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 1aus_1_O DATA FIRST_RESID 20 DATA SEQUENCE YKLTYYTPEY ETLDTDILAA FRVSPQPGVP PEEAGAAVAA ESSTGTWTTV DATA SEQUENCE WTDGLTNLDR YKGRCYHIEP VAGEENQYIC YVAYPLDLFE EGSVTNMFTS DATA SEQUENCE IVGNVFGFKA LRALRLEDLR IPVAYVKTFQ GPPHGIQVER DKLNKYGRPL DATA SEQUENCE LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TKDDENVNSQ PFMRWRDRFL DATA SEQUENCE FCAEALYKAQ AETGEIKGHY LNATAGTCED MMKRAVFARE LGVPIVMHDY DATA SEQUENCE LTGGFTANTT LSHYCRDNGL LLHIHRAMHA VIDRQKNHGM HFRVLAKALR DATA SEQUENCE LSGGDHIHSG TVVXXXXXER DITLGFVDLL RDDYTEKDRS RGIYFTQSWV DATA SEQUENCE STPGVLPVAS GGIHVWHMPA LTEIFGDDSV LQFGGGTLGH PWGNAPGAVA DATA SEQUENCE NRVALEACVQ ARNEGRDLAR EGNTIIREAT KWSPELAAAC EVWK 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 176.047 175.900 0.246 0.000 1.272 20 Y CA 0.000 58.267 58.100 0.278 0.000 1.940 20 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 21 K N 1.191 121.787 120.400 0.326 0.000 2.128 21 K HA -0.287 4.113 4.320 0.132 0.000 0.220 21 K C 1.671 178.402 176.600 0.217 0.000 1.049 21 K CA 2.767 59.188 56.287 0.222 0.000 0.948 21 K CB -1.294 31.284 32.500 0.130 0.000 0.742 21 K HN 0.265 nan 8.250 nan 0.000 0.465 22 L N 1.156 122.475 121.223 0.160 0.000 2.005 22 L HA -0.106 4.313 4.340 0.132 0.000 0.207 22 L C 2.301 179.190 176.870 0.031 0.000 1.072 22 L CA 2.419 57.315 54.840 0.094 0.000 0.744 22 L CB -0.804 41.290 42.059 0.058 0.000 0.895 22 L HN 0.556 nan 8.230 nan 0.000 0.433 23 T N -2.250 112.298 114.554 -0.009 0.000 2.904 23 T HA -0.118 4.311 4.350 0.132 0.000 0.267 23 T C 1.348 175.770 174.700 -0.464 0.000 1.059 23 T CA 1.379 63.304 62.100 -0.292 0.000 1.137 23 T CB -0.283 68.285 68.868 -0.500 0.000 0.879 23 T HN 0.274 nan 8.240 nan 0.000 0.467 24 Y N -1.175 119.149 120.300 0.039 0.000 2.462 24 Y HA 0.359 4.988 4.550 0.132 0.000 0.253 24 Y C 0.423 176.357 175.900 0.058 0.000 1.095 24 Y CA -1.243 56.852 58.100 -0.007 0.000 1.283 24 Y CB 0.299 38.706 38.460 -0.088 0.000 1.138 24 Y HN 0.147 nan 8.280 nan 0.000 0.522 25 Y N 1.763 122.114 120.300 0.086 0.000 2.454 25 Y HA 0.406 5.035 4.550 0.132 0.000 0.345 25 Y C -0.428 175.501 175.900 0.047 0.000 0.970 25 Y CA -1.070 57.065 58.100 0.057 0.000 1.204 25 Y CB 0.606 39.095 38.460 0.049 0.000 1.122 25 Y HN -0.136 nan 8.280 nan 0.000 0.514 26 T N 9.327 123.719 114.554 -0.270 0.000 3.327 26 T HA 0.180 4.610 4.350 0.132 0.000 0.373 26 T C -1.995 172.585 174.700 -0.199 0.000 1.589 26 T CA -1.052 60.911 62.100 -0.229 0.000 1.497 26 T CB 0.776 69.591 68.868 -0.088 0.000 1.032 26 T HN 0.489 nan 8.240 nan 0.000 0.640 27 P HA -0.100 nan 4.420 nan 0.000 0.228 27 P C 0.994 178.291 177.300 -0.005 0.000 1.151 27 P CA 0.931 63.913 63.100 -0.197 0.000 0.770 27 P CB 0.427 31.951 31.700 -0.294 0.000 0.786 28 E N -1.360 118.833 120.200 -0.012 0.000 2.442 28 E HA -0.090 4.339 4.350 0.132 0.000 0.195 28 E C 0.545 177.171 176.600 0.044 0.000 1.030 28 E CA -0.381 56.027 56.400 0.013 0.000 0.869 28 E CB -0.866 28.831 29.700 -0.004 0.000 0.857 28 E HN 0.296 nan 8.360 nan 0.000 0.505 29 Y N 3.060 123.336 120.300 -0.040 0.000 2.717 29 Y HA -0.053 4.576 4.550 0.132 0.000 0.330 29 Y C 0.021 175.855 175.900 -0.110 0.000 1.217 29 Y CA 0.228 58.290 58.100 -0.063 0.000 1.506 29 Y CB 0.390 38.826 38.460 -0.041 0.000 1.268 29 Y HN -0.145 nan 8.280 nan 0.000 0.561 30 E N 4.105 123.803 120.200 -0.837 0.000 2.109 30 E HA 0.175 4.605 4.350 0.132 0.000 0.278 30 E C -0.289 175.615 176.600 -1.160 0.000 0.954 30 E CA -0.659 55.313 56.400 -0.714 0.000 0.779 30 E CB 0.693 30.128 29.700 -0.442 0.000 1.093 30 E HN 0.706 nan 8.360 nan 0.000 0.401 31 T N 0.994 115.061 114.554 -0.811 0.000 2.932 31 T HA 0.206 4.636 4.350 0.132 0.000 0.312 31 T C 0.383 174.886 174.700 -0.328 0.000 1.071 31 T CA -0.454 61.333 62.100 -0.522 0.000 1.128 31 T CB 0.443 69.085 68.868 -0.377 0.000 0.984 31 T HN 0.238 nan 8.240 nan 0.000 0.549 32 L N 1.986 123.109 121.223 -0.167 0.000 2.399 32 L HA 0.339 4.758 4.340 0.132 0.000 0.265 32 L C 1.110 177.936 176.870 -0.074 0.000 1.089 32 L CA -1.006 53.769 54.840 -0.108 0.000 0.802 32 L CB 0.639 42.671 42.059 -0.044 0.000 1.180 32 L HN 0.653 nan 8.230 nan 0.000 0.454 33 D N -0.270 120.093 120.400 -0.061 0.000 2.378 33 D HA -0.096 4.623 4.640 0.132 0.000 0.222 33 D C 1.680 177.961 176.300 -0.032 0.000 0.980 33 D CA 1.178 55.151 54.000 -0.045 0.000 0.907 33 D CB 0.095 40.875 40.800 -0.034 0.000 0.899 33 D HN 0.727 nan 8.370 nan 0.000 0.527 34 T N -2.947 111.595 114.554 -0.020 0.000 3.040 34 T HA 0.047 4.477 4.350 0.132 0.000 0.250 34 T C 0.573 175.273 174.700 0.000 0.000 1.058 34 T CA -0.500 61.599 62.100 -0.002 0.000 0.988 34 T CB 0.520 69.396 68.868 0.013 0.000 0.993 34 T HN -0.239 nan 8.240 nan 0.000 0.519 35 D N 1.570 121.969 120.400 -0.001 0.000 2.372 35 D HA 0.371 5.091 4.640 0.132 0.000 0.243 35 D C -0.386 175.902 176.300 -0.020 0.000 1.121 35 D CA -0.457 53.560 54.000 0.028 0.000 0.898 35 D CB 0.799 41.624 40.800 0.042 0.000 1.202 35 D HN 0.164 nan 8.370 nan 0.000 0.428 36 I N 2.264 122.852 120.570 0.029 0.000 2.315 36 I HA 0.168 4.417 4.170 0.132 0.000 0.291 36 I C -0.079 176.078 176.117 0.067 0.000 1.006 36 I CA -0.197 61.066 61.300 -0.061 0.000 1.265 36 I CB 0.677 38.543 38.000 -0.223 0.000 1.387 36 I HN 0.060 nan 8.210 nan 0.000 0.475 37 L N 6.122 127.262 121.223 -0.139 0.000 2.325 37 L HA 0.871 5.290 4.340 0.132 0.000 0.278 37 L C 0.011 176.758 176.870 -0.205 0.000 1.023 37 L CA -0.745 53.999 54.840 -0.159 0.000 0.811 37 L CB 1.513 43.303 42.059 -0.448 0.000 1.249 37 L HN 0.651 nan 8.230 nan 0.000 0.431 38 A N 2.229 125.144 122.820 0.159 0.000 2.371 38 A HA 0.856 5.256 4.320 0.132 0.000 0.311 38 A C -0.667 177.055 177.584 0.231 0.000 1.068 38 A CA -0.534 51.595 52.037 0.153 0.000 0.744 38 A CB 1.701 20.795 19.000 0.157 0.000 1.239 38 A HN 0.746 nan 8.150 nan 0.000 0.435 39 A N 1.996 124.849 122.820 0.055 0.000 2.267 39 A HA 0.726 5.125 4.320 0.132 0.000 0.315 39 A C -1.105 176.194 177.584 -0.475 0.000 1.297 39 A CA -0.265 51.561 52.037 -0.352 0.000 0.865 39 A CB -0.169 18.427 19.000 -0.673 0.000 1.165 39 A HN 0.622 nan 8.150 nan 0.000 0.513 40 F N 1.270 121.047 119.950 -0.288 0.000 2.443 40 F HA 0.491 5.097 4.527 0.133 0.000 0.335 40 F C 0.958 176.622 175.800 -0.228 0.000 1.104 40 F CA -0.346 57.526 58.000 -0.214 0.000 1.013 40 F CB 1.730 40.629 39.000 -0.168 0.000 1.136 40 F HN 0.597 nan 8.300 nan 0.000 0.470 41 R N 3.563 124.074 120.500 0.019 0.000 2.235 41 R HA 0.508 4.927 4.340 0.132 0.000 0.338 41 R C -1.651 174.664 176.300 0.024 0.000 1.087 41 R CA -0.271 55.828 56.100 -0.003 0.000 0.948 41 R CB 0.371 30.669 30.300 -0.004 0.000 1.099 41 R HN 0.533 nan 8.270 nan 0.000 0.483 42 V N 3.588 123.523 119.914 0.035 0.000 2.407 42 V HA 0.231 4.430 4.120 0.132 0.000 0.278 42 V C -0.096 176.044 176.094 0.077 0.000 1.037 42 V CA -0.427 61.890 62.300 0.028 0.000 0.900 42 V CB 1.675 33.506 31.823 0.013 0.000 0.983 42 V HN 0.709 nan 8.190 nan 0.000 0.459 43 S N 7.294 123.024 115.700 0.051 0.000 2.577 43 S HA 0.459 5.008 4.470 0.132 0.000 0.294 43 S C -2.531 172.103 174.600 0.057 0.000 1.161 43 S CA -0.998 57.239 58.200 0.062 0.000 1.143 43 S CB 1.209 64.438 63.200 0.048 0.000 0.991 43 S HN 0.579 nan 8.310 nan 0.000 0.475 44 P HA 0.214 nan 4.420 nan 0.000 0.276 44 P C -0.348 176.967 177.300 0.025 0.000 1.252 44 P CA -0.690 62.436 63.100 0.043 0.000 0.802 44 P CB 0.488 32.215 31.700 0.044 0.000 1.035 45 Q N 1.425 121.223 119.800 -0.003 0.000 2.373 45 Q HA 0.194 4.614 4.340 0.132 0.000 0.255 45 Q C -1.919 174.078 176.000 -0.005 0.000 0.980 45 Q CA -1.535 54.258 55.803 -0.016 0.000 0.882 45 Q CB -0.613 28.097 28.738 -0.047 0.000 1.249 45 Q HN 0.371 nan 8.270 nan 0.000 0.438 46 P HA -0.019 nan 4.420 nan 0.000 0.266 46 P C 0.449 177.745 177.300 -0.006 0.000 1.195 46 P CA 0.771 63.872 63.100 0.003 0.000 0.768 46 P CB 0.512 32.212 31.700 -0.000 0.000 0.838 47 G N 1.161 109.960 108.800 -0.002 0.000 2.194 47 G HA2 -0.178 3.861 3.960 0.132 0.000 0.236 47 G HA3 -0.178 3.861 3.960 0.132 0.000 0.236 47 G C -0.205 174.686 174.900 -0.015 0.000 0.987 47 G CA -0.127 44.967 45.100 -0.010 0.000 0.635 47 G HN 0.537 nan 8.290 nan 0.000 0.520 48 V N 2.655 122.560 119.914 -0.015 0.000 2.328 48 V HA 0.516 4.715 4.120 0.132 0.000 0.278 48 V C -1.627 174.440 176.094 -0.045 0.000 1.021 48 V CA -1.561 60.724 62.300 -0.024 0.000 0.838 48 V CB 1.510 33.324 31.823 -0.015 0.000 0.999 48 V HN 0.167 nan 8.190 nan 0.000 0.447 49 P HA 0.251 nan 4.420 nan 0.000 0.274 49 P C -1.894 175.261 177.300 -0.241 0.000 1.237 49 P CA -1.543 61.478 63.100 -0.132 0.000 0.793 49 P CB 0.273 31.903 31.700 -0.117 0.000 0.977 50 P HA -0.205 nan 4.420 nan 0.000 0.215 50 P C 0.918 177.920 177.300 -0.497 0.000 1.157 50 P CA 1.732 64.424 63.100 -0.679 0.000 0.868 50 P CB 0.087 30.983 31.700 -1.341 0.000 0.788 51 E N -0.009 119.884 120.200 -0.511 0.000 2.118 51 E HA -0.208 4.222 4.350 0.132 0.000 0.195 51 E C 2.093 178.449 176.600 -0.406 0.000 0.992 51 E CA 1.295 57.277 56.400 -0.696 0.000 0.804 51 E CB -0.770 28.463 29.700 -0.778 0.000 0.741 51 E HN 0.318 nan 8.360 nan 0.000 0.458 52 E N 0.544 120.610 120.200 -0.224 0.000 2.107 52 E HA -0.011 4.418 4.350 0.132 0.000 0.191 52 E C 1.851 178.431 176.600 -0.034 0.000 0.982 52 E CA 1.223 57.582 56.400 -0.069 0.000 0.809 52 E CB -0.360 29.330 29.700 -0.017 0.000 0.756 52 E HN 0.195 nan 8.360 nan 0.000 0.459 53 A N 0.365 123.132 122.820 -0.087 0.000 1.877 53 A HA -0.036 4.363 4.320 0.132 0.000 0.216 53 A C 2.498 180.015 177.584 -0.111 0.000 1.186 53 A CA 1.853 53.858 52.037 -0.054 0.000 0.620 53 A CB -1.435 17.519 19.000 -0.077 0.000 0.822 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 G N -0.553 108.150 108.800 -0.163 0.000 2.440 54 G HA2 -0.022 4.017 3.960 0.132 0.000 0.218 54 G HA3 -0.022 4.017 3.960 0.132 0.000 0.218 54 G C 1.714 176.551 174.900 -0.105 0.000 1.154 54 G CA 1.526 46.542 45.100 -0.140 0.000 0.767 54 G HN 0.836 nan 8.290 nan 0.000 0.552 55 A N 0.953 123.738 122.820 -0.058 0.000 1.930 55 A HA 0.347 4.747 4.320 0.132 0.000 0.217 55 A C 2.775 180.232 177.584 -0.211 0.000 1.175 55 A CA 2.060 54.107 52.037 0.016 0.000 0.627 55 A CB -0.608 18.487 19.000 0.159 0.000 0.815 55 A HN 0.721 nan 8.150 nan 0.000 0.443 56 A N -0.532 122.180 122.820 -0.180 0.000 1.898 56 A HA 0.042 4.442 4.320 0.132 0.000 0.216 56 A C 2.204 179.419 177.584 -0.615 0.000 1.181 56 A CA 1.624 53.434 52.037 -0.378 0.000 0.620 56 A CB -0.895 18.094 19.000 -0.018 0.000 0.819 56 A HN 0.349 nan 8.150 nan 0.000 0.442 57 V N -0.020 119.633 119.914 -0.435 0.000 2.287 57 V HA -0.274 3.925 4.120 0.132 0.000 0.248 57 V C 3.056 178.867 176.094 -0.473 0.000 1.053 57 V CA 2.057 64.047 62.300 -0.515 0.000 1.027 57 V CB -1.212 30.277 31.823 -0.556 0.000 0.646 57 V HN 0.615 nan 8.190 nan 0.000 0.447 58 A N -0.255 122.340 122.820 -0.374 0.000 1.898 58 A HA -0.062 4.338 4.320 0.132 0.000 0.216 58 A C 2.404 179.720 177.584 -0.446 0.000 1.181 58 A CA 2.042 53.914 52.037 -0.276 0.000 0.620 58 A CB -0.741 18.180 19.000 -0.131 0.000 0.819 58 A HN 0.558 nan 8.150 nan 0.000 0.442 59 A N -0.458 121.786 122.820 -0.961 0.000 1.855 59 A HA -0.109 4.291 4.320 0.132 0.000 0.215 59 A C 1.876 178.935 177.584 -0.875 0.000 1.191 59 A CA 1.561 52.675 52.037 -1.539 0.000 0.613 59 A CB -0.470 16.934 19.000 -2.660 0.000 0.829 59 A HN 0.397 nan 8.150 nan 0.000 0.442 60 E N 0.676 120.379 120.200 -0.829 0.000 2.265 60 E HA -0.108 4.321 4.350 0.132 0.000 0.196 60 E C 1.707 178.131 176.600 -0.293 0.000 0.996 60 E CA 1.318 57.388 56.400 -0.551 0.000 0.832 60 E CB -0.317 28.964 29.700 -0.698 0.000 0.756 60 E HN 0.716 nan 8.360 nan 0.000 0.491 61 S N -1.039 114.528 115.700 -0.222 0.000 2.575 61 S HA 0.211 4.761 4.470 0.132 0.000 0.237 61 S C 0.975 175.603 174.600 0.046 0.000 0.975 61 S CA 0.185 58.367 58.200 -0.031 0.000 0.960 61 S CB 0.245 63.503 63.200 0.098 0.000 0.822 61 S HN 0.153 nan 8.310 nan 0.000 0.472 62 S N 1.251 116.929 115.700 -0.036 0.000 4.020 62 S HA 0.372 4.921 4.470 0.132 0.000 0.201 62 S C 1.023 175.609 174.600 -0.023 0.000 1.194 62 S CA 0.349 58.566 58.200 0.027 0.000 1.383 62 S CB -0.146 63.137 63.200 0.138 0.000 1.745 62 S HN 0.430 nan 8.310 nan 0.000 0.739 63 T N -0.116 114.454 114.554 0.027 0.000 5.220 63 T HA 0.512 4.942 4.350 0.132 0.000 0.259 63 T C 1.307 175.986 174.700 -0.035 0.000 0.811 63 T CA 0.530 62.656 62.100 0.044 0.000 1.845 63 T CB -1.541 67.416 68.868 0.147 0.000 1.646 63 T HN 2.371 nan 8.240 nan 0.000 0.298 64 G N 0.950 109.776 108.800 0.044 0.000 3.144 64 G HA2 0.129 4.168 3.960 0.132 0.000 0.247 64 G HA3 0.129 4.168 3.960 0.132 0.000 0.247 64 G C -0.192 174.765 174.900 0.096 0.000 0.899 64 G CA 0.020 45.097 45.100 -0.039 0.000 0.822 64 G HN 1.091 nan 8.290 nan 0.000 0.362 65 T N 2.905 117.567 114.554 0.179 0.000 2.876 65 T HA 0.587 5.017 4.350 0.132 0.000 0.289 65 T C 1.492 176.266 174.700 0.124 0.000 1.014 65 T CA 0.047 62.221 62.100 0.124 0.000 0.986 65 T CB 0.638 69.499 68.868 -0.011 0.000 1.021 65 T HN 1.373 nan 8.240 nan 0.000 0.458 66 W N 3.447 124.798 121.300 0.086 0.000 2.421 66 W HA 0.160 4.899 4.660 0.132 0.000 0.270 66 W C 0.130 176.665 176.519 0.026 0.000 1.233 66 W CA 0.551 57.925 57.345 0.049 0.000 1.226 66 W CB -1.012 28.479 29.460 0.052 0.000 1.121 66 W HN 0.628 nan 8.180 nan 0.000 0.579 67 T N 0.728 114.739 114.554 -0.906 0.000 2.900 67 T HA 0.320 4.749 4.350 0.132 0.000 0.303 67 T C -0.485 173.937 174.700 -0.464 0.000 1.142 67 T CA -0.380 61.209 62.100 -0.851 0.000 1.007 67 T CB 1.860 69.777 68.868 -1.586 0.000 1.156 67 T HN -0.217 nan 8.240 nan 0.000 0.490 68 T N 2.639 117.025 114.554 -0.281 0.000 2.916 68 T HA 0.478 4.908 4.350 0.132 0.000 0.303 68 T C -0.018 174.601 174.700 -0.135 0.000 1.025 68 T CA -0.331 61.678 62.100 -0.151 0.000 1.142 68 T CB 0.208 69.028 68.868 -0.081 0.000 0.947 68 T HN 0.638 nan 8.240 nan 0.000 0.544 69 V N 2.500 122.352 119.914 -0.103 0.000 2.656 69 V HA 0.443 4.643 4.120 0.132 0.000 0.307 69 V C 1.087 177.134 176.094 -0.078 0.000 1.051 69 V CA -1.276 60.962 62.300 -0.104 0.000 0.893 69 V CB 1.499 33.208 31.823 -0.189 0.000 0.999 69 V HN 1.062 nan 8.190 nan 0.000 0.426 70 W N 2.763 124.038 121.300 -0.042 0.000 2.421 70 W HA -0.139 4.601 4.660 0.132 0.000 0.270 70 W C 1.355 177.861 176.519 -0.021 0.000 1.233 70 W CA 1.646 58.974 57.345 -0.029 0.000 1.226 70 W CB -1.548 27.897 29.460 -0.024 0.000 1.121 70 W HN 0.785 nan 8.180 nan 0.000 0.579 71 T N -1.554 112.455 114.554 -0.909 0.000 3.035 71 T HA -0.169 4.260 4.350 0.132 0.000 0.268 71 T C 1.152 175.646 174.700 -0.343 0.000 1.109 71 T CA 1.425 63.014 62.100 -0.853 0.000 1.119 71 T CB -0.536 67.758 68.868 -0.956 0.000 0.900 71 T HN -0.084 nan 8.240 nan 0.000 0.503 72 D N 1.967 122.236 120.400 -0.218 0.000 2.218 72 D HA 0.006 4.725 4.640 0.132 0.000 0.204 72 D C 2.232 178.504 176.300 -0.046 0.000 0.976 72 D CA 1.185 55.121 54.000 -0.106 0.000 0.853 72 D CB -0.746 40.015 40.800 -0.065 0.000 0.939 72 D HN 0.617 nan 8.370 nan 0.000 0.481 73 G N -0.030 108.762 108.800 -0.013 0.000 2.744 73 G HA2 -0.055 3.984 3.960 0.132 0.000 0.211 73 G HA3 -0.055 3.984 3.960 0.132 0.000 0.211 73 G C 1.534 176.456 174.900 0.037 0.000 1.143 73 G CA -0.108 45.013 45.100 0.034 0.000 0.788 73 G HN 0.255 nan 8.290 nan 0.000 0.534 74 L N 0.647 121.871 121.223 0.001 0.000 2.341 74 L HA 0.134 4.554 4.340 0.132 0.000 0.214 74 L C 1.460 178.333 176.870 0.005 0.000 1.115 74 L CA 0.764 55.609 54.840 0.009 0.000 0.820 74 L CB -0.318 41.723 42.059 -0.031 0.000 0.944 74 L HN 0.235 nan 8.230 nan 0.000 0.452 75 T N -3.363 111.190 114.554 -0.001 0.000 2.718 75 T HA 0.262 4.691 4.350 0.132 0.000 0.267 75 T C -0.462 174.272 174.700 0.058 0.000 0.957 75 T CA -0.674 61.448 62.100 0.036 0.000 1.025 75 T CB 1.510 70.402 68.868 0.041 0.000 1.355 75 T HN -0.141 nan 8.240 nan 0.000 0.572 76 N N 0.596 119.361 118.700 0.108 0.000 2.706 76 N HA 0.238 5.057 4.740 0.132 0.000 0.240 76 N C 0.055 175.642 175.510 0.129 0.000 1.039 76 N CA -0.727 52.370 53.050 0.077 0.000 0.888 76 N CB 0.204 38.717 38.487 0.044 0.000 1.128 76 N HN 0.420 nan 8.380 nan 0.000 0.512 77 L N 2.181 123.464 121.223 0.100 0.000 2.456 77 L HA 0.049 4.469 4.340 0.132 0.000 0.224 77 L C 1.195 178.095 176.870 0.051 0.000 1.148 77 L CA 1.126 56.042 54.840 0.128 0.000 0.825 77 L CB -0.568 41.530 42.059 0.065 0.000 0.937 77 L HN 0.534 nan 8.230 nan 0.000 0.450 78 D N -1.077 119.311 120.400 -0.020 0.000 2.224 78 D HA -0.150 4.569 4.640 0.132 0.000 0.205 78 D C 2.316 178.543 176.300 -0.121 0.000 0.965 78 D CA 0.500 54.451 54.000 -0.081 0.000 0.852 78 D CB 0.091 40.843 40.800 -0.080 0.000 0.947 78 D HN 0.164 nan 8.370 nan 0.000 0.494 79 R N -0.754 119.639 120.500 -0.179 0.000 2.276 79 R HA -0.072 4.347 4.340 0.132 0.000 0.203 79 R C 0.575 176.511 176.300 -0.608 0.000 1.017 79 R CA 0.886 56.757 56.100 -0.383 0.000 1.010 79 R CB 0.048 30.062 30.300 -0.477 0.000 0.900 79 R HN 0.269 nan 8.270 nan 0.000 0.469 80 Y N 0.362 120.647 120.300 -0.027 0.000 2.445 80 Y HA 0.179 4.808 4.550 0.132 0.000 0.247 80 Y C -0.006 175.893 175.900 -0.002 0.000 1.129 80 Y CA -0.521 57.565 58.100 -0.022 0.000 1.251 80 Y CB 0.466 38.906 38.460 -0.033 0.000 1.176 80 Y HN -0.048 nan 8.280 nan 0.000 0.522 81 K N 0.519 120.967 120.400 0.079 0.000 2.154 81 K HA 0.538 4.938 4.320 0.132 0.000 0.264 81 K C 0.560 177.188 176.600 0.046 0.000 1.008 81 K CA -0.417 55.931 56.287 0.103 0.000 0.937 81 K CB 0.920 33.445 32.500 0.041 0.000 1.002 81 K HN 0.073 nan 8.250 nan 0.000 0.469 82 G N 1.760 110.617 108.800 0.095 0.000 2.444 82 G HA2 0.313 4.352 3.960 0.132 0.000 0.268 82 G HA3 0.313 4.352 3.960 0.132 0.000 0.268 82 G C -0.940 173.911 174.900 -0.082 0.000 1.203 82 G CA -0.911 44.130 45.100 -0.097 0.000 0.835 82 G HN 0.586 nan 8.290 nan 0.000 0.543 83 R N 0.561 120.936 120.500 -0.208 0.000 2.483 83 R HA 0.271 4.690 4.340 0.132 0.000 0.303 83 R C -0.862 175.439 176.300 0.002 0.000 0.987 83 R CA -0.595 55.423 56.100 -0.138 0.000 0.881 83 R CB 1.613 31.669 30.300 -0.408 0.000 1.177 83 R HN 0.562 nan 8.270 nan 0.000 0.451 84 C N 6.031 125.374 119.300 0.072 0.000 2.520 84 C HA 0.157 4.696 4.460 0.132 0.000 0.369 84 C C 1.205 176.311 174.990 0.192 0.000 1.244 84 C CA -0.444 58.651 59.018 0.129 0.000 1.677 84 C CB -1.178 26.664 27.740 0.169 0.000 2.324 84 C HN 0.968 nan 8.230 nan 0.000 0.557 85 Y N 2.825 123.231 120.300 0.176 0.000 2.462 85 Y HA 0.443 5.073 4.550 0.132 0.000 0.261 85 Y C 0.825 176.900 175.900 0.291 0.000 1.146 85 Y CA -0.037 58.166 58.100 0.172 0.000 1.283 85 Y CB -0.453 38.161 38.460 0.255 0.000 1.090 85 Y HN 0.790 nan 8.280 nan 0.000 0.526 86 H N -0.031 118.985 119.070 -0.091 0.000 3.112 86 H HA 0.559 5.194 4.556 0.132 0.000 0.347 86 H C -2.022 173.438 175.328 0.220 0.000 1.188 86 H CA -0.945 55.135 56.048 0.054 0.000 1.240 86 H CB 1.988 31.670 29.762 -0.132 0.000 1.920 86 H HN 0.095 nan 8.280 nan 0.000 0.535 87 I N 3.734 124.090 120.570 -0.358 0.000 2.569 87 I HA 0.207 4.457 4.170 0.132 0.000 0.290 87 I C -0.946 175.005 176.117 -0.276 0.000 1.088 87 I CA -0.551 60.640 61.300 -0.182 0.000 1.047 87 I CB 2.376 40.313 38.000 -0.105 0.000 1.237 87 I HN 0.558 nan 8.210 nan 0.000 0.421 88 E N 6.705 126.899 120.200 -0.009 0.000 2.292 88 E HA 0.582 5.011 4.350 0.132 0.000 0.272 88 E C -2.970 173.738 176.600 0.180 0.000 0.881 88 E CA -2.188 54.262 56.400 0.083 0.000 0.754 88 E CB 2.554 32.333 29.700 0.132 0.000 1.201 88 E HN 0.107 nan 8.360 nan 0.000 0.425 89 P HA 0.004 nan 4.420 nan 0.000 0.269 89 P C -0.682 176.555 177.300 -0.105 0.000 1.215 89 P CA -0.350 62.694 63.100 -0.094 0.000 0.780 89 P CB 0.695 32.362 31.700 -0.054 0.000 0.898 90 V N 2.326 122.109 119.914 -0.218 0.000 2.465 90 V HA 0.427 4.626 4.120 0.132 0.000 0.279 90 V C 0.551 176.588 176.094 -0.095 0.000 1.045 90 V CA -0.579 61.657 62.300 -0.107 0.000 0.938 90 V CB 0.811 32.571 31.823 -0.105 0.000 0.986 90 V HN 0.639 nan 8.190 nan 0.000 0.467 91 A N 3.944 126.739 122.820 -0.043 0.000 2.409 91 A HA 0.574 4.973 4.320 0.132 0.000 0.262 91 A C 1.375 178.941 177.584 -0.031 0.000 1.113 91 A CA 0.475 52.492 52.037 -0.034 0.000 0.790 91 A CB -0.091 18.901 19.000 -0.014 0.000 1.046 91 A HN 2.093 nan 8.150 nan 0.000 0.496 92 G N 0.910 109.690 108.800 -0.033 0.000 2.162 92 G HA2 -0.181 3.858 3.960 0.132 0.000 0.260 92 G HA3 -0.181 3.858 3.960 0.132 0.000 0.260 92 G C 0.043 174.925 174.900 -0.030 0.000 0.976 92 G CA 0.781 45.867 45.100 -0.024 0.000 0.655 92 G HN 1.051 nan 8.290 nan 0.000 0.533 93 E N -0.159 120.010 120.200 -0.052 0.000 2.263 93 E HA 0.679 5.108 4.350 0.132 0.000 0.264 93 E C -0.340 176.215 176.600 -0.075 0.000 0.923 93 E CA -0.973 55.393 56.400 -0.057 0.000 0.802 93 E CB 1.228 30.887 29.700 -0.070 0.000 1.228 93 E HN 0.185 nan 8.360 nan 0.000 0.417 94 E N 2.023 122.190 120.200 -0.056 0.000 2.175 94 E HA 0.331 4.760 4.350 0.132 0.000 0.278 94 E C -0.863 175.700 176.600 -0.062 0.000 0.969 94 E CA -0.307 56.062 56.400 -0.052 0.000 0.796 94 E CB 0.577 30.263 29.700 -0.023 0.000 1.104 94 E HN 0.529 nan 8.360 nan 0.000 0.395 95 N N 2.850 121.507 118.700 -0.072 0.000 2.705 95 N HA -0.271 4.548 4.740 0.132 0.000 0.255 95 N C -1.607 173.865 175.510 -0.064 0.000 1.008 95 N CA 1.256 54.292 53.050 -0.023 0.000 0.742 95 N CB -0.679 37.834 38.487 0.044 0.000 0.906 95 N HN 0.620 nan 8.380 nan 0.000 0.541 96 Q N 0.775 120.387 119.800 -0.314 0.000 2.289 96 Q HA 0.487 4.906 4.340 0.132 0.000 0.270 96 Q C -1.536 174.124 176.000 -0.567 0.000 1.038 96 Q CA -0.703 54.954 55.803 -0.244 0.000 0.812 96 Q CB 1.024 29.685 28.738 -0.129 0.000 1.300 96 Q HN 0.286 nan 8.270 nan 0.000 0.427 97 Y N 1.690 121.978 120.300 -0.020 0.000 2.605 97 Y HA 0.530 5.160 4.550 0.132 0.000 0.343 97 Y C -0.273 175.602 175.900 -0.041 0.000 1.036 97 Y CA -1.119 56.964 58.100 -0.027 0.000 1.065 97 Y CB 1.516 39.948 38.460 -0.048 0.000 1.288 97 Y HN 0.461 nan 8.280 nan 0.000 0.481 98 I N 2.223 122.856 120.570 0.105 0.000 2.330 98 I HA 0.264 4.513 4.170 0.132 0.000 0.289 98 I C -0.751 175.325 176.117 -0.067 0.000 1.001 98 I CA -0.624 60.652 61.300 -0.040 0.000 1.193 98 I CB 0.477 38.447 38.000 -0.049 0.000 1.345 98 I HN 0.568 nan 8.210 nan 0.000 0.461 99 C N 6.952 126.185 119.300 -0.111 0.000 2.329 99 C HA 0.498 5.038 4.460 0.132 0.000 0.329 99 C C -0.160 174.743 174.990 -0.144 0.000 1.275 99 C CA -0.730 58.255 59.018 -0.056 0.000 1.726 99 C CB 0.300 28.026 27.740 -0.023 0.000 2.291 99 C HN 0.511 nan 8.230 nan 0.000 0.514 100 Y N 1.805 122.063 120.300 -0.070 0.000 2.335 100 Y HA 0.557 5.186 4.550 0.132 0.000 0.339 100 Y C 0.276 176.031 175.900 -0.242 0.000 0.987 100 Y CA -0.395 57.609 58.100 -0.158 0.000 1.140 100 Y CB 0.939 39.092 38.460 -0.511 0.000 1.173 100 Y HN 0.416 nan 8.280 nan 0.000 0.486 101 V N 2.964 122.998 119.914 0.200 0.000 2.555 101 V HA 0.833 5.033 4.120 0.132 0.000 0.302 101 V C -0.296 175.881 176.094 0.138 0.000 1.038 101 V CA -1.076 61.291 62.300 0.113 0.000 0.887 101 V CB 1.647 33.473 31.823 0.006 0.000 0.991 101 V HN 0.837 nan 8.190 nan 0.000 0.434 102 A N 3.857 126.693 122.820 0.027 0.000 2.318 102 A HA 0.872 5.271 4.320 0.132 0.000 0.324 102 A C -1.520 175.873 177.584 -0.319 0.000 1.170 102 A CA -0.402 51.616 52.037 -0.032 0.000 0.810 102 A CB 0.720 19.743 19.000 0.038 0.000 1.198 102 A HN 0.721 nan 8.150 nan 0.000 0.484 103 Y N 2.046 122.433 120.300 0.144 0.000 2.364 103 Y HA 0.467 5.096 4.550 0.132 0.000 0.340 103 Y C -2.364 173.632 175.900 0.160 0.000 0.975 103 Y CA -2.465 55.732 58.100 0.162 0.000 1.089 103 Y CB 1.728 40.382 38.460 0.323 0.000 1.192 103 Y HN 0.483 nan 8.280 nan 0.000 0.454 104 P HA -0.017 nan 4.420 nan 0.000 0.269 104 P C 0.724 178.152 177.300 0.213 0.000 1.209 104 P CA -0.251 62.928 63.100 0.132 0.000 0.776 104 P CB 0.950 32.656 31.700 0.010 0.000 0.876 105 L N 2.789 124.102 121.223 0.150 0.000 2.079 105 L HA -0.199 4.221 4.340 0.132 0.000 0.210 105 L C 1.245 178.225 176.870 0.183 0.000 1.081 105 L CA 2.089 57.025 54.840 0.160 0.000 0.752 105 L CB -1.177 40.930 42.059 0.080 0.000 0.896 105 L HN 0.266 nan 8.230 nan 0.000 0.433 106 D N -0.726 119.739 120.400 0.107 0.000 2.384 106 D HA -0.127 4.592 4.640 0.132 0.000 0.222 106 D C 2.112 178.456 176.300 0.073 0.000 0.976 106 D CA 0.848 54.911 54.000 0.106 0.000 0.915 106 D CB -0.095 40.771 40.800 0.109 0.000 0.896 106 D HN 0.413 nan 8.370 nan 0.000 0.523 107 L N -0.928 120.251 121.223 -0.073 0.000 2.418 107 L HA 0.061 4.481 4.340 0.132 0.000 0.218 107 L C 0.194 176.732 176.870 -0.553 0.000 1.125 107 L CA 0.257 54.869 54.840 -0.380 0.000 0.835 107 L CB -0.084 41.535 42.059 -0.733 0.000 0.953 107 L HN -0.108 nan 8.230 nan 0.000 0.454 108 F N -0.307 119.604 119.950 -0.066 0.000 2.450 108 F HA 0.310 4.917 4.527 0.132 0.000 0.332 108 F C 0.650 176.476 175.800 0.043 0.000 1.093 108 F CA -1.027 56.928 58.000 -0.075 0.000 1.003 108 F CB 0.987 39.781 39.000 -0.342 0.000 1.151 108 F HN -0.183 nan 8.300 nan 0.000 0.474 109 E N 1.807 122.169 120.200 0.270 0.000 2.290 109 E HA 0.124 4.553 4.350 0.132 0.000 0.277 109 E C -0.788 175.961 176.600 0.249 0.000 1.035 109 E CA -0.623 55.893 56.400 0.194 0.000 0.873 109 E CB 0.583 30.352 29.700 0.115 0.000 1.029 109 E HN 0.522 nan 8.360 nan 0.000 0.419 110 E N 2.414 122.700 120.200 0.143 0.000 2.529 110 E HA 0.116 4.545 4.350 0.132 0.000 0.259 110 E C 0.906 177.292 176.600 -0.356 0.000 0.966 110 E CA 1.348 57.724 56.400 -0.041 0.000 0.937 110 E CB 0.439 30.104 29.700 -0.057 0.000 0.923 110 E HN 0.810 nan 8.360 nan 0.000 0.468 111 G N 2.706 110.881 108.800 -1.041 0.000 2.166 111 G HA2 -0.343 3.697 3.960 0.132 0.000 0.260 111 G HA3 -0.343 3.697 3.960 0.132 0.000 0.260 111 G C 0.325 174.867 174.900 -0.597 0.000 0.986 111 G CA 0.582 44.829 45.100 -1.422 0.000 0.683 111 G HN 0.552 nan 8.290 nan 0.000 0.527 112 S N -0.525 115.066 115.700 -0.182 0.000 2.528 112 S HA 0.533 5.083 4.470 0.132 0.000 0.303 112 S C 1.509 176.249 174.600 0.234 0.000 1.123 112 S CA 0.110 58.379 58.200 0.115 0.000 1.138 112 S CB 1.255 64.513 63.200 0.097 0.000 0.984 112 S HN 0.528 nan 8.310 nan 0.000 0.474 113 V N 4.865 124.888 119.914 0.182 0.000 2.407 113 V HA -0.136 4.064 4.120 0.132 0.000 0.248 113 V C 2.577 178.493 176.094 -0.297 0.000 1.055 113 V CA 2.513 64.663 62.300 -0.250 0.000 1.049 113 V CB -0.993 30.462 31.823 -0.614 0.000 0.662 113 V HN 0.853 nan 8.190 nan 0.000 0.455 114 T N 0.035 114.558 114.554 -0.051 0.000 2.665 114 T HA -0.277 4.152 4.350 0.132 0.000 0.268 114 T C 1.898 176.658 174.700 0.099 0.000 1.035 114 T CA 2.063 64.210 62.100 0.079 0.000 1.151 114 T CB -0.491 68.464 68.868 0.145 0.000 0.862 114 T HN 0.578 nan 8.240 nan 0.000 0.438 115 N N 0.400 119.170 118.700 0.117 0.000 2.216 115 N HA -0.050 4.769 4.740 0.132 0.000 0.183 115 N C 2.106 177.746 175.510 0.217 0.000 1.017 115 N CA 0.906 54.047 53.050 0.151 0.000 0.861 115 N CB -0.201 38.381 38.487 0.159 0.000 0.986 115 N HN 0.401 nan 8.380 nan 0.000 0.428 116 M N -0.157 119.576 119.600 0.222 0.000 2.080 116 M HA -0.185 4.374 4.480 0.132 0.000 0.260 116 M C 1.387 177.832 176.300 0.243 0.000 1.068 116 M CA 1.556 56.997 55.300 0.235 0.000 1.109 116 M CB -0.141 32.452 32.600 -0.012 0.000 1.342 116 M HN 0.035 nan 8.290 nan 0.000 0.405 117 F N 0.447 120.402 119.950 0.008 0.000 2.146 117 F HA -0.111 4.495 4.527 0.132 0.000 0.298 117 F C 2.594 178.402 175.800 0.013 0.000 1.096 117 F CA 1.565 59.549 58.000 -0.026 0.000 1.275 117 F CB -1.587 37.364 39.000 -0.082 0.000 1.008 117 F HN 0.193 nan 8.300 nan 0.000 0.480 118 T N -0.604 114.084 114.554 0.224 0.000 2.684 118 T HA -0.171 4.258 4.350 0.132 0.000 0.267 118 T C 2.318 177.066 174.700 0.079 0.000 1.036 118 T CA 1.836 64.011 62.100 0.125 0.000 1.148 118 T CB -0.463 68.463 68.868 0.096 0.000 0.863 118 T HN 0.149 nan 8.240 nan 0.000 0.436 119 S N 1.006 116.746 115.700 0.065 0.000 2.356 119 S HA 0.023 4.573 4.470 0.132 0.000 0.223 119 S C 2.072 176.635 174.600 -0.061 0.000 1.032 119 S CA 1.010 59.182 58.200 -0.046 0.000 1.005 119 S CB -0.337 62.753 63.200 -0.182 0.000 0.867 119 S HN 0.435 nan 8.310 nan 0.000 0.449 120 I N -0.039 120.537 120.570 0.010 0.000 2.400 120 I HA 0.044 4.293 4.170 0.132 0.000 0.248 120 I C 1.764 178.012 176.117 0.218 0.000 1.109 120 I CA 0.835 62.136 61.300 0.002 0.000 1.425 120 I CB 0.010 38.021 38.000 0.018 0.000 1.094 120 I HN 0.133 nan 8.210 nan 0.000 0.425 121 V N 0.521 120.542 119.914 0.177 0.000 3.528 121 V HA 0.237 4.436 4.120 0.132 0.000 0.294 121 V C 1.932 178.080 176.094 0.089 0.000 1.404 121 V CA 0.630 63.036 62.300 0.177 0.000 1.065 121 V CB 0.623 32.388 31.823 -0.097 0.000 0.904 121 V HN 0.419 nan 8.190 nan 0.000 0.435 122 G N 0.297 109.149 108.800 0.087 0.000 2.484 122 G HA2 -0.206 3.834 3.960 0.132 0.000 0.218 122 G HA3 -0.206 3.834 3.960 0.132 0.000 0.218 122 G C 1.208 176.157 174.900 0.082 0.000 1.130 122 G CA 1.099 46.236 45.100 0.062 0.000 0.784 122 G HN 0.567 nan 8.290 nan 0.000 0.543 123 N N -1.210 117.557 118.700 0.112 0.000 2.486 123 N HA -0.046 4.774 4.740 0.132 0.000 0.242 123 N C 2.182 177.770 175.510 0.129 0.000 1.083 123 N CA 0.825 53.934 53.050 0.099 0.000 0.844 123 N CB 0.114 38.626 38.487 0.041 0.000 1.527 123 N HN -0.013 nan 8.380 nan 0.000 0.462 124 V N 0.144 120.123 119.914 0.107 0.000 2.278 124 V HA -0.219 3.980 4.120 0.132 0.000 0.251 124 V C 1.717 177.845 176.094 0.057 0.000 1.062 124 V CA 1.652 63.947 62.300 -0.009 0.000 1.038 124 V CB -1.389 30.291 31.823 -0.238 0.000 0.646 124 V HN 0.112 nan 8.190 nan 0.000 0.447 125 F N 2.443 122.411 119.950 0.029 0.000 2.346 125 F HA 0.018 4.624 4.527 0.132 0.000 0.301 125 F C 2.324 178.220 175.800 0.161 0.000 1.070 125 F CA 1.409 59.455 58.000 0.077 0.000 1.407 125 F CB -1.086 37.942 39.000 0.047 0.000 1.072 125 F HN 0.314 nan 8.300 nan 0.000 0.543 126 G N -1.853 107.114 108.800 0.279 0.000 3.088 126 G HA2 -0.054 3.985 3.960 0.132 0.000 0.217 126 G HA3 -0.054 3.985 3.960 0.132 0.000 0.217 126 G C 0.198 175.216 174.900 0.195 0.000 1.159 126 G CA -0.292 44.933 45.100 0.208 0.000 0.760 126 G HN 0.120 nan 8.290 nan 0.000 0.550 127 F N 2.115 122.076 119.950 0.018 0.000 2.602 127 F HA 0.184 4.791 4.527 0.132 0.000 0.385 127 F C 1.661 177.459 175.800 -0.003 0.000 1.063 127 F CA -0.520 57.476 58.000 -0.006 0.000 1.233 127 F CB 0.803 39.775 39.000 -0.047 0.000 1.067 127 F HN -0.006 nan 8.300 nan 0.000 0.564 128 K N 3.967 124.047 120.400 -0.533 0.000 2.074 128 K HA -0.197 4.203 4.320 0.132 0.000 0.209 128 K C 2.021 178.351 176.600 -0.451 0.000 1.048 128 K CA 1.628 57.651 56.287 -0.441 0.000 0.926 128 K CB -0.277 31.970 32.500 -0.422 0.000 0.713 128 K HN 0.719 nan 8.250 nan 0.000 0.444 129 A N 1.028 123.384 122.820 -0.773 0.000 2.172 129 A HA -0.005 4.394 4.320 0.132 0.000 0.216 129 A C 0.830 178.337 177.584 -0.128 0.000 1.154 129 A CA 0.699 52.511 52.037 -0.376 0.000 0.701 129 A CB -0.323 18.500 19.000 -0.294 0.000 0.789 129 A HN 0.113 nan 8.150 nan 0.000 0.465 130 L N -1.279 119.894 121.223 -0.082 0.000 2.322 130 L HA 0.404 4.823 4.340 0.132 0.000 0.279 130 L C 1.505 178.374 176.870 -0.002 0.000 1.036 130 L CA -0.590 54.254 54.840 0.006 0.000 0.807 130 L CB 1.421 43.508 42.059 0.046 0.000 1.226 130 L HN 0.247 nan 8.230 nan 0.000 0.433 131 R N 1.815 122.325 120.500 0.017 0.000 2.189 131 R HA 0.346 4.765 4.340 0.132 0.000 0.203 131 R C 0.064 176.406 176.300 0.071 0.000 1.012 131 R CA 0.738 56.851 56.100 0.023 0.000 1.015 131 R CB 0.573 30.884 30.300 0.019 0.000 0.938 131 R HN 0.805 nan 8.270 nan 0.000 0.472 132 A N 0.278 123.161 122.820 0.106 0.000 2.586 132 A HA 0.564 4.963 4.320 0.132 0.000 0.291 132 A C -2.159 175.489 177.584 0.108 0.000 1.062 132 A CA -0.670 51.511 52.037 0.240 0.000 0.666 132 A CB 1.482 20.603 19.000 0.202 0.000 1.281 132 A HN 0.097 nan 8.150 nan 0.000 0.421 133 L N 0.208 121.446 121.223 0.025 0.000 2.565 133 L HA 0.757 5.176 4.340 0.132 0.000 0.261 133 L C -0.845 175.893 176.870 -0.221 0.000 0.932 133 L CA -0.050 54.629 54.840 -0.268 0.000 0.878 133 L CB 1.932 43.586 42.059 -0.674 0.000 1.333 133 L HN 0.851 nan 8.230 nan 0.000 0.409 134 R N 4.191 124.685 120.500 -0.011 0.000 2.514 134 R HA 0.547 4.966 4.340 0.132 0.000 0.296 134 R C -1.748 174.642 176.300 0.149 0.000 1.012 134 R CA -0.909 55.278 56.100 0.145 0.000 0.897 134 R CB 1.683 32.046 30.300 0.104 0.000 1.184 134 R HN 0.683 nan 8.270 nan 0.000 0.440 135 L N 4.629 125.974 121.223 0.203 0.000 2.369 135 L HA 0.179 4.598 4.340 0.132 0.000 0.279 135 L C 0.810 177.608 176.870 -0.121 0.000 1.108 135 L CA 0.700 55.464 54.840 -0.128 0.000 0.852 135 L CB 0.943 42.928 42.059 -0.122 0.000 1.169 135 L HN 0.701 nan 8.230 nan 0.000 0.452 136 E N 2.329 122.375 120.200 -0.258 0.000 2.216 136 E HA 0.087 4.517 4.350 0.132 0.000 0.192 136 E C -0.213 176.280 176.600 -0.179 0.000 0.973 136 E CA 0.457 56.708 56.400 -0.248 0.000 0.851 136 E CB 0.442 29.788 29.700 -0.590 0.000 0.804 136 E HN 0.713 nan 8.360 nan 0.000 0.477 137 D N -1.206 119.092 120.400 -0.170 0.000 2.694 137 D HA 0.389 5.108 4.640 0.132 0.000 0.260 137 D C -1.630 174.776 176.300 0.177 0.000 1.250 137 D CA -0.463 53.582 54.000 0.074 0.000 0.763 137 D CB 1.201 42.118 40.800 0.195 0.000 1.311 137 D HN -0.148 nan 8.370 nan 0.000 0.420 138 L N 1.113 122.448 121.223 0.186 0.000 2.431 138 L HA 0.516 4.936 4.340 0.132 0.000 0.266 138 L C -0.456 176.341 176.870 -0.121 0.000 0.978 138 L CA -0.911 53.926 54.840 -0.005 0.000 0.822 138 L CB 2.279 44.317 42.059 -0.034 0.000 1.310 138 L HN 0.216 nan 8.230 nan 0.000 0.409 139 R N 4.143 124.343 120.500 -0.500 0.000 2.215 139 R HA 0.403 4.822 4.340 0.132 0.000 0.337 139 R C -0.962 175.145 176.300 -0.321 0.000 1.010 139 R CA -0.646 55.191 56.100 -0.438 0.000 0.871 139 R CB 0.535 30.400 30.300 -0.724 0.000 1.134 139 R HN 0.444 nan 8.270 nan 0.000 0.477 140 I N 7.705 128.100 120.570 -0.292 0.000 2.337 140 I HA 0.242 4.491 4.170 0.132 0.000 0.291 140 I C -1.850 174.135 176.117 -0.220 0.000 1.046 140 I CA -2.614 58.538 61.300 -0.247 0.000 1.324 140 I CB 1.035 38.866 38.000 -0.282 0.000 1.409 140 I HN 0.274 nan 8.210 nan 0.000 0.494 141 P HA 0.024 nan 4.420 nan 0.000 0.271 141 P C 1.191 178.469 177.300 -0.037 0.000 1.218 141 P CA -0.155 62.897 63.100 -0.081 0.000 0.780 141 P CB 1.304 32.977 31.700 -0.045 0.000 0.901 142 V N 0.714 120.602 119.914 -0.043 0.000 2.469 142 V HA -0.251 3.949 4.120 0.132 0.000 0.251 142 V C 2.230 178.347 176.094 0.039 0.000 1.064 142 V CA 2.155 64.447 62.300 -0.013 0.000 1.066 142 V CB -2.162 29.659 31.823 -0.004 0.000 0.667 142 V HN 0.539 nan 8.190 nan 0.000 0.461 143 A N -0.933 121.920 122.820 0.055 0.000 1.969 143 A HA -0.128 4.272 4.320 0.132 0.000 0.218 143 A C 2.148 179.824 177.584 0.153 0.000 1.169 143 A CA 1.869 53.956 52.037 0.082 0.000 0.635 143 A CB -0.787 18.256 19.000 0.072 0.000 0.810 143 A HN 0.718 nan 8.150 nan 0.000 0.445 144 Y N 0.105 120.412 120.300 0.012 0.000 2.314 144 Y HA -0.029 4.601 4.550 0.132 0.000 0.294 144 Y C 2.354 178.362 175.900 0.179 0.000 1.119 144 Y CA 1.042 59.177 58.100 0.058 0.000 1.179 144 Y CB -0.255 38.205 38.460 -0.000 0.000 1.025 144 Y HN 0.053 nan 8.280 nan 0.000 0.541 145 V N 0.708 120.694 119.914 0.120 0.000 2.324 145 V HA -0.323 3.876 4.120 0.132 0.000 0.250 145 V C 2.214 178.399 176.094 0.152 0.000 1.060 145 V CA 2.043 64.405 62.300 0.104 0.000 1.042 145 V CB -0.518 31.323 31.823 0.030 0.000 0.650 145 V HN 0.244 nan 8.190 nan 0.000 0.450 146 K N 0.552 121.002 120.400 0.083 0.000 2.442 146 K HA -0.081 4.318 4.320 0.132 0.000 0.198 146 K C 2.039 178.633 176.600 -0.011 0.000 1.042 146 K CA 1.500 57.816 56.287 0.049 0.000 0.958 146 K CB -0.745 31.776 32.500 0.035 0.000 0.766 146 K HN 0.769 nan 8.250 nan 0.000 0.474 147 T N -2.327 112.169 114.554 -0.096 0.000 3.100 147 T HA 0.115 4.544 4.350 0.132 0.000 0.253 147 T C 0.601 175.037 174.700 -0.439 0.000 1.118 147 T CA -0.152 61.774 62.100 -0.290 0.000 1.058 147 T CB -0.168 68.438 68.868 -0.438 0.000 0.953 147 T HN -0.155 nan 8.240 nan 0.000 0.515 148 F N 1.131 120.991 119.950 -0.151 0.000 2.483 148 F HA 0.503 5.109 4.527 0.132 0.000 0.329 148 F C 1.658 177.437 175.800 -0.034 0.000 1.064 148 F CA -1.279 56.666 58.000 -0.092 0.000 0.986 148 F CB 1.769 40.699 39.000 -0.117 0.000 1.218 148 F HN -0.131 nan 8.300 nan 0.000 0.484 149 Q N 1.590 121.516 119.800 0.212 0.000 2.096 149 Q HA 0.248 4.667 4.340 0.132 0.000 0.197 149 Q C 0.994 177.052 176.000 0.098 0.000 0.964 149 Q CA 1.094 56.962 55.803 0.109 0.000 0.838 149 Q CB -0.007 28.802 28.738 0.119 0.000 0.906 149 Q HN 0.995 nan 8.270 nan 0.000 0.444 150 G N 0.474 109.350 108.800 0.126 0.000 2.632 150 G HA2 -0.238 3.801 3.960 0.132 0.000 0.224 150 G HA3 -0.238 3.801 3.960 0.132 0.000 0.224 150 G C -2.548 172.347 174.900 -0.008 0.000 1.341 150 G CA -0.441 44.679 45.100 0.034 0.000 0.880 150 G HN 0.315 nan 8.290 nan 0.000 0.566 151 P HA 0.199 nan 4.420 nan 0.000 0.264 151 P C -1.726 175.516 177.300 -0.097 0.000 1.183 151 P CA -0.352 62.703 63.100 -0.075 0.000 0.763 151 P CB 0.434 32.084 31.700 -0.082 0.000 0.807 152 P HA -0.172 nan 4.420 nan 0.000 0.216 152 P C 0.814 177.726 177.300 -0.648 0.000 1.150 152 P CA 1.869 64.774 63.100 -0.326 0.000 0.837 152 P CB 0.048 31.613 31.700 -0.225 0.000 0.786 153 H N -3.570 115.487 119.070 -0.022 0.000 2.176 153 H HA 0.341 4.977 4.556 0.133 0.000 0.228 153 H C 1.149 176.469 175.328 -0.014 0.000 0.879 153 H CA 1.000 57.039 56.048 -0.014 0.000 1.027 153 H CB 0.132 29.886 29.762 -0.012 0.000 1.356 153 H HN 0.074 nan 8.280 nan 0.000 0.425 154 G N 1.208 110.061 108.800 0.089 0.000 2.746 154 G HA2 -0.205 3.835 3.960 0.132 0.000 0.685 154 G HA3 -0.205 3.835 3.960 0.132 0.000 0.685 154 G C 0.854 175.786 174.900 0.054 0.000 1.350 154 G CA -0.074 45.046 45.100 0.033 0.000 0.837 154 G HN 0.199 nan 8.290 nan 0.000 0.564 155 I N 0.643 121.230 120.570 0.028 0.000 2.068 155 I HA -0.337 3.912 4.170 0.132 0.000 0.238 155 I C 3.045 179.187 176.117 0.042 0.000 1.046 155 I CA 2.501 63.820 61.300 0.032 0.000 1.306 155 I CB -0.436 37.573 38.000 0.015 0.000 1.023 155 I HN 0.698 nan 8.210 nan 0.000 0.399 156 Q N 0.532 120.361 119.800 0.049 0.000 2.084 156 Q HA -0.115 4.304 4.340 0.132 0.000 0.202 156 Q C 2.460 178.501 176.000 0.068 0.000 0.978 156 Q CA 1.452 57.295 55.803 0.066 0.000 0.844 156 Q CB -1.167 27.614 28.738 0.072 0.000 0.898 156 Q HN 0.438 nan 8.270 nan 0.000 0.426 157 V N 1.956 121.913 119.914 0.071 0.000 2.427 157 V HA -0.238 3.961 4.120 0.132 0.000 0.248 157 V C 2.428 178.551 176.094 0.049 0.000 1.051 157 V CA 2.035 64.382 62.300 0.078 0.000 1.048 157 V CB -0.579 31.315 31.823 0.118 0.000 0.666 157 V HN 0.440 nan 8.190 nan 0.000 0.456 158 E N 0.208 120.438 120.200 0.049 0.000 2.077 158 E HA -0.231 4.199 4.350 0.132 0.000 0.193 158 E C 2.464 179.055 176.600 -0.015 0.000 0.989 158 E CA 1.209 57.624 56.400 0.026 0.000 0.800 158 E CB -0.056 29.690 29.700 0.077 0.000 0.746 158 E HN 0.509 nan 8.360 nan 0.000 0.452 159 R N 0.412 120.882 120.500 -0.049 0.000 2.081 159 R HA -0.128 4.291 4.340 0.132 0.000 0.235 159 R C 1.963 178.091 176.300 -0.287 0.000 1.131 159 R CA 1.513 57.486 56.100 -0.212 0.000 0.960 159 R CB -0.206 29.956 30.300 -0.229 0.000 0.856 159 R HN 0.274 nan 8.270 nan 0.000 0.436 160 D N 0.524 120.883 120.400 -0.068 0.000 2.117 160 D HA -0.116 4.604 4.640 0.132 0.000 0.198 160 D C 1.844 178.151 176.300 0.012 0.000 0.982 160 D CA 1.044 55.074 54.000 0.050 0.000 0.828 160 D CB -0.018 40.852 40.800 0.117 0.000 0.967 160 D HN 0.041 nan 8.370 nan 0.000 0.464 161 K N 0.461 120.854 120.400 -0.012 0.000 2.026 161 K HA -0.029 4.371 4.320 0.132 0.000 0.208 161 K C 2.239 178.825 176.600 -0.025 0.000 1.048 161 K CA 0.543 56.819 56.287 -0.019 0.000 0.929 161 K CB -0.429 32.039 32.500 -0.053 0.000 0.713 161 K HN 0.264 nan 8.250 nan 0.000 0.439 162 L N 0.508 121.701 121.223 -0.049 0.000 2.492 162 L HA 0.043 4.463 4.340 0.132 0.000 0.223 162 L C 0.637 177.449 176.870 -0.096 0.000 1.132 162 L CA 0.023 54.830 54.840 -0.056 0.000 0.850 162 L CB -0.619 41.416 42.059 -0.041 0.000 0.966 162 L HN 0.427 nan 8.230 nan 0.000 0.454 163 N N 1.493 120.110 118.700 -0.137 0.000 2.738 163 N HA -0.190 4.629 4.740 0.132 0.000 0.249 163 N C -0.522 174.863 175.510 -0.209 0.000 1.047 163 N CA 0.364 53.350 53.050 -0.106 0.000 0.707 163 N CB -0.374 38.138 38.487 0.042 0.000 0.937 163 N HN 0.390 nan 8.380 nan 0.000 0.545 164 K N 1.686 121.791 120.400 -0.491 0.000 2.450 164 K HA 0.355 4.754 4.320 0.132 0.000 0.257 164 K C -1.411 174.861 176.600 -0.546 0.000 0.953 164 K CA -0.357 55.723 56.287 -0.346 0.000 0.844 164 K CB 1.015 33.388 32.500 -0.211 0.000 1.103 164 K HN 0.119 nan 8.250 nan 0.000 0.429 165 Y N -0.488 119.816 120.300 0.007 0.000 2.545 165 Y HA 0.409 5.038 4.550 0.131 0.000 0.348 165 Y C 1.115 177.021 175.900 0.011 0.000 1.002 165 Y CA -0.804 57.303 58.100 0.012 0.000 1.039 165 Y CB 2.433 40.899 38.460 0.011 0.000 1.271 165 Y HN 0.776 nan 8.280 nan 0.000 0.467 166 G N 1.755 110.669 108.800 0.189 0.000 2.198 166 G HA2 -0.237 3.802 3.960 0.132 0.000 0.260 166 G HA3 -0.237 3.802 3.960 0.132 0.000 0.260 166 G C -0.258 174.685 174.900 0.073 0.000 1.025 166 G CA 0.590 45.757 45.100 0.113 0.000 0.769 166 G HN 0.907 nan 8.290 nan 0.000 0.507 167 R N -2.419 118.115 120.500 0.056 0.000 2.709 167 R HA 0.594 5.013 4.340 0.132 0.000 0.270 167 R C -3.505 172.810 176.300 0.025 0.000 1.038 167 R CA -1.800 54.325 56.100 0.040 0.000 0.872 167 R CB 0.273 30.593 30.300 0.033 0.000 1.259 167 R HN 0.020 nan 8.270 nan 0.000 0.473 168 P HA 0.126 nan 4.420 nan 0.000 0.272 168 P C -0.566 176.737 177.300 0.004 0.000 1.230 168 P CA -0.317 62.788 63.100 0.009 0.000 0.788 168 P CB 0.509 32.219 31.700 0.016 0.000 0.949 169 L N 1.707 122.931 121.223 0.001 0.000 2.399 169 L HA 0.443 4.862 4.340 0.132 0.000 0.265 169 L C 0.111 177.014 176.870 0.056 0.000 1.089 169 L CA -0.637 54.218 54.840 0.025 0.000 0.802 169 L CB 0.267 42.396 42.059 0.116 0.000 1.180 169 L HN 0.168 nan 8.230 nan 0.000 0.454 170 L N 0.903 122.160 121.223 0.056 0.000 2.362 170 L HA 0.731 5.150 4.340 0.132 0.000 0.275 170 L C 0.087 177.038 176.870 0.136 0.000 0.998 170 L CA -0.353 54.552 54.840 0.109 0.000 0.820 170 L CB 1.915 44.020 42.059 0.076 0.000 1.270 170 L HN 0.663 nan 8.230 nan 0.000 0.415 171 G N 0.584 109.482 108.800 0.163 0.000 2.569 171 G HA2 0.606 4.646 3.960 0.132 0.000 0.300 171 G HA3 0.606 4.646 3.960 0.132 0.000 0.300 171 G C -1.831 173.113 174.900 0.073 0.000 1.269 171 G CA -0.541 44.624 45.100 0.109 0.000 0.959 171 G HN 0.696 nan 8.290 nan 0.000 0.478 172 C N 0.705 119.997 119.300 -0.013 0.000 2.516 172 C HA 0.752 5.292 4.460 0.132 0.000 0.338 172 C C 0.056 175.015 174.990 -0.052 0.000 1.132 172 C CA -0.468 58.555 59.018 0.009 0.000 1.310 172 C CB 0.274 28.019 27.740 0.008 0.000 1.898 172 C HN 0.756 nan 8.230 nan 0.000 0.452 173 T N 7.284 121.830 114.554 -0.013 0.000 2.780 173 T HA 0.373 4.802 4.350 0.132 0.000 0.294 173 T C 0.369 175.062 174.700 -0.012 0.000 0.949 173 T CA -0.222 61.871 62.100 -0.012 0.000 1.074 173 T CB 0.345 69.242 68.868 0.048 0.000 0.910 173 T HN 0.591 nan 8.240 nan 0.000 0.501 174 I N 4.989 125.531 120.570 -0.047 0.000 2.471 174 I HA 0.236 4.485 4.170 0.132 0.000 0.286 174 I C 0.739 176.845 176.117 -0.019 0.000 1.079 174 I CA -0.177 61.053 61.300 -0.118 0.000 1.398 174 I CB -0.234 37.500 38.000 -0.443 0.000 1.403 174 I HN 0.684 nan 8.210 nan 0.000 0.530 175 K N 7.568 127.968 120.400 -0.000 0.000 2.435 175 K HA 0.699 5.098 4.320 0.132 0.000 0.251 175 K C -2.906 173.731 176.600 0.061 0.000 0.954 175 K CA -1.696 54.627 56.287 0.060 0.000 0.820 175 K CB 1.790 34.332 32.500 0.070 0.000 1.292 175 K HN 0.241 nan 8.250 nan 0.000 0.436 176 P HA 0.021 nan 4.420 nan 0.000 0.272 176 P C -0.066 177.330 177.300 0.159 0.000 1.223 176 P CA -0.346 62.819 63.100 0.108 0.000 0.784 176 P CB 0.959 32.717 31.700 0.096 0.000 0.923 177 K N 1.487 121.974 120.400 0.145 0.000 2.057 177 K HA -0.018 4.381 4.320 0.132 0.000 0.207 177 K C 0.558 177.268 176.600 0.184 0.000 1.049 177 K CA 0.921 57.315 56.287 0.178 0.000 0.931 177 K CB -0.301 32.270 32.500 0.118 0.000 0.714 177 K HN 0.353 nan 8.250 nan 0.000 0.440 178 L N -0.688 120.619 121.223 0.139 0.000 2.354 178 L HA 0.471 4.890 4.340 0.132 0.000 0.269 178 L C 0.559 177.506 176.870 0.128 0.000 1.005 178 L CA -0.245 54.674 54.840 0.131 0.000 0.819 178 L CB 2.263 44.376 42.059 0.090 0.000 1.311 178 L HN 0.510 nan 8.230 nan 0.000 0.423 179 G N 1.849 110.746 108.800 0.161 0.000 2.541 179 G HA2 -0.158 3.881 3.960 0.132 0.000 0.201 179 G HA3 -0.158 3.881 3.960 0.132 0.000 0.201 179 G C -0.099 174.945 174.900 0.240 0.000 1.026 179 G CA -0.659 44.505 45.100 0.106 0.000 0.687 179 G HN 0.318 nan 8.290 nan 0.000 0.492 180 L N 2.617 124.023 121.223 0.305 0.000 2.418 180 L HA 0.564 4.983 4.340 0.132 0.000 0.265 180 L C 1.442 178.543 176.870 0.386 0.000 1.143 180 L CA -0.084 54.961 54.840 0.342 0.000 0.809 180 L CB 1.340 43.578 42.059 0.299 0.000 1.124 180 L HN 0.497 nan 8.230 nan 0.000 0.456 181 S N 0.884 116.744 115.700 0.266 0.000 2.632 181 S HA 0.351 4.900 4.470 0.132 0.000 0.267 181 S C 1.038 175.564 174.600 -0.123 0.000 1.276 181 S CA -0.236 57.859 58.200 -0.174 0.000 0.998 181 S CB 1.491 64.549 63.200 -0.237 0.000 0.953 181 S HN 0.697 nan 8.310 nan 0.000 0.547 182 A N 1.294 123.978 122.820 -0.226 0.000 1.892 182 A HA -0.165 4.234 4.320 0.132 0.000 0.218 182 A C 2.157 179.593 177.584 -0.247 0.000 1.188 182 A CA 2.000 53.962 52.037 -0.125 0.000 0.631 182 A CB -1.013 18.001 19.000 0.024 0.000 0.822 182 A HN 0.942 nan 8.150 nan 0.000 0.447 183 K N -0.258 119.722 120.400 -0.699 0.000 2.057 183 K HA -0.166 4.233 4.320 0.132 0.000 0.207 183 K C 1.826 178.254 176.600 -0.287 0.000 1.049 183 K CA 1.701 57.439 56.287 -0.915 0.000 0.931 183 K CB -0.339 31.537 32.500 -1.040 0.000 0.714 183 K HN 0.673 nan 8.250 nan 0.000 0.440 184 N N -0.743 117.875 118.700 -0.137 0.000 2.166 184 N HA -0.196 4.623 4.740 0.132 0.000 0.186 184 N C 1.729 177.280 175.510 0.068 0.000 1.019 184 N CA 0.980 54.026 53.050 -0.007 0.000 0.856 184 N CB -0.133 38.381 38.487 0.045 0.000 0.993 184 N HN 0.221 nan 8.380 nan 0.000 0.426 185 Y N 1.432 121.712 120.300 -0.035 0.000 2.145 185 Y HA -0.105 4.525 4.550 0.134 0.000 0.286 185 Y C 2.448 178.351 175.900 0.005 0.000 1.145 185 Y CA 1.705 59.812 58.100 0.012 0.000 1.148 185 Y CB -0.566 37.911 38.460 0.027 0.000 0.981 185 Y HN -0.043 nan 8.280 nan 0.000 0.507 186 G N -0.160 108.748 108.800 0.180 0.000 2.408 186 G HA2 -0.279 3.760 3.960 0.132 0.000 0.217 186 G HA3 -0.279 3.760 3.960 0.132 0.000 0.217 186 G C 1.750 176.702 174.900 0.087 0.000 1.150 186 G CA 0.766 45.942 45.100 0.126 0.000 0.776 186 G HN 0.374 nan 8.290 nan 0.000 0.542 187 R N 0.576 121.113 120.500 0.062 0.000 2.083 187 R HA -0.035 4.384 4.340 0.132 0.000 0.237 187 R C 2.832 179.188 176.300 0.093 0.000 1.137 187 R CA 1.621 57.779 56.100 0.098 0.000 0.951 187 R CB -0.450 29.884 30.300 0.058 0.000 0.851 187 R HN 0.262 nan 8.270 nan 0.000 0.434 188 A N 0.270 123.099 122.820 0.015 0.000 1.940 188 A HA -0.112 4.287 4.320 0.132 0.000 0.219 188 A C 2.277 179.832 177.584 -0.048 0.000 1.176 188 A CA 1.628 53.644 52.037 -0.034 0.000 0.631 188 A CB -0.507 18.435 19.000 -0.097 0.000 0.814 188 A HN 0.258 nan 8.150 nan 0.000 0.446 189 V N -1.320 118.567 119.914 -0.046 0.000 2.295 189 V HA -0.274 3.925 4.120 0.132 0.000 0.246 189 V C 2.359 178.475 176.094 0.036 0.000 1.049 189 V CA 2.139 64.429 62.300 -0.016 0.000 1.024 189 V CB -0.984 30.817 31.823 -0.038 0.000 0.648 189 V HN 0.759 nan 8.190 nan 0.000 0.447 190 Y N 1.448 121.734 120.300 -0.023 0.000 2.145 190 Y HA -0.201 4.430 4.550 0.135 0.000 0.286 190 Y C 2.554 178.448 175.900 -0.009 0.000 1.145 190 Y CA 1.892 59.987 58.100 -0.008 0.000 1.148 190 Y CB -0.300 38.166 38.460 0.009 0.000 0.981 190 Y HN 0.260 nan 8.280 nan 0.000 0.507 191 E N -0.487 119.536 120.200 -0.296 0.000 2.153 191 E HA -0.212 4.217 4.350 0.132 0.000 0.194 191 E C 2.477 178.930 176.600 -0.245 0.000 0.988 191 E CA 1.291 57.485 56.400 -0.343 0.000 0.811 191 E CB -0.898 28.726 29.700 -0.127 0.000 0.746 191 E HN 0.543 nan 8.360 nan 0.000 0.466 192 C N 0.458 119.664 119.300 -0.156 0.000 2.489 192 C HA -0.040 4.500 4.460 0.132 0.000 0.279 192 C C 2.855 177.767 174.990 -0.130 0.000 1.266 192 C CA 0.299 59.247 59.018 -0.117 0.000 1.707 192 C CB -1.057 26.639 27.740 -0.073 0.000 2.059 192 C HN 0.363 nan 8.230 nan 0.000 0.481 193 L N 1.282 122.433 121.223 -0.121 0.000 2.083 193 L HA -0.157 4.263 4.340 0.132 0.000 0.209 193 L C 2.834 179.626 176.870 -0.129 0.000 1.083 193 L CA 1.818 56.597 54.840 -0.102 0.000 0.752 193 L CB -0.811 41.220 42.059 -0.047 0.000 0.899 193 L HN 0.476 nan 8.230 nan 0.000 0.433 194 R N 0.714 121.084 120.500 -0.218 0.000 2.189 194 R HA -0.073 4.347 4.340 0.132 0.000 0.223 194 R C 1.934 178.144 176.300 -0.150 0.000 1.092 194 R CA 1.291 57.269 56.100 -0.205 0.000 0.989 194 R CB -0.688 29.376 30.300 -0.394 0.000 0.876 194 R HN 0.266 nan 8.270 nan 0.000 0.457 195 G N -0.517 108.189 108.800 -0.157 0.000 2.744 195 G HA2 0.194 4.233 3.960 0.132 0.000 0.211 195 G HA3 0.194 4.233 3.960 0.132 0.000 0.211 195 G C 0.947 175.787 174.900 -0.100 0.000 1.143 195 G CA 0.360 45.386 45.100 -0.123 0.000 0.788 195 G HN 0.605 nan 8.290 nan 0.000 0.534 196 G N -0.965 107.777 108.800 -0.095 0.000 2.227 196 G HA2 -0.173 3.866 3.960 0.132 0.000 0.168 196 G HA3 -0.173 3.866 3.960 0.132 0.000 0.168 196 G C 0.292 175.136 174.900 -0.093 0.000 1.006 196 G CA -0.238 44.813 45.100 -0.083 0.000 0.684 196 G HN 0.330 nan 8.290 nan 0.000 0.489 197 L N 1.139 122.301 121.223 -0.101 0.000 2.418 197 L HA 0.386 4.805 4.340 0.132 0.000 0.265 197 L C 0.984 177.761 176.870 -0.155 0.000 1.143 197 L CA -0.655 54.127 54.840 -0.097 0.000 0.809 197 L CB 0.583 42.604 42.059 -0.065 0.000 1.124 197 L HN -0.010 nan 8.230 nan 0.000 0.456 198 D N 0.906 121.163 120.400 -0.238 0.000 2.183 198 D HA 0.067 4.787 4.640 0.132 0.000 0.205 198 D C -0.142 175.771 176.300 -0.644 0.000 0.962 198 D CA 1.425 55.116 54.000 -0.515 0.000 0.849 198 D CB 0.341 40.675 40.800 -0.777 0.000 0.978 198 D HN 0.142 nan 8.370 nan 0.000 0.488 199 F N 0.009 119.913 119.950 -0.077 0.000 2.599 199 F HA 0.327 4.934 4.527 0.134 0.000 0.311 199 F C 0.461 176.081 175.800 -0.301 0.000 1.076 199 F CA -1.095 56.788 58.000 -0.196 0.000 0.937 199 F CB 1.710 40.539 39.000 -0.284 0.000 1.282 199 F HN -0.364 nan 8.300 nan 0.000 0.460 200 T N -1.090 113.370 114.554 -0.157 0.000 2.940 200 T HA 0.737 5.166 4.350 0.132 0.000 0.288 200 T C -1.150 173.128 174.700 -0.703 0.000 1.045 200 T CA -0.990 60.980 62.100 -0.218 0.000 1.018 200 T CB 2.602 71.520 68.868 0.084 0.000 1.151 200 T HN 0.737 nan 8.240 nan 0.000 0.529 201 K N 0.209 120.262 120.400 -0.579 0.000 2.527 201 K HA 0.388 4.787 4.320 0.132 0.000 0.260 201 K C -1.838 174.629 176.600 -0.221 0.000 0.937 201 K CA -0.659 55.231 56.287 -0.663 0.000 0.826 201 K CB 2.083 34.295 32.500 -0.480 0.000 1.359 201 K HN 0.574 nan 8.250 nan 0.000 0.434 202 D N 2.157 122.494 120.400 -0.104 0.000 2.256 202 D HA 0.095 4.814 4.640 0.132 0.000 0.250 202 D C -0.575 175.800 176.300 0.125 0.000 1.093 202 D CA 0.127 54.249 54.000 0.204 0.000 0.882 202 D CB 1.511 42.449 40.800 0.231 0.000 1.185 202 D HN 0.525 nan 8.370 nan 0.000 0.437 203 D N 0.582 121.069 120.400 0.146 0.000 2.382 203 D HA -0.081 4.638 4.640 0.132 0.000 0.240 203 D C 1.568 177.835 176.300 -0.055 0.000 1.146 203 D CA -0.155 53.876 54.000 0.051 0.000 0.897 203 D CB 0.878 41.726 40.800 0.080 0.000 1.197 203 D HN 0.305 nan 8.370 nan 0.000 0.432 204 E N 2.371 122.404 120.200 -0.278 0.000 2.209 204 E HA -0.280 4.149 4.350 0.132 0.000 0.196 204 E C 0.668 177.170 176.600 -0.163 0.000 0.993 204 E CA 1.094 57.253 56.400 -0.401 0.000 0.819 204 E CB -0.301 28.854 29.700 -0.908 0.000 0.745 204 E HN 0.426 nan 8.360 nan 0.000 0.477 205 N N 0.783 119.430 118.700 -0.087 0.000 2.409 205 N HA -0.013 4.806 4.740 0.132 0.000 0.179 205 N C 0.173 175.693 175.510 0.017 0.000 1.032 205 N CA 0.472 53.507 53.050 -0.025 0.000 0.898 205 N CB 0.100 38.587 38.487 0.000 0.000 0.971 205 N HN 0.017 nan 8.380 nan 0.000 0.441 206 V N 2.395 122.334 119.914 0.042 0.000 2.381 206 V HA 0.088 4.288 4.120 0.132 0.000 0.257 206 V C 0.645 176.798 176.094 0.098 0.000 1.057 206 V CA 0.156 62.502 62.300 0.077 0.000 1.013 206 V CB -0.389 31.500 31.823 0.110 0.000 1.069 206 V HN 0.231 nan 8.190 nan 0.000 0.484 207 N N 2.472 121.227 118.700 0.093 0.000 2.871 207 N HA 0.236 5.055 4.740 0.132 0.000 0.204 207 N C -0.086 175.517 175.510 0.154 0.000 1.233 207 N CA -0.265 52.851 53.050 0.110 0.000 1.124 207 N CB 0.577 39.098 38.487 0.057 0.000 1.414 207 N HN 0.497 nan 8.380 nan 0.000 0.511 208 S N 0.284 116.060 115.700 0.128 0.000 2.720 208 S HA 0.430 4.979 4.470 0.132 0.000 0.278 208 S C -1.821 172.838 174.600 0.098 0.000 1.172 208 S CA -0.432 57.864 58.200 0.160 0.000 1.019 208 S CB 1.107 64.466 63.200 0.265 0.000 1.049 208 S HN 0.234 nan 8.310 nan 0.000 0.483 209 Q N 3.442 123.289 119.800 0.078 0.000 2.495 209 Q HA 0.510 4.929 4.340 0.132 0.000 0.287 209 Q C -2.049 173.993 176.000 0.070 0.000 1.078 209 Q CA -1.819 54.027 55.803 0.070 0.000 0.793 209 Q CB 1.382 30.165 28.738 0.076 0.000 1.459 209 Q HN 0.254 nan 8.270 nan 0.000 0.422 210 P HA -0.209 nan 4.420 nan 0.000 0.217 210 P C 0.380 177.766 177.300 0.145 0.000 1.158 210 P CA 1.396 64.553 63.100 0.095 0.000 0.887 210 P CB 0.115 31.876 31.700 0.101 0.000 0.792 211 F N -1.927 118.024 119.950 0.002 0.000 2.789 211 F HA 0.313 4.919 4.527 0.132 0.000 0.300 211 F C 0.954 176.749 175.800 -0.009 0.000 1.132 211 F CA 0.409 58.408 58.000 -0.001 0.000 1.404 211 F CB 0.229 39.232 39.000 0.006 0.000 1.114 211 F HN -0.180 nan 8.300 nan 0.000 0.584 212 M N 1.584 121.157 119.600 -0.045 0.000 2.295 212 M HA 0.238 4.797 4.480 0.132 0.000 0.219 212 M C -1.104 175.164 176.300 -0.053 0.000 0.981 212 M CA -0.495 54.735 55.300 -0.117 0.000 1.019 212 M CB 0.503 33.038 32.600 -0.108 0.000 2.528 212 M HN -0.349 nan 8.290 nan 0.000 0.445 213 R N 2.869 123.317 120.500 -0.087 0.000 2.539 213 R HA 0.154 4.574 4.340 0.132 0.000 0.275 213 R C 1.236 177.476 176.300 -0.100 0.000 1.077 213 R CA -0.100 55.947 56.100 -0.088 0.000 1.097 213 R CB 0.403 30.599 30.300 -0.174 0.000 1.018 213 R HN 0.859 nan 8.270 nan 0.000 0.483 214 W N 4.334 125.579 121.300 -0.092 0.000 2.318 214 W HA -0.238 4.501 4.660 0.132 0.000 0.313 214 W C 1.200 177.610 176.519 -0.182 0.000 1.221 214 W CA 0.936 58.201 57.345 -0.133 0.000 1.266 214 W CB -0.564 28.738 29.460 -0.263 0.000 1.150 214 W HN 0.583 nan 8.180 nan 0.000 0.496 215 R N 0.975 120.656 120.500 -1.365 0.000 2.081 215 R HA -0.156 4.263 4.340 0.132 0.000 0.235 215 R C 1.948 178.045 176.300 -0.338 0.000 1.131 215 R CA 2.189 57.571 56.100 -1.196 0.000 0.960 215 R CB -0.407 28.923 30.300 -1.617 0.000 0.856 215 R HN 0.029 nan 8.270 nan 0.000 0.436 216 D N -0.283 119.962 120.400 -0.258 0.000 2.117 216 D HA -0.186 4.533 4.640 0.132 0.000 0.197 216 D C 1.864 178.275 176.300 0.184 0.000 0.987 216 D CA 0.999 54.984 54.000 -0.024 0.000 0.829 216 D CB -0.193 40.610 40.800 0.006 0.000 0.961 216 D HN 0.253 nan 8.370 nan 0.000 0.460 217 R N -0.224 120.373 120.500 0.163 0.000 2.070 217 R HA -0.150 4.270 4.340 0.132 0.000 0.233 217 R C 2.291 178.808 176.300 0.361 0.000 1.137 217 R CA 1.065 57.301 56.100 0.226 0.000 0.945 217 R CB -0.362 30.028 30.300 0.149 0.000 0.845 217 R HN 0.006 nan 8.270 nan 0.000 0.430 218 F N 1.187 121.243 119.950 0.176 0.000 2.091 218 F HA -0.253 4.354 4.527 0.133 0.000 0.299 218 F C 2.306 178.170 175.800 0.107 0.000 1.103 218 F CA 1.395 59.520 58.000 0.209 0.000 1.228 218 F CB -0.955 38.307 39.000 0.436 0.000 0.984 218 F HN 0.111 nan 8.300 nan 0.000 0.477 219 L N -1.477 119.938 121.223 0.320 0.000 2.017 219 L HA -0.251 4.169 4.340 0.132 0.000 0.208 219 L C 2.344 179.182 176.870 -0.053 0.000 1.073 219 L CA 1.523 56.413 54.840 0.084 0.000 0.745 219 L CB -0.501 41.533 42.059 -0.042 0.000 0.894 219 L HN -0.020 nan 8.230 nan 0.000 0.432 220 F N -0.949 119.046 119.950 0.076 0.000 2.259 220 F HA -0.169 4.437 4.527 0.132 0.000 0.298 220 F C 2.569 178.374 175.800 0.009 0.000 1.088 220 F CA 1.082 59.106 58.000 0.040 0.000 1.358 220 F CB -0.935 38.088 39.000 0.038 0.000 1.040 220 F HN 0.193 nan 8.300 nan 0.000 0.505 221 C N -0.429 118.955 119.300 0.139 0.000 2.435 221 C HA -0.042 4.497 4.460 0.132 0.000 0.279 221 C C 3.085 178.016 174.990 -0.099 0.000 1.321 221 C CA 0.906 59.887 59.018 -0.062 0.000 1.752 221 C CB -1.490 26.075 27.740 -0.291 0.000 1.959 221 C HN 0.496 nan 8.230 nan 0.000 0.500 222 A N 0.287 123.061 122.820 -0.077 0.000 1.873 222 A HA -0.221 4.178 4.320 0.132 0.000 0.215 222 A C 2.155 179.698 177.584 -0.068 0.000 1.186 222 A CA 1.835 53.778 52.037 -0.157 0.000 0.616 222 A CB -0.674 18.293 19.000 -0.056 0.000 0.823 222 A HN 0.691 nan 8.150 nan 0.000 0.442 223 E N -0.078 120.152 120.200 0.049 0.000 2.051 223 E HA -0.159 4.270 4.350 0.132 0.000 0.192 223 E C 2.194 178.838 176.600 0.072 0.000 0.991 223 E CA 1.123 57.583 56.400 0.100 0.000 0.799 223 E CB -0.267 29.484 29.700 0.084 0.000 0.748 223 E HN 0.514 nan 8.360 nan 0.000 0.449 224 A N 1.335 124.192 122.820 0.062 0.000 1.883 224 A HA -0.203 4.197 4.320 0.132 0.000 0.217 224 A C 2.248 179.895 177.584 0.104 0.000 1.186 224 A CA 1.913 54.003 52.037 0.088 0.000 0.624 224 A CB -0.880 18.192 19.000 0.119 0.000 0.822 224 A HN 0.417 nan 8.150 nan 0.000 0.444 225 L N -3.417 117.798 121.223 -0.014 0.000 2.141 225 L HA -0.058 4.361 4.340 0.132 0.000 0.209 225 L C 2.229 179.080 176.870 -0.032 0.000 1.094 225 L CA 1.795 56.600 54.840 -0.057 0.000 0.763 225 L CB -1.151 40.815 42.059 -0.155 0.000 0.908 225 L HN 0.257 nan 8.230 nan 0.000 0.437 226 Y N 0.696 121.026 120.300 0.050 0.000 2.263 226 Y HA -0.080 4.549 4.550 0.132 0.000 0.292 226 Y C 2.754 178.678 175.900 0.040 0.000 1.130 226 Y CA 1.308 59.427 58.100 0.033 0.000 1.179 226 Y CB -0.604 37.863 38.460 0.012 0.000 0.998 226 Y HN 0.314 nan 8.280 nan 0.000 0.532 227 K N 0.215 120.724 120.400 0.181 0.000 2.026 227 K HA -0.162 4.237 4.320 0.132 0.000 0.208 227 K C 2.305 179.034 176.600 0.216 0.000 1.048 227 K CA 1.285 57.633 56.287 0.102 0.000 0.929 227 K CB -0.272 32.161 32.500 -0.112 0.000 0.713 227 K HN 0.200 nan 8.250 nan 0.000 0.439 228 A N 1.086 124.096 122.820 0.315 0.000 1.902 228 A HA -0.240 4.159 4.320 0.132 0.000 0.217 228 A C 2.104 179.769 177.584 0.136 0.000 1.181 228 A CA 1.753 53.949 52.037 0.264 0.000 0.623 228 A CB -0.661 18.441 19.000 0.170 0.000 0.818 228 A HN 0.592 nan 8.150 nan 0.000 0.443 229 Q N -0.633 119.240 119.800 0.123 0.000 2.084 229 Q HA -0.101 4.318 4.340 0.132 0.000 0.202 229 Q C 2.125 178.181 176.000 0.092 0.000 0.978 229 Q CA 1.541 57.402 55.803 0.097 0.000 0.844 229 Q CB -0.327 28.490 28.738 0.131 0.000 0.898 229 Q HN 0.607 nan 8.270 nan 0.000 0.426 230 A N 0.480 123.366 122.820 0.110 0.000 1.969 230 A HA -0.199 4.201 4.320 0.132 0.000 0.218 230 A C 1.855 179.482 177.584 0.072 0.000 1.169 230 A CA 1.460 53.544 52.037 0.079 0.000 0.635 230 A CB -0.506 18.537 19.000 0.071 0.000 0.810 230 A HN 0.595 nan 8.150 nan 0.000 0.445 231 E N -0.321 119.937 120.200 0.097 0.000 2.046 231 E HA -0.155 4.274 4.350 0.132 0.000 0.190 231 E C 2.088 178.723 176.600 0.058 0.000 0.982 231 E CA 1.766 58.221 56.400 0.091 0.000 0.800 231 E CB -0.072 29.715 29.700 0.144 0.000 0.756 231 E HN 0.709 nan 8.360 nan 0.000 0.449 232 T N -3.664 110.918 114.554 0.048 0.000 3.035 232 T HA 0.205 4.634 4.350 0.132 0.000 0.259 232 T C 1.583 176.294 174.700 0.018 0.000 1.078 232 T CA 0.835 62.948 62.100 0.022 0.000 1.132 232 T CB 0.405 69.274 68.868 0.003 0.000 0.900 232 T HN 0.366 nan 8.240 nan 0.000 0.480 233 G N 1.028 109.844 108.800 0.025 0.000 2.176 233 G HA2 -0.212 3.827 3.960 0.132 0.000 0.253 233 G HA3 -0.212 3.827 3.960 0.132 0.000 0.253 233 G C -0.198 174.710 174.900 0.013 0.000 0.979 233 G CA 0.161 45.274 45.100 0.021 0.000 0.641 233 G HN 0.666 nan 8.290 nan 0.000 0.530 234 E N -0.202 120.000 120.200 0.003 0.000 2.214 234 E HA 0.584 5.013 4.350 0.132 0.000 0.274 234 E C 0.397 176.985 176.600 -0.020 0.000 0.977 234 E CA -0.970 55.420 56.400 -0.017 0.000 0.827 234 E CB 1.605 31.281 29.700 -0.040 0.000 1.130 234 E HN 0.321 nan 8.360 nan 0.000 0.394 235 I N 3.248 123.799 120.570 -0.032 0.000 2.618 235 I HA 0.008 4.258 4.170 0.132 0.000 0.284 235 I C 0.400 176.469 176.117 -0.080 0.000 1.146 235 I CA 0.426 61.710 61.300 -0.027 0.000 1.425 235 I CB 0.105 38.093 38.000 -0.020 0.000 1.383 235 I HN 0.185 nan 8.210 nan 0.000 0.562 236 K N 4.379 124.752 120.400 -0.045 0.000 2.400 236 K HA 0.814 5.213 4.320 0.132 0.000 0.246 236 K C -0.340 176.263 176.600 0.005 0.000 0.995 236 K CA -0.779 55.461 56.287 -0.078 0.000 0.840 236 K CB 2.261 34.735 32.500 -0.043 0.000 1.293 236 K HN 0.776 nan 8.250 nan 0.000 0.445 237 G N 0.049 108.904 108.800 0.092 0.000 2.704 237 G HA2 0.370 4.410 3.960 0.132 0.000 0.293 237 G HA3 0.370 4.410 3.960 0.132 0.000 0.293 237 G C -1.950 173.124 174.900 0.291 0.000 1.421 237 G CA -0.309 44.956 45.100 0.276 0.000 0.870 237 G HN 0.545 nan 8.290 nan 0.000 0.492 238 H N 0.661 119.776 119.070 0.076 0.000 2.689 238 H HA 0.342 4.977 4.556 0.132 0.000 0.346 238 H C -1.040 174.283 175.328 -0.008 0.000 1.037 238 H CA -0.581 55.438 56.048 -0.048 0.000 1.234 238 H CB 1.409 31.134 29.762 -0.063 0.000 1.572 238 H HN 0.355 nan 8.280 nan 0.000 0.524 239 Y N 5.740 125.721 120.300 -0.532 0.000 2.680 239 Y HA 0.089 4.718 4.550 0.133 0.000 0.356 239 Y C 0.604 176.333 175.900 -0.286 0.000 1.122 239 Y CA -0.584 57.273 58.100 -0.404 0.000 1.509 239 Y CB -0.654 37.508 38.460 -0.497 0.000 1.245 239 Y HN 0.352 nan 8.280 nan 0.000 0.513 240 L N 3.776 124.990 121.223 -0.015 0.000 2.369 240 L HA 0.140 4.560 4.340 0.132 0.000 0.279 240 L C 0.761 177.645 176.870 0.023 0.000 1.108 240 L CA 0.087 54.847 54.840 -0.134 0.000 0.852 240 L CB 0.197 41.825 42.059 -0.719 0.000 1.169 240 L HN 0.590 nan 8.230 nan 0.000 0.452 241 N N 2.286 121.094 118.700 0.180 0.000 2.416 241 N HA 0.171 4.990 4.740 0.132 0.000 0.265 241 N C 0.627 176.324 175.510 0.310 0.000 1.195 241 N CA -0.081 53.104 53.050 0.224 0.000 0.943 241 N CB 0.919 39.520 38.487 0.190 0.000 1.115 241 N HN 0.779 nan 8.380 nan 0.000 0.481 242 A N 2.858 125.817 122.820 0.232 0.000 2.308 242 A HA 0.092 4.491 4.320 0.132 0.000 0.217 242 A C 0.645 178.279 177.584 0.083 0.000 1.216 242 A CA -0.128 51.998 52.037 0.147 0.000 0.864 242 A CB 0.101 19.154 19.000 0.090 0.000 0.902 242 A HN 0.588 nan 8.150 nan 0.000 0.499 243 T N 1.839 116.499 114.554 0.178 0.000 2.905 243 T HA 0.429 4.859 4.350 0.132 0.000 0.299 243 T C 0.284 175.011 174.700 0.045 0.000 1.024 243 T CA 0.970 63.178 62.100 0.180 0.000 1.151 243 T CB 0.634 69.545 68.868 0.071 0.000 0.987 243 T HN 0.720 nan 8.240 nan 0.000 0.535 244 A N 2.428 125.264 122.820 0.026 0.000 2.567 244 A HA 0.818 5.218 4.320 0.132 0.000 0.289 244 A C 1.327 178.900 177.584 -0.018 0.000 1.177 244 A CA -0.277 51.738 52.037 -0.036 0.000 0.694 244 A CB 0.595 19.525 19.000 -0.118 0.000 1.292 244 A HN 0.758 nan 8.150 nan 0.000 0.425 245 G N -0.895 107.887 108.800 -0.030 0.000 2.464 245 G HA2 0.351 4.390 3.960 0.132 0.000 0.217 245 G HA3 0.351 4.390 3.960 0.132 0.000 0.217 245 G C 0.679 175.568 174.900 -0.018 0.000 1.138 245 G CA 1.782 46.871 45.100 -0.018 0.000 0.793 245 G HN 1.598 nan 8.290 nan 0.000 0.539 246 T N -4.378 110.156 114.554 -0.033 0.000 2.883 246 T HA 0.291 4.721 4.350 0.132 0.000 0.296 246 T C 0.945 175.615 174.700 -0.050 0.000 1.117 246 T CA -0.177 61.904 62.100 -0.032 0.000 1.006 246 T CB 1.353 70.202 68.868 -0.032 0.000 1.191 246 T HN -0.082 nan 8.240 nan 0.000 0.508 247 C N 0.680 119.954 119.300 -0.044 0.000 2.413 247 C HA -0.025 4.514 4.460 0.132 0.000 0.276 247 C C 2.629 177.564 174.990 -0.091 0.000 1.248 247 C CA 1.035 60.014 59.018 -0.064 0.000 1.742 247 C CB -1.382 26.332 27.740 -0.044 0.000 2.017 247 C HN 1.021 nan 8.230 nan 0.000 0.481 248 E N 1.327 121.482 120.200 -0.075 0.000 2.058 248 E HA -0.172 4.257 4.350 0.132 0.000 0.194 248 E C 1.685 178.212 176.600 -0.122 0.000 0.997 248 E CA 1.501 57.851 56.400 -0.083 0.000 0.801 248 E CB -0.364 29.304 29.700 -0.053 0.000 0.746 248 E HN 0.534 nan 8.360 nan 0.000 0.450 249 D N -0.208 120.117 120.400 -0.126 0.000 2.144 249 D HA -0.143 4.576 4.640 0.132 0.000 0.199 249 D C 1.830 177.958 176.300 -0.288 0.000 0.984 249 D CA 0.850 54.735 54.000 -0.191 0.000 0.834 249 D CB -0.204 40.504 40.800 -0.153 0.000 0.955 249 D HN 0.160 nan 8.370 nan 0.000 0.465 250 M N -0.478 118.990 119.600 -0.220 0.000 2.117 250 M HA -0.163 4.396 4.480 0.132 0.000 0.262 250 M C 1.628 177.761 176.300 -0.279 0.000 1.065 250 M CA 1.198 56.359 55.300 -0.232 0.000 1.114 250 M CB 0.055 32.551 32.600 -0.172 0.000 1.361 250 M HN -0.089 nan 8.290 nan 0.000 0.408 251 M N 0.324 119.767 119.600 -0.262 0.000 2.175 251 M HA -0.141 4.418 4.480 0.132 0.000 0.264 251 M C 1.917 178.036 176.300 -0.301 0.000 1.063 251 M CA 1.628 56.736 55.300 -0.320 0.000 1.119 251 M CB -1.110 31.336 32.600 -0.256 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.244 120.000 120.400 -0.259 0.000 2.097 252 K HA -0.134 4.265 4.320 0.132 0.000 0.206 252 K C 2.112 178.518 176.600 -0.324 0.000 1.049 252 K CA 1.199 57.358 56.287 -0.213 0.000 0.933 252 K CB -0.006 32.386 32.500 -0.180 0.000 0.717 252 K HN 0.331 nan 8.250 nan 0.000 0.442 253 R N -0.086 120.047 120.500 -0.612 0.000 2.073 253 R HA -0.020 4.399 4.340 0.132 0.000 0.229 253 R C 2.349 178.657 176.300 0.014 0.000 1.120 253 R CA 1.112 56.787 56.100 -0.709 0.000 0.967 253 R CB -0.252 29.520 30.300 -0.881 0.000 0.862 253 R HN 0.135 nan 8.270 nan 0.000 0.436 254 A N 0.848 123.627 122.820 -0.069 0.000 1.930 254 A HA -0.081 4.318 4.320 0.132 0.000 0.217 254 A C 2.345 179.991 177.584 0.104 0.000 1.175 254 A CA 1.127 53.171 52.037 0.012 0.000 0.627 254 A CB -0.451 18.404 19.000 -0.242 0.000 0.815 254 A HN 0.097 nan 8.150 nan 0.000 0.443 255 V N -1.203 118.706 119.914 -0.008 0.000 2.343 255 V HA -0.219 3.981 4.120 0.132 0.000 0.247 255 V C 2.266 178.552 176.094 0.321 0.000 1.051 255 V CA 2.076 64.476 62.300 0.166 0.000 1.036 255 V CB -0.857 31.015 31.823 0.082 0.000 0.654 255 V HN 0.628 nan 8.190 nan 0.000 0.451 256 F N 1.466 121.546 119.950 0.216 0.000 2.234 256 F HA -0.069 4.538 4.527 0.133 0.000 0.299 256 F C 2.222 178.241 175.800 0.364 0.000 1.087 256 F CA 0.924 59.114 58.000 0.315 0.000 1.340 256 F CB -0.696 38.581 39.000 0.462 0.000 1.031 256 F HN 0.089 nan 8.300 nan 0.000 0.500 257 A N 0.617 123.626 122.820 0.315 0.000 1.902 257 A HA -0.183 4.216 4.320 0.132 0.000 0.217 257 A C 2.463 180.093 177.584 0.077 0.000 1.181 257 A CA 1.433 53.551 52.037 0.137 0.000 0.623 257 A CB -0.728 18.378 19.000 0.176 0.000 0.818 257 A HN 0.287 nan 8.150 nan 0.000 0.443 258 R N 0.076 120.678 120.500 0.169 0.000 2.081 258 R HA -0.163 4.256 4.340 0.132 0.000 0.235 258 R C 2.109 178.471 176.300 0.102 0.000 1.131 258 R CA 1.983 58.175 56.100 0.155 0.000 0.960 258 R CB -0.593 29.853 30.300 0.243 0.000 0.856 258 R HN 0.792 nan 8.270 nan 0.000 0.436 259 E N 0.228 120.494 120.200 0.110 0.000 2.085 259 E HA -0.172 4.257 4.350 0.132 0.000 0.194 259 E C 2.037 178.638 176.600 0.002 0.000 0.994 259 E CA 1.172 57.626 56.400 0.090 0.000 0.801 259 E CB -0.118 29.704 29.700 0.204 0.000 0.743 259 E HN 0.320 nan 8.360 nan 0.000 0.453 260 L N -0.472 120.674 121.223 -0.129 0.000 2.456 260 L HA 0.034 4.453 4.340 0.132 0.000 0.224 260 L C 1.670 178.587 176.870 0.079 0.000 1.148 260 L CA 0.633 55.420 54.840 -0.088 0.000 0.825 260 L CB -0.162 41.763 42.059 -0.223 0.000 0.937 260 L HN 0.502 nan 8.230 nan 0.000 0.450 261 G N 0.152 108.993 108.800 0.069 0.000 2.148 261 G HA2 -0.268 3.771 3.960 0.132 0.000 0.254 261 G HA3 -0.268 3.771 3.960 0.132 0.000 0.254 261 G C 0.432 175.418 174.900 0.142 0.000 0.981 261 G CA 0.258 45.423 45.100 0.110 0.000 0.670 261 G HN 0.275 nan 8.290 nan 0.000 0.528 262 V N -2.011 117.952 119.914 0.082 0.000 3.185 262 V HA 0.646 4.845 4.120 0.132 0.000 0.305 262 V C 0.162 176.275 176.094 0.032 0.000 1.090 262 V CA -0.653 61.661 62.300 0.024 0.000 1.107 262 V CB 1.018 32.792 31.823 -0.081 0.000 1.061 262 V HN 0.098 nan 8.190 nan 0.000 0.480 263 P HA 0.255 nan 4.420 nan 0.000 0.230 263 P C 0.141 177.449 177.300 0.013 0.000 1.168 263 P CA 0.774 63.894 63.100 0.034 0.000 0.793 263 P CB 0.638 32.384 31.700 0.076 0.000 0.851 264 I N 0.160 120.742 120.570 0.020 0.000 2.692 264 I HA 0.299 4.549 4.170 0.132 0.000 0.293 264 I C -1.038 175.067 176.117 -0.021 0.000 1.200 264 I CA -1.309 59.977 61.300 -0.024 0.000 1.036 264 I CB 2.555 40.515 38.000 -0.067 0.000 1.258 264 I HN -0.296 nan 8.210 nan 0.000 0.421 265 V N 4.262 124.159 119.914 -0.029 0.000 3.103 265 V HA 0.714 4.913 4.120 0.132 0.000 0.318 265 V C -0.621 175.473 176.094 -0.001 0.000 1.114 265 V CA -0.773 61.528 62.300 0.002 0.000 1.020 265 V CB 1.887 33.744 31.823 0.057 0.000 1.085 265 V HN 0.893 nan 8.190 nan 0.000 0.446 266 M N 1.652 121.293 119.600 0.069 0.000 2.572 266 M HA 0.718 5.277 4.480 0.132 0.000 0.299 266 M C -1.897 174.523 176.300 0.200 0.000 1.205 266 M CA -0.424 54.952 55.300 0.126 0.000 0.876 266 M CB 2.237 34.938 32.600 0.168 0.000 1.728 266 M HN 1.140 nan 8.290 nan 0.000 0.458 267 H N 1.058 120.168 119.070 0.067 0.000 2.954 267 H HA 0.423 5.058 4.556 0.132 0.000 0.361 267 H C -1.893 173.491 175.328 0.093 0.000 1.122 267 H CA -0.488 55.593 56.048 0.055 0.000 1.217 267 H CB 1.624 31.401 29.762 0.025 0.000 1.776 267 H HN 0.643 nan 8.280 nan 0.000 0.533 268 D N 4.760 124.938 120.400 -0.371 0.000 2.468 268 D HA 0.006 4.726 4.640 0.132 0.000 0.218 268 D C 0.818 176.834 176.300 -0.473 0.000 1.155 268 D CA -0.181 53.675 54.000 -0.241 0.000 0.924 268 D CB -0.207 40.477 40.800 -0.194 0.000 1.029 268 D HN 0.598 nan 8.370 nan 0.000 0.515 269 Y N 1.199 121.233 120.300 -0.442 0.000 2.315 269 Y HA -0.131 4.498 4.550 0.132 0.000 0.288 269 Y C 1.240 176.866 175.900 -0.457 0.000 1.154 269 Y CA 1.071 58.921 58.100 -0.417 0.000 1.229 269 Y CB -0.491 37.833 38.460 -0.228 0.000 0.980 269 Y HN 0.259 nan 8.280 nan 0.000 0.540 270 L N 0.325 121.100 121.223 -0.747 0.000 2.162 270 L HA -0.054 4.365 4.340 0.132 0.000 0.205 270 L C 2.582 179.237 176.870 -0.359 0.000 1.086 270 L CA 1.529 55.969 54.840 -0.667 0.000 0.778 270 L CB -0.802 40.925 42.059 -0.554 0.000 0.928 270 L HN 0.429 nan 8.230 nan 0.000 0.446 271 T N -3.648 110.743 114.554 -0.272 0.000 2.978 271 T HA 0.014 4.444 4.350 0.132 0.000 0.262 271 T C 1.876 176.482 174.700 -0.155 0.000 1.063 271 T CA 0.772 62.767 62.100 -0.176 0.000 1.140 271 T CB -0.372 68.417 68.868 -0.131 0.000 0.886 271 T HN 0.305 nan 8.240 nan 0.000 0.470 272 G N 1.320 109.990 108.800 -0.217 0.000 2.396 272 G HA2 0.438 4.477 3.960 0.132 0.000 0.214 272 G HA3 0.438 4.477 3.960 0.132 0.000 0.214 272 G C 0.884 175.761 174.900 -0.038 0.000 1.166 272 G CA 0.215 45.261 45.100 -0.089 0.000 0.793 272 G HN 1.207 nan 8.290 nan 0.000 0.533 273 G N -1.830 106.883 108.800 -0.146 0.000 2.619 273 G HA2 -0.040 3.999 3.960 0.132 0.000 0.686 273 G HA3 -0.040 3.999 3.960 0.132 0.000 0.686 273 G C 0.165 174.992 174.900 -0.122 0.000 1.256 273 G CA -0.165 44.844 45.100 -0.152 0.000 0.826 273 G HN 0.090 nan 8.290 nan 0.000 0.619 274 F N 0.567 120.583 119.950 0.111 0.000 2.171 274 F HA -0.006 4.600 4.527 0.132 0.000 0.300 274 F C 3.134 178.984 175.800 0.083 0.000 1.090 274 F CA 2.325 60.399 58.000 0.122 0.000 1.293 274 F CB -0.629 38.435 39.000 0.106 0.000 1.013 274 F HN 0.553 nan 8.300 nan 0.000 0.486 275 T N -0.170 114.517 114.554 0.221 0.000 2.708 275 T HA -0.197 4.232 4.350 0.132 0.000 0.266 275 T C 2.311 177.050 174.700 0.065 0.000 1.037 275 T CA 1.449 63.624 62.100 0.125 0.000 1.146 275 T CB -0.703 68.223 68.868 0.097 0.000 0.865 275 T HN 0.285 nan 8.240 nan 0.000 0.435 276 A N 1.914 124.773 122.820 0.064 0.000 1.930 276 A HA -0.126 4.273 4.320 0.132 0.000 0.217 276 A C 2.265 179.817 177.584 -0.053 0.000 1.175 276 A CA 1.546 53.588 52.037 0.009 0.000 0.627 276 A CB -0.795 18.235 19.000 0.050 0.000 0.815 276 A HN 0.551 nan 8.150 nan 0.000 0.443 277 N N -0.411 118.334 118.700 0.076 0.000 2.084 277 N HA -0.154 4.666 4.740 0.132 0.000 0.190 277 N C 1.611 177.106 175.510 -0.025 0.000 1.030 277 N CA 2.077 55.168 53.050 0.068 0.000 0.849 277 N CB -0.166 38.471 38.487 0.251 0.000 1.012 277 N HN 0.432 nan 8.380 nan 0.000 0.423 278 T N -0.137 114.406 114.554 -0.018 0.000 2.746 278 T HA -0.090 4.340 4.350 0.132 0.000 0.267 278 T C 1.862 176.333 174.700 -0.382 0.000 1.039 278 T CA 1.638 63.622 62.100 -0.193 0.000 1.142 278 T CB -0.615 68.174 68.868 -0.131 0.000 0.866 278 T HN 0.310 nan 8.240 nan 0.000 0.444 279 T N 2.207 116.642 114.554 -0.197 0.000 2.708 279 T HA -0.049 4.381 4.350 0.132 0.000 0.266 279 T C 1.876 176.539 174.700 -0.061 0.000 1.037 279 T CA 0.927 62.957 62.100 -0.117 0.000 1.146 279 T CB -0.469 68.361 68.868 -0.064 0.000 0.865 279 T HN 0.107 nan 8.240 nan 0.000 0.435 280 L N 1.038 122.194 121.223 -0.112 0.000 2.083 280 L HA 0.018 4.437 4.340 0.132 0.000 0.209 280 L C 2.612 179.498 176.870 0.026 0.000 1.083 280 L CA 1.778 56.573 54.840 -0.075 0.000 0.752 280 L CB -1.042 40.870 42.059 -0.247 0.000 0.899 280 L HN 0.198 nan 8.230 nan 0.000 0.433 281 S N -1.549 114.133 115.700 -0.031 0.000 2.368 281 S HA -0.231 4.318 4.470 0.132 0.000 0.225 281 S C 2.080 176.755 174.600 0.125 0.000 1.030 281 S CA 1.259 59.468 58.200 0.015 0.000 0.999 281 S CB -0.400 62.786 63.200 -0.023 0.000 0.844 281 S HN 0.661 nan 8.310 nan 0.000 0.459 282 H N -0.650 118.440 119.070 0.034 0.000 2.353 282 H HA -0.019 4.616 4.556 0.132 0.000 0.300 282 H C 1.799 177.146 175.328 0.031 0.000 1.090 282 H CA 1.603 57.663 56.048 0.021 0.000 1.327 282 H CB -1.083 28.697 29.762 0.031 0.000 1.383 282 H HN 0.654 nan 8.280 nan 0.000 0.508 283 Y N 0.523 120.883 120.300 0.100 0.000 2.224 283 Y HA -0.220 4.410 4.550 0.132 0.000 0.289 283 Y C 2.471 178.400 175.900 0.047 0.000 1.146 283 Y CA 1.194 59.327 58.100 0.054 0.000 1.182 283 Y CB -0.547 37.928 38.460 0.025 0.000 0.983 283 Y HN 0.134 nan 8.280 nan 0.000 0.524 284 C N 0.219 119.593 119.300 0.123 0.000 2.425 284 C HA -0.123 4.416 4.460 0.132 0.000 0.277 284 C C 2.755 177.741 174.990 -0.007 0.000 1.280 284 C CA 1.417 60.479 59.018 0.073 0.000 1.744 284 C CB -1.169 26.643 27.740 0.120 0.000 1.989 284 C HN 0.583 nan 8.230 nan 0.000 0.491 285 R N 1.788 122.245 120.500 -0.072 0.000 2.073 285 R HA -0.085 4.334 4.340 0.132 0.000 0.234 285 R C 1.495 177.725 176.300 -0.117 0.000 1.134 285 R CA 1.935 57.933 56.100 -0.169 0.000 0.952 285 R CB -0.878 29.339 30.300 -0.139 0.000 0.850 285 R HN 0.422 nan 8.270 nan 0.000 0.433 286 D N -0.263 120.057 120.400 -0.133 0.000 2.348 286 D HA -0.036 4.683 4.640 0.132 0.000 0.216 286 D C 0.306 176.489 176.300 -0.194 0.000 0.970 286 D CA 0.741 54.651 54.000 -0.151 0.000 0.889 286 D CB 0.050 40.764 40.800 -0.145 0.000 0.912 286 D HN 0.351 nan 8.370 nan 0.000 0.524 287 N N -0.713 117.837 118.700 -0.250 0.000 2.170 287 N HA 0.109 4.928 4.740 0.132 0.000 0.222 287 N C 0.906 176.381 175.510 -0.058 0.000 1.218 287 N CA 0.303 53.220 53.050 -0.221 0.000 0.889 287 N CB 1.928 40.135 38.487 -0.468 0.000 1.083 287 N HN 0.061 nan 8.380 nan 0.000 0.520 288 G N 1.577 110.408 108.800 0.052 0.000 2.160 288 G HA2 -0.269 3.770 3.960 0.132 0.000 0.251 288 G HA3 -0.269 3.770 3.960 0.132 0.000 0.251 288 G C -0.115 174.815 174.900 0.050 0.000 1.008 288 G CA 0.129 45.311 45.100 0.136 0.000 0.724 288 G HN 0.240 nan 8.290 nan 0.000 0.514 289 L N 0.035 121.345 121.223 0.146 0.000 2.312 289 L HA 0.577 4.997 4.340 0.132 0.000 0.281 289 L C 1.148 178.084 176.870 0.111 0.000 1.070 289 L CA -1.005 53.883 54.840 0.079 0.000 0.805 289 L CB 1.223 43.348 42.059 0.111 0.000 1.174 289 L HN 0.050 nan 8.230 nan 0.000 0.434 290 L N 3.425 124.616 121.223 -0.054 0.000 2.436 290 L HA 0.290 4.710 4.340 0.132 0.000 0.265 290 L C -0.435 176.387 176.870 -0.080 0.000 1.168 290 L CA -0.356 54.447 54.840 -0.061 0.000 0.815 290 L CB 1.094 43.050 42.059 -0.171 0.000 1.109 290 L HN 0.383 nan 8.230 nan 0.000 0.462 291 L N 2.232 123.380 121.223 -0.125 0.000 2.372 291 L HA 0.346 4.765 4.340 0.132 0.000 0.273 291 L C -0.685 176.012 176.870 -0.288 0.000 0.989 291 L CA -0.238 54.515 54.840 -0.144 0.000 0.841 291 L CB 1.127 43.155 42.059 -0.052 0.000 1.225 291 L HN 0.466 nan 8.230 nan 0.000 0.414 292 H N 5.513 124.302 119.070 -0.468 0.000 2.562 292 H HA 0.572 5.208 4.556 0.132 0.000 0.314 292 H C -0.845 174.358 175.328 -0.210 0.000 1.079 292 H CA -0.517 55.198 56.048 -0.554 0.000 1.349 292 H CB 0.729 29.892 29.762 -0.999 0.000 1.432 292 H HN 0.519 nan 8.280 nan 0.000 0.479 293 I N 5.787 126.053 120.570 -0.506 0.000 2.354 293 I HA 0.127 4.377 4.170 0.132 0.000 0.292 293 I C 0.083 176.086 176.117 -0.191 0.000 0.989 293 I CA -0.404 60.735 61.300 -0.268 0.000 1.188 293 I CB 0.954 38.757 38.000 -0.327 0.000 1.342 293 I HN 0.730 nan 8.210 nan 0.000 0.457 294 H N 7.461 126.493 119.070 -0.063 0.000 2.457 294 H HA 0.347 4.982 4.556 0.132 0.000 0.335 294 H C 0.195 175.543 175.328 0.033 0.000 1.115 294 H CA -0.556 55.441 56.048 -0.086 0.000 1.219 294 H CB 1.584 31.284 29.762 -0.103 0.000 1.471 294 H HN 0.592 nan 8.280 nan 0.000 0.491 295 R N 3.130 123.557 120.500 -0.121 0.000 2.721 295 R HA 0.444 4.863 4.340 0.132 0.000 0.296 295 R C 0.014 176.381 176.300 0.112 0.000 1.174 295 R CA -0.524 55.630 56.100 0.090 0.000 1.129 295 R CB -0.083 30.217 30.300 0.000 0.000 1.316 295 R HN 0.354 nan 8.270 nan 0.000 0.571 296 A N 1.527 124.512 122.820 0.275 0.000 2.587 296 A HA 0.069 4.468 4.320 0.132 0.000 0.233 296 A C 1.009 178.634 177.584 0.069 0.000 1.049 296 A CA 0.812 52.975 52.037 0.210 0.000 0.754 296 A CB -0.087 18.991 19.000 0.130 0.000 0.977 296 A HN 0.886 nan 8.150 nan 0.000 0.509 297 M N 0.456 120.076 119.600 0.034 0.000 2.979 297 M HA -0.319 4.240 4.480 0.132 0.000 0.202 297 M C 0.984 177.240 176.300 -0.074 0.000 0.602 297 M CA 2.082 57.354 55.300 -0.047 0.000 0.774 297 M CB -2.128 30.431 32.600 -0.068 0.000 2.769 297 M HN 1.276 nan 8.290 nan 0.000 0.294 298 H N -0.619 118.406 119.070 -0.074 0.000 2.387 298 H HA 0.188 4.823 4.556 0.132 0.000 0.299 298 H C 1.763 177.058 175.328 -0.054 0.000 1.099 298 H CA 2.055 58.070 56.048 -0.055 0.000 1.315 298 H CB -0.605 29.139 29.762 -0.029 0.000 1.380 298 H HN 0.523 nan 8.280 nan 0.000 0.513 299 A N 1.100 123.359 122.820 -0.935 0.000 2.121 299 A HA -0.029 4.371 4.320 0.132 0.000 0.218 299 A C 2.462 179.891 177.584 -0.259 0.000 1.154 299 A CA 1.186 52.852 52.037 -0.619 0.000 0.679 299 A CB -0.705 17.950 19.000 -0.577 0.000 0.795 299 A HN 0.375 nan 8.150 nan 0.000 0.458 300 V N -0.346 119.451 119.914 -0.194 0.000 2.515 300 V HA -0.197 4.002 4.120 0.132 0.000 0.250 300 V C 2.195 178.243 176.094 -0.076 0.000 1.058 300 V CA 1.936 64.170 62.300 -0.109 0.000 1.064 300 V CB -0.456 31.314 31.823 -0.088 0.000 0.675 300 V HN 0.607 nan 8.190 nan 0.000 0.461 301 I N 0.622 121.142 120.570 -0.082 0.000 2.810 301 I HA -0.012 4.238 4.170 0.132 0.000 0.262 301 I C 1.909 178.008 176.117 -0.030 0.000 1.131 301 I CA 1.048 62.315 61.300 -0.055 0.000 1.453 301 I CB -0.209 37.747 38.000 -0.072 0.000 1.161 301 I HN 0.417 nan 8.210 nan 0.000 0.444 302 D N 0.496 120.875 120.400 -0.036 0.000 2.349 302 D HA -0.089 4.630 4.640 0.132 0.000 0.214 302 D C 1.878 178.155 176.300 -0.038 0.000 1.063 302 D CA 0.141 54.124 54.000 -0.029 0.000 0.847 302 D CB -0.128 40.676 40.800 0.006 0.000 0.933 302 D HN 0.105 nan 8.370 nan 0.000 0.513 303 R N 0.059 120.533 120.500 -0.043 0.000 2.061 303 R HA -0.047 4.372 4.340 0.132 0.000 0.230 303 R C 0.467 176.780 176.300 0.021 0.000 1.140 303 R CA 0.965 57.049 56.100 -0.025 0.000 0.940 303 R CB -0.068 30.201 30.300 -0.053 0.000 0.839 303 R HN 0.046 nan 8.270 nan 0.000 0.429 304 Q N 1.130 120.954 119.800 0.040 0.000 2.332 304 Q HA -0.033 4.386 4.340 0.132 0.000 0.263 304 Q C 0.176 176.232 176.000 0.094 0.000 0.979 304 Q CA 0.323 56.166 55.803 0.066 0.000 0.885 304 Q CB 1.422 30.205 28.738 0.075 0.000 1.218 304 Q HN 0.276 nan 8.270 nan 0.000 0.405 305 K N 2.794 123.251 120.400 0.094 0.000 2.211 305 K HA -0.140 4.259 4.320 0.132 0.000 0.203 305 K C 1.094 177.760 176.600 0.110 0.000 1.050 305 K CA 1.252 57.605 56.287 0.110 0.000 0.945 305 K CB 0.325 32.881 32.500 0.094 0.000 0.732 305 K HN 0.587 nan 8.250 nan 0.000 0.451 306 N N -0.734 118.033 118.700 0.112 0.000 2.395 306 N HA -0.119 4.700 4.740 0.132 0.000 0.175 306 N C -0.162 175.462 175.510 0.189 0.000 1.029 306 N CA 0.701 53.825 53.050 0.123 0.000 0.897 306 N CB 0.008 38.558 38.487 0.105 0.000 0.991 306 N HN 0.203 nan 8.380 nan 0.000 0.441 307 H N -1.333 117.798 119.070 0.102 0.000 2.947 307 H HA 0.570 5.206 4.556 0.132 0.000 0.354 307 H C 0.060 175.487 175.328 0.164 0.000 1.085 307 H CA 0.326 56.467 56.048 0.156 0.000 1.253 307 H CB 1.538 31.378 29.762 0.130 0.000 1.757 307 H HN 0.350 nan 8.280 nan 0.000 0.523 308 G N 2.580 111.423 108.800 0.072 0.000 2.236 308 G HA2 0.012 4.051 3.960 0.132 0.000 0.231 308 G HA3 0.012 4.051 3.960 0.132 0.000 0.231 308 G C -1.525 173.399 174.900 0.041 0.000 1.334 308 G CA -0.390 44.744 45.100 0.057 0.000 1.137 308 G HN 0.617 nan 8.290 nan 0.000 0.482 309 M N 0.909 120.496 119.600 -0.023 0.000 2.326 309 M HA 0.369 4.929 4.480 0.132 0.000 0.292 309 M C -0.419 175.896 176.300 0.025 0.000 1.081 309 M CA -0.824 54.458 55.300 -0.030 0.000 0.919 309 M CB 2.331 34.828 32.600 -0.172 0.000 1.634 309 M HN 0.755 nan 8.290 nan 0.000 0.451 310 H N 1.900 120.978 119.070 0.013 0.000 2.690 310 H HA 0.074 4.709 4.556 0.132 0.000 0.365 310 H C 0.117 175.482 175.328 0.062 0.000 1.142 310 H CA 0.664 56.752 56.048 0.067 0.000 1.417 310 H CB 0.917 30.723 29.762 0.073 0.000 1.446 310 H HN 0.772 nan 8.280 nan 0.000 0.599 311 F N 4.817 124.499 119.950 -0.446 0.000 2.202 311 F HA -0.211 4.396 4.527 0.132 0.000 0.301 311 F C 2.597 178.311 175.800 -0.143 0.000 1.082 311 F CA 1.740 59.580 58.000 -0.266 0.000 1.313 311 F CB -0.126 38.602 39.000 -0.453 0.000 1.024 311 F HN 0.682 nan 8.300 nan 0.000 0.495 312 R N -0.361 120.135 120.500 -0.007 0.000 2.127 312 R HA -0.117 4.302 4.340 0.132 0.000 0.238 312 R C 1.799 178.040 176.300 -0.100 0.000 1.134 312 R CA 1.881 57.923 56.100 -0.097 0.000 0.975 312 R CB -1.402 29.031 30.300 0.221 0.000 0.865 312 R HN 0.296 nan 8.270 nan 0.000 0.447 313 V N 1.926 121.834 119.914 -0.011 0.000 2.379 313 V HA -0.162 4.038 4.120 0.132 0.000 0.245 313 V C 2.454 178.594 176.094 0.076 0.000 1.044 313 V CA 1.520 63.851 62.300 0.051 0.000 1.036 313 V CB -0.358 31.497 31.823 0.053 0.000 0.664 313 V HN 0.287 nan 8.190 nan 0.000 0.453 314 L N 0.115 121.322 121.223 -0.026 0.000 2.141 314 L HA -0.094 4.326 4.340 0.132 0.000 0.209 314 L C 2.669 179.501 176.870 -0.063 0.000 1.094 314 L CA 1.326 56.232 54.840 0.110 0.000 0.763 314 L CB -0.806 41.320 42.059 0.111 0.000 0.908 314 L HN 0.354 nan 8.230 nan 0.000 0.437 315 A N 0.263 122.759 122.820 -0.541 0.000 1.930 315 A HA -0.162 4.237 4.320 0.132 0.000 0.217 315 A C 2.356 179.834 177.584 -0.176 0.000 1.175 315 A CA 1.300 53.031 52.037 -0.509 0.000 0.627 315 A CB -0.224 18.332 19.000 -0.740 0.000 0.815 315 A HN 0.287 nan 8.150 nan 0.000 0.443 316 K N -0.239 120.129 120.400 -0.053 0.000 2.057 316 K HA -0.017 4.383 4.320 0.132 0.000 0.206 316 K C 2.331 178.929 176.600 -0.004 0.000 1.050 316 K CA 0.986 57.338 56.287 0.108 0.000 0.935 316 K CB -0.305 32.309 32.500 0.189 0.000 0.715 316 K HN 0.425 nan 8.250 nan 0.000 0.439 317 A N 2.098 124.882 122.820 -0.061 0.000 1.883 317 A HA -0.170 4.230 4.320 0.132 0.000 0.217 317 A C 2.070 179.610 177.584 -0.073 0.000 1.186 317 A CA 1.129 53.028 52.037 -0.230 0.000 0.624 317 A CB -0.653 18.180 19.000 -0.279 0.000 0.822 317 A HN 0.248 nan 8.150 nan 0.000 0.444 318 L N -0.327 120.934 121.223 0.064 0.000 2.083 318 L HA -0.144 4.276 4.340 0.132 0.000 0.209 318 L C 2.465 179.243 176.870 -0.152 0.000 1.083 318 L CA 2.369 57.166 54.840 -0.071 0.000 0.752 318 L CB -0.792 41.032 42.059 -0.392 0.000 0.899 318 L HN 0.551 nan 8.230 nan 0.000 0.433 319 R N -0.558 119.829 120.500 -0.189 0.000 2.148 319 R HA -0.129 4.291 4.340 0.132 0.000 0.227 319 R C 2.292 178.476 176.300 -0.193 0.000 1.103 319 R CA 0.999 56.943 56.100 -0.261 0.000 0.983 319 R CB 0.036 30.040 30.300 -0.493 0.000 0.874 319 R HN 0.418 nan 8.270 nan 0.000 0.451 320 L N -0.987 120.113 121.223 -0.204 0.000 2.084 320 L HA -0.045 4.375 4.340 0.132 0.000 0.202 320 L C 2.539 179.321 176.870 -0.147 0.000 1.074 320 L CA 1.079 55.712 54.840 -0.346 0.000 0.757 320 L CB -0.579 40.908 42.059 -0.952 0.000 0.918 320 L HN 0.202 nan 8.230 nan 0.000 0.444 321 S N -0.691 114.954 115.700 -0.092 0.000 2.356 321 S HA 0.015 4.564 4.470 0.132 0.000 0.223 321 S C 0.843 175.473 174.600 0.051 0.000 1.032 321 S CA 1.161 59.408 58.200 0.078 0.000 1.005 321 S CB -0.256 63.064 63.200 0.200 0.000 0.867 321 S HN 0.604 nan 8.310 nan 0.000 0.449 322 G N -1.684 107.109 108.800 -0.012 0.000 2.801 322 G HA2 0.438 4.478 3.960 0.132 0.000 0.648 322 G HA3 0.438 4.478 3.960 0.132 0.000 0.648 322 G C -0.334 174.518 174.900 -0.079 0.000 1.415 322 G CA -0.444 44.634 45.100 -0.037 0.000 0.887 322 G HN 1.123 nan 8.290 nan 0.000 0.627 323 G N 0.371 109.105 108.800 -0.109 0.000 2.596 323 G HA2 0.601 4.640 3.960 0.132 0.000 0.296 323 G HA3 0.601 4.640 3.960 0.132 0.000 0.296 323 G C -0.209 174.619 174.900 -0.120 0.000 1.513 323 G CA 0.305 45.323 45.100 -0.137 0.000 0.851 323 G HN 0.398 nan 8.290 nan 0.000 0.548 324 D N -0.462 119.868 120.400 -0.117 0.000 2.277 324 D HA 0.098 4.817 4.640 0.132 0.000 0.209 324 D C 0.391 176.717 176.300 0.043 0.000 0.970 324 D CA 1.006 54.975 54.000 -0.051 0.000 0.874 324 D CB 0.395 41.163 40.800 -0.054 0.000 0.982 324 D HN 0.564 nan 8.370 nan 0.000 0.504 325 H N -0.818 118.116 119.070 -0.226 0.000 2.731 325 H HA 0.581 5.216 4.556 0.133 0.000 0.368 325 H C -1.022 174.087 175.328 -0.365 0.000 1.168 325 H CA -1.030 54.845 56.048 -0.288 0.000 1.181 325 H CB 2.947 32.490 29.762 -0.366 0.000 1.743 325 H HN -0.133 nan 8.280 nan 0.000 0.547 326 I N 1.243 121.703 120.570 -0.182 0.000 2.610 326 I HA 0.107 4.356 4.170 0.132 0.000 0.289 326 I C -0.857 175.177 176.117 -0.138 0.000 1.163 326 I CA -0.221 60.972 61.300 -0.178 0.000 1.044 326 I CB 1.310 39.249 38.000 -0.102 0.000 1.251 326 I HN 0.668 nan 8.210 nan 0.000 0.424 327 H N 5.101 124.020 119.070 -0.252 0.000 2.964 327 H HA 0.252 4.888 4.556 0.132 0.000 0.328 327 H C 0.288 175.479 175.328 -0.227 0.000 1.030 327 H CA 1.085 56.977 56.048 -0.259 0.000 1.445 327 H CB 0.961 30.484 29.762 -0.397 0.000 1.449 327 H HN 0.668 nan 8.280 nan 0.000 0.581 328 S N 1.959 117.596 115.700 -0.105 0.000 3.031 328 S HA 0.372 4.921 4.470 0.132 0.000 0.253 328 S C 0.806 175.432 174.600 0.043 0.000 0.996 328 S CA 0.102 58.307 58.200 0.009 0.000 1.098 328 S CB 0.749 64.194 63.200 0.408 0.000 1.042 328 S HN 1.091 nan 8.310 nan 0.000 0.593 329 G N 1.231 109.979 108.800 -0.086 0.000 2.482 329 G HA2 -0.059 3.980 3.960 0.132 0.000 0.214 329 G HA3 -0.059 3.980 3.960 0.132 0.000 0.214 329 G C 0.208 175.115 174.900 0.012 0.000 1.271 329 G CA 0.389 45.478 45.100 -0.019 0.000 0.944 329 G HN 1.121 nan 8.290 nan 0.000 0.568 330 T N -2.073 112.517 114.554 0.060 0.000 3.191 330 T HA 0.432 4.861 4.350 0.132 0.000 0.285 330 T C 1.859 176.617 174.700 0.097 0.000 0.887 330 T CA 1.652 63.783 62.100 0.052 0.000 0.881 330 T CB -0.263 68.563 68.868 -0.071 0.000 1.217 330 T HN 2.183 nan 8.240 nan 0.000 0.591 331 V N 1.156 121.112 119.914 0.071 0.000 0.662 331 V HA -0.377 3.822 4.120 0.132 0.000 0.092 331 V C 1.647 177.746 176.094 0.008 0.000 1.183 331 V CA 2.370 64.676 62.300 0.011 0.000 3.189 331 V CB -2.019 29.754 31.823 -0.082 0.000 0.403 331 V HN 0.571 nan 8.190 nan 0.000 0.389 339 R N 1.934 122.413 120.500 -0.035 0.000 2.115 339 R HA -0.219 4.201 4.340 0.132 0.000 0.239 339 R C 0.659 176.890 176.300 -0.114 0.000 1.133 339 R CA 2.622 58.666 56.100 -0.092 0.000 0.935 339 R CB 0.166 30.413 30.300 -0.088 0.000 0.853 339 R HN 0.220 nan 8.270 nan 0.000 0.433 340 D N 0.220 120.575 120.400 -0.075 0.000 2.123 340 D HA -0.164 4.555 4.640 0.132 0.000 0.196 340 D C 1.872 178.130 176.300 -0.069 0.000 0.992 340 D CA 1.122 55.077 54.000 -0.075 0.000 0.833 340 D CB -0.153 40.618 40.800 -0.049 0.000 0.954 340 D HN 0.225 nan 8.370 nan 0.000 0.455 341 I N 0.916 121.476 120.570 -0.016 0.000 2.179 341 I HA -0.208 4.041 4.170 0.132 0.000 0.242 341 I C 2.275 178.380 176.117 -0.021 0.000 1.088 341 I CA 1.275 62.607 61.300 0.054 0.000 1.357 341 I CB -1.454 36.654 38.000 0.179 0.000 1.051 341 I HN 0.029 nan 8.210 nan 0.000 0.409 342 T N 1.581 116.037 114.554 -0.164 0.000 2.708 342 T HA -0.129 4.300 4.350 0.132 0.000 0.266 342 T C 2.135 176.382 174.700 -0.756 0.000 1.037 342 T CA 1.159 62.871 62.100 -0.646 0.000 1.146 342 T CB -0.411 68.245 68.868 -0.354 0.000 0.865 342 T HN 0.241 nan 8.240 nan 0.000 0.435 343 L N 0.682 121.660 121.223 -0.409 0.000 2.131 343 L HA -0.028 4.391 4.340 0.132 0.000 0.210 343 L C 2.940 179.681 176.870 -0.216 0.000 1.092 343 L CA 1.144 55.795 54.840 -0.315 0.000 0.759 343 L CB -0.978 40.944 42.059 -0.228 0.000 0.903 343 L HN 0.367 nan 8.230 nan 0.000 0.435 344 G N 1.095 109.796 108.800 -0.165 0.000 2.433 344 G HA2 -0.320 3.719 3.960 0.132 0.000 0.216 344 G HA3 -0.320 3.719 3.960 0.132 0.000 0.216 344 G C 1.306 176.241 174.900 0.058 0.000 1.186 344 G CA 0.941 46.020 45.100 -0.034 0.000 0.779 344 G HN 0.494 nan 8.290 nan 0.000 0.543 345 F N 0.652 120.668 119.950 0.110 0.000 2.558 345 F HA 0.270 4.877 4.527 0.132 0.000 0.298 345 F C 2.068 177.939 175.800 0.119 0.000 1.119 345 F CA -0.060 58.020 58.000 0.133 0.000 1.451 345 F CB -0.696 38.421 39.000 0.194 0.000 1.091 345 F HN -0.012 nan 8.300 nan 0.000 0.563 346 V N 1.244 121.134 119.914 -0.040 0.000 2.358 346 V HA -0.231 3.968 4.120 0.132 0.000 0.246 346 V C 2.077 178.217 176.094 0.076 0.000 1.047 346 V CA 2.262 64.596 62.300 0.056 0.000 1.035 346 V CB -0.639 31.158 31.823 -0.043 0.000 0.658 346 V HN 0.230 nan 8.190 nan 0.000 0.452 347 D N 0.080 120.509 120.400 0.047 0.000 2.144 347 D HA -0.108 4.612 4.640 0.132 0.000 0.199 347 D C 2.082 178.443 176.300 0.101 0.000 0.984 347 D CA 1.103 55.140 54.000 0.061 0.000 0.834 347 D CB -0.219 40.611 40.800 0.050 0.000 0.955 347 D HN 0.337 nan 8.370 nan 0.000 0.465 348 L N -0.027 121.291 121.223 0.157 0.000 2.201 348 L HA -0.091 4.328 4.340 0.132 0.000 0.212 348 L C 2.312 179.212 176.870 0.050 0.000 1.105 348 L CA 0.517 55.497 54.840 0.233 0.000 0.775 348 L CB -0.136 42.099 42.059 0.294 0.000 0.913 348 L HN 0.047 nan 8.230 nan 0.000 0.440 349 L N -1.209 120.018 121.223 0.006 0.000 2.249 349 L HA -0.022 4.398 4.340 0.132 0.000 0.207 349 L C 2.648 179.396 176.870 -0.203 0.000 1.090 349 L CA 0.681 55.438 54.840 -0.138 0.000 0.802 349 L CB -0.128 41.932 42.059 0.002 0.000 0.947 349 L HN 0.159 nan 8.230 nan 0.000 0.453 350 R N -0.809 119.635 120.500 -0.094 0.000 2.123 350 R HA 0.076 4.495 4.340 0.132 0.000 0.209 350 R C 0.030 176.288 176.300 -0.069 0.000 1.078 350 R CA 0.146 56.201 56.100 -0.075 0.000 1.028 350 R CB 0.120 30.416 30.300 -0.006 0.000 0.939 350 R HN 0.227 nan 8.270 nan 0.000 0.463 351 D N 0.479 120.869 120.400 -0.015 0.000 2.383 351 D HA -0.012 4.708 4.640 0.132 0.000 0.248 351 D C 0.283 176.662 176.300 0.132 0.000 1.170 351 D CA 0.031 54.070 54.000 0.066 0.000 0.977 351 D CB 0.973 41.845 40.800 0.121 0.000 1.120 351 D HN -0.065 nan 8.370 nan 0.000 0.481 352 D N -1.425 119.105 120.400 0.217 0.000 2.305 352 D HA -0.071 4.648 4.640 0.132 0.000 0.206 352 D C -0.706 175.887 176.300 0.489 0.000 0.974 352 D CA 0.440 54.640 54.000 0.333 0.000 0.871 352 D CB 0.245 41.183 40.800 0.230 0.000 0.947 352 D HN 0.320 nan 8.370 nan 0.000 0.516 353 Y N -0.525 119.919 120.300 0.240 0.000 2.399 353 Y HA 0.404 5.033 4.550 0.132 0.000 0.327 353 Y C -1.617 174.374 175.900 0.153 0.000 1.111 353 Y CA -0.744 57.461 58.100 0.174 0.000 1.047 353 Y CB 1.741 40.262 38.460 0.102 0.000 1.259 353 Y HN -0.305 nan 8.280 nan 0.000 0.434 354 T N 5.567 119.875 114.554 -0.410 0.000 2.881 354 T HA 0.259 4.688 4.350 0.132 0.000 0.291 354 T C -0.893 173.552 174.700 -0.425 0.000 0.990 354 T CA -0.733 61.219 62.100 -0.248 0.000 0.976 354 T CB 1.406 70.268 68.868 -0.010 0.000 0.970 354 T HN 0.636 nan 8.240 nan 0.000 0.438 355 E N 2.083 122.116 120.200 -0.279 0.000 2.366 355 E HA 0.184 4.613 4.350 0.132 0.000 0.266 355 E C 0.240 176.792 176.600 -0.081 0.000 1.051 355 E CA -0.601 55.697 56.400 -0.169 0.000 0.884 355 E CB 0.778 30.477 29.700 -0.001 0.000 1.006 355 E HN 0.401 nan 8.360 nan 0.000 0.417 356 K N 2.338 122.707 120.400 -0.051 0.000 2.550 356 K HA -0.126 4.273 4.320 0.132 0.000 0.280 356 K C -0.953 175.610 176.600 -0.061 0.000 0.987 356 K CA 0.710 56.971 56.287 -0.044 0.000 1.048 356 K CB 0.315 32.798 32.500 -0.029 0.000 0.879 356 K HN 0.347 nan 8.250 nan 0.000 0.491 357 D N 3.768 124.112 120.400 -0.095 0.000 2.445 357 D HA 0.143 4.862 4.640 0.132 0.000 0.236 357 D C 0.384 176.586 176.300 -0.163 0.000 1.315 357 D CA -0.471 53.469 54.000 -0.100 0.000 0.924 357 D CB 0.533 41.295 40.800 -0.063 0.000 1.447 357 D HN 0.487 nan 8.370 nan 0.000 0.532 358 R N 0.735 121.108 120.500 -0.211 0.000 2.117 358 R HA -0.121 4.298 4.340 0.132 0.000 0.243 358 R C 1.944 178.126 176.300 -0.198 0.000 1.143 358 R CA 1.507 57.426 56.100 -0.300 0.000 0.968 358 R CB -1.108 29.038 30.300 -0.256 0.000 0.863 358 R HN 0.518 nan 8.270 nan 0.000 0.444 359 S N 0.296 115.922 115.700 -0.122 0.000 2.440 359 S HA -0.111 4.438 4.470 0.132 0.000 0.238 359 S C 1.668 176.223 174.600 -0.074 0.000 1.010 359 S CA 0.991 59.141 58.200 -0.082 0.000 0.972 359 S CB -0.079 63.086 63.200 -0.058 0.000 0.774 359 S HN 0.266 nan 8.310 nan 0.000 0.501 360 R N 0.064 120.512 120.500 -0.086 0.000 2.546 360 R HA 0.343 4.763 4.340 0.132 0.000 0.320 360 R C 1.194 177.461 176.300 -0.056 0.000 1.021 360 R CA 0.392 56.456 56.100 -0.060 0.000 1.088 360 R CB 0.251 30.521 30.300 -0.050 0.000 1.278 360 R HN 0.522 nan 8.270 nan 0.000 0.557 361 G N 1.364 110.095 108.800 -0.115 0.000 2.168 361 G HA2 -0.282 3.757 3.960 0.132 0.000 0.257 361 G HA3 -0.282 3.757 3.960 0.132 0.000 0.257 361 G C 0.094 174.958 174.900 -0.059 0.000 0.997 361 G CA 0.048 45.084 45.100 -0.107 0.000 0.708 361 G HN 0.294 nan 8.290 nan 0.000 0.520 362 I N 0.623 121.119 120.570 -0.123 0.000 2.287 362 I HA 0.329 4.578 4.170 0.132 0.000 0.290 362 I C 1.231 177.258 176.117 -0.150 0.000 1.069 362 I CA -0.955 60.329 61.300 -0.027 0.000 1.237 362 I CB 0.493 38.489 38.000 -0.006 0.000 1.418 362 I HN 0.077 nan 8.210 nan 0.000 0.481 363 Y N 5.066 125.278 120.300 -0.147 0.000 2.457 363 Y HA 0.126 4.756 4.550 0.132 0.000 0.292 363 Y C 0.286 175.822 175.900 -0.608 0.000 1.125 363 Y CA 0.668 58.542 58.100 -0.377 0.000 1.254 363 Y CB -0.010 38.116 38.460 -0.556 0.000 1.012 363 Y HN 0.301 nan 8.280 nan 0.000 0.555 364 F N -1.866 118.204 119.950 0.199 0.000 2.588 364 F HA 0.383 4.989 4.527 0.132 0.000 0.310 364 F C 0.177 175.979 175.800 0.004 0.000 1.082 364 F CA -1.731 56.337 58.000 0.112 0.000 0.929 364 F CB 1.065 40.132 39.000 0.110 0.000 1.254 364 F HN -0.505 nan 8.300 nan 0.000 0.455 365 T N 1.703 116.353 114.554 0.160 0.000 2.901 365 T HA 0.310 4.739 4.350 0.132 0.000 0.301 365 T C -0.555 174.097 174.700 -0.080 0.000 1.012 365 T CA -0.068 62.008 62.100 -0.041 0.000 1.135 365 T CB 0.743 69.585 68.868 -0.042 0.000 0.936 365 T HN 0.440 nan 8.240 nan 0.000 0.539 366 Q N 2.030 121.692 119.800 -0.229 0.000 2.321 366 Q HA 0.526 4.945 4.340 0.132 0.000 0.270 366 Q C -1.217 174.562 176.000 -0.368 0.000 1.032 366 Q CA -0.374 55.254 55.803 -0.293 0.000 0.784 366 Q CB 1.492 30.089 28.738 -0.235 0.000 1.264 366 Q HN 0.591 nan 8.270 nan 0.000 0.448 367 S N 3.126 118.628 115.700 -0.331 0.000 2.537 367 S HA 0.463 5.012 4.470 0.132 0.000 0.301 367 S C -0.697 173.687 174.600 -0.359 0.000 1.092 367 S CA -0.503 57.638 58.200 -0.099 0.000 1.048 367 S CB 0.591 63.849 63.200 0.097 0.000 1.053 367 S HN 0.827 nan 8.310 nan 0.000 0.501 368 W N 0.879 122.230 121.300 0.086 0.000 2.870 368 W HA 0.217 4.957 4.660 0.133 0.000 0.358 368 W C 0.427 176.973 176.519 0.045 0.000 1.043 368 W CA -0.443 56.929 57.345 0.045 0.000 1.692 368 W CB -0.032 29.447 29.460 0.032 0.000 1.100 368 W HN 0.602 nan 8.180 nan 0.000 0.557 369 V N 0.150 120.190 119.914 0.209 0.000 5.637 369 V HA -0.368 3.831 4.120 0.132 0.000 0.246 369 V C 0.638 176.818 176.094 0.142 0.000 0.678 369 V CA 0.635 63.019 62.300 0.141 0.000 0.578 369 V CB -2.483 29.393 31.823 0.088 0.000 0.235 369 V HN 0.510 nan 8.190 nan 0.000 0.609 370 S N -1.495 114.299 115.700 0.156 0.000 3.261 370 S HA -0.211 4.339 4.470 0.132 0.000 0.287 370 S C 0.658 175.318 174.600 0.101 0.000 1.281 370 S CA 1.391 59.659 58.200 0.114 0.000 1.053 370 S CB -1.840 61.405 63.200 0.076 0.000 1.251 370 S HN 1.563 nan 8.310 nan 0.000 0.659 371 T N 3.781 118.423 114.554 0.146 0.000 2.888 371 T HA 0.341 4.770 4.350 0.132 0.000 0.301 371 T C -1.912 172.789 174.700 0.001 0.000 1.001 371 T CA -0.552 61.603 62.100 0.092 0.000 1.147 371 T CB 0.436 69.407 68.868 0.171 0.000 0.931 371 T HN 0.058 nan 8.240 nan 0.000 0.541 372 P HA 0.200 nan 4.420 nan 0.000 0.267 372 P C 0.429 177.648 177.300 -0.136 0.000 1.200 372 P CA -0.148 62.920 63.100 -0.054 0.000 0.772 372 P CB 0.389 32.069 31.700 -0.033 0.000 0.855 373 G N 1.048 109.775 108.800 -0.122 0.000 2.599 373 G HA2 0.450 4.489 3.960 0.132 0.000 0.264 373 G HA3 0.450 4.489 3.960 0.132 0.000 0.264 373 G C -0.865 173.955 174.900 -0.134 0.000 1.200 373 G CA -0.409 44.586 45.100 -0.176 0.000 0.896 373 G HN 0.366 nan 8.290 nan 0.000 0.536 374 V N 0.902 120.727 119.914 -0.149 0.000 2.513 374 V HA 0.284 4.483 4.120 0.132 0.000 0.299 374 V C -0.256 175.800 176.094 -0.064 0.000 1.035 374 V CA -0.926 61.312 62.300 -0.103 0.000 0.889 374 V CB 1.620 33.358 31.823 -0.141 0.000 0.988 374 V HN 0.524 nan 8.190 nan 0.000 0.440 375 L N 8.269 129.467 121.223 -0.042 0.000 2.369 375 L HA 0.409 4.828 4.340 0.132 0.000 0.279 375 L C -1.974 174.820 176.870 -0.127 0.000 1.108 375 L CA -1.680 53.111 54.840 -0.082 0.000 0.852 375 L CB 0.751 42.739 42.059 -0.117 0.000 1.169 375 L HN 0.453 nan 8.230 nan 0.000 0.452 376 P HA 0.107 nan 4.420 nan 0.000 0.275 376 P C -1.023 176.100 177.300 -0.296 0.000 1.227 376 P CA -0.222 62.815 63.100 -0.105 0.000 0.781 376 P CB 1.264 32.985 31.700 0.035 0.000 0.906 377 V N 2.931 122.639 119.914 -0.343 0.000 2.357 377 V HA 0.503 4.703 4.120 0.132 0.000 0.284 377 V C 0.559 176.341 176.094 -0.520 0.000 1.018 377 V CA -0.774 61.236 62.300 -0.482 0.000 0.841 377 V CB 1.082 32.551 31.823 -0.590 0.000 0.991 377 V HN 0.701 nan 8.190 nan 0.000 0.437 378 A N 3.937 126.395 122.820 -0.605 0.000 2.309 378 A HA 0.876 5.275 4.320 0.132 0.000 0.298 378 A C 0.048 177.387 177.584 -0.409 0.000 1.165 378 A CA -0.207 51.512 52.037 -0.531 0.000 0.821 378 A CB 1.359 19.918 19.000 -0.736 0.000 1.102 378 A HN 0.810 nan 8.150 nan 0.000 0.500 379 S N 0.226 115.764 115.700 -0.271 0.000 2.625 379 S HA 0.760 5.310 4.470 0.132 0.000 0.271 379 S C -0.455 174.053 174.600 -0.154 0.000 1.161 379 S CA 0.472 58.542 58.200 -0.217 0.000 0.820 379 S CB 1.461 64.628 63.200 -0.054 0.000 1.137 379 S HN 2.659 nan 8.310 nan 0.000 0.470 380 G N 0.606 109.327 108.800 -0.133 0.000 3.055 380 G HA2 0.419 4.458 3.960 0.132 0.000 0.654 380 G HA3 0.419 4.458 3.960 0.132 0.000 0.654 380 G C 0.984 175.810 174.900 -0.123 0.000 1.134 380 G CA 0.414 45.460 45.100 -0.089 0.000 1.049 380 G HN 2.133 nan 8.290 nan 0.000 0.458 381 G N 0.439 109.192 108.800 -0.078 0.000 2.225 381 G HA2 -0.077 3.962 3.960 0.132 0.000 0.267 381 G HA3 -0.077 3.962 3.960 0.132 0.000 0.267 381 G C 0.697 175.513 174.900 -0.141 0.000 1.024 381 G CA 1.048 46.118 45.100 -0.050 0.000 0.784 381 G HN 2.303 nan 8.290 nan 0.000 0.507 382 I N -1.889 118.541 120.570 -0.234 0.000 2.566 382 I HA 0.896 5.146 4.170 0.132 0.000 0.303 382 I C 0.386 176.555 176.117 0.087 0.000 0.983 382 I CA -1.135 59.967 61.300 -0.331 0.000 1.235 382 I CB 1.295 39.007 38.000 -0.481 0.000 1.386 382 I HN 0.339 nan 8.210 nan 0.000 0.494 383 H N 1.538 120.832 119.070 0.373 0.000 2.959 383 H HA 0.445 5.080 4.556 0.131 0.000 0.296 383 H C 0.714 176.094 175.328 0.087 0.000 1.421 383 H CA -0.406 55.641 56.048 -0.002 0.000 1.206 383 H CB 0.474 29.814 29.762 -0.703 0.000 1.891 383 H HN 0.323 nan 8.280 nan 0.000 0.573 384 V N -2.880 117.049 119.914 0.025 0.000 2.370 384 V HA -0.271 3.928 4.120 0.132 0.000 0.252 384 V C 1.295 177.349 176.094 -0.066 0.000 1.068 384 V CA 1.933 64.156 62.300 -0.128 0.000 1.061 384 V CB -1.268 30.372 31.823 -0.304 0.000 0.656 384 V HN 0.780 nan 8.190 nan 0.000 0.455 385 W N -0.217 121.184 121.300 0.169 0.000 2.611 385 W HA 0.079 4.821 4.660 0.138 0.000 0.251 385 W C 2.485 178.906 176.519 -0.162 0.000 1.265 385 W CA 0.942 58.282 57.345 -0.007 0.000 1.295 385 W CB -0.446 29.034 29.460 0.034 0.000 1.129 385 W HN 0.388 nan 8.180 nan 0.000 0.630 386 H N -1.083 118.058 119.070 0.120 0.000 2.553 386 H HA 0.071 4.706 4.556 0.133 0.000 0.265 386 H C 1.856 177.243 175.328 0.098 0.000 0.964 386 H CA 0.618 56.704 56.048 0.064 0.000 1.156 386 H CB -0.076 29.667 29.762 -0.032 0.000 1.411 386 H HN 0.145 nan 8.280 nan 0.000 0.558 387 M N 1.720 121.444 119.600 0.206 0.000 2.082 387 M HA -0.087 4.472 4.480 0.132 0.000 0.258 387 M C -0.934 175.441 176.300 0.126 0.000 1.069 387 M CA 1.703 57.097 55.300 0.156 0.000 1.102 387 M CB -0.857 31.780 32.600 0.063 0.000 1.336 387 M HN 0.085 nan 8.290 nan 0.000 0.404 388 P HA -0.011 nan 4.420 nan 0.000 0.219 388 P C 0.972 178.332 177.300 0.099 0.000 1.150 388 P CA 1.872 65.029 63.100 0.095 0.000 0.814 388 P CB -0.248 31.509 31.700 0.095 0.000 0.787 389 A N -0.510 122.380 122.820 0.118 0.000 1.872 389 A HA -0.108 4.291 4.320 0.132 0.000 0.214 389 A C 2.164 179.818 177.584 0.117 0.000 1.187 389 A CA 1.225 53.324 52.037 0.104 0.000 0.614 389 A CB -1.591 17.482 19.000 0.121 0.000 0.826 389 A HN 0.082 nan 8.150 nan 0.000 0.442 390 L N -0.536 120.789 121.223 0.169 0.000 2.046 390 L HA -0.169 4.250 4.340 0.132 0.000 0.208 390 L C 2.786 179.805 176.870 0.248 0.000 1.077 390 L CA 1.791 56.782 54.840 0.252 0.000 0.747 390 L CB -1.006 41.173 42.059 0.200 0.000 0.896 390 L HN 0.340 nan 8.230 nan 0.000 0.432 391 T N -1.038 113.612 114.554 0.159 0.000 2.708 391 T HA -0.224 4.205 4.350 0.132 0.000 0.266 391 T C 1.812 176.573 174.700 0.102 0.000 1.037 391 T CA 1.504 63.679 62.100 0.126 0.000 1.146 391 T CB -0.181 68.742 68.868 0.092 0.000 0.865 391 T HN 0.378 nan 8.240 nan 0.000 0.435 392 E N 0.953 121.199 120.200 0.076 0.000 2.047 392 E HA -0.105 4.325 4.350 0.132 0.000 0.191 392 E C 2.228 178.826 176.600 -0.002 0.000 0.987 392 E CA 1.027 57.450 56.400 0.037 0.000 0.799 392 E CB -0.213 29.505 29.700 0.030 0.000 0.752 392 E HN 0.511 nan 8.360 nan 0.000 0.449 393 I N -0.368 120.182 120.570 -0.034 0.000 2.286 393 I HA -0.196 4.053 4.170 0.132 0.000 0.245 393 I C 1.959 177.914 176.117 -0.270 0.000 1.104 393 I CA 0.958 62.140 61.300 -0.197 0.000 1.397 393 I CB -0.223 37.584 38.000 -0.322 0.000 1.072 393 I HN 0.039 nan 8.210 nan 0.000 0.417 394 F N 0.551 120.483 119.950 -0.029 0.000 2.619 394 F HA 0.324 4.929 4.527 0.131 0.000 0.293 394 F C 1.606 177.393 175.800 -0.022 0.000 1.119 394 F CA 0.625 58.602 58.000 -0.037 0.000 1.445 394 F CB -0.425 38.547 39.000 -0.048 0.000 1.119 394 F HN 0.144 nan 8.300 nan 0.000 0.573 395 G N 0.665 109.560 108.800 0.159 0.000 2.693 395 G HA2 -0.274 3.765 3.960 0.132 0.000 0.226 395 G HA3 -0.274 3.765 3.960 0.132 0.000 0.226 395 G C 0.198 175.156 174.900 0.097 0.000 1.354 395 G CA -0.010 45.150 45.100 0.100 0.000 0.873 395 G HN 0.122 nan 8.290 nan 0.000 0.562 396 D N 0.506 120.948 120.400 0.070 0.000 2.144 396 D HA 0.010 4.730 4.640 0.132 0.000 0.199 396 D C 0.989 177.313 176.300 0.040 0.000 0.984 396 D CA 1.454 55.488 54.000 0.055 0.000 0.834 396 D CB -0.161 40.672 40.800 0.056 0.000 0.955 396 D HN 0.414 nan 8.370 nan 0.000 0.465 397 D N 0.877 121.303 120.400 0.044 0.000 2.551 397 D HA 0.159 4.879 4.640 0.132 0.000 0.223 397 D C -0.001 176.296 176.300 -0.004 0.000 1.144 397 D CA 0.123 54.135 54.000 0.020 0.000 1.025 397 D CB -0.081 40.736 40.800 0.028 0.000 1.085 397 D HN 0.028 nan 8.370 nan 0.000 0.506 398 S N -1.245 114.423 115.700 -0.054 0.000 2.587 398 S HA 0.591 5.141 4.470 0.132 0.000 0.269 398 S C -0.945 173.541 174.600 -0.191 0.000 1.154 398 S CA -0.941 57.162 58.200 -0.161 0.000 0.824 398 S CB 1.778 64.847 63.200 -0.219 0.000 1.118 398 S HN -0.064 nan 8.310 nan 0.000 0.462 399 V N 1.769 121.510 119.914 -0.289 0.000 2.487 399 V HA 0.486 4.685 4.120 0.132 0.000 0.298 399 V C -0.824 175.102 176.094 -0.280 0.000 1.028 399 V CA -0.632 61.535 62.300 -0.222 0.000 0.860 399 V CB 1.245 32.895 31.823 -0.288 0.000 0.991 399 V HN 0.813 nan 8.190 nan 0.000 0.427 400 L N 4.385 125.494 121.223 -0.191 0.000 2.265 400 L HA 0.581 5.000 4.340 0.132 0.000 0.289 400 L C -0.301 176.381 176.870 -0.313 0.000 1.033 400 L CA -0.501 54.152 54.840 -0.311 0.000 0.814 400 L CB 1.408 43.371 42.059 -0.160 0.000 1.203 400 L HN 0.535 nan 8.230 nan 0.000 0.423 401 Q N 2.894 122.422 119.800 -0.453 0.000 2.314 401 Q HA 0.496 4.916 4.340 0.132 0.000 0.259 401 Q C -1.521 174.173 176.000 -0.511 0.000 0.951 401 Q CA -0.013 55.613 55.803 -0.295 0.000 0.909 401 Q CB 1.088 29.727 28.738 -0.163 0.000 1.236 401 Q HN 0.332 nan 8.270 nan 0.000 0.444 402 F N 2.442 122.357 119.950 -0.059 0.000 2.434 402 F HA 0.492 5.103 4.527 0.140 0.000 0.355 402 F C 0.987 176.757 175.800 -0.050 0.000 1.115 402 F CA -0.571 57.385 58.000 -0.074 0.000 1.010 402 F CB 1.695 40.639 39.000 -0.094 0.000 1.234 402 F HN 0.711 nan 8.300 nan 0.000 0.439 403 G N 1.730 110.584 108.800 0.088 0.000 2.670 403 G HA2 0.080 4.119 3.960 0.132 0.000 0.219 403 G HA3 0.080 4.119 3.960 0.132 0.000 0.219 403 G C 1.734 176.693 174.900 0.098 0.000 1.342 403 G CA 0.517 45.664 45.100 0.078 0.000 0.902 403 G HN 0.762 nan 8.290 nan 0.000 0.553 404 G N 0.527 109.386 108.800 0.097 0.000 2.470 404 G HA2 0.121 4.160 3.960 0.132 0.000 0.220 404 G HA3 0.121 4.160 3.960 0.132 0.000 0.220 404 G C 1.614 176.585 174.900 0.119 0.000 1.121 404 G CA 1.280 46.462 45.100 0.136 0.000 0.766 404 G HN 0.692 nan 8.290 nan 0.000 0.553 405 G N -0.583 108.227 108.800 0.017 0.000 2.625 405 G HA2 0.104 4.143 3.960 0.132 0.000 0.214 405 G HA3 0.104 4.143 3.960 0.132 0.000 0.214 405 G C 1.407 176.241 174.900 -0.109 0.000 1.132 405 G CA 1.594 46.566 45.100 -0.212 0.000 0.782 405 G HN 0.410 nan 8.290 nan 0.000 0.538 406 T N -0.054 114.542 114.554 0.070 0.000 3.174 406 T HA 0.104 4.533 4.350 0.132 0.000 0.252 406 T C 2.034 176.822 174.700 0.146 0.000 0.984 406 T CA -0.242 61.901 62.100 0.072 0.000 1.113 406 T CB -0.061 68.823 68.868 0.027 0.000 1.088 406 T HN 0.053 nan 8.240 nan 0.000 0.442 407 L N 1.642 122.942 121.223 0.129 0.000 2.549 407 L HA 0.182 4.601 4.340 0.132 0.000 0.229 407 L C 2.248 179.229 176.870 0.186 0.000 1.158 407 L CA 1.010 55.925 54.840 0.126 0.000 0.842 407 L CB -0.219 41.891 42.059 0.086 0.000 0.952 407 L HN 0.380 nan 8.230 nan 0.000 0.452 408 G N -3.007 105.970 108.800 0.294 0.000 3.126 408 G HA2 -0.064 3.975 3.960 0.132 0.000 0.224 408 G HA3 -0.064 3.975 3.960 0.132 0.000 0.224 408 G C 0.518 175.616 174.900 0.329 0.000 1.142 408 G CA -0.318 44.990 45.100 0.347 0.000 0.759 408 G HN 0.277 nan 8.290 nan 0.000 0.550 409 H N 1.965 121.188 119.070 0.256 0.000 2.815 409 H HA 0.076 4.707 4.556 0.124 0.000 0.350 409 H C -1.006 174.314 175.328 -0.012 0.000 1.080 409 H CA -0.947 55.147 56.048 0.076 0.000 1.433 409 H CB 2.072 31.872 29.762 0.064 0.000 1.432 409 H HN 0.016 nan 8.280 nan 0.000 0.592 410 P HA -0.147 nan 4.420 nan 0.000 0.218 410 P C 0.799 178.311 177.300 0.354 0.000 1.149 410 P CA 1.144 64.232 63.100 -0.020 0.000 0.817 410 P CB 0.042 31.639 31.700 -0.171 0.000 0.785 411 W N 0.530 121.986 121.300 0.261 0.000 3.290 411 W HA 0.471 5.189 4.660 0.096 0.000 0.287 411 W C 1.190 177.785 176.519 0.127 0.000 1.288 411 W CA 0.588 58.047 57.345 0.189 0.000 1.725 411 W CB -0.871 28.710 29.460 0.202 0.000 1.103 411 W HN 0.090 nan 8.180 nan 0.000 0.670 412 G N 0.427 109.431 108.800 0.339 0.000 2.462 412 G HA2 -0.267 3.773 3.960 0.132 0.000 0.685 412 G HA3 -0.267 3.773 3.960 0.132 0.000 0.685 412 G C 0.589 175.532 174.900 0.072 0.000 1.295 412 G CA -0.280 44.920 45.100 0.167 0.000 0.941 412 G HN -0.060 nan 8.290 nan 0.000 0.554 413 N N -0.010 118.705 118.700 0.024 0.000 2.058 413 N HA -0.040 4.780 4.740 0.132 0.000 0.191 413 N C 2.799 178.249 175.510 -0.101 0.000 1.037 413 N CA 2.734 55.765 53.050 -0.033 0.000 0.848 413 N CB -0.750 37.713 38.487 -0.040 0.000 1.021 413 N HN 1.133 nan 8.380 nan 0.000 0.422 414 A N 1.420 124.178 122.820 -0.104 0.000 1.865 414 A HA -0.085 4.314 4.320 0.132 0.000 0.217 414 A C -0.149 177.341 177.584 -0.157 0.000 1.191 414 A CA 1.578 53.536 52.037 -0.132 0.000 0.623 414 A CB -1.592 17.337 19.000 -0.118 0.000 0.826 414 A HN 0.243 nan 8.150 nan 0.000 0.444 415 P HA -0.045 nan 4.420 nan 0.000 0.218 415 P C 1.684 178.554 177.300 -0.716 0.000 1.149 415 P CA 1.559 64.465 63.100 -0.323 0.000 0.817 415 P CB -0.284 31.326 31.700 -0.151 0.000 0.785 416 G N 0.146 108.538 108.800 -0.680 0.000 2.422 416 G HA2 -0.239 3.800 3.960 0.132 0.000 0.218 416 G HA3 -0.239 3.800 3.960 0.132 0.000 0.218 416 G C 1.610 176.345 174.900 -0.275 0.000 1.146 416 G CA 0.893 45.717 45.100 -0.460 0.000 0.769 416 G HN 0.293 nan 8.290 nan 0.000 0.547 417 A N 0.161 122.847 122.820 -0.223 0.000 1.898 417 A HA 0.112 4.511 4.320 0.132 0.000 0.216 417 A C 2.596 180.069 177.584 -0.185 0.000 1.181 417 A CA 1.731 53.661 52.037 -0.179 0.000 0.620 417 A CB -0.626 18.289 19.000 -0.142 0.000 0.819 417 A HN 0.240 nan 8.150 nan 0.000 0.442 418 V N 0.020 119.823 119.914 -0.185 0.000 2.343 418 V HA -0.261 3.938 4.120 0.132 0.000 0.247 418 V C 3.053 179.044 176.094 -0.173 0.000 1.051 418 V CA 1.930 64.144 62.300 -0.144 0.000 1.036 418 V CB -1.279 30.479 31.823 -0.110 0.000 0.654 418 V HN 0.613 nan 8.190 nan 0.000 0.451 419 A N 0.373 123.054 122.820 -0.233 0.000 1.908 419 A HA -0.288 4.111 4.320 0.132 0.000 0.218 419 A C 2.047 179.484 177.584 -0.246 0.000 1.181 419 A CA 2.440 54.341 52.037 -0.226 0.000 0.627 419 A CB -0.842 18.059 19.000 -0.165 0.000 0.818 419 A HN 0.695 nan 8.150 nan 0.000 0.445 420 N N -1.260 117.266 118.700 -0.291 0.000 2.142 420 N HA -0.152 4.667 4.740 0.132 0.000 0.186 420 N C 1.984 177.348 175.510 -0.243 0.000 1.023 420 N CA 1.273 54.089 53.050 -0.390 0.000 0.852 420 N CB -0.134 37.999 38.487 -0.590 0.000 0.998 420 N HN 0.416 nan 8.380 nan 0.000 0.424 421 R N 1.160 121.559 120.500 -0.169 0.000 2.081 421 R HA -0.006 4.413 4.340 0.132 0.000 0.235 421 R C 1.734 178.001 176.300 -0.055 0.000 1.131 421 R CA 1.044 57.089 56.100 -0.092 0.000 0.960 421 R CB -0.717 29.539 30.300 -0.073 0.000 0.856 421 R HN 0.026 nan 8.270 nan 0.000 0.436 422 V N 0.686 120.560 119.914 -0.067 0.000 2.307 422 V HA -0.164 4.035 4.120 0.132 0.000 0.245 422 V C 2.321 178.386 176.094 -0.048 0.000 1.045 422 V CA 1.883 64.174 62.300 -0.014 0.000 1.024 422 V CB -0.847 30.933 31.823 -0.072 0.000 0.651 422 V HN 0.542 nan 8.190 nan 0.000 0.449 423 A N -0.275 122.463 122.820 -0.136 0.000 1.908 423 A HA -0.220 4.180 4.320 0.132 0.000 0.218 423 A C 2.163 179.709 177.584 -0.063 0.000 1.181 423 A CA 2.190 54.141 52.037 -0.142 0.000 0.627 423 A CB -0.594 18.276 19.000 -0.218 0.000 0.818 423 A HN 0.459 nan 8.150 nan 0.000 0.445 424 L N 0.101 121.294 121.223 -0.050 0.000 2.017 424 L HA -0.153 4.267 4.340 0.132 0.000 0.208 424 L C 2.229 179.113 176.870 0.023 0.000 1.073 424 L CA 2.446 57.287 54.840 0.000 0.000 0.745 424 L CB -0.633 41.431 42.059 0.009 0.000 0.894 424 L HN 0.513 nan 8.230 nan 0.000 0.432 425 E N -0.477 119.740 120.200 0.028 0.000 2.153 425 E HA -0.200 4.229 4.350 0.132 0.000 0.194 425 E C 2.123 178.766 176.600 0.072 0.000 0.988 425 E CA 0.990 57.421 56.400 0.051 0.000 0.811 425 E CB -0.265 29.471 29.700 0.060 0.000 0.746 425 E HN 0.669 nan 8.360 nan 0.000 0.466 426 A N 0.815 123.687 122.820 0.086 0.000 1.898 426 A HA -0.176 4.223 4.320 0.132 0.000 0.216 426 A C 2.418 180.043 177.584 0.069 0.000 1.181 426 A CA 1.068 53.169 52.037 0.108 0.000 0.620 426 A CB -0.745 18.318 19.000 0.105 0.000 0.819 426 A HN 0.334 nan 8.150 nan 0.000 0.442 427 C N -1.415 117.913 119.300 0.047 0.000 2.446 427 C HA -0.031 4.508 4.460 0.132 0.000 0.277 427 C C 2.745 177.764 174.990 0.049 0.000 1.275 427 C CA 0.974 60.020 59.018 0.047 0.000 1.727 427 C CB -1.154 26.613 27.740 0.045 0.000 2.010 427 C HN 0.452 nan 8.230 nan 0.000 0.486 428 V N 0.550 120.493 119.914 0.048 0.000 2.307 428 V HA -0.270 3.929 4.120 0.132 0.000 0.245 428 V C 2.527 178.646 176.094 0.042 0.000 1.045 428 V CA 2.183 64.511 62.300 0.046 0.000 1.024 428 V CB -0.865 30.985 31.823 0.044 0.000 0.651 428 V HN 0.624 nan 8.190 nan 0.000 0.449 429 Q N -0.026 119.801 119.800 0.045 0.000 2.061 429 Q HA -0.248 4.171 4.340 0.132 0.000 0.204 429 Q C 2.267 178.290 176.000 0.038 0.000 0.984 429 Q CA 2.264 58.090 55.803 0.039 0.000 0.846 429 Q CB -0.319 28.444 28.738 0.042 0.000 0.902 429 Q HN 0.616 nan 8.270 nan 0.000 0.421 430 A N 1.381 124.229 122.820 0.046 0.000 1.883 430 A HA -0.246 4.153 4.320 0.132 0.000 0.217 430 A C 2.157 179.764 177.584 0.038 0.000 1.186 430 A CA 1.695 53.759 52.037 0.044 0.000 0.624 430 A CB -0.788 18.242 19.000 0.051 0.000 0.822 430 A HN 0.477 nan 8.150 nan 0.000 0.444 431 R N 0.024 120.547 120.500 0.039 0.000 2.073 431 R HA -0.151 4.269 4.340 0.132 0.000 0.234 431 R C 1.895 178.213 176.300 0.030 0.000 1.134 431 R CA 1.888 58.009 56.100 0.035 0.000 0.952 431 R CB -0.534 29.789 30.300 0.039 0.000 0.850 431 R HN 0.739 nan 8.270 nan 0.000 0.433 432 N N 0.083 118.801 118.700 0.030 0.000 2.223 432 N HA -0.147 4.672 4.740 0.132 0.000 0.185 432 N C 1.111 176.633 175.510 0.021 0.000 1.016 432 N CA 1.049 54.114 53.050 0.025 0.000 0.863 432 N CB 0.011 38.512 38.487 0.024 0.000 0.983 432 N HN 0.420 nan 8.380 nan 0.000 0.429 433 E N -0.200 120.014 120.200 0.022 0.000 2.482 433 E HA 0.004 4.434 4.350 0.132 0.000 0.196 433 E C 0.910 177.522 176.600 0.019 0.000 1.047 433 E CA 0.189 56.600 56.400 0.019 0.000 0.869 433 E CB 0.220 29.932 29.700 0.021 0.000 0.836 433 E HN 0.477 nan 8.360 nan 0.000 0.520 434 G N 1.689 110.502 108.800 0.021 0.000 2.159 434 G HA2 -0.234 3.805 3.960 0.132 0.000 0.227 434 G HA3 -0.234 3.805 3.960 0.132 0.000 0.227 434 G C 0.157 175.070 174.900 0.022 0.000 0.986 434 G CA -0.413 44.699 45.100 0.020 0.000 0.651 434 G HN 0.053 nan 8.290 nan 0.000 0.523 435 R N 0.356 120.872 120.500 0.027 0.000 2.582 435 R HA 0.384 4.803 4.340 0.132 0.000 0.271 435 R C -0.702 175.616 176.300 0.030 0.000 1.078 435 R CA -0.408 55.709 56.100 0.029 0.000 1.127 435 R CB 0.613 30.934 30.300 0.035 0.000 1.038 435 R HN 0.224 nan 8.270 nan 0.000 0.500 436 D N 2.102 122.519 120.400 0.029 0.000 2.380 436 D HA 0.088 4.807 4.640 0.132 0.000 0.230 436 D C 1.111 177.431 176.300 0.034 0.000 1.154 436 D CA -0.156 53.861 54.000 0.028 0.000 0.859 436 D CB 0.705 41.519 40.800 0.024 0.000 1.045 436 D HN 0.388 nan 8.370 nan 0.000 0.495 437 L N 3.123 124.368 121.223 0.037 0.000 2.131 437 L HA -0.113 4.307 4.340 0.132 0.000 0.210 437 L C 2.309 179.207 176.870 0.046 0.000 1.092 437 L CA 1.054 55.922 54.840 0.046 0.000 0.759 437 L CB -0.415 41.673 42.059 0.048 0.000 0.903 437 L HN 0.488 nan 8.230 nan 0.000 0.435 438 A N 0.479 123.320 122.820 0.035 0.000 1.877 438 A HA -0.188 4.211 4.320 0.132 0.000 0.216 438 A C 2.414 180.018 177.584 0.032 0.000 1.186 438 A CA 1.565 53.620 52.037 0.030 0.000 0.620 438 A CB -0.351 18.660 19.000 0.018 0.000 0.822 438 A HN 0.351 nan 8.150 nan 0.000 0.443 439 R N -0.705 119.813 120.500 0.030 0.000 2.140 439 R HA 0.050 4.469 4.340 0.132 0.000 0.213 439 R C 1.202 177.525 176.300 0.038 0.000 1.059 439 R CA 1.136 57.254 56.100 0.029 0.000 1.000 439 R CB -0.018 30.296 30.300 0.023 0.000 0.910 439 R HN 0.634 nan 8.270 nan 0.000 0.455 440 E N 0.017 120.243 120.200 0.045 0.000 2.481 440 E HA 0.104 4.534 4.350 0.132 0.000 0.198 440 E C 1.587 178.231 176.600 0.073 0.000 1.027 440 E CA 0.100 56.533 56.400 0.055 0.000 0.900 440 E CB 0.636 30.365 29.700 0.049 0.000 0.993 440 E HN 0.330 nan 8.360 nan 0.000 0.482 441 G N 2.816 111.664 108.800 0.080 0.000 2.599 441 G HA2 -0.364 3.676 3.960 0.132 0.000 0.219 441 G HA3 -0.364 3.676 3.960 0.132 0.000 0.219 441 G C 1.504 176.495 174.900 0.153 0.000 1.193 441 G CA 1.157 46.320 45.100 0.104 0.000 0.778 441 G HN 0.169 nan 8.290 nan 0.000 0.589 442 N N 0.208 119.025 118.700 0.195 0.000 2.149 442 N HA -0.082 4.737 4.740 0.132 0.000 0.188 442 N C 2.399 178.067 175.510 0.263 0.000 1.019 442 N CA 1.670 54.919 53.050 0.332 0.000 0.857 442 N CB -0.725 37.885 38.487 0.205 0.000 0.997 442 N HN 0.327 nan 8.380 nan 0.000 0.426 443 T N 1.291 115.935 114.554 0.149 0.000 2.777 443 T HA 0.047 4.476 4.350 0.132 0.000 0.266 443 T C 2.103 176.855 174.700 0.087 0.000 1.040 443 T CA 0.586 62.751 62.100 0.108 0.000 1.141 443 T CB -0.127 68.787 68.868 0.077 0.000 0.868 443 T HN 0.177 nan 8.240 nan 0.000 0.444 444 I N 0.839 121.456 120.570 0.079 0.000 2.226 444 I HA -0.146 4.104 4.170 0.132 0.000 0.245 444 I C 2.137 178.264 176.117 0.016 0.000 1.100 444 I CA 0.869 62.203 61.300 0.057 0.000 1.374 444 I CB -0.384 37.649 38.000 0.056 0.000 1.057 444 I HN 0.172 nan 8.210 nan 0.000 0.413 445 I N 0.663 121.227 120.570 -0.010 0.000 2.163 445 I HA -0.231 4.019 4.170 0.132 0.000 0.240 445 I C 2.653 178.679 176.117 -0.151 0.000 1.081 445 I CA 1.558 62.761 61.300 -0.163 0.000 1.353 445 I CB -1.313 36.461 38.000 -0.377 0.000 1.054 445 I HN 0.211 nan 8.210 nan 0.000 0.407 446 R N 0.625 121.126 120.500 0.001 0.000 2.103 446 R HA -0.207 4.213 4.340 0.132 0.000 0.242 446 R C 2.178 178.467 176.300 -0.017 0.000 1.142 446 R CA 1.606 57.727 56.100 0.035 0.000 0.960 446 R CB -0.240 30.137 30.300 0.128 0.000 0.858 446 R HN 0.476 nan 8.270 nan 0.000 0.439 447 E N -0.135 120.072 120.200 0.013 0.000 2.118 447 E HA -0.195 4.235 4.350 0.132 0.000 0.195 447 E C 1.887 178.480 176.600 -0.011 0.000 0.992 447 E CA 1.244 57.669 56.400 0.041 0.000 0.804 447 E CB -0.077 29.678 29.700 0.091 0.000 0.741 447 E HN 0.396 nan 8.360 nan 0.000 0.458 448 A N 1.004 123.743 122.820 -0.135 0.000 2.066 448 A HA -0.118 4.281 4.320 0.132 0.000 0.218 448 A C 2.342 179.428 177.584 -0.829 0.000 1.157 448 A CA 1.550 53.281 52.037 -0.510 0.000 0.670 448 A CB -0.745 18.018 19.000 -0.395 0.000 0.804 448 A HN 0.376 nan 8.150 nan 0.000 0.453 449 T N -1.747 112.539 114.554 -0.445 0.000 2.962 449 T HA -0.083 4.346 4.350 0.132 0.000 0.270 449 T C 1.534 176.067 174.700 -0.278 0.000 1.088 449 T CA 1.233 63.111 62.100 -0.370 0.000 1.127 449 T CB -0.258 68.480 68.868 -0.216 0.000 0.883 449 T HN 0.433 nan 8.240 nan 0.000 0.493 450 K N 0.747 121.026 120.400 -0.201 0.000 2.365 450 K HA 0.000 4.400 4.320 0.132 0.000 0.199 450 K C 1.792 178.417 176.600 0.041 0.000 1.045 450 K CA 1.032 57.298 56.287 -0.035 0.000 0.962 450 K CB -0.148 32.390 32.500 0.064 0.000 0.759 450 K HN 0.852 nan 8.250 nan 0.000 0.469 451 W N -0.415 120.885 121.300 0.001 0.000 2.534 451 W HA 0.338 5.018 4.660 0.033 0.000 0.339 451 W C -0.163 176.359 176.519 0.005 0.000 0.961 451 W CA -0.464 56.884 57.345 0.005 0.000 1.545 451 W CB 0.103 29.565 29.460 0.002 0.000 1.104 451 W HN -0.191 nan 8.180 nan 0.000 0.538 452 S N 2.823 118.199 115.700 -0.540 0.000 2.601 452 S HA 0.405 4.954 4.470 0.132 0.000 0.312 452 S C -1.676 172.784 174.600 -0.234 0.000 1.107 452 S CA -1.240 56.700 58.200 -0.432 0.000 1.129 452 S CB 1.445 64.120 63.200 -0.875 0.000 0.982 452 S HN -0.277 nan 8.310 nan 0.000 0.469 453 P HA -0.036 nan 4.420 nan 0.000 0.218 453 P C 0.829 178.018 177.300 -0.186 0.000 1.149 453 P CA 0.897 64.019 63.100 0.036 0.000 0.817 453 P CB 0.256 32.129 31.700 0.288 0.000 0.785 454 E N -0.716 119.370 120.200 -0.190 0.000 2.072 454 E HA -0.137 4.293 4.350 0.132 0.000 0.191 454 E C 1.821 178.245 176.600 -0.293 0.000 0.985 454 E CA 0.770 56.961 56.400 -0.348 0.000 0.801 454 E CB -1.203 28.387 29.700 -0.183 0.000 0.750 454 E HN 0.116 nan 8.360 nan 0.000 0.452 455 L N 0.476 121.522 121.223 -0.293 0.000 2.027 455 L HA -0.001 4.418 4.340 0.132 0.000 0.206 455 L C 2.060 178.745 176.870 -0.308 0.000 1.074 455 L CA 1.943 56.599 54.840 -0.306 0.000 0.745 455 L CB -0.907 40.913 42.059 -0.397 0.000 0.898 455 L HN 0.112 nan 8.230 nan 0.000 0.433 456 A N -0.272 122.369 122.820 -0.299 0.000 1.917 456 A HA -0.212 4.187 4.320 0.132 0.000 0.219 456 A C 2.462 179.891 177.584 -0.259 0.000 1.182 456 A CA 2.177 54.077 52.037 -0.229 0.000 0.633 456 A CB -1.278 17.627 19.000 -0.159 0.000 0.819 456 A HN 0.594 nan 8.150 nan 0.000 0.448 457 A N -0.359 122.217 122.820 -0.407 0.000 1.902 457 A HA 0.156 4.555 4.320 0.132 0.000 0.217 457 A C 2.516 179.743 177.584 -0.594 0.000 1.181 457 A CA 2.187 53.871 52.037 -0.589 0.000 0.623 457 A CB -1.006 17.248 19.000 -1.244 0.000 0.818 457 A HN 1.093 nan 8.150 nan 0.000 0.443 458 A N -0.959 121.582 122.820 -0.466 0.000 1.873 458 A HA -0.160 4.239 4.320 0.132 0.000 0.215 458 A C 2.290 179.787 177.584 -0.144 0.000 1.186 458 A CA 1.612 53.481 52.037 -0.281 0.000 0.616 458 A CB -1.338 17.729 19.000 0.110 0.000 0.823 458 A HN 0.601 nan 8.150 nan 0.000 0.442 459 C N -0.403 118.815 119.300 -0.137 0.000 2.413 459 C HA -0.100 4.440 4.460 0.132 0.000 0.277 459 C C 2.635 177.710 174.990 0.142 0.000 1.265 459 C CA 1.154 60.196 59.018 0.039 0.000 1.752 459 C CB -1.146 26.557 27.740 -0.062 0.000 1.998 459 C HN 0.581 nan 8.230 nan 0.000 0.489 460 E N 0.326 120.486 120.200 -0.067 0.000 2.150 460 E HA -0.122 4.307 4.350 0.132 0.000 0.193 460 E C 2.195 178.680 176.600 -0.191 0.000 0.985 460 E CA 1.086 57.428 56.400 -0.097 0.000 0.814 460 E CB -0.095 29.521 29.700 -0.141 0.000 0.752 460 E HN 0.543 nan 8.360 nan 0.000 0.466 461 V N -0.186 119.495 119.914 -0.389 0.000 2.788 461 V HA -0.126 4.074 4.120 0.132 0.000 0.251 461 V C 1.805 177.503 176.094 -0.660 0.000 1.068 461 V CA 0.942 62.855 62.300 -0.645 0.000 1.090 461 V CB -0.238 30.897 31.823 -1.148 0.000 0.710 461 V HN 0.268 nan 8.190 nan 0.000 0.467 462 W N 0.137 121.398 121.300 -0.066 0.000 3.049 462 W HA 0.331 5.067 4.660 0.127 0.000 0.286 462 W C 1.411 177.890 176.519 -0.066 0.000 1.008 462 W CA -0.130 57.134 57.345 -0.134 0.000 1.886 462 W CB -0.932 28.254 29.460 -0.456 0.000 1.229 462 W HN 0.061 nan 8.180 nan 0.000 0.524 463 K N 0.000 120.574 120.400 0.290 0.000 2.780 463 K HA 0.000 4.399 4.320 0.132 0.000 0.191 463 K CA 0.000 56.040 56.287 -0.411 0.000 0.838 463 K CB 0.000 31.719 32.500 -1.301 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543