CA -0.604 44.507 45.100 0.018 0.000 0.660 206 G HN 0.171 nan 8.290 nan 0.000 0.525 207 F N 2.631 122.509 119.950 -0.121 0.000 2.538 207 F HA 0.441 4.652 4.527 -0.528 0.000 0.371 207 F C 1.603 177.344 175.800 -0.098 0.000 1.087 207 F CA 0.344 58.264 58.000 -0.134 0.000 1.250 207 F CB 0.868 39.744 39.000 -0.207 0.000 1.110 207 F HN 0.332 nan 8.300 nan 0.000 0.570 208 S N 4.267 119.986 115.700 0.031 0.000 2.584 208 S HA 0.171 4.325 4.470 -0.527 0.000 0.270 208 S C 1.345 175.959 174.600 0.023 0.000 1.346 208 S CA -0.579 57.632 58.200 0.018 0.000 1.018 208 S CB 0.881 64.084 63.200 0.005 0.000 0.899 208 S HN 0.779 nan 8.310 nan 0.000 0.542 209 R N 0.738 121.239 120.500 0.002 0.000 2.148 209 R HA -0.056 3.968 4.340 -0.527 0.000 0.227 209 R C 1.272 177.545 176.300 -0.045 0.000 1.103 209 R CA 1.505 57.592 56.100 -0.021 0.000 0.983 209 R CB -0.570 29.718 30.300 -0.020 0.000 0.874 209 R HN 0.671 nan 8.270 nan 0.000 0.451 210 E N 1.650 121.836 120.200 -0.024 0.000 2.072 210 E HA -0.073 3.961 4.350 -0.527 0.000 0.191 210 E C 2.138 178.632 176.600 -0.177 0.000 0.985 210 E CA 1.630 57.995 56.400 -0.059 0.000 0.801 210 E CB -0.216 29.541 29.700 0.095 0.000 0.750 210 E HN 0.503 nan 8.360 nan 0.000 0.452 211 A N 0.683 123.474 122.820 -0.048 0.000 1.902 211 A HA -0.153 3.850 4.320 -0.527 0.000 0.217 211 A C 2.243 179.762 177.584 -0.108 0.000 1.181 211 A CA 1.217 53.235 52.037 -0.031 0.000 0.623 211 A CB -0.669 18.389 19.000 0.097 0.000 0.818 211 A HN 0.188 nan 8.150 nan 0.000 0.443 212 I N -0.492 120.021 120.570 -0.094 0.000 2.226 212 I HA -0.231 3.623 4.170 -0.527 0.000 0.245 212 I C 2.601 178.619 176.117 -0.165 0.000 1.100 212 I CA 1.731 62.934 61.300 -0.162 0.000 1.374 212 I CB -0.768 37.153 38.000 -0.132 0.000 1.057 212 I HN 0.242 nan 8.210 nan 0.000 0.413 213 T N 0.885 115.341 114.554 -0.163 0.000 2.684 213 T HA -0.219 3.814 4.350 -0.527 0.000 0.267 213 T C 2.079 176.652 174.700 -0.212 0.000 1.036 213 T CA 1.660 63.658 62.100 -0.169 0.000 1.148 213 T CB -0.382 68.387 68.868 -0.166 0.000 0.863 213 T HN 0.501 nan 8.240 nan 0.000 0.436 214 A N 0.902 123.512 122.820 -0.349 0.000 1.908 214 A HA -0.048 3.956 4.320 -0.527 0.000 0.218 214 A C 2.298 179.805 177.584 -0.128 0.000 1.181 214 A CA 1.347 53.168 52.037 -0.360 0.000 0.627 214 A CB -0.802 17.811 19.000 -0.645 0.000 0.818 214 A HN 0.534 nan 8.150 nan 0.000 0.445 215 I N -0.982 119.529 120.570 -0.098 0.000 2.226 215 I HA -0.268 3.585 4.170 -0.527 0.000 0.245 215 I C 2.768 178.927 176.117 0.070 0.000 1.100 215 I CA 1.395 62.714 61.300 0.032 0.000 1.374 215 I CB -0.299 37.564 38.000 -0.229 0.000 1.057 215 I HN 0.276 nan 8.210 nan 0.000 0.413 216 R N 0.546 121.035 120.500 -0.017 0.000 2.091 216 R HA -0.159 3.864 4.340 -0.527 0.000 0.238 216 R C 2.107 178.441 176.300 0.056 0.000 1.136 216 R CA 1.531 57.639 56.100 0.013 0.000 0.959 216 R CB -0.427 29.841 30.300 -0.054 0.000 0.856 216 R HN 0.389 nan 8.270 nan 0.000 0.437 217 N N 0.689 119.383 118.700 -0.009 0.000 2.120 217 N HA -0.129 4.294 4.740 -0.527 0.000 0.188 217 N C 1.636 177.130 175.510 -0.027 0.000 1.024 217 N CA 1.524 54.566 53.050 -0.013 0.000 0.852 217 N CB -0.380 38.080 38.487 -0.044 0.000 1.003 217 N HN 0.226 nan 8.380 nan 0.000 0.424 218 A N 0.250 123.018 122.820 -0.086 0.000 1.877 218 A HA -0.192 3.812 4.320 -0.527 0.000 0.216 218 A C 2.167 179.598 177.584 -0.255 0.000 1.186 218 A CA 1.185 53.058 52.037 -0.273 0.000 0.620 218 A CB -1.117 17.522 19.000 -0.601 0.000 0.822 218 A HN 0.420 nan 8.150 nan 0.000 0.443 219 Y N 0.778 120.975 120.300 -0.171 0.000 2.114 219 Y HA -0.275 3.958 4.550 -0.528 0.000 0.282 219 Y C 2.312 178.259 175.900 0.077 0.000 1.165 219 Y CA 2.454 60.584 58.100 0.051 0.000 1.148 219 Y CB -0.172 38.386 38.460 0.163 0.000 0.972 219 Y HN 0.276 nan 8.280 nan 0.000 0.504 220 K N -0.029 120.509 120.400 0.229 0.000 2.097 220 K HA -0.173 3.831 4.320 -0.527 0.000 0.206 220 K C 2.022 178.622 176.600 -0.001 0.000 1.049 220 K CA 1.677 58.048 56.287 0.141 0.000 0.933 220 K CB -0.322 32.246 32.500 0.114 0.000 0.717 220 K HN 0.364 nan 8.250 nan 0.000 0.442 221 L N 0.738 121.927 121.223 -0.056 0.000 2.042 221 L HA -0.221 3.803 4.340 -0.527 0.000 0.210 221 L C 2.301 179.068 176.870 -0.172 0.000 1.076 221 L CA 1.289 56.069 54.840 -0.099 0.000 0.749 221 L CB -0.439 41.559 42.059 -0.101 0.000 0.893 221 L HN 0.182 nan 8.230 nan 0.000 0.432 222 I N -1.927 118.477 120.570 -0.276 0.000 2.202 222 I HA -0.282 3.571 4.170 -0.527 0.000 0.242 222 I C 1.832 177.619 176.117 -0.550 0.000 1.091 222 I CA 1.556 62.565 61.300 -0.485 0.000 1.368 222 I CB -0.153 37.425 38.000 -0.703 0.000 1.058 222 I HN 0.150 nan 8.210 nan 0.000 0.410 223 Y N -0.359 119.775 120.300 -0.276 0.000 2.444 223 Y HA 0.201 4.435 4.550 -0.527 0.000 0.252 223 Y C 2.064 177.892 175.900 -0.120 0.000 1.091 223 Y CA -0.063 57.888 58.100 -0.249 0.000 1.276 223 Y CB 0.285 38.467 38.460 -0.463 0.000 1.170 223 Y HN -0.063 nan 8.280 nan 0.000 0.517 224 R N -1.095 119.435 120.500 0.049 0.000 2.394 224 R HA 0.153 4.176 4.340 -0.527 0.000 0.220 224 R C 1.898 178.207 176.300 0.015 0.000 0.887 224 R CA 0.976 57.109 56.100 0.055 0.000 1.034 224 R CB -0.466 29.889 30.300 0.091 0.000 1.179 224 R HN 0.288 nan 8.270 nan 0.000 0.561 225 S N 0.112 115.803 115.700 -0.015 0.000 2.453 225 S HA 0.020 4.174 4.470 -0.527 0.000 0.231 225 S C 1.590 176.174 174.600 -0.027 0.000 1.005 225 S CA 1.023 59.208 58.200 -0.024 0.000 0.949 225 S CB -0.068 63.105 63.200 -0.043 0.000 0.774 225 S HN 0.464 nan 8.310 nan 0.000 0.510 226 G N 0.957 109.738 108.800 -0.032 0.000 2.179 226 G HA2 -0.269 3.374 3.960 -0.527 0.000 0.260 226 G HA3 -0.269 3.374 3.960 -0.527 0.000 0.260 226 G C -0.001 174.872 174.900 -0.045 0.000 0.977 226 G CA 0.464 45.546 45.100 -0.031 0.000 0.641 226 G HN 0.637 nan 8.290 nan 0.000 0.533 227 K N 1.044 121.407 120.400 -0.061 0.000 2.098 227 K HA 0.551 4.555 4.320 -0.527 0.000 0.257 227 K C 1.148 177.691 176.600 -0.094 0.000 0.999 227 K CA 0.089 56.334 56.287 -0.070 0.000 0.924 227 K CB 0.722 33.180 32.500 -0.072 0.000 1.028 227 K HN 0.319 nan 8.250 nan 0.000 0.466 228 T N -1.011 113.488 114.554 -0.092 0.000 2.813 228 T HA 0.037 4.070 4.350 -0.527 0.000 0.297 228 T C 1.175 175.782 174.700 -0.155 0.000 1.036 228 T CA -0.673 61.360 62.100 -0.111 0.000 1.044 228 T CB 0.553 69.367 68.868 -0.090 0.000 0.993 228 T HN 0.436 nan 8.240 nan 0.000 0.535 229 L N 0.739 121.845 121.223 -0.194 0.000 2.083 229 L HA -0.016 4.008 4.340 -0.527 0.000 0.209 229 L C 2.051 178.759 176.870 -0.271 0.000 1.083 229 L CA 1.866 56.533 54.840 -0.289 0.000 0.752 229 L CB -1.021 40.834 42.059 -0.341 0.000 0.899 229 L HN 0.722 nan 8.230 nan 0.000 0.433 230 D N -0.426 119.861 120.400 -0.189 0.000 2.144 230 D HA -0.192 4.132 4.640 -0.527 0.000 0.199 230 D C 2.093 178.326 176.300 -0.112 0.000 0.984 230 D CA 1.240 55.155 54.000 -0.142 0.000 0.834 230 D CB 0.066 40.806 40.800 -0.100 0.000 0.955 230 D HN 0.524 nan 8.370 nan 0.000 0.465 231 E N -0.077 120.060 120.200 -0.106 0.000 2.072 231 E HA -0.110 3.923 4.350 -0.527 0.000 0.191 231 E C 2.216 178.768 176.600 -0.080 0.000 0.985 231 E CA 0.997 57.350 56.400 -0.080 0.000 0.801 231 E CB 0.239 29.896 29.700 -0.072 0.000 0.750 231 E HN 0.266 nan 8.360 nan 0.000 0.452 232 V N -1.435 118.411 119.914 -0.114 0.000 3.235 232 V HA 0.015 3.819 4.120 -0.527 0.000 0.259 232 V C 1.798 177.847 176.094 -0.075 0.000 1.133 232 V CA 0.649 62.889 62.300 -0.099 0.000 1.128 232 V CB -0.199 31.547 31.823 -0.130 0.000 0.757 232 V HN 0.030 nan 8.190 nan 0.000 0.469 233 K N 1.342 121.673 120.400 -0.115 0.000 2.034 233 K HA -0.138 3.865 4.320 -0.527 0.000 0.214 233 K C -0.002 176.627 176.600 0.049 0.000 1.051 233 K CA 2.576 58.839 56.287 -0.040 0.000 0.931 233 K CB -1.475 30.968 32.500 -0.095 0.000 0.715 233 K HN 0.480 nan 8.250 nan 0.000 0.446 234 P HA -0.137 nan 4.420 nan 0.000 0.218 234 P C 0.563 177.887 177.300 0.040 0.000 1.149 234 P CA 1.220 64.340 63.100 0.034 0.000 0.817 234 P CB 0.071 31.779 31.700 0.013 0.000 0.785 235 E N -0.413 119.800 120.200 0.023 0.000 2.077 235 E HA -0.136 3.898 4.350 -0.527 0.000 0.193 235 E C 2.043 178.671 176.600 0.047 0.000 0.989 235 E CA 0.954 57.369 56.400 0.024 0.000 0.800 235 E CB -0.576 29.125 29.700 0.001 0.000 0.746 235 E HN 0.269 nan 8.360 nan 0.000 0.452 236 I N 1.236 121.842 120.570 0.060 0.000 2.226 236 I HA -0.260 3.593 4.170 -0.527 0.000 0.245 236 I C 2.586 178.787 176.117 0.140 0.000 1.100 236 I CA 0.880 62.237 61.300 0.095 0.000 1.374 236 I CB -0.305 37.784 38.000 0.149 0.000 1.057 236 I HN 0.071 nan 8.210 nan 0.000 0.413 237 A N 0.339 123.244 122.820 0.140 0.000 1.902 237 A HA -0.234 3.770 4.320 -0.527 0.000 0.217 237 A C 2.241 179.886 177.584 0.101 0.000 1.181 237 A CA 1.669 53.784 52.037 0.130 0.000 0.623 237 A CB -0.570 18.498 19.000 0.113 0.000 0.818 237 A HN 0.420 nan 8.150 nan 0.000 0.443 238 E N -0.886 119.363 120.200 0.080 0.000 2.051 238 E HA -0.201 3.832 4.350 -0.527 0.000 0.192 238 E C 1.944 178.593 176.600 0.081 0.000 0.991 238 E CA 1.264 57.703 56.400 0.065 0.000 0.799 238 E CB -0.264 29.466 29.700 0.050 0.000 0.748 238 E HN 0.472 nan 8.360 nan 0.000 0.449 239 L N 0.936 122.224 121.223 0.110 0.000 2.079 239 L HA -0.133 3.891 4.340 -0.527 0.000 0.210 239 L C 2.169 179.163 176.870 0.206 0.000 1.081 239 L CA 1.854 56.797 54.840 0.172 0.000 0.752 239 L CB -0.562 41.596 42.059 0.165 0.000 0.896 239 L HN 0.018 nan 8.230 nan 0.000 0.433 240 A N -1.287 121.636 122.820 0.172 0.000 2.070 240 A HA -0.138 3.865 4.320 -0.527 0.000 0.220 240 A C 2.051 179.693 177.584 0.097 0.000 1.159 240 A CA 1.284 53.423 52.037 0.169 0.000 0.656 240 A CB -0.459 18.644 19.000 0.171 0.000 0.800 240 A HN 0.495 nan 8.150 nan 0.000 0.453 241 E N -0.480 119.754 120.200 0.057 0.000 2.268 241 E HA -0.080 3.954 4.350 -0.527 0.000 0.195 241 E C 1.640 178.200 176.600 -0.066 0.000 0.995 241 E CA 1.514 57.918 56.400 0.006 0.000 0.836 241 E CB -0.270 29.434 29.700 0.007 0.000 0.763 241 E HN 0.619 nan 8.360 nan 0.000 0.491 242 T N -0.652 113.818 114.554 -0.141 0.000 3.021 242 T HA 0.026 4.060 4.350 -0.527 0.000 0.245 242 T C 0.038 174.413 174.700 -0.541 0.000 1.028 242 T CA 0.400 62.248 62.100 -0.420 0.000 1.139 242 T CB 0.039 68.506 68.868 -0.667 0.000 0.884 242 T HN 0.032 nan 8.240 nan 0.000 0.457 243 Y N 1.902 122.226 120.300 0.040 0.000 2.575 243 Y HA 0.340 4.574 4.550 -0.527 0.000 0.326 243 Y C -1.915 174.024 175.900 0.065 0.000 0.979 243 Y CA -3.072 55.054 58.100 0.043 0.000 1.286 243 Y CB 1.078 39.565 38.460 0.045 0.000 1.093 243 Y HN 0.020 nan 8.280 nan 0.000 0.501 244 P HA -0.174 nan 4.420 nan 0.000 0.219 244 P C 0.523 177.920 177.300 0.162 0.000 1.146 244 P CA 1.367 64.538 63.100 0.118 0.000 0.808 244 P CB 0.540 32.278 31.700 0.064 0.000 0.779 245 E N -0.186 120.126 120.200 0.185 0.000 2.204 245 E HA -0.099 3.935 4.350 -0.527 0.000 0.195 245 E C 1.976 178.777 176.600 0.335 0.000 0.990 245 E CA 0.767 57.317 56.400 0.249 0.000 0.821 245 E CB -1.049 28.789 29.700 0.229 0.000 0.750 245 E HN 0.106 nan 8.360 nan 0.000 0.477 246 V N 1.018 121.127 119.914 0.326 0.000 2.809 246 V HA -0.190 3.614 4.120 -0.527 0.000 0.256 246 V C 2.154 178.493 176.094 0.408 0.000 1.080 246 V CA 1.288 63.857 62.300 0.449 0.000 1.102 246 V CB -0.406 31.626 31.823 0.349 0.000 0.705 246 V HN 0.222 nan 8.190 nan 0.000 0.475 247 K N 0.789 121.350 120.400 0.268 0.000 2.211 247 K HA -0.201 3.802 4.320 -0.527 0.000 0.204 247 K C 2.166 178.857 176.600 0.151 0.000 1.047 247 K CA 1.346 57.749 56.287 0.195 0.000 0.935 247 K CB -0.246 32.340 32.500 0.143 0.000 0.728 247 K HN 0.471 nan 8.250 nan 0.000 0.452 248 A N 0.694 123.595 122.820 0.135 0.000 1.948 248 A HA -0.176 3.828 4.320 -0.527 0.000 0.220 248 A C 1.804 179.285 177.584 -0.173 0.000 1.177 248 A CA 1.418 53.432 52.037 -0.038 0.000 0.636 248 A CB -0.735 18.179 19.000 -0.144 0.000 0.815 248 A HN 0.338 nan 8.150 nan 0.000 0.449 249 F N 0.932 120.829 119.950 -0.088 0.000 2.075 249 F HA -0.195 4.016 4.527 -0.527 0.000 0.297 249 F C 3.050 178.469 175.800 -0.635 0.000 1.113 249 F CA 2.058 59.806 58.000 -0.419 0.000 1.218 249 F CB -1.125 37.712 39.000 -0.271 0.000 0.984 249 F HN 0.391 nan 8.300 nan 0.000 0.472 250 T N -2.209 112.358 114.554 0.022 0.000 2.684 250 T HA -0.224 3.810 4.350 -0.527 0.000 0.267 250 T C 1.609 176.371 174.700 0.103 0.000 1.036 250 T CA 1.803 63.995 62.100 0.154 0.000 1.148 250 T CB -0.687 68.303 68.868 0.203 0.000 0.863 250 T HN 0.117 nan 8.240 nan 0.000 0.436 251 D N 0.622 121.059 120.400 0.063 0.000 2.117 251 D HA -0.008 4.315 4.640 -0.527 0.000 0.197 251 D C 1.632 177.963 176.300 0.053 0.000 0.987 251 D CA 0.872 54.908 54.000 0.060 0.000 0.829 251 D CB -0.615 40.217 40.800 0.052 0.000 0.961 251 D HN 0.522 nan 8.370 nan 0.000 0.460 252 F N 0.916 120.777 119.950 -0.149 0.000 2.134 252 F HA -0.212 3.998 4.527 -0.528 0.000 0.299 252 F C 1.927 177.726 175.800 -0.001 0.000 1.097 252 F CA 1.174 59.090 58.000 -0.140 0.000 1.264 252 F CB -0.315 38.522 39.000 -0.272 0.000 1.001 252 F HN -0.206 nan 8.300 nan 0.000 0.479 253 F N 1.144 121.107 119.950 0.020 0.000 2.161 253 F HA -0.120 4.091 4.527 -0.527 0.000 0.300 253 F C 2.656 178.362 175.800 -0.157 0.000 1.089 253 F CA 0.887 58.824 58.000 -0.105 0.000 1.282 253 F CB -1.791 37.260 39.000 0.085 0.000 1.010 253 F HN 0.120 nan 8.300 nan 0.000 0.485 254 A N -0.503 122.375 122.820 0.096 0.000 2.067 254 A HA -0.104 3.900 4.320 -0.527 0.000 0.219 254 A C 2.325 179.891 177.584 -0.030 0.000 1.158 254 A CA 1.065 53.125 52.037 0.038 0.000 0.661 254 A CB -0.471 18.562 19.000 0.055 0.000 0.801 254 A HN 0.312 nan 8.150 nan 0.000 0.452 255 R N -0.632 119.809 120.500 -0.098 0.000 2.206 255 R HA 0.093 4.117 4.340 -0.527 0.000 0.198 255 R C 0.776 176.974 176.300 -0.170 0.000 0.986 255 R CA 0.473 56.507 56.100 -0.110 0.000 1.029 255 R CB 0.013 30.259 30.300 -0.090 0.000 0.966 255 R HN 0.407 nan 8.270 nan 0.000 0.487 256 S N 0.654 116.159 115.700 -0.324 0.000 2.525 256 S HA -0.011 4.142 4.470 -0.527 0.000 0.285 256 S C 1.098 175.618 174.600 -0.134 0.000 1.283 256 S CA 0.290 58.295 58.200 -0.325 0.000 1.072 256 S CB 0.942 63.827 63.200 -0.524 0.000 0.867 256 S HN 0.417 nan 8.310 nan 0.000 0.492 257 T N 2.329 116.838 114.554 -0.074 0.000 2.986 257 T HA 0.325 4.359 4.350 -0.527 0.000 0.264 257 T C 1.133 175.810 174.700 -0.038 0.000 0.964 257 T CA -0.421 61.647 62.100 -0.055 0.000 0.895 257 T CB -0.013 68.818 68.868 -0.061 0.000 1.163 257 T HN 0.596 nan 8.240 nan 0.000 0.517 258 R N 1.172 121.670 120.500 -0.003 0.000 2.432 258 R HA 0.507 4.530 4.340 -0.527 0.000 0.260 258 R C 1.023 177.334 176.300 0.018 0.000 0.935 258 R CA 0.301 56.406 56.100 0.009 0.000 1.080 258 R CB 0.573 30.899 30.300 0.043 0.000 1.155 258 R HN 0.575 nan 8.270 nan 0.000 0.531 259 G N 1.244 110.058 108.800 0.023 0.000 2.814 259 G HA2 -0.253 3.391 3.960 -0.527 0.000 0.677 259 G HA3 -0.253 3.391 3.960 -0.527 0.000 0.677 259 G C -0.568 174.399 174.900 0.113 0.000 1.429 259 G CA -0.939 44.187 45.100 0.044 0.000 0.868 259 G HN 0.077 nan 8.290 nan 0.000 0.553 260 L N 0.597 121.902 121.223 0.137 0.000 2.334 260 L HA 0.560 4.583 4.340 -0.527 0.000 0.277 260 L C 1.505 178.496 176.870 0.201 0.000 1.075 260 L CA -1.028 53.947 54.840 0.226 0.000 0.804 260 L CB 1.334 43.532 42.059 0.231 0.000 1.174 260 L HN 0.751 nan 8.230 nan 0.000 0.438 261 I N 0.202 120.907 120.570 0.226 0.000 2.710 261 I HA 0.227 4.080 4.170 -0.527 0.000 0.286 261 I C 0.068 176.315 176.117 0.216 0.000 1.181 261 I CA 0.250 61.655 61.300 0.175 0.000 1.430 261 I CB 0.227 38.311 38.000 0.140 0.000 1.367 261 I HN 0.660 nan 8.210 nan 0.000 0.577 262 R N 0.000 120.580 120.500 0.134 0.000 2.786 262 R HA 0.000 4.024 4.340 -0.527 0.000 0.208 262 R CA 0.000 56.177 56.100 0.129 0.000 0.921 262 R CB 0.000 30.392 30.300 0.154 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535