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 3hbr_1_B DATA FIRST_RESID 25 DATA SEQUENCE WQENKSWNAH FTEHKSQGVV VLWNENKQQG FTNNLKRANQ AFLPASTFXI DATA SEQUENCE PNSLIALDLG VVKDEHQVFK WDGQTRDIAT WNRDHNLITA MKYSVVPVYQ DATA SEQUENCE EFARQIGEAR MSKMLHAFDY GNEDISGNVD SFWLDGGIRI SATEQISFLR DATA SEQUENCE KLYHNKLHVS ERSQRIVKQA MLTEANGDYI IRAKTGYSTR IEPKIGWWVG DATA SEQUENCE WVELDDNVWF FAMNMDMPTS DGLGLRQAIT KEVLKQEKII P 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.438 176.519 -0.134 0.000 1.175 25 W CA 0.000 57.273 57.345 -0.120 0.000 1.226 25 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 26 Q N 1.946 121.783 119.800 0.062 0.000 2.372 26 Q HA 0.412 4.748 4.340 -0.006 0.000 0.273 26 Q C -1.254 174.821 176.000 0.125 0.000 1.078 26 Q CA -0.779 55.072 55.803 0.079 0.000 0.806 26 Q CB 2.669 31.467 28.738 0.100 0.000 1.332 26 Q HN 0.552 nan 8.270 nan 0.000 0.435 27 E N 2.923 123.158 120.200 0.058 0.000 2.156 27 E HA 0.244 4.591 4.350 -0.006 0.000 0.279 27 E C -1.302 175.229 176.600 -0.115 0.000 0.965 27 E CA -0.266 56.123 56.400 -0.018 0.000 0.789 27 E CB 0.937 30.635 29.700 -0.004 0.000 1.098 27 E HN 0.574 nan 8.360 nan 0.000 0.397 28 N N 4.108 122.611 118.700 -0.328 0.000 2.626 28 N HA 0.146 4.882 4.740 -0.006 0.000 0.249 28 N C 0.104 175.363 175.510 -0.419 0.000 1.021 28 N CA -0.280 52.504 53.050 -0.443 0.000 0.886 28 N CB 0.516 38.548 38.487 -0.758 0.000 1.149 28 N HN 0.346 nan 8.380 nan 0.000 0.517 29 K N 0.351 120.653 120.400 -0.164 0.000 2.504 29 K HA -0.049 4.267 4.320 -0.006 0.000 0.195 29 K C 1.704 178.322 176.600 0.030 0.000 1.036 29 K CA 0.532 56.789 56.287 -0.050 0.000 0.984 29 K CB 0.183 32.672 32.500 -0.018 0.000 0.788 29 K HN 0.536 nan 8.250 nan 0.000 0.488 30 S N -0.234 115.476 115.700 0.017 0.000 2.469 30 S HA -0.139 4.327 4.470 -0.006 0.000 0.238 30 S C 1.183 175.948 174.600 0.275 0.000 0.998 30 S CA 0.301 58.571 58.200 0.116 0.000 0.957 30 S CB -0.306 62.962 63.200 0.113 0.000 0.764 30 S HN 0.352 nan 8.310 nan 0.000 0.514 31 W N 2.579 123.949 121.300 0.118 0.000 2.699 31 W HA 0.273 4.936 4.660 0.005 0.000 0.249 31 W C 1.490 178.180 176.519 0.285 0.000 1.280 31 W CA -0.628 56.856 57.345 0.231 0.000 1.345 31 W CB -1.319 28.326 29.460 0.307 0.000 1.128 31 W HN 0.352 nan 8.180 nan 0.000 0.642 32 N N 0.403 119.343 118.700 0.400 0.000 2.453 32 N HA -0.085 4.651 4.740 -0.006 0.000 0.183 32 N C 1.858 177.513 175.510 0.242 0.000 1.041 32 N CA 1.392 54.639 53.050 0.327 0.000 0.900 32 N CB -0.618 37.968 38.487 0.165 0.000 0.961 32 N HN 0.077 nan 8.380 nan 0.000 0.443 33 A N 1.122 124.000 122.820 0.097 0.000 1.902 33 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 33 A C 1.774 179.349 177.584 -0.016 0.000 1.181 33 A CA 1.232 53.247 52.037 -0.037 0.000 0.623 33 A CB -0.654 18.231 19.000 -0.192 0.000 0.818 33 A HN 0.319 nan 8.150 nan 0.000 0.443 34 H N -1.659 117.510 119.070 0.166 0.000 2.389 34 H HA -0.055 4.501 4.556 0.000 0.000 0.299 34 H C 1.981 177.377 175.328 0.114 0.000 1.081 34 H CA 1.396 57.507 56.048 0.105 0.000 1.345 34 H CB -0.614 29.109 29.762 -0.065 0.000 1.393 34 H HN 0.577 nan 8.280 nan 0.000 0.520 35 F N 1.390 121.483 119.950 0.237 0.000 2.026 35 F HA -0.217 4.310 4.527 0.001 0.000 0.296 35 F C 2.821 178.709 175.800 0.147 0.000 1.133 35 F CA 1.740 59.842 58.000 0.169 0.000 1.188 35 F CB -0.811 38.268 39.000 0.132 0.000 0.968 35 F HN 0.045 nan 8.300 nan 0.000 0.476 36 T N -0.597 114.134 114.554 0.294 0.000 2.699 36 T HA -0.209 4.137 4.350 -0.006 0.000 0.268 36 T C 1.842 176.594 174.700 0.088 0.000 1.036 36 T CA 1.510 63.703 62.100 0.156 0.000 1.147 36 T CB -0.286 68.645 68.868 0.106 0.000 0.862 36 T HN 0.133 nan 8.240 nan 0.000 0.446 37 E N 0.937 121.177 120.200 0.067 0.000 2.118 37 E HA -0.114 4.232 4.350 -0.006 0.000 0.195 37 E C 1.461 177.916 176.600 -0.241 0.000 0.992 37 E CA 1.027 57.381 56.400 -0.076 0.000 0.804 37 E CB -0.236 29.412 29.700 -0.087 0.000 0.741 37 E HN 0.671 nan 8.360 nan 0.000 0.458 38 H N 0.295 119.371 119.070 0.010 0.000 2.537 38 H HA 0.175 4.726 4.556 -0.009 0.000 0.295 38 H C 0.007 175.343 175.328 0.014 0.000 1.054 38 H CA 0.030 56.069 56.048 -0.014 0.000 1.156 38 H CB 0.173 29.894 29.762 -0.068 0.000 1.468 38 H HN 0.030 nan 8.280 nan 0.000 0.551 39 K N 0.607 121.060 120.400 0.088 0.000 3.096 39 K HA -0.132 4.184 4.320 -0.006 0.000 0.266 39 K C -0.520 176.144 176.600 0.106 0.000 1.043 39 K CA 0.431 56.761 56.287 0.073 0.000 0.758 39 K CB -1.139 31.383 32.500 0.037 0.000 1.260 39 K HN 0.162 nan 8.250 nan 0.000 0.481 40 S N -0.390 115.412 115.700 0.170 0.000 2.651 40 S HA 0.551 5.017 4.470 -0.006 0.000 0.279 40 S C -1.370 173.392 174.600 0.271 0.000 1.148 40 S CA -0.975 57.356 58.200 0.219 0.000 0.837 40 S CB 2.558 65.911 63.200 0.255 0.000 1.138 40 S HN 0.303 nan 8.310 nan 0.000 0.478 41 Q N -0.155 119.772 119.800 0.212 0.000 2.289 41 Q HA 0.643 4.979 4.340 -0.006 0.000 0.270 41 Q C -0.657 175.267 176.000 -0.125 0.000 1.038 41 Q CA -0.488 55.321 55.803 0.010 0.000 0.812 41 Q CB 1.688 30.423 28.738 -0.005 0.000 1.300 41 Q HN 0.993 nan 8.270 nan 0.000 0.427 42 G N 0.702 109.106 108.800 -0.660 0.000 2.341 42 G HA2 0.411 4.367 3.960 -0.006 0.000 0.299 42 G HA3 0.411 4.367 3.960 -0.006 0.000 0.299 42 G C -2.133 172.325 174.900 -0.737 0.000 1.274 42 G CA -0.036 44.749 45.100 -0.525 0.000 0.853 42 G HN 0.642 nan 8.290 nan 0.000 0.493 43 V N -0.233 119.571 119.914 -0.183 0.000 2.656 43 V HA 0.798 4.914 4.120 -0.006 0.000 0.307 43 V C -0.679 175.661 176.094 0.409 0.000 1.051 43 V CA -0.418 61.921 62.300 0.066 0.000 0.893 43 V CB 1.511 33.399 31.823 0.108 0.000 0.999 43 V HN 1.753 nan 8.190 nan 0.000 0.426 44 V N 7.070 127.334 119.914 0.582 0.000 2.628 44 V HA 0.864 4.981 4.120 -0.006 0.000 0.306 44 V C -1.222 175.276 176.094 0.674 0.000 1.045 44 V CA -0.169 62.474 62.300 0.573 0.000 0.905 44 V CB 2.024 34.079 31.823 0.387 0.000 0.997 44 V HN 0.760 nan 8.190 nan 0.000 0.436 45 V N 6.821 127.111 119.914 0.625 0.000 2.531 45 V HA 0.594 4.710 4.120 -0.006 0.000 0.301 45 V C -0.773 175.761 176.094 0.734 0.000 1.034 45 V CA -0.610 62.114 62.300 0.707 0.000 0.865 45 V CB 1.415 33.604 31.823 0.610 0.000 0.995 45 V HN 0.768 nan 8.190 nan 0.000 0.424 46 L N 4.273 125.995 121.223 0.832 0.000 2.346 46 L HA 0.572 4.909 4.340 -0.006 0.000 0.276 46 L C -0.798 176.547 176.870 0.793 0.000 1.006 46 L CA -0.511 54.829 54.840 0.833 0.000 0.817 46 L CB 1.796 44.387 42.059 0.886 0.000 1.272 46 L HN 0.803 nan 8.230 nan 0.000 0.421 47 W N 5.114 126.712 121.300 0.498 0.000 2.475 47 W HA 0.266 4.921 4.660 -0.008 0.000 0.320 47 W C -0.452 176.037 176.519 -0.051 0.000 1.022 47 W CA -0.685 56.758 57.345 0.164 0.000 1.240 47 W CB 1.699 31.232 29.460 0.121 0.000 1.328 47 W HN 0.537 nan 8.180 nan 0.000 0.439 48 N N 4.255 122.376 118.700 -0.965 0.000 2.402 48 N HA -0.052 4.684 4.740 -0.006 0.000 0.252 48 N C 0.771 175.701 175.510 -0.967 0.000 1.118 48 N CA 0.562 52.747 53.050 -1.442 0.000 0.945 48 N CB 1.235 38.779 38.487 -1.571 0.000 1.147 48 N HN 0.526 nan 8.380 nan 0.000 0.495 49 E N 3.819 123.699 120.200 -0.534 0.000 2.072 49 E HA -0.095 4.251 4.350 -0.006 0.000 0.191 49 E C 0.838 177.334 176.600 -0.175 0.000 0.985 49 E CA 1.364 57.689 56.400 -0.126 0.000 0.801 49 E CB 0.088 29.857 29.700 0.115 0.000 0.750 49 E HN 0.552 nan 8.360 nan 0.000 0.452 50 N N 0.388 118.943 118.700 -0.241 0.000 2.043 50 N HA -0.168 4.569 4.740 -0.006 0.000 0.193 50 N C 1.491 176.883 175.510 -0.196 0.000 1.037 50 N CA 1.421 54.370 53.050 -0.168 0.000 0.851 50 N CB -0.348 38.056 38.487 -0.137 0.000 1.027 50 N HN 0.011 nan 8.380 nan 0.000 0.422 51 K N 1.187 121.409 120.400 -0.297 0.000 2.487 51 K HA 0.079 4.395 4.320 -0.006 0.000 0.192 51 K C -0.352 176.022 176.600 -0.377 0.000 1.027 51 K CA 0.135 56.254 56.287 -0.280 0.000 1.054 51 K CB -0.003 32.352 32.500 -0.241 0.000 0.824 51 K HN 0.030 nan 8.250 nan 0.000 0.510 52 Q N 0.271 119.775 119.800 -0.494 0.000 2.451 52 Q HA -0.256 4.080 4.340 -0.006 0.000 0.305 52 Q C -1.073 174.263 176.000 -1.107 0.000 1.345 52 Q CA 1.028 56.473 55.803 -0.596 0.000 0.854 52 Q CB -1.979 26.700 28.738 -0.098 0.000 1.162 52 Q HN 0.544 nan 8.270 nan 0.000 0.440 53 Q N -1.078 117.837 119.800 -1.476 0.000 2.356 53 Q HA 0.702 5.038 4.340 -0.006 0.000 0.270 53 Q C 0.100 175.080 176.000 -1.699 0.000 1.058 53 Q CA -0.162 54.820 55.803 -1.369 0.000 0.802 53 Q CB 2.143 30.395 28.738 -0.810 0.000 1.303 53 Q HN 0.326 nan 8.270 nan 0.000 0.444 54 G N 1.410 109.155 108.800 -1.759 0.000 2.420 54 G HA2 0.752 4.709 3.960 -0.006 0.000 0.331 54 G HA3 0.752 4.709 3.960 -0.006 0.000 0.331 54 G C -1.331 172.984 174.900 -0.976 0.000 1.168 54 G CA -0.280 43.919 45.100 -1.501 0.000 0.936 54 G HN 0.409 nan 8.290 nan 0.000 0.479 55 F N -0.192 119.876 119.950 0.196 0.000 2.569 55 F HA 0.703 5.228 4.527 -0.003 0.000 0.312 55 F C 0.247 176.313 175.800 0.444 0.000 1.109 55 F CA -0.802 57.387 58.000 0.314 0.000 0.919 55 F CB 2.991 42.194 39.000 0.338 0.000 1.211 55 F HN 0.556 nan 8.300 nan 0.000 0.446 56 T N 0.716 115.465 114.554 0.325 0.000 2.868 56 T HA 0.229 4.575 4.350 -0.006 0.000 0.306 56 T C 0.227 174.846 174.700 -0.135 0.000 1.224 56 T CA -0.716 61.537 62.100 0.254 0.000 1.012 56 T CB 1.148 70.254 68.868 0.397 0.000 1.221 56 T HN 0.704 nan 8.240 nan 0.000 0.499 57 N N 2.520 121.253 118.700 0.056 0.000 2.446 57 N HA 0.030 4.766 4.740 -0.006 0.000 0.179 57 N C 0.308 175.834 175.510 0.027 0.000 1.054 57 N CA 0.258 53.315 53.050 0.012 0.000 0.905 57 N CB -0.080 38.587 38.487 0.300 0.000 0.973 57 N HN 0.666 nan 8.380 nan 0.000 0.448 58 N N -0.024 118.715 118.700 0.065 0.000 2.653 58 N HA 0.211 4.947 4.740 -0.006 0.000 0.261 58 N C 0.276 175.807 175.510 0.035 0.000 1.216 58 N CA -0.284 52.783 53.050 0.028 0.000 0.784 58 N CB 0.966 39.455 38.487 0.002 0.000 1.327 58 N HN -0.132 nan 8.380 nan 0.000 0.539 59 L N 2.096 123.326 121.223 0.012 0.000 2.079 59 L HA -0.182 4.154 4.340 -0.006 0.000 0.210 59 L C 2.517 179.361 176.870 -0.044 0.000 1.081 59 L CA 1.325 56.151 54.840 -0.023 0.000 0.752 59 L CB -0.219 41.820 42.059 -0.034 0.000 0.896 59 L HN 0.597 nan 8.230 nan 0.000 0.433 60 K N 0.437 120.820 120.400 -0.029 0.000 1.985 60 K HA -0.232 4.084 4.320 -0.006 0.000 0.210 60 K C 2.350 178.940 176.600 -0.017 0.000 1.047 60 K CA 1.482 57.750 56.287 -0.033 0.000 0.932 60 K CB -0.078 32.407 32.500 -0.026 0.000 0.716 60 K HN 0.044 nan 8.250 nan 0.000 0.439 61 R N 0.109 120.616 120.500 0.012 0.000 2.127 61 R HA -0.116 4.220 4.340 -0.006 0.000 0.238 61 R C 2.080 178.441 176.300 0.102 0.000 1.134 61 R CA 1.291 57.427 56.100 0.060 0.000 0.975 61 R CB -0.305 30.035 30.300 0.068 0.000 0.865 61 R HN 0.331 nan 8.270 nan 0.000 0.447 62 A N 0.519 123.388 122.820 0.081 0.000 1.986 62 A HA -0.213 4.103 4.320 -0.006 0.000 0.220 62 A C 1.476 179.093 177.584 0.055 0.000 1.171 62 A CA 2.014 54.110 52.037 0.098 0.000 0.640 62 A CB -0.491 18.533 19.000 0.039 0.000 0.811 62 A HN 0.573 nan 8.150 nan 0.000 0.451 63 N N -1.061 117.633 118.700 -0.009 0.000 2.254 63 N HA 0.086 4.822 4.740 -0.006 0.000 0.190 63 N C -0.196 175.286 175.510 -0.047 0.000 1.107 63 N CA -0.170 52.855 53.050 -0.042 0.000 0.869 63 N CB 0.242 38.672 38.487 -0.095 0.000 0.983 63 N HN 0.545 nan 8.380 nan 0.000 0.487 64 Q N 1.272 121.035 119.800 -0.062 0.000 2.271 64 Q HA 0.303 4.639 4.340 -0.006 0.000 0.273 64 Q C -0.526 175.281 176.000 -0.320 0.000 1.051 64 Q CA -0.235 55.428 55.803 -0.233 0.000 0.901 64 Q CB 0.997 29.545 28.738 -0.318 0.000 1.174 64 Q HN 0.207 nan 8.270 nan 0.000 0.385 65 A N 3.845 126.481 122.820 -0.305 0.000 2.301 65 A HA 0.640 4.956 4.320 -0.006 0.000 0.298 65 A C -0.957 176.500 177.584 -0.211 0.000 1.185 65 A CA -0.284 51.692 52.037 -0.102 0.000 0.830 65 A CB 0.250 19.242 19.000 -0.014 0.000 1.112 65 A HN 0.631 nan 8.150 nan 0.000 0.508 66 F N 0.423 120.538 119.950 0.275 0.000 2.654 66 F HA 0.516 5.040 4.527 -0.004 0.000 0.334 66 F C 0.159 176.191 175.800 0.386 0.000 1.078 66 F CA -0.899 57.253 58.000 0.253 0.000 0.986 66 F CB 1.194 40.268 39.000 0.123 0.000 1.362 66 F HN 0.350 nan 8.300 nan 0.000 0.498 67 L N 3.613 125.164 121.223 0.548 0.000 2.499 67 L HA 0.080 4.416 4.340 -0.006 0.000 0.273 67 L C -1.328 175.898 176.870 0.594 0.000 1.195 67 L CA -1.011 54.090 54.840 0.436 0.000 0.882 67 L CB 0.410 42.642 42.059 0.287 0.000 1.133 67 L HN 0.389 nan 8.230 nan 0.000 0.483 68 P HA -0.143 nan 4.420 nan 0.000 0.223 68 P C 0.864 178.342 177.300 0.296 0.000 1.151 68 P CA 1.209 64.410 63.100 0.168 0.000 0.787 68 P CB 0.208 32.044 31.700 0.226 0.000 0.788 69 A N 0.510 123.555 122.820 0.375 0.000 5.568 69 A HA -0.299 4.017 4.320 -0.006 0.000 0.322 69 A C 1.905 179.723 177.584 0.390 0.000 1.802 69 A CA 2.324 54.596 52.037 0.392 0.000 0.727 69 A CB -2.368 16.836 19.000 0.340 0.000 1.362 69 A HN 0.250 nan 8.150 nan 0.000 0.396 70 S N 0.288 116.158 115.700 0.283 0.000 2.547 70 S HA -0.004 4.462 4.470 -0.006 0.000 0.235 70 S C 1.865 176.471 174.600 0.011 0.000 0.980 70 S CA 1.864 60.136 58.200 0.119 0.000 0.941 70 S CB -0.777 62.485 63.200 0.102 0.000 0.763 70 S HN 1.614 nan 8.310 nan 0.000 0.532 71 T N -0.160 114.430 114.554 0.060 0.000 2.929 71 T HA -0.047 4.299 4.350 -0.006 0.000 0.271 71 T C 0.677 175.328 174.700 -0.082 0.000 1.085 71 T CA 0.320 62.385 62.100 -0.057 0.000 1.125 71 T CB -0.629 68.100 68.868 -0.232 0.000 0.874 71 T HN 0.219 nan 8.240 nan 0.000 0.494 75 P HA -0.159 nan 4.420 nan 0.000 0.216 75 P C 1.016 178.080 177.300 -0.394 0.000 1.150 75 P CA 1.952 64.795 63.100 -0.427 0.000 0.837 75 P CB -0.268 30.796 31.700 -1.060 0.000 0.786 76 N N -0.517 117.759 118.700 -0.706 0.000 2.069 76 N HA -0.121 4.616 4.740 -0.006 0.000 0.191 76 N C 1.889 177.371 175.510 -0.047 0.000 1.031 76 N CA 1.279 54.125 53.050 -0.341 0.000 0.852 76 N CB -0.072 38.235 38.487 -0.300 0.000 1.018 76 N HN -0.017 nan 8.380 nan 0.000 0.423 77 S N 0.789 116.515 115.700 0.044 0.000 2.359 77 S HA -0.127 4.340 4.470 -0.006 0.000 0.224 77 S C 1.944 176.523 174.600 -0.035 0.000 1.035 77 S CA 0.947 59.177 58.200 0.051 0.000 1.018 77 S CB -0.318 62.945 63.200 0.105 0.000 0.876 77 S HN 0.273 nan 8.310 nan 0.000 0.448 78 L N 0.729 121.947 121.223 -0.008 0.000 2.046 78 L HA -0.077 4.259 4.340 -0.006 0.000 0.208 78 L C 2.205 179.119 176.870 0.072 0.000 1.077 78 L CA 1.123 55.986 54.840 0.038 0.000 0.747 78 L CB -0.523 41.573 42.059 0.061 0.000 0.896 78 L HN 0.294 nan 8.230 nan 0.000 0.432 79 I N -0.412 120.204 120.570 0.078 0.000 2.233 79 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 79 I C 2.806 178.895 176.117 -0.045 0.000 1.093 79 I CA 1.011 62.337 61.300 0.043 0.000 1.380 79 I CB -0.478 37.539 38.000 0.029 0.000 1.067 79 I HN 0.175 nan 8.210 nan 0.000 0.413 80 A N 1.046 123.789 122.820 -0.128 0.000 1.908 80 A HA -0.185 4.131 4.320 -0.006 0.000 0.218 80 A C 2.315 179.765 177.584 -0.224 0.000 1.181 80 A CA 1.542 53.417 52.037 -0.270 0.000 0.627 80 A CB -0.876 17.751 19.000 -0.622 0.000 0.818 80 A HN 0.360 nan 8.150 nan 0.000 0.445 81 L N -0.962 120.159 121.223 -0.170 0.000 2.005 81 L HA -0.198 4.139 4.340 -0.006 0.000 0.207 81 L C 2.439 179.275 176.870 -0.056 0.000 1.072 81 L CA 1.843 56.619 54.840 -0.106 0.000 0.744 81 L CB -0.521 41.496 42.059 -0.070 0.000 0.895 81 L HN 0.398 nan 8.230 nan 0.000 0.433 82 D N -0.006 120.378 120.400 -0.026 0.000 2.123 82 D HA -0.175 4.461 4.640 -0.006 0.000 0.196 82 D C 2.076 178.370 176.300 -0.011 0.000 0.992 82 D CA 1.196 55.196 54.000 0.001 0.000 0.833 82 D CB 0.008 40.831 40.800 0.040 0.000 0.954 82 D HN 0.199 nan 8.370 nan 0.000 0.455 83 L N -1.285 119.922 121.223 -0.027 0.000 2.599 83 L HA 0.239 4.575 4.340 -0.006 0.000 0.230 83 L C 1.636 178.485 176.870 -0.035 0.000 1.141 83 L CA 0.446 55.269 54.840 -0.028 0.000 0.877 83 L CB -0.184 41.858 42.059 -0.029 0.000 1.009 83 L HN 0.266 nan 8.230 nan 0.000 0.447 84 G N 0.334 109.105 108.800 -0.049 0.000 2.143 84 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.249 84 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.249 84 G C 0.910 175.780 174.900 -0.051 0.000 0.981 84 G CA 0.573 45.648 45.100 -0.041 0.000 0.665 84 G HN 0.300 nan 8.290 nan 0.000 0.528 85 V N -1.860 117.997 119.914 -0.096 0.000 2.667 85 V HA 0.384 4.501 4.120 -0.006 0.000 0.252 85 V C 1.072 177.079 176.094 -0.145 0.000 1.065 85 V CA 1.596 63.829 62.300 -0.112 0.000 1.083 85 V CB 0.173 31.911 31.823 -0.141 0.000 0.692 85 V HN 0.637 nan 8.190 nan 0.000 0.468 86 V N 1.642 121.431 119.914 -0.208 0.000 2.407 86 V HA 0.330 4.446 4.120 -0.006 0.000 0.291 86 V C 1.050 177.121 176.094 -0.038 0.000 1.018 86 V CA -0.188 62.046 62.300 -0.111 0.000 0.842 86 V CB 1.220 32.863 31.823 -0.300 0.000 0.996 86 V HN 0.504 nan 8.190 nan 0.000 0.426 87 K N 3.523 123.935 120.400 0.020 0.000 2.001 87 K HA -0.068 4.249 4.320 -0.006 0.000 0.208 87 K C 0.357 176.959 176.600 0.004 0.000 1.048 87 K CA 2.127 58.420 56.287 0.010 0.000 0.932 87 K CB 0.292 32.804 32.500 0.020 0.000 0.715 87 K HN 0.944 nan 8.250 nan 0.000 0.437 88 D N -2.184 118.221 120.400 0.009 0.000 2.779 88 D HA -0.090 4.547 4.640 -0.006 0.000 0.331 88 D C -0.057 176.217 176.300 -0.042 0.000 1.331 88 D CA -0.583 53.406 54.000 -0.018 0.000 0.866 88 D CB 0.144 40.943 40.800 -0.002 0.000 1.409 88 D HN 0.119 nan 8.370 nan 0.000 0.486 89 E N -0.476 119.631 120.200 -0.154 0.000 2.516 89 E HA -0.139 4.207 4.350 -0.006 0.000 0.199 89 E C 0.160 176.595 176.600 -0.275 0.000 1.069 89 E CA 0.852 57.139 56.400 -0.188 0.000 0.876 89 E CB -0.390 29.161 29.700 -0.248 0.000 0.843 89 E HN 0.512 nan 8.360 nan 0.000 0.530 90 H N 0.353 119.416 119.070 -0.011 0.000 2.654 90 H HA 0.127 4.679 4.556 -0.007 0.000 0.264 90 H C 0.591 175.839 175.328 -0.134 0.000 0.954 90 H CA -0.096 55.923 56.048 -0.048 0.000 1.199 90 H CB 0.256 29.998 29.762 -0.033 0.000 1.446 90 H HN 0.267 nan 8.280 nan 0.000 0.516 91 Q N 2.223 121.963 119.800 -0.100 0.000 2.286 91 Q HA 0.093 4.430 4.340 -0.006 0.000 0.290 91 Q C -0.269 175.327 176.000 -0.674 0.000 1.049 91 Q CA -0.037 55.586 55.803 -0.300 0.000 0.923 91 Q CB 0.800 29.381 28.738 -0.260 0.000 1.183 91 Q HN 0.095 nan 8.270 nan 0.000 0.383 92 V N 6.160 125.778 119.914 -0.494 0.000 2.465 92 V HA 0.423 4.539 4.120 -0.006 0.000 0.279 92 V C -1.217 174.584 176.094 -0.489 0.000 1.045 92 V CA -0.394 61.643 62.300 -0.439 0.000 0.938 92 V CB 0.486 32.221 31.823 -0.147 0.000 0.986 92 V HN 0.726 nan 8.190 nan 0.000 0.467 93 F N 6.342 126.368 119.950 0.127 0.000 2.325 93 F HA 0.525 5.048 4.527 -0.007 0.000 0.369 93 F C 0.693 176.569 175.800 0.127 0.000 1.095 93 F CA -0.771 57.304 58.000 0.124 0.000 1.082 93 F CB 1.039 40.111 39.000 0.120 0.000 1.289 93 F HN 0.332 nan 8.300 nan 0.000 0.462 94 K N 1.641 122.183 120.400 0.237 0.000 2.258 94 K HA -0.003 4.313 4.320 -0.006 0.000 0.264 94 K C -0.339 176.430 176.600 0.281 0.000 1.007 94 K CA -0.598 55.812 56.287 0.205 0.000 0.941 94 K CB 0.947 33.531 32.500 0.141 0.000 0.966 94 K HN 0.607 nan 8.250 nan 0.000 0.480 95 W N 4.349 125.696 121.300 0.079 0.000 2.223 95 W HA -0.055 4.602 4.660 -0.004 0.000 0.334 95 W C 0.818 177.381 176.519 0.073 0.000 1.334 95 W CA -0.292 57.106 57.345 0.087 0.000 1.246 95 W CB 0.288 29.791 29.460 0.072 0.000 1.184 95 W HN 0.681 nan 8.180 nan 0.000 0.563 96 D N 2.856 123.165 120.400 -0.152 0.000 2.378 96 D HA -0.010 4.626 4.640 -0.006 0.000 0.227 96 D C 1.654 177.560 176.300 -0.656 0.000 1.012 96 D CA 0.893 54.713 54.000 -0.301 0.000 0.905 96 D CB -0.536 40.186 40.800 -0.131 0.000 0.895 96 D HN 0.814 nan 8.370 nan 0.000 0.532 97 G N -0.238 107.623 108.800 -1.565 0.000 2.179 97 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.260 97 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.260 97 G C -0.017 174.191 174.900 -1.155 0.000 0.977 97 G CA 0.172 44.223 45.100 -1.749 0.000 0.641 97 G HN 0.505 nan 8.290 nan 0.000 0.533 98 Q N 1.278 120.666 119.800 -0.687 0.000 2.322 98 Q HA 0.437 4.773 4.340 -0.006 0.000 0.256 98 Q C -0.221 176.013 176.000 0.389 0.000 0.960 98 Q CA -0.157 55.601 55.803 -0.074 0.000 0.934 98 Q CB 1.101 29.843 28.738 0.006 0.000 1.200 98 Q HN 0.227 nan 8.270 nan 0.000 0.435 99 T N 4.038 118.844 114.554 0.420 0.000 2.834 99 T HA 0.204 4.550 4.350 -0.006 0.000 0.298 99 T C 0.194 175.056 174.700 0.269 0.000 0.966 99 T CA 0.108 62.479 62.100 0.451 0.000 1.141 99 T CB 0.396 69.456 68.868 0.319 0.000 0.905 99 T HN 0.343 nan 8.240 nan 0.000 0.535 100 R N 1.594 122.242 120.500 0.247 0.000 2.919 100 R HA 0.311 4.647 4.340 -0.006 0.000 0.260 100 R C 1.029 177.323 176.300 -0.009 0.000 1.067 100 R CA -0.933 55.250 56.100 0.137 0.000 1.003 100 R CB 0.896 31.341 30.300 0.242 0.000 1.192 100 R HN 0.652 nan 8.270 nan 0.000 0.488 101 D N 0.426 120.771 120.400 -0.091 0.000 2.200 101 D HA -0.222 4.415 4.640 -0.006 0.000 0.192 101 D C 0.289 176.444 176.300 -0.243 0.000 1.008 101 D CA 1.478 55.381 54.000 -0.162 0.000 0.872 101 D CB -0.224 40.452 40.800 -0.206 0.000 0.923 101 D HN 0.301 nan 8.370 nan 0.000 0.447 102 I N 0.543 120.854 120.570 -0.433 0.000 2.337 102 I HA 0.323 4.489 4.170 -0.006 0.000 0.285 102 I C 1.219 177.146 176.117 -0.317 0.000 1.041 102 I CA -0.691 60.303 61.300 -0.511 0.000 1.199 102 I CB 1.531 38.875 38.000 -1.093 0.000 1.370 102 I HN 0.035 nan 8.210 nan 0.000 0.470 103 A N 4.203 126.911 122.820 -0.187 0.000 1.948 103 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 103 A C 2.221 179.724 177.584 -0.134 0.000 1.177 103 A CA 2.327 54.279 52.037 -0.141 0.000 0.636 103 A CB -0.610 18.319 19.000 -0.119 0.000 0.815 103 A HN 0.676 nan 8.150 nan 0.000 0.449 104 T N -1.595 112.887 114.554 -0.120 0.000 2.822 104 T HA -0.177 4.169 4.350 -0.006 0.000 0.270 104 T C 1.238 176.055 174.700 0.196 0.000 1.064 104 T CA 1.523 63.559 62.100 -0.107 0.000 1.131 104 T CB -0.390 68.367 68.868 -0.184 0.000 0.858 104 T HN 0.735 nan 8.240 nan 0.000 0.483 105 W N 1.786 123.071 121.300 -0.025 0.000 2.905 105 W HA 0.227 4.882 4.660 -0.009 0.000 0.251 105 W C 0.958 177.425 176.519 -0.086 0.000 1.305 105 W CA -0.561 56.822 57.345 0.064 0.000 1.465 105 W CB -1.106 28.404 29.460 0.084 0.000 1.122 105 W HN 0.314 nan 8.180 nan 0.000 0.659 106 N N 1.233 119.839 118.700 -0.157 0.000 3.091 106 N HA 0.168 4.904 4.740 -0.006 0.000 0.301 106 N C 0.060 174.746 175.510 -1.374 0.000 1.325 106 N CA -0.140 52.337 53.050 -0.956 0.000 1.143 106 N CB -0.056 38.032 38.487 -0.664 0.000 1.450 106 N HN 0.096 nan 8.380 nan 0.000 0.542 107 R N -1.817 118.188 120.500 -0.825 0.000 2.728 107 R HA 0.336 4.673 4.340 -0.006 0.000 0.274 107 R C -1.966 174.214 176.300 -0.200 0.000 1.030 107 R CA -0.953 54.871 56.100 -0.459 0.000 0.876 107 R CB 0.641 30.693 30.300 -0.413 0.000 1.259 107 R HN -0.195 nan 8.270 nan 0.000 0.468 108 D N 0.994 121.308 120.400 -0.144 0.000 2.372 108 D HA 0.316 4.953 4.640 -0.006 0.000 0.243 108 D C -0.425 175.695 176.300 -0.301 0.000 1.121 108 D CA 0.460 54.426 54.000 -0.058 0.000 0.898 108 D CB 0.470 41.272 40.800 0.004 0.000 1.202 108 D HN 0.321 nan 8.370 nan 0.000 0.428 109 H N 0.319 119.482 119.070 0.155 0.000 2.895 109 H HA 0.302 4.854 4.556 -0.007 0.000 0.373 109 H C -0.048 175.385 175.328 0.175 0.000 1.174 109 H CA -0.671 55.489 56.048 0.187 0.000 1.144 109 H CB 1.815 31.718 29.762 0.234 0.000 1.793 109 H HN 0.480 nan 8.280 nan 0.000 0.551 110 N N 0.885 119.760 118.700 0.292 0.000 2.563 110 N HA 0.093 4.829 4.740 -0.006 0.000 0.288 110 N C 0.861 176.619 175.510 0.414 0.000 1.246 110 N CA -0.696 52.468 53.050 0.191 0.000 0.946 110 N CB 1.916 40.448 38.487 0.075 0.000 1.213 110 N HN 0.275 nan 8.380 nan 0.000 0.578 111 L N 0.226 121.702 121.223 0.421 0.000 2.081 111 L HA -0.171 4.165 4.340 -0.006 0.000 0.212 111 L C 2.052 179.070 176.870 0.248 0.000 1.080 111 L CA 1.514 56.576 54.840 0.369 0.000 0.754 111 L CB -0.390 41.823 42.059 0.257 0.000 0.893 111 L HN 0.615 nan 8.230 nan 0.000 0.433 112 I N -0.801 119.875 120.570 0.177 0.000 2.252 112 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 112 I C 2.515 178.723 176.117 0.152 0.000 1.102 112 I CA 1.863 63.238 61.300 0.126 0.000 1.385 112 I CB -2.045 36.007 38.000 0.088 0.000 1.064 112 I HN 0.480 nan 8.210 nan 0.000 0.414 113 T N -0.573 114.131 114.554 0.250 0.000 2.942 113 T HA 0.085 4.431 4.350 -0.006 0.000 0.265 113 T C 2.052 176.909 174.700 0.262 0.000 1.062 113 T CA 0.899 63.217 62.100 0.364 0.000 1.139 113 T CB -0.382 68.859 68.868 0.622 0.000 0.883 113 T HN 0.240 nan 8.240 nan 0.000 0.468 114 A N 1.184 124.125 122.820 0.201 0.000 1.930 114 A HA 0.165 4.481 4.320 -0.006 0.000 0.217 114 A C 2.385 180.037 177.584 0.112 0.000 1.175 114 A CA 1.647 53.724 52.037 0.067 0.000 0.627 114 A CB -0.734 18.402 19.000 0.226 0.000 0.815 114 A HN 0.530 nan 8.150 nan 0.000 0.443 115 M N -0.527 119.162 119.600 0.150 0.000 2.098 115 M HA -0.059 4.417 4.480 -0.006 0.000 0.262 115 M C 2.127 178.410 176.300 -0.027 0.000 1.072 115 M CA 2.171 57.492 55.300 0.034 0.000 1.133 115 M CB -0.204 32.426 32.600 0.051 0.000 1.344 115 M HN 0.391 nan 8.290 nan 0.000 0.414 116 K N -0.609 119.753 120.400 -0.064 0.000 2.077 116 K HA -0.252 4.064 4.320 -0.006 0.000 0.213 116 K C 0.924 177.325 176.600 -0.333 0.000 1.051 116 K CA 2.210 58.347 56.287 -0.250 0.000 0.929 116 K CB -0.304 31.952 32.500 -0.406 0.000 0.715 116 K HN 0.467 nan 8.250 nan 0.000 0.451 117 Y N 0.283 120.621 120.300 0.062 0.000 2.468 117 Y HA 0.267 4.814 4.550 -0.004 0.000 0.268 117 Y C 0.341 176.347 175.900 0.177 0.000 1.177 117 Y CA -0.032 58.143 58.100 0.125 0.000 1.265 117 Y CB 0.548 39.094 38.460 0.144 0.000 1.103 117 Y HN -0.061 nan 8.280 nan 0.000 0.522 118 S N 0.426 116.202 115.700 0.128 0.000 3.608 118 S HA -0.132 4.334 4.470 -0.006 0.000 0.382 118 S C -0.077 174.449 174.600 -0.123 0.000 0.945 118 S CA 0.269 58.500 58.200 0.052 0.000 1.256 118 S CB -1.477 61.841 63.200 0.197 0.000 0.913 118 S HN 0.167 nan 8.310 nan 0.000 0.518 119 V N 2.583 122.272 119.914 -0.374 0.000 2.287 119 V HA 0.062 4.178 4.120 -0.006 0.000 0.246 119 V C 1.680 177.321 176.094 -0.756 0.000 1.165 119 V CA 0.025 61.768 62.300 -0.929 0.000 1.088 119 V CB 0.641 32.056 31.823 -0.681 0.000 1.242 119 V HN 0.526 nan 8.190 nan 0.000 0.497 120 V N 6.748 126.024 119.914 -1.063 0.000 2.250 120 V HA -0.193 3.923 4.120 -0.006 0.000 0.250 120 V C 0.336 176.282 176.094 -0.247 0.000 1.060 120 V CA 2.679 64.708 62.300 -0.451 0.000 1.030 120 V CB -1.396 30.263 31.823 -0.272 0.000 0.643 120 V HN 0.717 nan 8.190 nan 0.000 0.445 121 P HA -0.109 nan 4.420 nan 0.000 0.218 121 P C 1.896 179.099 177.300 -0.161 0.000 1.148 121 P CA 1.332 64.365 63.100 -0.113 0.000 0.822 121 P CB -0.099 31.601 31.700 -0.001 0.000 0.784 122 V N -1.162 118.592 119.914 -0.267 0.000 2.295 122 V HA -0.236 3.881 4.120 -0.006 0.000 0.246 122 V C 2.472 177.975 176.094 -0.984 0.000 1.049 122 V CA 1.823 63.805 62.300 -0.529 0.000 1.024 122 V CB -1.441 30.100 31.823 -0.469 0.000 0.648 122 V HN -0.017 nan 8.190 nan 0.000 0.447 123 Y N 0.311 120.183 120.300 -0.713 0.000 2.314 123 Y HA -0.155 4.392 4.550 -0.006 0.000 0.293 123 Y C 2.666 178.484 175.900 -0.136 0.000 1.129 123 Y CA 1.241 58.989 58.100 -0.587 0.000 1.201 123 Y CB -0.338 37.931 38.460 -0.319 0.000 0.999 123 Y HN 0.309 nan 8.280 nan 0.000 0.541 124 Q N -0.276 119.619 119.800 0.157 0.000 2.135 124 Q HA -0.259 4.077 4.340 -0.006 0.000 0.204 124 Q C 1.998 178.070 176.000 0.120 0.000 0.981 124 Q CA 1.719 57.665 55.803 0.238 0.000 0.856 124 Q CB -0.140 28.660 28.738 0.103 0.000 0.902 124 Q HN 0.357 nan 8.270 nan 0.000 0.425 125 E N 0.521 120.699 120.200 -0.036 0.000 2.072 125 E HA -0.161 4.185 4.350 -0.006 0.000 0.191 125 E C 1.514 178.182 176.600 0.113 0.000 0.985 125 E CA 1.112 57.509 56.400 -0.005 0.000 0.801 125 E CB -0.147 29.508 29.700 -0.075 0.000 0.750 125 E HN 0.206 nan 8.360 nan 0.000 0.452 126 F N 0.839 120.715 119.950 -0.122 0.000 2.065 126 F HA -0.151 4.372 4.527 -0.007 0.000 0.298 126 F C 2.441 178.244 175.800 0.006 0.000 1.112 126 F CA 1.136 59.053 58.000 -0.137 0.000 1.212 126 F CB -1.632 37.199 39.000 -0.281 0.000 0.975 126 F HN 0.173 nan 8.300 nan 0.000 0.476 127 A N 0.096 123.100 122.820 0.307 0.000 1.933 127 A HA -0.190 4.126 4.320 -0.006 0.000 0.218 127 A C 2.401 180.141 177.584 0.259 0.000 1.175 127 A CA 1.445 53.685 52.037 0.339 0.000 0.628 127 A CB -0.657 18.663 19.000 0.534 0.000 0.814 127 A HN 0.314 nan 8.150 nan 0.000 0.444 128 R N -0.603 120.021 120.500 0.206 0.000 2.096 128 R HA -0.149 4.188 4.340 -0.006 0.000 0.235 128 R C 2.408 178.778 176.300 0.117 0.000 1.127 128 R CA 1.690 57.877 56.100 0.144 0.000 0.968 128 R CB -0.322 30.043 30.300 0.108 0.000 0.861 128 R HN 0.707 nan 8.270 nan 0.000 0.440 129 Q N 0.286 120.157 119.800 0.118 0.000 2.096 129 Q HA -0.055 4.281 4.340 -0.006 0.000 0.197 129 Q C 2.241 178.285 176.000 0.073 0.000 0.964 129 Q CA 0.998 56.852 55.803 0.086 0.000 0.838 129 Q CB -0.079 28.708 28.738 0.081 0.000 0.906 129 Q HN 0.297 nan 8.270 nan 0.000 0.444 130 I N 0.544 121.166 120.570 0.088 0.000 2.118 130 I HA -0.226 3.940 4.170 -0.006 0.000 0.241 130 I C 1.155 177.318 176.117 0.076 0.000 1.070 130 I CA 1.367 62.712 61.300 0.074 0.000 1.327 130 I CB -0.675 37.385 38.000 0.101 0.000 1.034 130 I HN 0.357 nan 8.210 nan 0.000 0.405 131 G N 0.111 108.976 108.800 0.107 0.000 2.712 131 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.686 131 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.686 131 G C 0.301 175.251 174.900 0.083 0.000 1.321 131 G CA 0.048 45.201 45.100 0.089 0.000 0.813 131 G HN 0.348 nan 8.290 nan 0.000 0.599 132 E N 0.308 120.545 120.200 0.061 0.000 2.049 132 E HA -0.182 4.165 4.350 -0.006 0.000 0.198 132 E C 2.926 179.522 176.600 -0.007 0.000 1.007 132 E CA 2.350 58.761 56.400 0.018 0.000 0.809 132 E CB -0.198 29.501 29.700 -0.002 0.000 0.749 132 E HN 1.015 nan 8.360 nan 0.000 0.450 133 A N 1.101 123.919 122.820 -0.003 0.000 1.858 133 A HA -0.187 4.130 4.320 -0.006 0.000 0.216 133 A C 2.123 179.697 177.584 -0.016 0.000 1.190 133 A CA 1.575 53.602 52.037 -0.016 0.000 0.617 133 A CB -0.472 18.521 19.000 -0.012 0.000 0.827 133 A HN 0.163 nan 8.150 nan 0.000 0.443 134 R N -1.793 118.706 120.500 -0.002 0.000 2.115 134 R HA -0.078 4.258 4.340 -0.006 0.000 0.230 134 R C 2.158 178.451 176.300 -0.012 0.000 1.111 134 R CA 1.513 57.607 56.100 -0.009 0.000 0.976 134 R CB -0.361 29.939 30.300 0.000 0.000 0.870 134 R HN 0.586 nan 8.270 nan 0.000 0.445 135 M N 0.375 119.988 119.600 0.022 0.000 2.099 135 M HA -0.116 4.360 4.480 -0.006 0.000 0.262 135 M C 2.301 178.599 176.300 -0.002 0.000 1.067 135 M CA 1.661 56.993 55.300 0.054 0.000 1.124 135 M CB -0.322 32.372 32.600 0.157 0.000 1.353 135 M HN -0.040 nan 8.290 nan 0.000 0.410 136 S N -0.120 115.557 115.700 -0.038 0.000 2.359 136 S HA -0.243 4.224 4.470 -0.006 0.000 0.224 136 S C 2.086 176.671 174.600 -0.024 0.000 1.035 136 S CA 2.009 60.180 58.200 -0.048 0.000 1.018 136 S CB -0.418 62.743 63.200 -0.064 0.000 0.876 136 S HN 0.582 nan 8.310 nan 0.000 0.448 137 K N -0.013 120.363 120.400 -0.039 0.000 2.002 137 K HA -0.081 4.235 4.320 -0.006 0.000 0.209 137 K C 2.352 178.909 176.600 -0.071 0.000 1.048 137 K CA 1.590 57.858 56.287 -0.033 0.000 0.930 137 K CB -0.242 32.232 32.500 -0.043 0.000 0.714 137 K HN 0.321 nan 8.250 nan 0.000 0.438 138 M N 0.899 120.395 119.600 -0.173 0.000 2.082 138 M HA -0.205 4.271 4.480 -0.006 0.000 0.258 138 M C 2.216 178.146 176.300 -0.617 0.000 1.069 138 M CA 1.612 56.643 55.300 -0.448 0.000 1.102 138 M CB -0.762 31.586 32.600 -0.421 0.000 1.336 138 M HN 0.248 nan 8.290 nan 0.000 0.404 139 L N -1.842 119.236 121.223 -0.242 0.000 2.141 139 L HA -0.223 4.114 4.340 -0.006 0.000 0.209 139 L C 2.681 179.610 176.870 0.099 0.000 1.094 139 L CA 1.010 55.839 54.840 -0.018 0.000 0.763 139 L CB -1.032 41.108 42.059 0.136 0.000 0.908 139 L HN 0.437 nan 8.230 nan 0.000 0.437 140 H N 0.620 119.685 119.070 -0.008 0.000 2.357 140 H HA -0.132 4.420 4.556 -0.006 0.000 0.301 140 H C 2.129 177.495 175.328 0.064 0.000 1.082 140 H CA 1.442 57.511 56.048 0.035 0.000 1.342 140 H CB 0.437 30.200 29.762 0.002 0.000 1.389 140 H HN 0.315 nan 8.280 nan 0.000 0.511 141 A N 0.813 123.631 122.820 -0.003 0.000 1.902 141 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 141 A C 2.327 180.060 177.584 0.248 0.000 1.181 141 A CA 1.186 53.253 52.037 0.050 0.000 0.623 141 A CB -1.331 17.669 19.000 0.000 0.000 0.818 141 A HN 0.505 nan 8.150 nan 0.000 0.443 142 F N -1.048 118.997 119.950 0.159 0.000 2.604 142 F HA -0.063 4.462 4.527 -0.005 0.000 0.298 142 F C 1.054 176.977 175.800 0.204 0.000 1.131 142 F CA 0.459 58.595 58.000 0.226 0.000 1.457 142 F CB -0.070 39.105 39.000 0.292 0.000 1.095 142 F HN 0.294 nan 8.300 nan 0.000 0.574 143 D N -0.092 120.460 120.400 0.254 0.000 2.837 143 D HA -0.307 4.329 4.640 -0.006 0.000 0.230 143 D C -0.450 175.962 176.300 0.187 0.000 1.152 143 D CA 0.439 54.518 54.000 0.132 0.000 0.736 143 D CB -1.770 39.078 40.800 0.079 0.000 1.084 143 D HN 0.435 nan 8.370 nan 0.000 0.429 144 Y N 0.247 120.620 120.300 0.121 0.000 2.486 144 Y HA 0.423 4.969 4.550 -0.007 0.000 0.348 144 Y C 1.608 177.535 175.900 0.044 0.000 1.000 144 Y CA 1.097 59.219 58.100 0.036 0.000 1.253 144 Y CB 0.246 38.717 38.460 0.018 0.000 1.140 144 Y HN 0.287 nan 8.280 nan 0.000 0.526 145 G N 5.082 113.697 108.800 -0.308 0.000 2.652 145 G HA2 -0.474 3.482 3.960 -0.006 0.000 0.318 145 G HA3 -0.474 3.482 3.960 -0.006 0.000 0.318 145 G C 0.803 175.708 174.900 0.008 0.000 1.295 145 G CA 0.848 45.846 45.100 -0.169 0.000 0.999 145 G HN 1.075 nan 8.290 nan 0.000 0.548 146 N N 0.947 119.684 118.700 0.061 0.000 2.398 146 N HA 0.203 4.939 4.740 -0.006 0.000 0.188 146 N C 0.613 176.187 175.510 0.106 0.000 1.122 146 N CA 0.987 54.081 53.050 0.074 0.000 0.866 146 N CB 0.010 38.531 38.487 0.057 0.000 0.970 146 N HN 0.838 nan 8.380 nan 0.000 0.462 147 E N -0.099 120.201 120.200 0.167 0.000 2.494 147 E HA -0.245 4.102 4.350 -0.006 0.000 0.249 147 E C -1.007 175.648 176.600 0.091 0.000 1.184 147 E CA 0.738 57.246 56.400 0.180 0.000 0.727 147 E CB -1.203 28.607 29.700 0.183 0.000 1.281 147 E HN 0.509 nan 8.360 nan 0.000 0.405 148 D N 0.590 121.034 120.400 0.073 0.000 2.232 148 D HA 0.282 4.918 4.640 -0.006 0.000 0.242 148 D C 0.529 176.773 176.300 -0.093 0.000 1.093 148 D CA -0.632 53.368 54.000 -0.000 0.000 0.845 148 D CB 0.786 41.605 40.800 0.030 0.000 1.124 148 D HN 0.313 nan 8.370 nan 0.000 0.467 149 I N 0.490 120.906 120.570 -0.256 0.000 3.856 149 I HA 0.256 4.423 4.170 -0.006 0.000 0.330 149 I C 0.011 175.911 176.117 -0.361 0.000 1.546 149 I CA -0.675 60.231 61.300 -0.657 0.000 1.132 149 I CB 0.168 37.556 38.000 -1.019 0.000 1.157 149 I HN 0.078 nan 8.210 nan 0.000 0.440 150 S N 1.039 116.654 115.700 -0.141 0.000 2.563 150 S HA 0.614 5.080 4.470 -0.006 0.000 0.284 150 S C 0.690 175.285 174.600 -0.009 0.000 1.331 150 S CA 0.239 58.401 58.200 -0.063 0.000 1.047 150 S CB 0.651 63.834 63.200 -0.028 0.000 0.859 150 S HN 1.107 nan 8.310 nan 0.000 0.514 151 G N 1.763 110.562 108.800 -0.001 0.000 2.466 151 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.316 151 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.316 151 G C -0.830 174.092 174.900 0.037 0.000 1.270 151 G CA -0.574 44.542 45.100 0.026 0.000 0.982 151 G HN 0.871 nan 8.290 nan 0.000 0.506 152 N N -1.112 117.620 118.700 0.054 0.000 2.493 152 N HA 0.442 5.179 4.740 -0.006 0.000 0.275 152 N C 1.393 177.024 175.510 0.201 0.000 1.186 152 N CA 0.214 53.310 53.050 0.076 0.000 0.978 152 N CB 1.663 40.173 38.487 0.039 0.000 1.184 152 N HN 0.966 nan 8.380 nan 0.000 0.487 153 V N 0.951 121.000 119.914 0.224 0.000 3.141 153 V HA -0.100 4.017 4.120 -0.006 0.000 0.265 153 V C 1.102 177.490 176.094 0.490 0.000 1.126 153 V CA 1.764 64.328 62.300 0.441 0.000 1.141 153 V CB -0.562 31.434 31.823 0.289 0.000 0.743 153 V HN 0.779 nan 8.190 nan 0.000 0.492 154 D N -0.373 120.153 120.400 0.209 0.000 2.339 154 D HA 0.010 4.647 4.640 -0.006 0.000 0.217 154 D C 1.289 177.382 176.300 -0.345 0.000 1.050 154 D CA 1.099 55.155 54.000 0.093 0.000 0.856 154 D CB 0.386 41.228 40.800 0.070 0.000 0.922 154 D HN 0.654 nan 8.370 nan 0.000 0.518 155 S N -0.848 114.497 115.700 -0.591 0.000 2.857 155 S HA 0.051 4.518 4.470 -0.006 0.000 0.238 155 S C 1.029 175.064 174.600 -0.941 0.000 0.875 155 S CA -0.471 57.053 58.200 -1.126 0.000 1.368 155 S CB -1.977 60.864 63.200 -0.599 0.000 1.238 155 S HN 0.168 nan 8.310 nan 0.000 0.635 156 F N 1.519 121.171 119.950 -0.497 0.000 2.307 156 F HA 0.131 4.655 4.527 -0.005 0.000 0.301 156 F C 1.680 177.342 175.800 -0.230 0.000 1.076 156 F CA 0.707 58.557 58.000 -0.250 0.000 1.383 156 F CB -1.129 37.816 39.000 -0.092 0.000 1.055 156 F HN 0.523 nan 8.300 nan 0.000 0.526 157 W N -0.518 120.310 121.300 -0.787 0.000 3.047 157 W HA 0.281 4.937 4.660 -0.006 0.000 0.250 157 W C 0.771 177.166 176.519 -0.206 0.000 1.314 157 W CA -0.072 56.925 57.345 -0.581 0.000 1.540 157 W CB -0.556 28.286 29.460 -1.031 0.000 1.127 157 W HN 0.004 nan 8.180 nan 0.000 0.679 158 L N 1.253 122.138 121.223 -0.564 0.000 2.500 158 L HA 0.168 4.504 4.340 -0.006 0.000 0.219 158 L C 0.636 177.411 176.870 -0.158 0.000 1.057 158 L CA 1.350 56.010 54.840 -0.300 0.000 0.854 158 L CB -0.320 41.487 42.059 -0.419 0.000 1.078 158 L HN 0.180 nan 8.230 nan 0.000 0.480 159 D N -3.132 117.164 120.400 -0.174 0.000 2.755 159 D HA 0.218 4.854 4.640 -0.006 0.000 0.293 159 D C 0.646 176.924 176.300 -0.037 0.000 1.642 159 D CA 0.350 54.301 54.000 -0.082 0.000 0.825 159 D CB -0.551 40.193 40.800 -0.093 0.000 1.303 159 D HN 0.043 nan 8.370 nan 0.000 0.434 160 G N -0.353 108.445 108.800 -0.003 0.000 2.782 160 G HA2 0.490 4.447 3.960 -0.006 0.000 0.201 160 G HA3 0.490 4.447 3.960 -0.006 0.000 0.201 160 G C 0.872 175.821 174.900 0.082 0.000 1.374 160 G CA -0.357 44.783 45.100 0.066 0.000 1.039 160 G HN 0.133 nan 8.290 nan 0.000 0.576 161 G N -1.001 107.854 108.800 0.092 0.000 2.838 161 G HA2 0.230 4.186 3.960 -0.006 0.000 0.210 161 G HA3 0.230 4.186 3.960 -0.006 0.000 0.210 161 G C 0.571 175.531 174.900 0.101 0.000 1.153 161 G CA -0.129 45.014 45.100 0.071 0.000 0.778 161 G HN 0.425 nan 8.290 nan 0.000 0.539 162 I N 1.750 122.417 120.570 0.162 0.000 2.683 162 I HA 0.263 4.430 4.170 -0.006 0.000 0.286 162 I C -0.392 175.845 176.117 0.200 0.000 1.175 162 I CA -0.074 61.351 61.300 0.208 0.000 1.429 162 I CB 0.367 38.562 38.000 0.325 0.000 1.371 162 I HN -0.093 nan 8.210 nan 0.000 0.569 163 R N 7.830 128.437 120.500 0.178 0.000 2.604 163 R HA 0.619 4.956 4.340 -0.006 0.000 0.281 163 R C -1.376 175.003 176.300 0.132 0.000 1.020 163 R CA -0.835 55.369 56.100 0.173 0.000 0.899 163 R CB 1.854 32.217 30.300 0.105 0.000 1.205 163 R HN 0.730 nan 8.270 nan 0.000 0.450 164 I N 0.748 121.430 120.570 0.187 0.000 2.752 164 I HA 0.353 4.519 4.170 -0.006 0.000 0.295 164 I C -0.317 176.008 176.117 0.347 0.000 1.219 164 I CA -0.296 61.054 61.300 0.083 0.000 1.030 164 I CB 2.266 40.126 38.000 -0.234 0.000 1.259 164 I HN 0.801 nan 8.210 nan 0.000 0.423 165 S N 5.087 120.930 115.700 0.238 0.000 2.745 165 S HA 0.664 5.130 4.470 -0.006 0.000 0.292 165 S C 1.027 175.882 174.600 0.425 0.000 1.133 165 S CA -0.021 58.396 58.200 0.361 0.000 0.998 165 S CB 1.702 64.989 63.200 0.145 0.000 1.087 165 S HN 0.820 nan 8.310 nan 0.000 0.551 166 A N 1.269 124.376 122.820 0.479 0.000 1.883 166 A HA -0.069 4.247 4.320 -0.006 0.000 0.217 166 A C 2.412 180.175 177.584 0.297 0.000 1.186 166 A CA 2.471 54.792 52.037 0.472 0.000 0.624 166 A CB -2.157 17.091 19.000 0.414 0.000 0.822 166 A HN 1.186 nan 8.150 nan 0.000 0.444 167 T N -1.569 113.093 114.554 0.180 0.000 2.746 167 T HA -0.181 4.165 4.350 -0.006 0.000 0.267 167 T C 1.573 176.300 174.700 0.046 0.000 1.039 167 T CA 1.621 63.778 62.100 0.095 0.000 1.142 167 T CB -0.559 68.263 68.868 -0.077 0.000 0.866 167 T HN 0.638 nan 8.240 nan 0.000 0.444 168 E N 0.965 121.178 120.200 0.022 0.000 2.153 168 E HA -0.144 4.203 4.350 -0.006 0.000 0.194 168 E C 2.701 179.272 176.600 -0.049 0.000 0.988 168 E CA 1.019 57.395 56.400 -0.040 0.000 0.811 168 E CB -0.142 29.506 29.700 -0.087 0.000 0.746 168 E HN 0.550 nan 8.360 nan 0.000 0.466 169 Q N 0.415 120.213 119.800 -0.003 0.000 2.050 169 Q HA -0.157 4.179 4.340 -0.006 0.000 0.202 169 Q C 2.390 178.446 176.000 0.092 0.000 0.980 169 Q CA 1.089 56.897 55.803 0.009 0.000 0.840 169 Q CB -0.214 28.532 28.738 0.013 0.000 0.898 169 Q HN 0.405 nan 8.270 nan 0.000 0.424 170 I N 0.687 121.313 120.570 0.094 0.000 2.163 170 I HA -0.289 3.877 4.170 -0.006 0.000 0.243 170 I C 2.351 178.367 176.117 -0.169 0.000 1.085 170 I CA 0.995 62.311 61.300 0.026 0.000 1.347 170 I CB -0.190 37.883 38.000 0.121 0.000 1.044 170 I HN 0.089 nan 8.210 nan 0.000 0.408 171 S N 0.499 116.115 115.700 -0.140 0.000 2.370 171 S HA -0.228 4.238 4.470 -0.006 0.000 0.226 171 S C 1.855 176.391 174.600 -0.107 0.000 1.033 171 S CA 1.574 59.660 58.200 -0.190 0.000 1.011 171 S CB -0.490 62.634 63.200 -0.127 0.000 0.852 171 S HN 0.468 nan 8.310 nan 0.000 0.457 172 F N 2.101 121.959 119.950 -0.152 0.000 2.102 172 F HA -0.079 4.443 4.527 -0.007 0.000 0.298 172 F C 1.822 177.559 175.800 -0.105 0.000 1.105 172 F CA 1.241 59.179 58.000 -0.103 0.000 1.239 172 F CB -0.263 38.715 39.000 -0.036 0.000 0.991 172 F HN 0.075 nan 8.300 nan 0.000 0.474 173 L N 0.246 121.401 121.223 -0.113 0.000 2.046 173 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 173 L C 2.607 179.331 176.870 -0.243 0.000 1.077 173 L CA 1.439 56.238 54.840 -0.069 0.000 0.747 173 L CB -0.709 41.529 42.059 0.299 0.000 0.896 173 L HN 0.060 nan 8.230 nan 0.000 0.432 174 R N 0.066 120.196 120.500 -0.616 0.000 2.091 174 R HA -0.186 4.150 4.340 -0.006 0.000 0.238 174 R C 2.351 178.475 176.300 -0.294 0.000 1.136 174 R CA 1.444 57.064 56.100 -0.800 0.000 0.959 174 R CB -0.248 29.531 30.300 -0.870 0.000 0.856 174 R HN 0.330 nan 8.270 nan 0.000 0.437 175 K N 0.322 120.546 120.400 -0.293 0.000 2.026 175 K HA -0.161 4.155 4.320 -0.006 0.000 0.208 175 K C 2.059 178.490 176.600 -0.281 0.000 1.048 175 K CA 1.076 57.218 56.287 -0.241 0.000 0.929 175 K CB -0.278 32.064 32.500 -0.265 0.000 0.713 175 K HN 0.025 nan 8.250 nan 0.000 0.439 176 L N 0.725 121.692 121.223 -0.426 0.000 1.990 176 L HA -0.251 4.085 4.340 -0.006 0.000 0.213 176 L C 2.193 178.932 176.870 -0.218 0.000 1.072 176 L CA 1.775 56.407 54.840 -0.345 0.000 0.755 176 L CB -0.918 40.930 42.059 -0.351 0.000 0.889 176 L HN 0.187 nan 8.230 nan 0.000 0.432 177 Y N -0.160 119.870 120.300 -0.449 0.000 2.139 177 Y HA -0.307 4.238 4.550 -0.008 0.000 0.282 177 Y C 2.278 177.896 175.900 -0.471 0.000 1.179 177 Y CA 2.341 60.032 58.100 -0.682 0.000 1.161 177 Y CB -0.308 37.558 38.460 -0.989 0.000 0.970 177 Y HN 0.393 nan 8.280 nan 0.000 0.511 178 H N 0.536 119.533 119.070 -0.123 0.000 2.536 178 H HA 0.095 4.648 4.556 -0.005 0.000 0.276 178 H C 0.363 175.591 175.328 -0.166 0.000 1.019 178 H CA 0.612 56.583 56.048 -0.127 0.000 1.159 178 H CB -0.430 29.306 29.762 -0.044 0.000 1.373 178 H HN 0.401 nan 8.280 nan 0.000 0.584 179 N N 0.675 119.304 118.700 -0.120 0.000 2.693 179 N HA -0.208 4.528 4.740 -0.006 0.000 0.249 179 N C 0.962 176.412 175.510 -0.100 0.000 1.119 179 N CA 0.778 53.761 53.050 -0.112 0.000 0.717 179 N CB -0.912 37.518 38.487 -0.095 0.000 1.071 179 N HN 0.487 nan 8.380 nan 0.000 0.555 180 K N -0.234 120.096 120.400 -0.118 0.000 2.400 180 K HA 0.159 4.476 4.320 -0.006 0.000 0.194 180 K C 0.839 177.283 176.600 -0.260 0.000 1.033 180 K CA 0.158 56.356 56.287 -0.148 0.000 1.021 180 K CB 0.340 32.764 32.500 -0.127 0.000 0.808 180 K HN 0.232 nan 8.250 nan 0.000 0.505 181 L N 1.216 122.287 121.223 -0.252 0.000 2.473 181 L HA 0.013 4.349 4.340 -0.006 0.000 0.268 181 L C 0.149 176.912 176.870 -0.179 0.000 1.215 181 L CA -0.072 54.615 54.840 -0.255 0.000 0.823 181 L CB 0.205 42.109 42.059 -0.259 0.000 1.099 181 L HN 0.194 nan 8.230 nan 0.000 0.483 182 H N 0.930 120.123 119.070 0.206 0.000 2.799 182 H HA 0.343 4.896 4.556 -0.005 0.000 0.225 182 H C -0.332 175.111 175.328 0.191 0.000 1.904 182 H CA -0.495 55.645 56.048 0.154 0.000 1.344 182 H CB -0.211 29.621 29.762 0.116 0.000 1.744 182 H HN 0.333 nan 8.280 nan 0.000 0.542 183 V N -1.882 118.163 119.914 0.219 0.000 3.182 183 V HA 0.550 4.667 4.120 -0.006 0.000 0.308 183 V C 0.306 176.450 176.094 0.084 0.000 1.240 183 V CA -1.339 61.059 62.300 0.164 0.000 1.063 183 V CB 1.774 33.717 31.823 0.199 0.000 1.076 183 V HN 0.453 nan 8.190 nan 0.000 0.446 184 S N -0.851 114.882 115.700 0.055 0.000 2.585 184 S HA 0.200 4.667 4.470 -0.006 0.000 0.273 184 S C 0.941 175.544 174.600 0.006 0.000 1.339 184 S CA 0.667 58.884 58.200 0.028 0.000 1.028 184 S CB 0.905 64.117 63.200 0.020 0.000 0.906 184 S HN 1.118 nan 8.310 nan 0.000 0.528 185 E N 1.806 122.003 120.200 -0.005 0.000 2.130 185 E HA -0.276 4.070 4.350 -0.006 0.000 0.196 185 E C 2.165 178.750 176.600 -0.024 0.000 0.998 185 E CA 1.258 57.644 56.400 -0.023 0.000 0.806 185 E CB -0.135 29.551 29.700 -0.023 0.000 0.738 185 E HN 0.797 nan 8.360 nan 0.000 0.459 186 R N 0.130 120.622 120.500 -0.014 0.000 2.073 186 R HA -0.121 4.215 4.340 -0.006 0.000 0.234 186 R C 2.465 178.755 176.300 -0.016 0.000 1.134 186 R CA 1.801 57.893 56.100 -0.014 0.000 0.952 186 R CB -0.308 29.988 30.300 -0.007 0.000 0.850 186 R HN 0.079 nan 8.270 nan 0.000 0.433 187 S N 0.758 116.451 115.700 -0.011 0.000 2.370 187 S HA -0.194 4.272 4.470 -0.006 0.000 0.226 187 S C 1.852 176.438 174.600 -0.023 0.000 1.033 187 S CA 1.541 59.733 58.200 -0.012 0.000 1.011 187 S CB -0.144 63.059 63.200 0.005 0.000 0.852 187 S HN 0.455 nan 8.310 nan 0.000 0.457 188 Q N 0.509 120.289 119.800 -0.034 0.000 2.020 188 Q HA -0.089 4.247 4.340 -0.006 0.000 0.202 188 Q C 2.487 178.464 176.000 -0.038 0.000 0.982 188 Q CA 1.161 56.931 55.803 -0.055 0.000 0.838 188 Q CB -0.237 28.451 28.738 -0.083 0.000 0.899 188 Q HN 0.453 nan 8.270 nan 0.000 0.423 189 R N 0.390 120.868 120.500 -0.037 0.000 2.096 189 R HA -0.163 4.173 4.340 -0.006 0.000 0.240 189 R C 2.308 178.600 176.300 -0.015 0.000 1.139 189 R CA 1.484 57.568 56.100 -0.026 0.000 0.952 189 R CB -0.544 29.739 30.300 -0.029 0.000 0.854 189 R HN 0.299 nan 8.270 nan 0.000 0.436 190 I N 0.361 120.919 120.570 -0.019 0.000 2.179 190 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 190 I C 2.322 178.432 176.117 -0.011 0.000 1.088 190 I CA 1.190 62.478 61.300 -0.020 0.000 1.357 190 I CB -0.243 37.741 38.000 -0.027 0.000 1.051 190 I HN -0.024 nan 8.210 nan 0.000 0.409 191 V N 0.734 120.642 119.914 -0.010 0.000 2.427 191 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 191 V C 2.348 178.439 176.094 -0.005 0.000 1.051 191 V CA 1.720 64.017 62.300 -0.005 0.000 1.048 191 V CB -0.712 31.102 31.823 -0.014 0.000 0.666 191 V HN 0.383 nan 8.190 nan 0.000 0.456 192 K N -0.222 120.188 120.400 0.017 0.000 2.147 192 K HA -0.241 4.075 4.320 -0.006 0.000 0.205 192 K C 2.274 178.877 176.600 0.005 0.000 1.049 192 K CA 1.500 57.815 56.287 0.047 0.000 0.936 192 K CB -0.170 32.423 32.500 0.154 0.000 0.722 192 K HN 0.514 nan 8.250 nan 0.000 0.446 193 Q N 0.653 120.455 119.800 0.003 0.000 2.020 193 Q HA -0.162 4.174 4.340 -0.006 0.000 0.202 193 Q C 2.048 178.041 176.000 -0.012 0.000 0.982 193 Q CA 1.673 57.474 55.803 -0.003 0.000 0.838 193 Q CB -0.146 28.587 28.738 -0.008 0.000 0.899 193 Q HN 0.342 nan 8.270 nan 0.000 0.423 194 A N 0.316 123.131 122.820 -0.007 0.000 2.070 194 A HA -0.146 4.170 4.320 -0.006 0.000 0.220 194 A C 1.902 179.474 177.584 -0.020 0.000 1.159 194 A CA 1.291 53.331 52.037 0.005 0.000 0.656 194 A CB -0.446 18.577 19.000 0.039 0.000 0.800 194 A HN 0.479 nan 8.150 nan 0.000 0.453 195 M N -0.953 118.611 119.600 -0.060 0.000 2.562 195 M HA 0.082 4.559 4.480 -0.006 0.000 0.257 195 M C 0.411 176.635 176.300 -0.127 0.000 1.099 195 M CA -0.027 55.198 55.300 -0.126 0.000 1.099 195 M CB -0.237 32.218 32.600 -0.243 0.000 1.427 195 M HN 0.357 nan 8.290 nan 0.000 0.489 196 L N 0.782 121.959 121.223 -0.078 0.000 2.584 196 L HA -0.024 4.312 4.340 -0.006 0.000 0.272 196 L C 0.702 177.563 176.870 -0.016 0.000 1.195 196 L CA 1.246 56.056 54.840 -0.050 0.000 0.920 196 L CB 0.435 42.485 42.059 -0.016 0.000 1.173 196 L HN 0.087 nan 8.230 nan 0.000 0.489 197 T N 3.260 117.824 114.554 0.016 0.000 3.058 197 T HA 0.205 4.551 4.350 -0.006 0.000 0.247 197 T C -0.030 174.726 174.700 0.092 0.000 0.987 197 T CA 0.142 62.290 62.100 0.079 0.000 1.062 197 T CB 0.282 69.267 68.868 0.195 0.000 1.048 197 T HN 0.647 nan 8.240 nan 0.000 0.468 198 E N -0.176 120.089 120.200 0.109 0.000 2.354 198 E HA 0.615 4.961 4.350 -0.006 0.000 0.283 198 E C -2.082 174.570 176.600 0.086 0.000 0.938 198 E CA -0.671 55.799 56.400 0.117 0.000 0.777 198 E CB 1.975 31.806 29.700 0.218 0.000 1.222 198 E HN 0.280 nan 8.360 nan 0.000 0.423 199 A N 3.201 126.012 122.820 -0.014 0.000 2.549 199 A HA 0.757 5.073 4.320 -0.006 0.000 0.297 199 A C -1.299 176.159 177.584 -0.211 0.000 1.061 199 A CA -0.681 51.292 52.037 -0.106 0.000 0.690 199 A CB 1.414 20.390 19.000 -0.040 0.000 1.287 199 A HN 0.748 nan 8.150 nan 0.000 0.402 200 N N -0.317 118.176 118.700 -0.345 0.000 3.506 200 N HA 0.501 5.237 4.740 -0.006 0.000 0.331 200 N C 0.862 176.245 175.510 -0.213 0.000 1.631 200 N CA 0.032 52.918 53.050 -0.273 0.000 0.786 200 N CB -0.016 38.281 38.487 -0.316 0.000 2.023 200 N HN 0.688 nan 8.380 nan 0.000 0.621 201 G N -1.555 107.151 108.800 -0.157 0.000 2.744 201 G HA2 -0.054 3.902 3.960 -0.006 0.000 0.211 201 G HA3 -0.054 3.902 3.960 -0.006 0.000 0.211 201 G C 0.026 174.876 174.900 -0.084 0.000 1.143 201 G CA 0.492 45.535 45.100 -0.095 0.000 0.788 201 G HN 0.583 nan 8.290 nan 0.000 0.534 202 D N -1.345 118.967 120.400 -0.146 0.000 2.379 202 D HA 0.166 4.803 4.640 -0.006 0.000 0.218 202 D C 0.317 176.662 176.300 0.075 0.000 1.006 202 D CA 0.548 54.528 54.000 -0.033 0.000 0.893 202 D CB 0.507 41.324 40.800 0.028 0.000 1.019 202 D HN 0.514 nan 8.370 nan 0.000 0.503 203 Y N -1.431 118.872 120.300 0.005 0.000 2.713 203 Y HA 0.561 5.092 4.550 -0.032 0.000 0.335 203 Y C -1.859 174.057 175.900 0.025 0.000 1.222 203 Y CA -1.479 56.631 58.100 0.017 0.000 1.061 203 Y CB 0.632 39.092 38.460 -0.001 0.000 1.314 203 Y HN -0.335 nan 8.280 nan 0.000 0.453 204 I N 2.918 123.668 120.570 0.300 0.000 2.466 204 I HA 0.485 4.651 4.170 -0.006 0.000 0.289 204 I C -0.973 175.295 176.117 0.251 0.000 1.026 204 I CA -0.743 60.685 61.300 0.213 0.000 1.078 204 I CB 1.983 40.067 38.000 0.140 0.000 1.249 204 I HN 0.513 nan 8.210 nan 0.000 0.429 205 I N 6.189 126.883 120.570 0.206 0.000 2.339 205 I HA 0.436 4.603 4.170 -0.006 0.000 0.290 205 I C -0.164 175.893 176.117 -0.100 0.000 0.994 205 I CA -0.542 60.797 61.300 0.065 0.000 1.191 205 I CB 0.984 39.067 38.000 0.139 0.000 1.343 205 I HN 0.440 nan 8.210 nan 0.000 0.458 206 R N 5.526 125.778 120.500 -0.413 0.000 2.387 206 R HA 0.877 5.213 4.340 -0.006 0.000 0.314 206 R C -0.789 175.066 176.300 -0.742 0.000 0.958 206 R CA -0.582 55.153 56.100 -0.609 0.000 0.846 206 R CB 2.087 31.840 30.300 -0.912 0.000 1.147 206 R HN 0.761 nan 8.270 nan 0.000 0.447 207 A N 2.296 124.850 122.820 -0.444 0.000 2.564 207 A HA 0.676 4.992 4.320 -0.006 0.000 0.291 207 A C -1.740 175.747 177.584 -0.161 0.000 1.102 207 A CA -0.726 51.051 52.037 -0.433 0.000 0.660 207 A CB 1.995 20.659 19.000 -0.560 0.000 1.283 207 A HN 0.440 nan 8.150 nan 0.000 0.430 208 K N 0.465 120.808 120.400 -0.095 0.000 2.513 208 K HA 0.630 4.946 4.320 -0.006 0.000 0.251 208 K C -0.395 176.378 176.600 0.287 0.000 0.939 208 K CA 0.345 56.676 56.287 0.073 0.000 0.793 208 K CB 1.543 34.021 32.500 -0.037 0.000 1.241 208 K HN 1.078 nan 8.250 nan 0.000 0.431 209 T N -0.036 114.732 114.554 0.357 0.000 2.899 209 T HA 0.819 5.165 4.350 -0.006 0.000 0.284 209 T C 0.407 175.276 174.700 0.281 0.000 1.004 209 T CA -0.527 61.800 62.100 0.378 0.000 1.043 209 T CB 1.508 70.499 68.868 0.206 0.000 1.013 209 T HN 0.597 nan 8.240 nan 0.000 0.518 210 G N -0.218 108.792 108.800 0.350 0.000 2.696 210 G HA2 0.554 4.510 3.960 -0.006 0.000 0.295 210 G HA3 0.554 4.510 3.960 -0.006 0.000 0.295 210 G C -2.233 172.921 174.900 0.424 0.000 1.398 210 G CA -0.949 44.371 45.100 0.367 0.000 0.920 210 G HN 0.877 nan 8.290 nan 0.000 0.492 211 Y N 1.393 121.829 120.300 0.226 0.000 2.317 211 Y HA 0.539 5.087 4.550 -0.003 0.000 0.325 211 Y C -0.352 175.647 175.900 0.166 0.000 1.066 211 Y CA -0.826 57.373 58.100 0.166 0.000 1.203 211 Y CB 1.814 40.348 38.460 0.123 0.000 1.127 211 Y HN 0.603 nan 8.280 nan 0.000 0.451 212 S N 3.251 119.080 115.700 0.216 0.000 2.430 212 S HA 0.208 4.674 4.470 -0.006 0.000 0.289 212 S C 0.766 175.265 174.600 -0.167 0.000 1.143 212 S CA 0.252 58.483 58.200 0.052 0.000 1.067 212 S CB 0.638 63.940 63.200 0.170 0.000 0.964 212 S HN 0.866 nan 8.310 nan 0.000 0.485 213 T N 2.556 116.946 114.554 -0.273 0.000 2.955 213 T HA 0.233 4.580 4.350 -0.006 0.000 0.251 213 T C 1.322 175.942 174.700 -0.132 0.000 1.002 213 T CA -0.342 61.572 62.100 -0.310 0.000 0.970 213 T CB -0.052 68.548 68.868 -0.447 0.000 1.091 213 T HN 0.580 nan 8.240 nan 0.000 0.495 214 R N 0.375 120.824 120.500 -0.085 0.000 2.275 214 R HA 0.494 4.831 4.340 -0.006 0.000 0.199 214 R C 0.001 176.290 176.300 -0.019 0.000 0.989 214 R CA 0.425 56.494 56.100 -0.051 0.000 1.016 214 R CB 0.053 30.319 30.300 -0.057 0.000 0.918 214 R HN 0.394 nan 8.270 nan 0.000 0.473 215 I N 0.728 121.299 120.570 0.002 0.000 2.722 215 I HA 0.129 4.295 4.170 -0.006 0.000 0.295 215 I C -0.537 175.610 176.117 0.050 0.000 1.161 215 I CA -0.951 60.367 61.300 0.030 0.000 1.032 215 I CB 2.772 40.801 38.000 0.047 0.000 1.244 215 I HN -0.092 nan 8.210 nan 0.000 0.421 216 E N 5.692 125.923 120.200 0.052 0.000 2.343 216 E HA 0.351 4.697 4.350 -0.006 0.000 0.269 216 E C -2.260 174.403 176.600 0.106 0.000 1.047 216 E CA -1.404 55.035 56.400 0.065 0.000 0.874 216 E CB 0.449 30.177 29.700 0.047 0.000 1.033 216 E HN 0.295 nan 8.360 nan 0.000 0.409 217 P HA 0.244 nan 4.420 nan 0.000 0.288 217 P C -0.802 176.547 177.300 0.081 0.000 1.267 217 P CA -0.584 62.575 63.100 0.098 0.000 0.815 217 P CB 0.957 32.721 31.700 0.108 0.000 0.989 218 K N 2.617 123.057 120.400 0.067 0.000 2.451 218 K HA 0.323 4.640 4.320 -0.006 0.000 0.280 218 K C 0.472 177.133 176.600 0.101 0.000 1.020 218 K CA 0.076 56.411 56.287 0.081 0.000 1.008 218 K CB -0.091 32.471 32.500 0.102 0.000 0.917 218 K HN 0.530 nan 8.250 nan 0.000 0.478 219 I N -1.968 118.665 120.570 0.105 0.000 2.722 219 I HA 0.525 4.692 4.170 -0.006 0.000 0.295 219 I C -0.249 175.942 176.117 0.124 0.000 1.161 219 I CA -1.075 60.208 61.300 -0.028 0.000 1.032 219 I CB 2.308 40.040 38.000 -0.447 0.000 1.244 219 I HN 0.502 nan 8.210 nan 0.000 0.421 220 G N 3.788 112.605 108.800 0.028 0.000 2.389 220 G HA2 0.494 4.450 3.960 -0.006 0.000 0.317 220 G HA3 0.494 4.450 3.960 -0.006 0.000 0.317 220 G C -1.791 173.148 174.900 0.064 0.000 1.137 220 G CA -0.393 44.759 45.100 0.086 0.000 0.870 220 G HN 0.624 nan 8.290 nan 0.000 0.496 221 W N 1.143 122.529 121.300 0.144 0.000 2.706 221 W HA 0.646 5.301 4.660 -0.009 0.000 0.346 221 W C -1.818 174.894 176.519 0.322 0.000 1.071 221 W CA -1.547 55.917 57.345 0.198 0.000 1.206 221 W CB 2.409 31.979 29.460 0.185 0.000 1.413 221 W HN 0.427 nan 8.180 nan 0.000 0.542 222 W N 5.030 126.635 121.300 0.508 0.000 2.884 222 W HA 0.472 5.121 4.660 -0.019 0.000 0.336 222 W C -1.421 175.353 176.519 0.425 0.000 1.038 222 W CA -1.301 56.277 57.345 0.389 0.000 1.247 222 W CB 0.779 30.436 29.460 0.329 0.000 1.351 222 W HN 0.188 nan 8.180 nan 0.000 0.446 223 V N 4.501 124.399 119.914 -0.027 0.000 2.876 223 V HA 1.079 5.196 4.120 -0.006 0.000 0.312 223 V C -0.093 175.489 176.094 -0.854 0.000 1.085 223 V CA 0.012 62.091 62.300 -0.368 0.000 0.945 223 V CB 1.310 33.041 31.823 -0.154 0.000 1.017 223 V HN 1.220 nan 8.190 nan 0.000 0.428 224 G N 2.411 110.486 108.800 -1.208 0.000 2.491 224 G HA2 0.424 4.380 3.960 -0.006 0.000 0.183 224 G HA3 0.424 4.380 3.960 -0.006 0.000 0.183 224 G C -1.589 172.871 174.900 -0.732 0.000 1.221 224 G CA 0.124 44.647 45.100 -0.960 0.000 0.996 224 G HN 2.190 nan 8.290 nan 0.000 0.474 225 W N -1.415 119.576 121.300 -0.514 0.000 3.074 225 W HA 0.762 5.420 4.660 -0.005 0.000 0.332 225 W C -1.443 175.064 176.519 -0.020 0.000 1.253 225 W CA -1.235 55.934 57.345 -0.295 0.000 1.180 225 W CB 1.453 30.476 29.460 -0.729 0.000 1.445 225 W HN 0.966 nan 8.180 nan 0.000 0.573 226 V N 2.189 122.277 119.914 0.290 0.000 2.378 226 V HA 0.450 4.566 4.120 -0.006 0.000 0.288 226 V C -0.669 175.562 176.094 0.228 0.000 1.016 226 V CA -0.531 61.885 62.300 0.192 0.000 0.840 226 V CB 1.140 32.970 31.823 0.011 0.000 0.994 226 V HN 0.643 nan 8.190 nan 0.000 0.431 227 E N 7.032 127.397 120.200 0.276 0.000 2.200 227 E HA 0.540 4.887 4.350 -0.006 0.000 0.283 227 E C -0.917 175.800 176.600 0.195 0.000 1.015 227 E CA -0.361 56.179 56.400 0.232 0.000 0.819 227 E CB 1.807 31.684 29.700 0.295 0.000 1.081 227 E HN 0.643 nan 8.360 nan 0.000 0.397 228 L N 2.015 123.333 121.223 0.158 0.000 2.304 228 L HA 0.275 4.611 4.340 -0.006 0.000 0.268 228 L C 1.027 177.962 176.870 0.108 0.000 1.010 228 L CA -0.977 53.949 54.840 0.144 0.000 0.813 228 L CB 0.936 43.088 42.059 0.156 0.000 1.315 228 L HN 0.432 nan 8.230 nan 0.000 0.445 229 D N 0.967 121.420 120.400 0.089 0.000 2.157 229 D HA -0.202 4.435 4.640 -0.006 0.000 0.191 229 D C 0.719 177.057 176.300 0.063 0.000 1.004 229 D CA 2.039 56.080 54.000 0.067 0.000 0.854 229 D CB -0.073 40.758 40.800 0.053 0.000 0.936 229 D HN 0.714 nan 8.370 nan 0.000 0.446 230 D N -1.328 119.110 120.400 0.063 0.000 2.599 230 D HA 0.129 4.765 4.640 -0.006 0.000 0.249 230 D C -0.180 176.142 176.300 0.038 0.000 1.313 230 D CA -0.380 53.650 54.000 0.049 0.000 0.815 230 D CB -0.300 40.524 40.800 0.040 0.000 1.077 230 D HN 0.187 nan 8.370 nan 0.000 0.492 231 N N -0.862 117.863 118.700 0.041 0.000 3.127 231 N HA 0.363 5.099 4.740 -0.006 0.000 0.239 231 N C -2.275 173.216 175.510 -0.032 0.000 1.407 231 N CA -0.772 52.272 53.050 -0.010 0.000 0.891 231 N CB 2.455 40.948 38.487 0.010 0.000 1.447 231 N HN -0.101 nan 8.380 nan 0.000 0.507 232 V N 1.553 121.362 119.914 -0.174 0.000 2.686 232 V HA 0.650 4.766 4.120 -0.006 0.000 0.306 232 V C -1.841 174.078 176.094 -0.291 0.000 1.065 232 V CA -0.397 61.726 62.300 -0.296 0.000 0.894 232 V CB 1.328 32.676 31.823 -0.792 0.000 1.004 232 V HN 0.700 nan 8.190 nan 0.000 0.424 233 W N 5.898 127.061 121.300 -0.228 0.000 2.411 233 W HA 0.662 5.323 4.660 0.002 0.000 0.317 233 W C -0.590 175.911 176.519 -0.031 0.000 1.030 233 W CA -0.547 56.774 57.345 -0.041 0.000 1.239 233 W CB 1.680 31.151 29.460 0.017 0.000 1.304 233 W HN 0.446 nan 8.180 nan 0.000 0.437 234 F N 4.744 124.944 119.950 0.418 0.000 2.384 234 F HA 0.488 5.015 4.527 -0.001 0.000 0.338 234 F C 0.283 176.382 175.800 0.498 0.000 1.103 234 F CA -0.636 57.590 58.000 0.376 0.000 1.157 234 F CB 0.505 39.659 39.000 0.256 0.000 1.167 234 F HN 0.136 nan 8.300 nan 0.000 0.529 235 F N 0.694 120.875 119.950 0.384 0.000 2.588 235 F HA 0.936 5.464 4.527 0.000 0.000 0.314 235 F C -1.212 174.752 175.800 0.273 0.000 1.069 235 F CA -1.544 56.636 58.000 0.299 0.000 0.931 235 F CB 1.605 40.680 39.000 0.125 0.000 1.260 235 F HN 0.539 nan 8.300 nan 0.000 0.465 236 A N 3.959 127.073 122.820 0.489 0.000 2.456 236 A HA 0.725 5.041 4.320 -0.006 0.000 0.288 236 A C -1.219 176.713 177.584 0.581 0.000 1.042 236 A CA -0.582 51.733 52.037 0.464 0.000 0.738 236 A CB 1.240 20.503 19.000 0.437 0.000 1.266 236 A HN 1.174 nan 8.150 nan 0.000 0.407 237 M N 1.447 121.417 119.600 0.616 0.000 2.591 237 M HA 0.890 5.366 4.480 -0.006 0.000 0.306 237 M C -0.790 175.620 176.300 0.184 0.000 1.190 237 M CA -0.508 55.059 55.300 0.444 0.000 0.889 237 M CB 1.785 34.652 32.600 0.445 0.000 1.728 237 M HN 0.666 nan 8.290 nan 0.000 0.458 238 N N 1.497 120.149 118.700 -0.080 0.000 2.525 238 N HA 0.880 5.616 4.740 -0.006 0.000 0.270 238 N C -1.513 173.907 175.510 -0.151 0.000 1.321 238 N CA -0.914 51.894 53.050 -0.404 0.000 0.797 238 N CB 1.815 39.568 38.487 -1.223 0.000 1.529 238 N HN 1.064 nan 8.380 nan 0.000 0.491 239 M N -1.906 117.597 119.600 -0.161 0.000 2.520 239 M HA 0.552 5.028 4.480 -0.006 0.000 0.280 239 M C -1.935 174.312 176.300 -0.087 0.000 1.232 239 M CA -0.921 54.363 55.300 -0.027 0.000 0.892 239 M CB 1.999 34.698 32.600 0.166 0.000 1.728 239 M HN 0.184 nan 8.290 nan 0.000 0.475 240 D N 2.859 123.233 120.400 -0.044 0.000 2.458 240 D HA 0.313 4.949 4.640 -0.006 0.000 0.243 240 D C -0.757 175.553 176.300 0.017 0.000 1.146 240 D CA 0.646 54.636 54.000 -0.016 0.000 0.877 240 D CB 1.099 41.906 40.800 0.010 0.000 1.176 240 D HN 0.680 nan 8.370 nan 0.000 0.461 241 M N 4.453 124.086 119.600 0.055 0.000 2.353 241 M HA 0.208 4.684 4.480 -0.006 0.000 0.218 241 M C -2.280 174.120 176.300 0.167 0.000 1.044 241 M CA -1.462 53.878 55.300 0.066 0.000 0.615 241 M CB 2.011 34.609 32.600 -0.004 0.000 1.531 241 M HN 0.002 nan 8.290 nan 0.000 0.378 242 P HA 0.053 nan 4.420 nan 0.000 0.226 242 P C -0.407 176.970 177.300 0.127 0.000 1.153 242 P CA 0.766 63.931 63.100 0.107 0.000 0.777 242 P CB 0.229 31.968 31.700 0.064 0.000 0.794 243 T N -1.000 113.626 114.554 0.120 0.000 2.903 243 T HA 0.227 4.573 4.350 -0.006 0.000 0.299 243 T C 0.825 175.572 174.700 0.079 0.000 1.093 243 T CA -0.261 61.904 62.100 0.109 0.000 1.002 243 T CB 1.764 70.661 68.868 0.047 0.000 1.127 243 T HN -0.125 nan 8.240 nan 0.000 0.488 244 S N 0.274 116.033 115.700 0.099 0.000 2.607 244 S HA -0.051 4.416 4.470 -0.006 0.000 0.224 244 S C 0.983 175.539 174.600 -0.072 0.000 0.969 244 S CA 0.492 58.691 58.200 -0.002 0.000 0.927 244 S CB -0.298 62.980 63.200 0.130 0.000 0.772 244 S HN 0.596 nan 8.310 nan 0.000 0.533 245 D N 2.674 123.048 120.400 -0.043 0.000 2.149 245 D HA -0.045 4.592 4.640 -0.006 0.000 0.198 245 D C 1.749 178.003 176.300 -0.076 0.000 0.990 245 D CA 1.493 55.464 54.000 -0.048 0.000 0.839 245 D CB -0.715 40.070 40.800 -0.026 0.000 0.948 245 D HN 0.633 nan 8.370 nan 0.000 0.460 246 G N -0.148 108.591 108.800 -0.101 0.000 3.314 246 G HA2 0.110 4.067 3.960 -0.006 0.000 0.238 246 G HA3 0.110 4.067 3.960 -0.006 0.000 0.238 246 G C 1.528 176.331 174.900 -0.161 0.000 1.184 246 G CA -0.273 44.765 45.100 -0.103 0.000 0.806 246 G HN 0.198 nan 8.290 nan 0.000 0.536 247 L N 0.373 121.475 121.223 -0.201 0.000 2.093 247 L HA 0.028 4.364 4.340 -0.006 0.000 0.208 247 L C 3.000 179.741 176.870 -0.214 0.000 1.085 247 L CA 1.129 55.822 54.840 -0.246 0.000 0.755 247 L CB -0.324 41.584 42.059 -0.251 0.000 0.904 247 L HN 0.320 nan 8.230 nan 0.000 0.435 248 G N 0.098 108.789 108.800 -0.182 0.000 2.470 248 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.220 248 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.220 248 G C 1.559 176.317 174.900 -0.236 0.000 1.121 248 G CA 0.334 45.313 45.100 -0.202 0.000 0.766 248 G HN 0.284 nan 8.290 nan 0.000 0.553 249 L N -0.471 120.633 121.223 -0.199 0.000 2.362 249 L HA 0.037 4.373 4.340 -0.006 0.000 0.219 249 L C 2.984 179.682 176.870 -0.287 0.000 1.134 249 L CA 0.328 55.031 54.840 -0.228 0.000 0.807 249 L CB -0.289 41.689 42.059 -0.135 0.000 0.927 249 L HN 0.147 nan 8.230 nan 0.000 0.447 250 R N 0.143 120.489 120.500 -0.256 0.000 2.080 250 R HA -0.220 4.117 4.340 -0.006 0.000 0.236 250 R C 2.361 178.478 176.300 -0.306 0.000 1.137 250 R CA 1.786 57.761 56.100 -0.208 0.000 0.943 250 R CB -0.329 29.875 30.300 -0.161 0.000 0.846 250 R HN 0.345 nan 8.270 nan 0.000 0.431 251 Q N -0.027 119.412 119.800 -0.601 0.000 2.079 251 Q HA -0.035 4.302 4.340 -0.006 0.000 0.200 251 Q C 2.137 177.877 176.000 -0.434 0.000 0.974 251 Q CA 1.673 57.000 55.803 -0.793 0.000 0.840 251 Q CB -0.231 27.907 28.738 -1.001 0.000 0.898 251 Q HN 0.376 nan 8.270 nan 0.000 0.430 252 A N 0.593 123.162 122.820 -0.418 0.000 1.883 252 A HA -0.201 4.115 4.320 -0.006 0.000 0.217 252 A C 2.111 179.353 177.584 -0.569 0.000 1.186 252 A CA 1.476 53.260 52.037 -0.423 0.000 0.624 252 A CB -0.783 17.982 19.000 -0.393 0.000 0.822 252 A HN 0.347 nan 8.150 nan 0.000 0.444 253 I N -0.624 119.549 120.570 -0.661 0.000 2.163 253 I HA -0.220 3.947 4.170 -0.006 0.000 0.240 253 I C 2.648 178.427 176.117 -0.563 0.000 1.081 253 I CA 1.733 62.592 61.300 -0.735 0.000 1.353 253 I CB -0.765 36.717 38.000 -0.863 0.000 1.054 253 I HN 0.275 nan 8.210 nan 0.000 0.407 254 T N 0.807 115.129 114.554 -0.386 0.000 2.653 254 T HA -0.268 4.078 4.350 -0.006 0.000 0.268 254 T C 1.895 176.346 174.700 -0.415 0.000 1.035 254 T CA 1.594 63.510 62.100 -0.306 0.000 1.154 254 T CB -0.281 68.563 68.868 -0.039 0.000 0.862 254 T HN 0.301 nan 8.240 nan 0.000 0.441 255 K N 0.532 120.717 120.400 -0.357 0.000 2.097 255 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 255 K C 2.542 178.876 176.600 -0.442 0.000 1.049 255 K CA 1.045 57.112 56.287 -0.367 0.000 0.933 255 K CB -0.039 32.297 32.500 -0.274 0.000 0.717 255 K HN 0.368 nan 8.250 nan 0.000 0.442 256 E N 0.456 120.343 120.200 -0.523 0.000 2.106 256 E HA -0.137 4.209 4.350 -0.006 0.000 0.192 256 E C 2.169 178.234 176.600 -0.892 0.000 0.984 256 E CA 0.936 56.915 56.400 -0.700 0.000 0.806 256 E CB -0.097 29.121 29.700 -0.803 0.000 0.750 256 E HN 0.075 nan 8.360 nan 0.000 0.458 257 V N 1.835 121.260 119.914 -0.815 0.000 2.295 257 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 257 V C 2.561 178.224 176.094 -0.718 0.000 1.049 257 V CA 1.394 63.175 62.300 -0.864 0.000 1.024 257 V CB -0.572 30.619 31.823 -1.053 0.000 0.648 257 V HN 0.193 nan 8.190 nan 0.000 0.447 258 L N -0.429 120.420 121.223 -0.623 0.000 2.042 258 L HA -0.245 4.092 4.340 -0.006 0.000 0.210 258 L C 2.580 179.167 176.870 -0.471 0.000 1.076 258 L CA 1.822 56.321 54.840 -0.569 0.000 0.749 258 L CB -0.714 41.011 42.059 -0.557 0.000 0.893 258 L HN 0.307 nan 8.230 nan 0.000 0.432 259 K N -0.302 119.853 120.400 -0.408 0.000 2.057 259 K HA -0.258 4.058 4.320 -0.006 0.000 0.207 259 K C 2.172 178.623 176.600 -0.249 0.000 1.049 259 K CA 1.543 57.653 56.287 -0.295 0.000 0.931 259 K CB -0.226 32.125 32.500 -0.248 0.000 0.714 259 K HN 0.322 nan 8.250 nan 0.000 0.440 260 Q N 0.981 120.621 119.800 -0.266 0.000 2.084 260 Q HA -0.173 4.164 4.340 -0.006 0.000 0.202 260 Q C 1.160 177.080 176.000 -0.132 0.000 0.978 260 Q CA 1.331 57.060 55.803 -0.122 0.000 0.844 260 Q CB 0.246 28.985 28.738 0.002 0.000 0.898 260 Q HN 0.197 nan 8.270 nan 0.000 0.426 261 E N 0.310 120.357 120.200 -0.255 0.000 2.494 261 E HA -0.051 4.295 4.350 -0.006 0.000 0.193 261 E C 0.014 176.414 176.600 -0.332 0.000 1.074 261 E CA 0.181 56.399 56.400 -0.303 0.000 0.867 261 E CB 0.401 29.824 29.700 -0.462 0.000 0.924 261 E HN 0.214 nan 8.360 nan 0.000 0.502 262 K N -0.749 119.492 120.400 -0.266 0.000 3.341 262 K HA -0.207 4.109 4.320 -0.006 0.000 0.305 262 K C 1.021 177.472 176.600 -0.249 0.000 1.270 262 K CA 0.503 56.668 56.287 -0.203 0.000 0.897 262 K CB -2.399 30.027 32.500 -0.123 0.000 1.264 262 K HN 0.289 nan 8.250 nan 0.000 0.468 263 I N 0.368 120.694 120.570 -0.408 0.000 2.406 263 I HA -0.036 4.130 4.170 -0.006 0.000 0.249 263 I C 1.408 177.354 176.117 -0.285 0.000 1.122 263 I CA 0.836 61.853 61.300 -0.472 0.000 1.431 263 I CB 0.101 37.588 38.000 -0.855 0.000 1.087 263 I HN 0.264 nan 8.210 nan 0.000 0.424 264 I N -2.846 117.551 120.570 -0.288 0.000 2.785 264 I HA 0.589 4.756 4.170 -0.006 0.000 0.302 264 I C -2.731 173.317 176.117 -0.114 0.000 1.069 264 I CA -2.317 58.870 61.300 -0.188 0.000 1.045 264 I CB 1.401 39.164 38.000 -0.395 0.000 1.236 264 I HN -0.295 nan 8.210 nan 0.000 0.429 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 265 P CB 0.000 31.711 31.700 0.018 0.000 0.726