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 3c5m_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKGDVITLNF ETFVDSDTQV KVTRLTPTDI ICHRNYFYQK CFTQDGKKLL DATA SEQUENCE FAGDFDGNRN YYLLNLETQQ AVQLTEGKGD NTFGGFISTD ERAFFYVKNE DATA SEQUENCE LNLXKVDLET LEEQVIYTVD EEWKGYGTWV ANSDCTKLVG IEILKRDWQP DATA SEQUENCE LTSWEKFAEF YHTNPTCRLI KVDIETGELE VIHQDTAWLG HPIYRPFDDS DATA SEQUENCE TVGFCHEGPH DLVDARXWLV NEDGSNVRKI KEHAEGESCT HEFWIPDGSA DATA SEQUENCE XAYVSYFKGQ TDRVIYKANP ETLENEEVXV XPPCSHLXSN FDGSLXVGDG DATA SEQUENCE CDAXXXXXXX XXXNIENDPF LYVLNTKAKS AQKLCKHSTS WDVLDGDRQI DATA SEQUENCE THPHPSFTPN DDGVLFTSDF EGVPAIYIAD VPESYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 K N 0.974 121.332 120.400 -0.071 0.000 2.466 3 K HA 0.353 4.671 4.320 -0.004 0.000 0.278 3 K C 1.277 177.830 176.600 -0.079 0.000 1.048 3 K CA 1.876 58.106 56.287 -0.096 0.000 1.088 3 K CB -0.044 32.412 32.500 -0.074 0.000 0.884 3 K HN 2.216 nan 8.250 nan 0.000 0.478 4 G N 3.476 112.218 108.800 -0.096 0.000 2.284 4 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.216 4 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.216 4 G C -0.250 174.615 174.900 -0.058 0.000 1.009 4 G CA -0.002 45.055 45.100 -0.071 0.000 0.625 4 G HN 0.716 nan 8.290 nan 0.000 0.501 5 D N 0.486 120.856 120.400 -0.050 0.000 2.390 5 D HA 0.430 5.067 4.640 -0.004 0.000 0.236 5 D C 0.573 176.856 176.300 -0.029 0.000 1.189 5 D CA 0.554 54.536 54.000 -0.029 0.000 0.887 5 D CB 1.537 42.333 40.800 -0.007 0.000 1.198 5 D HN 0.326 nan 8.370 nan 0.000 0.444 6 V N 1.410 121.303 119.914 -0.033 0.000 2.680 6 V HA 0.506 4.623 4.120 -0.004 0.000 0.309 6 V C 0.150 176.194 176.094 -0.082 0.000 1.052 6 V CA -0.862 61.409 62.300 -0.049 0.000 0.908 6 V CB 1.775 33.569 31.823 -0.049 0.000 1.001 6 V HN 0.388 nan 8.190 nan 0.000 0.431 7 I N -0.008 120.480 120.570 -0.137 0.000 2.533 7 I HA 0.661 4.828 4.170 -0.004 0.000 0.290 7 I C -0.389 175.611 176.117 -0.196 0.000 1.056 7 I CA -0.375 60.796 61.300 -0.215 0.000 1.057 7 I CB 2.287 40.010 38.000 -0.462 0.000 1.240 7 I HN 0.429 nan 8.210 nan 0.000 0.423 8 T N 7.271 121.730 114.554 -0.157 0.000 2.743 8 T HA 0.577 4.925 4.350 -0.004 0.000 0.293 8 T C 0.082 174.686 174.700 -0.159 0.000 0.945 8 T CA -0.304 61.706 62.100 -0.151 0.000 1.030 8 T CB 0.825 69.621 68.868 -0.120 0.000 0.912 8 T HN 0.376 nan 8.240 nan 0.000 0.483 9 L N 3.243 124.349 121.223 -0.194 0.000 2.358 9 L HA 0.592 4.930 4.340 -0.004 0.000 0.268 9 L C 0.147 176.877 176.870 -0.234 0.000 1.032 9 L CA -1.231 53.515 54.840 -0.157 0.000 0.805 9 L CB 0.988 43.008 42.059 -0.065 0.000 1.253 9 L HN 0.444 nan 8.230 nan 0.000 0.452 10 N N 0.486 119.128 118.700 -0.097 0.000 2.372 10 N HA 0.444 5.181 4.740 -0.004 0.000 0.285 10 N C -1.343 174.256 175.510 0.149 0.000 1.008 10 N CA -0.185 52.824 53.050 -0.069 0.000 0.880 10 N CB 1.109 39.587 38.487 -0.016 0.000 1.239 10 N HN 0.324 nan 8.380 nan 0.000 0.484 11 F N 0.683 120.613 119.950 -0.035 0.000 2.391 11 F HA 0.258 4.782 4.527 -0.005 0.000 0.359 11 F C 0.858 176.664 175.800 0.009 0.000 1.122 11 F CA -0.763 57.220 58.000 -0.028 0.000 1.120 11 F CB 1.188 40.172 39.000 -0.026 0.000 1.142 11 F HN 0.254 nan 8.300 nan 0.000 0.483 12 E N 3.130 123.460 120.200 0.216 0.000 2.145 12 E HA 0.309 4.656 4.350 -0.004 0.000 0.270 12 E C -1.235 175.507 176.600 0.236 0.000 0.906 12 E CA -0.541 55.972 56.400 0.188 0.000 0.761 12 E CB 1.558 31.353 29.700 0.159 0.000 1.116 12 E HN 0.460 nan 8.360 nan 0.000 0.408 13 T N 5.015 119.692 114.554 0.205 0.000 2.794 13 T HA 0.497 4.845 4.350 -0.004 0.000 0.280 13 T C -0.727 174.117 174.700 0.240 0.000 0.987 13 T CA -0.520 61.680 62.100 0.167 0.000 0.993 13 T CB 0.218 69.129 68.868 0.072 0.000 0.939 13 T HN 0.401 nan 8.240 nan 0.000 0.449 14 F N 0.299 120.307 119.950 0.096 0.000 2.640 14 F HA 0.880 5.407 4.527 -0.000 0.000 0.324 14 F C -1.222 174.618 175.800 0.066 0.000 1.077 14 F CA -1.654 56.396 58.000 0.084 0.000 0.965 14 F CB 0.681 39.745 39.000 0.107 0.000 1.351 14 F HN 0.233 nan 8.300 nan 0.000 0.487 15 V N 1.546 121.541 119.914 0.136 0.000 2.435 15 V HA 0.198 4.316 4.120 -0.004 0.000 0.290 15 V C -0.358 175.798 176.094 0.104 0.000 1.030 15 V CA -0.774 61.540 62.300 0.022 0.000 0.881 15 V CB 1.214 33.065 31.823 0.047 0.000 0.983 15 V HN 0.849 nan 8.190 nan 0.000 0.445 16 D N 3.170 123.573 120.400 0.004 0.000 2.417 16 D HA -0.015 4.623 4.640 -0.004 0.000 0.250 16 D C 1.363 177.699 176.300 0.061 0.000 1.166 16 D CA 0.442 54.475 54.000 0.056 0.000 0.881 16 D CB 1.492 42.290 40.800 -0.003 0.000 1.164 16 D HN 0.711 nan 8.370 nan 0.000 0.467 17 S N 2.771 118.511 115.700 0.067 0.000 2.469 17 S HA -0.169 4.299 4.470 -0.004 0.000 0.238 17 S C 0.834 175.463 174.600 0.047 0.000 0.998 17 S CA 0.814 59.044 58.200 0.050 0.000 0.957 17 S CB 0.210 63.431 63.200 0.035 0.000 0.764 17 S HN 0.465 nan 8.310 nan 0.000 0.514 18 D N 0.921 121.363 120.400 0.070 0.000 2.423 18 D HA 0.120 4.757 4.640 -0.004 0.000 0.212 18 D C 1.800 178.122 176.300 0.036 0.000 1.060 18 D CA 1.392 55.442 54.000 0.083 0.000 0.872 18 D CB 0.222 41.149 40.800 0.212 0.000 1.012 18 D HN 0.692 nan 8.370 nan 0.000 0.503 19 T N -3.407 111.168 114.554 0.035 0.000 3.004 19 T HA 0.141 4.488 4.350 -0.004 0.000 0.266 19 T C 0.765 175.461 174.700 -0.007 0.000 0.986 19 T CA -0.091 62.007 62.100 -0.004 0.000 0.902 19 T CB 0.808 69.670 68.868 -0.010 0.000 1.118 19 T HN -0.253 nan 8.240 nan 0.000 0.522 20 Q N -0.010 119.792 119.800 0.003 0.000 2.305 20 Q HA -0.133 4.205 4.340 -0.004 0.000 0.203 20 Q C 0.127 176.117 176.000 -0.017 0.000 0.663 20 Q CA 0.859 56.662 55.803 -0.001 0.000 1.389 20 Q CB -2.538 26.198 28.738 -0.002 0.000 1.566 20 Q HN 0.616 nan 8.270 nan 0.000 0.755 21 V N 1.493 121.392 119.914 -0.025 0.000 2.740 21 V HA -0.010 4.108 4.120 -0.004 0.000 0.303 21 V C 1.017 177.062 176.094 -0.083 0.000 1.054 21 V CA 0.322 62.599 62.300 -0.037 0.000 1.106 21 V CB 0.961 32.768 31.823 -0.026 0.000 0.957 21 V HN 0.102 nan 8.190 nan 0.000 0.486 22 K N 3.062 123.413 120.400 -0.081 0.000 2.298 22 K HA 0.529 4.846 4.320 -0.004 0.000 0.280 22 K C -0.912 175.568 176.600 -0.200 0.000 1.032 22 K CA -0.268 55.937 56.287 -0.137 0.000 0.958 22 K CB 1.306 33.761 32.500 -0.075 0.000 0.978 22 K HN 0.453 nan 8.250 nan 0.000 0.472 23 V N 1.905 121.570 119.914 -0.414 0.000 2.686 23 V HA 0.240 4.358 4.120 -0.004 0.000 0.306 23 V C -0.352 175.507 176.094 -0.393 0.000 1.065 23 V CA -0.831 61.205 62.300 -0.442 0.000 0.894 23 V CB 1.972 33.357 31.823 -0.730 0.000 1.004 23 V HN 0.858 nan 8.190 nan 0.000 0.424 24 T N 4.805 119.298 114.554 -0.102 0.000 2.824 24 T HA 0.511 4.859 4.350 -0.004 0.000 0.282 24 T C -0.505 174.203 174.700 0.012 0.000 0.993 24 T CA -0.652 61.445 62.100 -0.004 0.000 0.967 24 T CB 1.199 70.026 68.868 -0.068 0.000 0.960 24 T HN 0.692 nan 8.240 nan 0.000 0.441 25 R N 5.030 125.571 120.500 0.068 0.000 2.254 25 R HA 0.315 4.653 4.340 -0.004 0.000 0.318 25 R C 0.621 176.711 176.300 -0.351 0.000 1.031 25 R CA -0.781 55.154 56.100 -0.274 0.000 0.905 25 R CB 0.545 30.738 30.300 -0.179 0.000 1.050 25 R HN 0.566 nan 8.270 nan 0.000 0.456 26 L N 2.417 123.316 121.223 -0.540 0.000 2.202 26 L HA 0.055 4.393 4.340 -0.004 0.000 0.205 26 L C 1.278 178.037 176.870 -0.185 0.000 1.083 26 L CA 1.205 55.724 54.840 -0.534 0.000 0.790 26 L CB -1.026 40.620 42.059 -0.688 0.000 0.942 26 L HN 0.664 nan 8.230 nan 0.000 0.452 27 T N -2.132 112.235 114.554 -0.313 0.000 2.943 27 T HA 0.529 4.877 4.350 -0.004 0.000 0.284 27 T C -2.579 172.043 174.700 -0.129 0.000 1.015 27 T CA -2.064 59.932 62.100 -0.172 0.000 1.042 27 T CB 1.644 70.371 68.868 -0.235 0.000 1.055 27 T HN -0.179 nan 8.240 nan 0.000 0.500 28 P HA 0.146 nan 4.420 nan 0.000 0.268 28 P C 0.819 178.046 177.300 -0.121 0.000 1.208 28 P CA -0.191 62.881 63.100 -0.047 0.000 0.777 28 P CB 0.321 32.031 31.700 0.017 0.000 0.875 29 T N -0.305 114.181 114.554 -0.113 0.000 3.113 29 T HA -0.041 4.306 4.350 -0.004 0.000 0.256 29 T C 0.842 175.469 174.700 -0.121 0.000 1.131 29 T CA 0.959 62.976 62.100 -0.137 0.000 1.074 29 T CB -0.637 68.151 68.868 -0.134 0.000 0.944 29 T HN 0.488 nan 8.240 nan 0.000 0.516 30 D N -0.407 119.929 120.400 -0.106 0.000 2.369 30 D HA 0.162 4.800 4.640 -0.004 0.000 0.211 30 D C 0.442 176.664 176.300 -0.130 0.000 1.077 30 D CA -0.251 53.690 54.000 -0.099 0.000 0.842 30 D CB 0.620 41.378 40.800 -0.070 0.000 0.947 30 D HN 0.421 nan 8.370 nan 0.000 0.509 31 I N 1.107 121.565 120.570 -0.187 0.000 2.582 31 I HA 0.285 4.452 4.170 -0.004 0.000 0.292 31 I C -0.610 175.335 176.117 -0.287 0.000 1.066 31 I CA -1.053 60.078 61.300 -0.282 0.000 1.053 31 I CB 2.691 40.396 38.000 -0.492 0.000 1.241 31 I HN -0.226 nan 8.210 nan 0.000 0.421 32 I N 6.455 126.884 120.570 -0.236 0.000 2.598 32 I HA 0.086 4.254 4.170 -0.004 0.000 0.284 32 I C -0.645 175.371 176.117 -0.169 0.000 1.140 32 I CA 0.374 61.580 61.300 -0.158 0.000 1.420 32 I CB 0.016 37.960 38.000 -0.092 0.000 1.387 32 I HN 0.483 nan 8.210 nan 0.000 0.553 33 C N 6.008 125.256 119.300 -0.087 0.000 2.985 33 C HA 0.647 5.105 4.460 -0.004 0.000 0.314 33 C C -0.530 174.494 174.990 0.056 0.000 1.215 33 C CA -0.502 58.498 59.018 -0.030 0.000 1.414 33 C CB 1.732 29.437 27.740 -0.059 0.000 1.842 33 C HN 0.882 nan 8.230 nan 0.000 0.477 34 H N 0.331 119.381 119.070 -0.033 0.000 3.042 34 H HA 0.596 5.150 4.556 -0.005 0.000 0.346 34 H C -1.238 174.075 175.328 -0.026 0.000 1.294 34 H CA -0.764 55.253 56.048 -0.051 0.000 1.141 34 H CB 1.096 30.805 29.762 -0.089 0.000 1.872 34 H HN 0.867 nan 8.280 nan 0.000 0.541 35 R N 1.584 122.116 120.500 0.054 0.000 2.543 35 R HA 0.277 4.615 4.340 -0.004 0.000 0.268 35 R C -0.056 176.298 176.300 0.090 0.000 1.067 35 R CA -0.451 55.676 56.100 0.046 0.000 1.142 35 R CB 0.840 31.218 30.300 0.131 0.000 1.110 35 R HN 0.831 nan 8.270 nan 0.000 0.549 36 N N -0.257 118.481 118.700 0.063 0.000 2.285 36 N HA -0.025 4.712 4.740 -0.004 0.000 0.262 36 N C -0.886 174.740 175.510 0.193 0.000 1.299 36 N CA -0.788 52.297 53.050 0.057 0.000 0.930 36 N CB 0.156 38.705 38.487 0.103 0.000 1.157 36 N HN 0.381 nan 8.380 nan 0.000 0.532 37 Y N 0.421 120.778 120.300 0.095 0.000 2.511 37 Y HA 0.006 4.554 4.550 -0.004 0.000 0.332 37 Y C 1.205 176.936 175.900 -0.282 0.000 1.177 37 Y CA -1.008 56.960 58.100 -0.219 0.000 1.422 37 Y CB -0.225 37.850 38.460 -0.642 0.000 1.271 37 Y HN 0.528 nan 8.280 nan 0.000 0.550 38 F N 0.456 120.434 119.950 0.047 0.000 2.236 38 F HA -0.293 4.232 4.527 -0.004 0.000 0.302 38 F C 1.475 177.375 175.800 0.167 0.000 1.073 38 F CA 1.158 59.231 58.000 0.121 0.000 1.336 38 F CB -1.321 37.750 39.000 0.118 0.000 1.040 38 F HN 0.522 nan 8.300 nan 0.000 0.507 39 Y N -0.620 119.481 120.300 -0.332 0.000 2.523 39 Y HA 0.320 4.868 4.550 -0.004 0.000 0.279 39 Y C 0.747 176.701 175.900 0.089 0.000 1.139 39 Y CA -0.779 57.284 58.100 -0.062 0.000 1.296 39 Y CB -1.000 37.376 38.460 -0.141 0.000 1.045 39 Y HN 0.044 nan 8.280 nan 0.000 0.538 40 Q N 2.478 122.183 119.800 -0.158 0.000 2.259 40 Q HA 0.146 4.483 4.340 -0.004 0.000 0.249 40 Q C -0.632 175.482 176.000 0.189 0.000 0.914 40 Q CA -0.448 55.373 55.803 0.032 0.000 0.904 40 Q CB 2.018 30.777 28.738 0.035 0.000 1.213 40 Q HN 0.378 nan 8.270 nan 0.000 0.428 41 K N 1.397 121.953 120.400 0.261 0.000 2.379 41 K HA 0.075 4.393 4.320 -0.004 0.000 0.284 41 K C 0.302 177.070 176.600 0.279 0.000 1.044 41 K CA -0.017 56.450 56.287 0.300 0.000 0.974 41 K CB 0.190 32.880 32.500 0.317 0.000 0.962 41 K HN 0.867 nan 8.250 nan 0.000 0.474 42 C N 2.902 122.337 119.300 0.226 0.000 3.785 42 C HA 0.465 4.923 4.460 -0.004 0.000 0.312 42 C C -0.349 174.595 174.990 -0.077 0.000 1.566 42 C CA -0.945 58.110 59.018 0.062 0.000 1.837 42 C CB -0.945 26.791 27.740 -0.007 0.000 2.826 42 C HN 0.565 nan 8.230 nan 0.000 0.667 43 F N 2.998 123.034 119.950 0.144 0.000 2.508 43 F HA 0.597 5.122 4.527 -0.004 0.000 0.325 43 F C 0.902 176.773 175.800 0.118 0.000 1.090 43 F CA -0.131 57.942 58.000 0.122 0.000 0.945 43 F CB 1.783 40.860 39.000 0.128 0.000 1.156 43 F HN 0.148 nan 8.300 nan 0.000 0.463 44 T N -0.057 114.687 114.554 0.317 0.000 2.904 44 T HA 0.146 4.494 4.350 -0.004 0.000 0.290 44 T C 0.963 175.781 174.700 0.196 0.000 1.018 44 T CA -0.807 61.419 62.100 0.210 0.000 1.075 44 T CB 1.186 70.145 68.868 0.152 0.000 0.986 44 T HN 0.474 nan 8.240 nan 0.000 0.523 45 Q N 1.513 121.396 119.800 0.138 0.000 2.133 45 Q HA -0.182 4.156 4.340 -0.004 0.000 0.208 45 Q C 1.828 177.870 176.000 0.070 0.000 0.991 45 Q CA 2.378 58.236 55.803 0.091 0.000 0.867 45 Q CB -0.786 27.989 28.738 0.061 0.000 0.911 45 Q HN 1.006 nan 8.270 nan 0.000 0.417 46 D N -1.281 119.166 120.400 0.078 0.000 2.350 46 D HA 0.026 4.664 4.640 -0.004 0.000 0.216 46 D C 1.029 177.374 176.300 0.075 0.000 0.968 46 D CA 0.950 54.989 54.000 0.064 0.000 0.894 46 D CB -0.423 40.414 40.800 0.063 0.000 0.909 46 D HN 0.323 nan 8.370 nan 0.000 0.520 47 G N 0.245 109.117 108.800 0.119 0.000 2.176 47 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.252 47 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.252 47 G C 0.803 175.819 174.900 0.194 0.000 1.024 47 G CA 0.587 45.772 45.100 0.142 0.000 0.755 47 G HN 0.484 nan 8.290 nan 0.000 0.507 48 K N -1.271 119.237 120.400 0.181 0.000 2.370 48 K HA 0.194 4.512 4.320 -0.004 0.000 0.194 48 K C 0.735 177.428 176.600 0.155 0.000 1.070 48 K CA 0.342 56.721 56.287 0.152 0.000 0.998 48 K CB 0.524 33.085 32.500 0.102 0.000 0.911 48 K HN 0.165 nan 8.250 nan 0.000 0.533 49 K N 1.288 121.785 120.400 0.162 0.000 2.270 49 K HA 0.413 4.731 4.320 -0.004 0.000 0.255 49 K C -1.544 175.089 176.600 0.055 0.000 0.936 49 K CA -0.614 55.735 56.287 0.102 0.000 0.809 49 K CB 1.682 34.224 32.500 0.070 0.000 1.131 49 K HN -0.111 nan 8.250 nan 0.000 0.427 50 L N 3.415 124.619 121.223 -0.032 0.000 2.408 50 L HA 0.603 4.941 4.340 -0.004 0.000 0.268 50 L C -1.779 175.048 176.870 -0.072 0.000 0.986 50 L CA -0.937 53.762 54.840 -0.235 0.000 0.820 50 L CB 1.617 43.449 42.059 -0.379 0.000 1.303 50 L HN 0.587 nan 8.230 nan 0.000 0.411 51 L N 6.003 127.144 121.223 -0.137 0.000 2.289 51 L HA 0.809 5.147 4.340 -0.004 0.000 0.285 51 L C -0.907 175.986 176.870 0.039 0.000 1.049 51 L CA 0.063 54.833 54.840 -0.117 0.000 0.804 51 L CB 0.881 42.813 42.059 -0.212 0.000 1.195 51 L HN 0.695 nan 8.230 nan 0.000 0.428 52 F N 3.023 122.895 119.950 -0.130 0.000 2.831 52 F HA 0.925 5.449 4.527 -0.005 0.000 0.318 52 F C -1.352 174.344 175.800 -0.173 0.000 1.174 52 F CA -0.702 57.198 58.000 -0.165 0.000 0.918 52 F CB 0.776 39.663 39.000 -0.187 0.000 1.364 52 F HN 0.622 nan 8.300 nan 0.000 0.475 53 A N 0.338 122.923 122.820 -0.392 0.000 2.380 53 A HA 0.990 5.308 4.320 -0.004 0.000 0.315 53 A C -0.496 176.965 177.584 -0.206 0.000 1.101 53 A CA -0.409 51.309 52.037 -0.532 0.000 0.771 53 A CB 1.209 19.674 19.000 -0.892 0.000 1.287 53 A HN 1.976 nan 8.150 nan 0.000 0.436 54 G N -0.504 108.240 108.800 -0.093 0.000 2.623 54 G HA2 0.508 4.466 3.960 -0.004 0.000 0.290 54 G HA3 0.508 4.466 3.960 -0.004 0.000 0.290 54 G C -1.430 173.401 174.900 -0.114 0.000 1.437 54 G CA -0.504 44.513 45.100 -0.139 0.000 0.798 54 G HN 0.391 nan 8.290 nan 0.000 0.488 55 D N 0.266 120.477 120.400 -0.316 0.000 2.427 55 D HA 0.182 4.819 4.640 -0.004 0.000 0.224 55 D C 1.448 177.648 176.300 -0.167 0.000 1.157 55 D CA -0.292 53.604 54.000 -0.173 0.000 0.828 55 D CB 0.065 40.771 40.800 -0.156 0.000 0.974 55 D HN 0.251 nan 8.370 nan 0.000 0.498 56 F N 0.937 120.856 119.950 -0.051 0.000 2.147 56 F HA -0.183 4.341 4.527 -0.004 0.000 0.301 56 F C 1.806 177.629 175.800 0.038 0.000 1.084 56 F CA 1.072 59.047 58.000 -0.043 0.000 1.268 56 F CB -0.245 38.670 39.000 -0.142 0.000 1.009 56 F HN -0.042 nan 8.300 nan 0.000 0.486 57 D N -0.805 119.764 120.400 0.280 0.000 2.561 57 D HA 0.217 4.855 4.640 -0.004 0.000 0.232 57 D C 1.499 177.850 176.300 0.084 0.000 1.198 57 D CA 0.656 54.756 54.000 0.167 0.000 0.826 57 D CB -0.464 40.431 40.800 0.159 0.000 0.992 57 D HN 0.286 nan 8.370 nan 0.000 0.490 58 G N 0.636 109.468 108.800 0.054 0.000 2.196 58 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.268 58 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.268 58 G C 0.294 175.205 174.900 0.018 0.000 0.975 58 G CA 0.267 45.380 45.100 0.022 0.000 0.648 58 G HN 0.517 nan 8.290 nan 0.000 0.538 59 N N -1.486 117.231 118.700 0.029 0.000 2.277 59 N HA 0.524 5.262 4.740 -0.004 0.000 0.286 59 N C -0.546 174.971 175.510 0.013 0.000 1.140 59 N CA -1.069 51.992 53.050 0.019 0.000 0.799 59 N CB 1.106 39.604 38.487 0.019 0.000 1.596 59 N HN 0.101 nan 8.380 nan 0.000 0.473 60 R N 2.074 122.570 120.500 -0.006 0.000 2.387 60 R HA 0.206 4.544 4.340 -0.004 0.000 0.321 60 R C -0.937 175.304 176.300 -0.099 0.000 1.174 60 R CA 0.231 56.309 56.100 -0.037 0.000 1.002 60 R CB -0.882 29.411 30.300 -0.012 0.000 1.028 60 R HN 0.496 nan 8.270 nan 0.000 0.482 61 N N 2.329 120.967 118.700 -0.103 0.000 2.545 61 N HA 0.242 4.980 4.740 -0.004 0.000 0.289 61 N C -1.160 174.114 175.510 -0.393 0.000 1.279 61 N CA -0.516 52.398 53.050 -0.227 0.000 0.824 61 N CB 0.642 39.007 38.487 -0.205 0.000 1.395 61 N HN 0.279 nan 8.380 nan 0.000 0.526 62 Y N 0.211 120.232 120.300 -0.465 0.000 2.308 62 Y HA 0.356 4.904 4.550 -0.003 0.000 0.329 62 Y C -0.363 175.030 175.900 -0.845 0.000 1.111 62 Y CA 0.036 57.779 58.100 -0.596 0.000 1.179 62 Y CB 0.657 38.721 38.460 -0.659 0.000 1.201 62 Y HN 0.357 nan 8.280 nan 0.000 0.483 63 Y N 1.942 121.850 120.300 -0.654 0.000 2.602 63 Y HA 0.579 5.128 4.550 -0.003 0.000 0.342 63 Y C -1.168 174.387 175.900 -0.576 0.000 1.029 63 Y CA -1.270 56.414 58.100 -0.693 0.000 1.080 63 Y CB 1.813 39.657 38.460 -1.027 0.000 1.284 63 Y HN 0.368 nan 8.280 nan 0.000 0.485 64 L N 3.135 124.257 121.223 -0.170 0.000 2.342 64 L HA 0.546 4.883 4.340 -0.004 0.000 0.276 64 L C -1.688 175.236 176.870 0.090 0.000 0.997 64 L CA -0.639 54.153 54.840 -0.080 0.000 0.838 64 L CB 1.038 43.021 42.059 -0.126 0.000 1.224 64 L HN 0.569 nan 8.230 nan 0.000 0.416 65 L N 5.001 126.357 121.223 0.221 0.000 2.312 65 L HA 0.450 4.788 4.340 -0.004 0.000 0.281 65 L C -0.191 176.755 176.870 0.126 0.000 1.070 65 L CA 0.210 55.187 54.840 0.228 0.000 0.805 65 L CB 1.216 43.425 42.059 0.250 0.000 1.174 65 L HN 0.754 nan 8.230 nan 0.000 0.434 66 N N 3.712 122.475 118.700 0.106 0.000 2.500 66 N HA 0.141 4.878 4.740 -0.004 0.000 0.236 66 N C 0.694 176.287 175.510 0.139 0.000 1.022 66 N CA -0.652 52.452 53.050 0.090 0.000 0.935 66 N CB 0.591 39.104 38.487 0.043 0.000 1.147 66 N HN 0.651 nan 8.380 nan 0.000 0.512 67 L N 3.207 124.540 121.223 0.183 0.000 2.129 67 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 67 L C 2.025 179.040 176.870 0.242 0.000 1.087 67 L CA 1.721 56.724 54.840 0.272 0.000 0.757 67 L CB -0.623 41.568 42.059 0.221 0.000 0.896 67 L HN 0.731 nan 8.230 nan 0.000 0.434 68 E N -3.342 116.936 120.200 0.130 0.000 2.479 68 E HA 0.023 4.371 4.350 -0.004 0.000 0.193 68 E C 1.085 177.695 176.600 0.016 0.000 1.049 68 E CA 0.640 57.087 56.400 0.078 0.000 0.870 68 E CB -0.040 29.697 29.700 0.063 0.000 0.944 68 E HN 0.251 nan 8.360 nan 0.000 0.492 69 T N 0.066 114.614 114.554 -0.009 0.000 2.958 69 T HA 0.047 4.395 4.350 -0.004 0.000 0.256 69 T C 0.250 174.862 174.700 -0.146 0.000 0.983 69 T CA -0.114 61.950 62.100 -0.060 0.000 0.924 69 T CB 0.333 69.181 68.868 -0.035 0.000 1.136 69 T HN 0.129 nan 8.240 nan 0.000 0.506 70 Q N 0.568 120.253 119.800 -0.192 0.000 2.481 70 Q HA -0.178 4.160 4.340 -0.004 0.000 0.258 70 Q C -0.457 175.402 176.000 -0.235 0.000 0.961 70 Q CA 0.668 56.217 55.803 -0.425 0.000 1.121 70 Q CB -1.288 27.002 28.738 -0.746 0.000 1.503 70 Q HN 0.593 nan 8.270 nan 0.000 0.544 71 Q N -0.440 119.294 119.800 -0.111 0.000 2.312 71 Q HA 0.744 5.082 4.340 -0.004 0.000 0.263 71 Q C -0.705 175.280 176.000 -0.025 0.000 0.995 71 Q CA -0.112 55.641 55.803 -0.083 0.000 0.853 71 Q CB 2.125 30.820 28.738 -0.072 0.000 1.300 71 Q HN 0.281 nan 8.270 nan 0.000 0.448 72 A N 1.982 124.780 122.820 -0.037 0.000 2.342 72 A HA 0.654 4.972 4.320 -0.004 0.000 0.323 72 A C -1.118 176.480 177.584 0.023 0.000 1.125 72 A CA -0.634 51.425 52.037 0.036 0.000 0.785 72 A CB 1.645 20.694 19.000 0.082 0.000 1.221 72 A HN 0.508 nan 8.150 nan 0.000 0.463 73 V N 2.500 122.431 119.914 0.028 0.000 2.547 73 V HA 0.409 4.527 4.120 -0.004 0.000 0.299 73 V C 0.070 176.105 176.094 -0.098 0.000 1.040 73 V CA -0.572 61.715 62.300 -0.022 0.000 0.913 73 V CB 1.577 33.365 31.823 -0.058 0.000 0.992 73 V HN 0.983 nan 8.190 nan 0.000 0.449 74 Q N 3.537 123.220 119.800 -0.195 0.000 2.296 74 Q HA 0.187 4.524 4.340 -0.004 0.000 0.263 74 Q C 0.049 175.795 176.000 -0.424 0.000 1.026 74 Q CA -0.415 55.033 55.803 -0.593 0.000 0.912 74 Q CB 1.356 29.842 28.738 -0.420 0.000 1.198 74 Q HN 0.801 nan 8.270 nan 0.000 0.407 75 L N 2.825 123.746 121.223 -0.503 0.000 2.102 75 L HA 0.046 4.383 4.340 -0.004 0.000 0.202 75 L C 1.147 177.910 176.870 -0.179 0.000 1.076 75 L CA 1.350 56.021 54.840 -0.281 0.000 0.761 75 L CB -0.252 41.597 42.059 -0.350 0.000 0.921 75 L HN 0.732 nan 8.230 nan 0.000 0.444 76 T N -2.064 112.341 114.554 -0.249 0.000 2.916 76 T HA 0.666 5.013 4.350 -0.004 0.000 0.292 76 T C -0.520 174.081 174.700 -0.166 0.000 1.055 76 T CA -0.830 61.175 62.100 -0.158 0.000 1.009 76 T CB 2.673 71.423 68.868 -0.197 0.000 1.118 76 T HN 0.260 nan 8.240 nan 0.000 0.497 77 E N 0.428 120.584 120.200 -0.073 0.000 2.410 77 E HA 0.691 5.039 4.350 -0.004 0.000 0.269 77 E C 0.258 176.857 176.600 -0.003 0.000 0.937 77 E CA -1.201 55.169 56.400 -0.051 0.000 0.793 77 E CB 1.369 31.044 29.700 -0.043 0.000 1.314 77 E HN 1.451 nan 8.360 nan 0.000 0.447 78 G N 0.835 109.637 108.800 0.003 0.000 2.760 78 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.246 78 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.246 78 G C -0.800 174.119 174.900 0.031 0.000 1.359 78 G CA -0.087 45.025 45.100 0.021 0.000 0.861 78 G HN 0.859 nan 8.290 nan 0.000 0.541 79 K N -0.802 119.621 120.400 0.040 0.000 2.168 79 K HA 0.794 5.111 4.320 -0.004 0.000 0.239 79 K C 1.064 177.708 176.600 0.073 0.000 0.999 79 K CA -0.183 56.133 56.287 0.048 0.000 0.900 79 K CB 1.743 34.267 32.500 0.041 0.000 1.111 79 K HN 2.457 nan 8.250 nan 0.000 0.452 80 G N 0.279 109.130 108.800 0.085 0.000 2.179 80 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.220 80 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.220 80 G C -0.982 174.020 174.900 0.170 0.000 0.990 80 G CA -0.048 45.118 45.100 0.110 0.000 0.646 80 G HN 0.659 nan 8.290 nan 0.000 0.517 81 D N 0.757 121.268 120.400 0.186 0.000 2.345 81 D HA 0.318 4.956 4.640 -0.004 0.000 0.247 81 D C 0.221 176.669 176.300 0.247 0.000 1.108 81 D CA -0.252 53.924 54.000 0.293 0.000 0.894 81 D CB 0.789 41.684 40.800 0.159 0.000 1.203 81 D HN 0.196 nan 8.370 nan 0.000 0.430 82 N N 1.014 119.937 118.700 0.372 0.000 2.469 82 N HA -0.003 4.735 4.740 -0.004 0.000 0.239 82 N C 0.412 176.112 175.510 0.317 0.000 1.053 82 N CA -0.172 53.086 53.050 0.346 0.000 0.937 82 N CB 0.596 39.312 38.487 0.382 0.000 1.163 82 N HN 0.270 nan 8.380 nan 0.000 0.509 83 T N 0.751 115.346 114.554 0.070 0.000 3.148 83 T HA 0.104 4.452 4.350 -0.004 0.000 0.253 83 T C 1.127 175.638 174.700 -0.315 0.000 1.134 83 T CA 0.361 62.234 62.100 -0.377 0.000 1.051 83 T CB -0.359 68.181 68.868 -0.547 0.000 0.959 83 T HN 0.341 nan 8.240 nan 0.000 0.525 84 F N 1.366 121.321 119.950 0.008 0.000 2.453 84 F HA 0.421 4.946 4.527 -0.004 0.000 0.284 84 F C 2.587 178.191 175.800 -0.327 0.000 1.065 84 F CA 0.077 57.859 58.000 -0.363 0.000 1.411 84 F CB -0.559 37.839 39.000 -1.003 0.000 1.131 84 F HN 0.273 nan 8.300 nan 0.000 0.582 85 G N 0.127 109.061 108.800 0.223 0.000 2.572 85 G HA2 0.088 4.045 3.960 -0.004 0.000 0.216 85 G HA3 0.088 4.045 3.960 -0.004 0.000 0.216 85 G C 1.165 176.360 174.900 0.491 0.000 1.133 85 G CA 0.394 45.728 45.100 0.389 0.000 0.791 85 G HN 0.426 nan 8.290 nan 0.000 0.538 86 G N 0.154 109.264 108.800 0.516 0.000 2.562 86 G HA2 0.387 4.345 3.960 -0.004 0.000 0.233 86 G HA3 0.387 4.345 3.960 -0.004 0.000 0.233 86 G C -0.448 174.721 174.900 0.448 0.000 1.266 86 G CA 0.314 45.663 45.100 0.414 0.000 0.852 86 G HN 0.747 nan 8.290 nan 0.000 0.581 87 F N -0.695 119.433 119.950 0.297 0.000 2.719 87 F HA 0.639 5.163 4.527 -0.004 0.000 0.309 87 F C -0.847 175.146 175.800 0.322 0.000 1.138 87 F CA -1.750 56.398 58.000 0.247 0.000 0.943 87 F CB 0.953 40.078 39.000 0.209 0.000 1.304 87 F HN 0.419 nan 8.300 nan 0.000 0.445 88 I N 2.719 123.515 120.570 0.376 0.000 2.532 88 I HA 0.351 4.519 4.170 -0.004 0.000 0.292 88 I C 0.617 176.979 176.117 0.408 0.000 1.014 88 I CA -0.693 60.778 61.300 0.286 0.000 1.340 88 I CB 1.836 39.958 38.000 0.203 0.000 1.422 88 I HN 0.870 nan 8.210 nan 0.000 0.528 89 S N 2.840 118.734 115.700 0.323 0.000 2.589 89 S HA 0.088 4.555 4.470 -0.004 0.000 0.265 89 S C 1.014 175.769 174.600 0.259 0.000 1.342 89 S CA -0.464 57.950 58.200 0.358 0.000 1.005 89 S CB 1.079 64.469 63.200 0.317 0.000 0.909 89 S HN 0.679 nan 8.310 nan 0.000 0.555 90 T N 1.382 116.063 114.554 0.211 0.000 2.777 90 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 90 T C 1.400 176.180 174.700 0.133 0.000 1.040 90 T CA 1.549 63.742 62.100 0.154 0.000 1.141 90 T CB -0.620 68.313 68.868 0.108 0.000 0.868 90 T HN 0.902 nan 8.240 nan 0.000 0.444 91 D N 1.542 122.015 120.400 0.123 0.000 2.363 91 D HA -0.114 4.524 4.640 -0.004 0.000 0.226 91 D C 0.432 176.788 176.300 0.092 0.000 1.020 91 D CA 0.350 54.407 54.000 0.095 0.000 0.892 91 D CB -0.484 40.364 40.800 0.080 0.000 0.900 91 D HN 0.509 nan 8.370 nan 0.000 0.531 92 E N -0.258 120.011 120.200 0.115 0.000 2.722 92 E HA -0.255 4.093 4.350 -0.004 0.000 0.265 92 E C 0.455 177.098 176.600 0.072 0.000 1.081 92 E CA 0.359 56.821 56.400 0.104 0.000 0.781 92 E CB -1.370 28.389 29.700 0.097 0.000 1.372 92 E HN 0.504 nan 8.360 nan 0.000 0.423 93 R N -0.501 120.037 120.500 0.063 0.000 2.397 93 R HA 0.460 4.797 4.340 -0.004 0.000 0.241 93 R C 0.455 176.757 176.300 0.003 0.000 0.914 93 R CA 0.697 56.814 56.100 0.029 0.000 1.071 93 R CB 1.176 31.489 30.300 0.022 0.000 1.116 93 R HN 0.183 nan 8.270 nan 0.000 0.524 94 A N 0.834 123.663 122.820 0.015 0.000 2.566 94 A HA 0.556 4.874 4.320 -0.004 0.000 0.290 94 A C -1.705 175.876 177.584 -0.005 0.000 1.071 94 A CA -0.856 51.145 52.037 -0.060 0.000 0.658 94 A CB 0.928 19.796 19.000 -0.221 0.000 1.285 94 A HN 0.171 nan 8.150 nan 0.000 0.427 95 F N -0.896 118.853 119.950 -0.335 0.000 2.613 95 F HA 0.951 5.476 4.527 -0.003 0.000 0.314 95 F C -1.861 173.608 175.800 -0.551 0.000 1.075 95 F CA -1.775 56.017 58.000 -0.346 0.000 0.945 95 F CB 1.097 39.903 39.000 -0.323 0.000 1.310 95 F HN 0.394 nan 8.300 nan 0.000 0.467 96 F N 2.429 121.769 119.950 -1.017 0.000 2.546 96 F HA 0.710 5.235 4.527 -0.004 0.000 0.320 96 F C -0.736 174.713 175.800 -0.585 0.000 1.076 96 F CA -0.970 56.478 58.000 -0.921 0.000 0.928 96 F CB 1.942 40.421 39.000 -0.867 0.000 1.189 96 F HN 0.683 nan 8.300 nan 0.000 0.465 97 Y N -0.937 119.126 120.300 -0.395 0.000 2.677 97 Y HA 0.771 5.319 4.550 -0.003 0.000 0.334 97 Y C -2.276 173.639 175.900 0.024 0.000 1.196 97 Y CA -1.807 56.244 58.100 -0.081 0.000 1.059 97 Y CB 0.552 38.977 38.460 -0.058 0.000 1.315 97 Y HN 0.319 nan 8.280 nan 0.000 0.455 98 V N 2.879 122.840 119.914 0.078 0.000 2.435 98 V HA 0.487 4.605 4.120 -0.004 0.000 0.290 98 V C -0.447 175.656 176.094 0.014 0.000 1.030 98 V CA -0.875 61.408 62.300 -0.028 0.000 0.881 98 V CB 1.380 33.345 31.823 0.237 0.000 0.983 98 V HN 0.746 nan 8.190 nan 0.000 0.445 99 K N 3.285 123.602 120.400 -0.138 0.000 2.270 99 K HA 0.435 4.753 4.320 -0.004 0.000 0.255 99 K C 0.408 177.028 176.600 0.033 0.000 0.936 99 K CA -0.460 55.843 56.287 0.027 0.000 0.809 99 K CB 0.754 33.246 32.500 -0.014 0.000 1.131 99 K HN 0.787 nan 8.250 nan 0.000 0.427 100 N N 3.094 121.840 118.700 0.078 0.000 2.708 100 N HA -0.214 4.524 4.740 -0.004 0.000 0.251 100 N C -1.008 174.528 175.510 0.043 0.000 1.123 100 N CA 1.033 54.114 53.050 0.051 0.000 0.739 100 N CB -0.774 37.727 38.487 0.023 0.000 1.113 100 N HN 0.865 nan 8.380 nan 0.000 0.561 101 E N -2.081 118.164 120.200 0.076 0.000 2.805 101 E HA -0.287 4.061 4.350 -0.004 0.000 0.266 101 E C 0.460 177.095 176.600 0.058 0.000 1.092 101 E CA 1.133 57.585 56.400 0.087 0.000 0.781 101 E CB -1.009 28.727 29.700 0.061 0.000 1.379 101 E HN 0.618 nan 8.360 nan 0.000 0.433 102 L N -1.013 120.223 121.223 0.021 0.000 2.713 102 L HA 0.167 4.505 4.340 -0.004 0.000 0.223 102 L C 0.457 177.278 176.870 -0.082 0.000 1.040 102 L CA -0.044 54.781 54.840 -0.026 0.000 0.894 102 L CB 0.245 42.276 42.059 -0.047 0.000 1.361 102 L HN 0.016 nan 8.230 nan 0.000 0.490 103 N N 1.451 120.096 118.700 -0.092 0.000 2.417 103 N HA 0.353 5.091 4.740 -0.004 0.000 0.274 103 N C -0.779 174.618 175.510 -0.187 0.000 0.987 103 N CA -0.215 52.741 53.050 -0.156 0.000 0.912 103 N CB 2.878 41.269 38.487 -0.160 0.000 1.177 103 N HN 0.057 nan 8.380 nan 0.000 0.490 107 V N 3.069 122.559 119.914 -0.707 0.000 2.409 107 V HA 0.232 4.349 4.120 -0.004 0.000 0.291 107 V C -0.145 175.805 176.094 -0.240 0.000 1.020 107 V CA -0.865 61.206 62.300 -0.382 0.000 0.848 107 V CB 1.532 33.175 31.823 -0.299 0.000 0.990 107 V HN 0.727 nan 8.190 nan 0.000 0.430 108 D N 3.709 124.014 120.400 -0.158 0.000 2.401 108 D HA 0.120 4.758 4.640 -0.004 0.000 0.254 108 D C 0.973 177.247 176.300 -0.043 0.000 1.192 108 D CA 0.078 54.019 54.000 -0.098 0.000 0.885 108 D CB 1.429 42.181 40.800 -0.081 0.000 1.147 108 D HN 0.503 nan 8.370 nan 0.000 0.478 109 L N 3.049 124.261 121.223 -0.018 0.000 2.549 109 L HA -0.070 4.268 4.340 -0.004 0.000 0.229 109 L C 2.115 178.971 176.870 -0.023 0.000 1.158 109 L CA 0.504 55.340 54.840 -0.006 0.000 0.842 109 L CB -0.008 42.053 42.059 0.002 0.000 0.952 109 L HN 0.454 nan 8.230 nan 0.000 0.452 110 E N -0.212 119.973 120.200 -0.025 0.000 2.075 110 E HA -0.069 4.278 4.350 -0.004 0.000 0.193 110 E C 2.170 178.751 176.600 -0.031 0.000 0.950 110 E CA 1.643 58.028 56.400 -0.025 0.000 0.859 110 E CB 0.008 29.696 29.700 -0.020 0.000 0.846 110 E HN 0.357 nan 8.360 nan 0.000 0.467 111 T N -0.797 113.736 114.554 -0.034 0.000 2.995 111 T HA 0.012 4.360 4.350 -0.004 0.000 0.269 111 T C 1.495 176.171 174.700 -0.041 0.000 1.091 111 T CA 0.685 62.763 62.100 -0.036 0.000 1.128 111 T CB -0.022 68.824 68.868 -0.037 0.000 0.891 111 T HN 0.295 nan 8.240 nan 0.000 0.492 112 L N 0.018 121.215 121.223 -0.044 0.000 4.759 112 L HA -0.167 4.170 4.340 -0.004 0.000 0.419 112 L C 0.455 177.296 176.870 -0.050 0.000 1.093 112 L CA 0.593 55.407 54.840 -0.044 0.000 1.037 112 L CB -1.869 40.161 42.059 -0.049 0.000 2.095 112 L HN 0.627 nan 8.230 nan 0.000 0.739 113 E N 1.755 121.920 120.200 -0.058 0.000 2.383 113 E HA 0.223 4.571 4.350 -0.004 0.000 0.264 113 E C -0.031 176.515 176.600 -0.089 0.000 1.050 113 E CA -0.123 56.238 56.400 -0.064 0.000 0.896 113 E CB 0.714 30.375 29.700 -0.063 0.000 0.982 113 E HN 0.253 nan 8.360 nan 0.000 0.424 114 E N 2.481 122.629 120.200 -0.086 0.000 2.212 114 E HA 0.244 4.592 4.350 -0.004 0.000 0.268 114 E C -1.048 175.476 176.600 -0.127 0.000 0.902 114 E CA -0.635 55.696 56.400 -0.115 0.000 0.779 114 E CB 1.944 31.602 29.700 -0.070 0.000 1.172 114 E HN 0.446 nan 8.360 nan 0.000 0.409 115 Q N 1.242 120.937 119.800 -0.174 0.000 2.292 115 Q HA 0.303 4.641 4.340 -0.004 0.000 0.270 115 Q C -1.148 174.750 176.000 -0.170 0.000 1.024 115 Q CA -0.661 55.052 55.803 -0.151 0.000 0.768 115 Q CB 2.944 31.595 28.738 -0.145 0.000 1.250 115 Q HN 0.328 nan 8.270 nan 0.000 0.447 116 V N 5.717 125.550 119.914 -0.134 0.000 2.405 116 V HA 0.166 4.283 4.120 -0.004 0.000 0.264 116 V C 0.744 176.779 176.094 -0.099 0.000 1.048 116 V CA 0.193 62.409 62.300 -0.140 0.000 0.966 116 V CB -0.177 31.572 31.823 -0.123 0.000 1.015 116 V HN 0.881 nan 8.190 nan 0.000 0.477 117 I N 4.576 125.089 120.570 -0.094 0.000 3.226 117 I HA 0.392 4.560 4.170 -0.004 0.000 0.277 117 I C 0.306 176.450 176.117 0.045 0.000 1.243 117 I CA 0.226 61.507 61.300 -0.033 0.000 1.459 117 I CB -0.084 37.907 38.000 -0.015 0.000 1.093 117 I HN 0.655 nan 8.210 nan 0.000 0.453 118 Y N 0.336 120.544 120.300 -0.152 0.000 2.465 118 Y HA 0.400 4.948 4.550 -0.004 0.000 0.323 118 Y C -1.623 174.231 175.900 -0.078 0.000 1.191 118 Y CA -0.730 57.298 58.100 -0.120 0.000 1.082 118 Y CB 1.692 40.042 38.460 -0.182 0.000 1.334 118 Y HN -0.155 nan 8.280 nan 0.000 0.449 119 T N 5.860 119.911 114.554 -0.839 0.000 2.892 119 T HA 0.231 4.578 4.350 -0.004 0.000 0.311 119 T C -0.936 173.257 174.700 -0.846 0.000 1.033 119 T CA -0.413 61.284 62.100 -0.671 0.000 0.991 119 T CB 0.960 69.652 68.868 -0.294 0.000 0.981 119 T HN 0.698 nan 8.240 nan 0.000 0.457 120 V N 3.968 123.433 119.914 -0.748 0.000 2.832 120 V HA -0.046 4.072 4.120 -0.004 0.000 0.299 120 V C 0.670 176.717 176.094 -0.079 0.000 1.201 120 V CA 0.454 62.590 62.300 -0.274 0.000 1.325 120 V CB 0.408 32.246 31.823 0.025 0.000 0.871 120 V HN 0.871 nan 8.190 nan 0.000 0.509 121 D N 4.720 125.178 120.400 0.096 0.000 2.341 121 D HA 0.055 4.692 4.640 -0.004 0.000 0.245 121 D C 0.991 177.390 176.300 0.164 0.000 1.106 121 D CA -0.331 53.756 54.000 0.145 0.000 0.905 121 D CB 1.281 42.227 40.800 0.244 0.000 1.202 121 D HN 0.750 nan 8.370 nan 0.000 0.426 122 E N 1.698 121.953 120.200 0.091 0.000 2.284 122 E HA -0.204 4.143 4.350 -0.004 0.000 0.200 122 E C 1.123 177.748 176.600 0.041 0.000 1.008 122 E CA 1.022 57.452 56.400 0.050 0.000 0.829 122 E CB 0.331 30.046 29.700 0.024 0.000 0.744 122 E HN 0.525 nan 8.360 nan 0.000 0.491 123 E N -1.111 119.140 120.200 0.085 0.000 2.299 123 E HA -0.074 4.274 4.350 -0.004 0.000 0.193 123 E C 0.261 176.702 176.600 -0.266 0.000 0.998 123 E CA 0.429 56.772 56.400 -0.095 0.000 0.851 123 E CB 0.113 29.751 29.700 -0.103 0.000 0.795 123 E HN 0.166 nan 8.360 nan 0.000 0.492 124 W N 0.433 121.747 121.300 0.024 0.000 2.804 124 W HA 0.463 5.120 4.660 -0.004 0.000 0.352 124 W C -0.094 176.426 176.519 0.002 0.000 1.153 124 W CA -0.779 56.586 57.345 0.033 0.000 1.119 124 W CB 0.670 30.172 29.460 0.070 0.000 1.448 124 W HN -0.423 nan 8.180 nan 0.000 0.600 125 K N 0.260 120.827 120.400 0.279 0.000 2.443 125 K HA 0.604 4.921 4.320 -0.004 0.000 0.252 125 K C -0.202 176.506 176.600 0.180 0.000 0.933 125 K CA -0.503 55.832 56.287 0.080 0.000 0.792 125 K CB 1.430 33.831 32.500 -0.165 0.000 1.185 125 K HN 0.551 nan 8.250 nan 0.000 0.425 126 G N 2.662 111.554 108.800 0.154 0.000 2.406 126 G HA2 0.281 4.238 3.960 -0.004 0.000 0.251 126 G HA3 0.281 4.238 3.960 -0.004 0.000 0.251 126 G C -1.457 173.590 174.900 0.245 0.000 1.271 126 G CA 0.121 45.341 45.100 0.200 0.000 0.859 126 G HN 0.557 nan 8.290 nan 0.000 0.540 127 Y N 1.737 122.101 120.300 0.107 0.000 2.433 127 Y HA 0.542 5.090 4.550 -0.004 0.000 0.337 127 Y C 0.465 176.441 175.900 0.128 0.000 1.026 127 Y CA 0.456 58.660 58.100 0.174 0.000 1.037 127 Y CB 1.598 40.225 38.460 0.280 0.000 1.245 127 Y HN 1.475 nan 8.280 nan 0.000 0.443 128 G N 2.624 111.134 108.800 -0.483 0.000 2.587 128 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.212 128 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.212 128 G C -1.132 173.767 174.900 -0.002 0.000 1.327 128 G CA -0.449 44.491 45.100 -0.268 0.000 0.898 128 G HN 0.801 nan 8.290 nan 0.000 0.551 129 T N 0.505 115.131 114.554 0.120 0.000 2.824 129 T HA 0.527 4.874 4.350 -0.004 0.000 0.282 129 T C -0.440 174.402 174.700 0.236 0.000 0.993 129 T CA -0.115 62.156 62.100 0.284 0.000 0.967 129 T CB 1.192 70.356 68.868 0.494 0.000 0.960 129 T HN 0.549 nan 8.240 nan 0.000 0.441 130 W N 2.324 123.785 121.300 0.267 0.000 2.251 130 W HA 0.444 5.102 4.660 -0.004 0.000 0.327 130 W C -0.259 176.354 176.519 0.157 0.000 1.361 130 W CA -0.339 57.133 57.345 0.211 0.000 1.234 130 W CB 0.464 30.068 29.460 0.239 0.000 1.212 130 W HN 0.259 nan 8.180 nan 0.000 0.557 131 V N 4.370 124.468 119.914 0.308 0.000 2.443 131 V HA 0.565 4.683 4.120 -0.004 0.000 0.293 131 V C 0.411 176.551 176.094 0.077 0.000 1.021 131 V CA -1.327 61.025 62.300 0.085 0.000 0.848 131 V CB 0.675 32.583 31.823 0.140 0.000 0.998 131 V HN 0.672 nan 8.190 nan 0.000 0.424 132 A N 5.004 127.682 122.820 -0.237 0.000 2.346 132 A HA 0.535 4.853 4.320 -0.004 0.000 0.252 132 A C 0.459 177.958 177.584 -0.143 0.000 1.089 132 A CA -0.384 51.565 52.037 -0.147 0.000 0.797 132 A CB 0.217 19.083 19.000 -0.224 0.000 1.047 132 A HN 0.936 nan 8.150 nan 0.000 0.494 133 N N 0.082 118.586 118.700 -0.327 0.000 2.476 133 N HA 0.116 4.853 4.740 -0.004 0.000 0.275 133 N C 0.652 175.940 175.510 -0.371 0.000 1.190 133 N CA 0.099 52.784 53.050 -0.608 0.000 0.977 133 N CB 1.061 38.924 38.487 -1.040 0.000 1.200 133 N HN 0.361 nan 8.380 nan 0.000 0.515 134 S N -0.099 115.355 115.700 -0.411 0.000 2.392 134 S HA -0.158 4.310 4.470 -0.004 0.000 0.232 134 S C 0.742 175.221 174.600 -0.201 0.000 1.041 134 S CA 1.318 59.279 58.200 -0.399 0.000 1.026 134 S CB -0.276 62.496 63.200 -0.713 0.000 0.845 134 S HN 0.603 nan 8.310 nan 0.000 0.465 135 D N -0.485 119.816 120.400 -0.166 0.000 2.347 135 D HA 0.052 4.689 4.640 -0.004 0.000 0.215 135 D C 0.749 177.019 176.300 -0.050 0.000 0.976 135 D CA 0.302 54.260 54.000 -0.071 0.000 0.884 135 D CB -0.216 40.546 40.800 -0.064 0.000 0.915 135 D HN 0.348 nan 8.370 nan 0.000 0.526 136 C N 0.987 120.231 119.300 -0.093 0.000 4.424 136 C HA -0.165 4.293 4.460 -0.004 0.000 0.304 136 C C 1.803 176.772 174.990 -0.033 0.000 1.344 136 C CA 1.078 60.068 59.018 -0.048 0.000 2.033 136 C CB -2.443 25.334 27.740 0.061 0.000 1.264 136 C HN 0.534 nan 8.230 nan 0.000 0.750 137 T N -3.696 110.813 114.554 -0.075 0.000 2.959 137 T HA 0.316 4.664 4.350 -0.004 0.000 0.254 137 T C 0.277 174.947 174.700 -0.051 0.000 1.003 137 T CA 0.236 62.312 62.100 -0.041 0.000 0.950 137 T CB 0.282 69.127 68.868 -0.039 0.000 1.090 137 T HN 0.699 nan 8.240 nan 0.000 0.503 138 K N 0.544 120.891 120.400 -0.089 0.000 2.469 138 K HA 0.734 5.052 4.320 -0.004 0.000 0.254 138 K C -1.695 174.927 176.600 0.036 0.000 0.939 138 K CA -0.761 55.513 56.287 -0.021 0.000 0.812 138 K CB 2.790 35.298 32.500 0.013 0.000 1.301 138 K HN 0.071 nan 8.250 nan 0.000 0.433 139 L N 1.877 123.182 121.223 0.136 0.000 2.386 139 L HA 0.589 4.926 4.340 -0.004 0.000 0.271 139 L C -0.942 176.202 176.870 0.456 0.000 0.993 139 L CA -1.186 53.811 54.840 0.262 0.000 0.819 139 L CB 2.082 44.184 42.059 0.073 0.000 1.294 139 L HN 0.337 nan 8.230 nan 0.000 0.414 140 V N 2.037 122.217 119.914 0.443 0.000 2.715 140 V HA 1.013 5.130 4.120 -0.004 0.000 0.310 140 V C -0.158 175.947 176.094 0.017 0.000 1.054 140 V CA 0.126 62.514 62.300 0.146 0.000 0.928 140 V CB 1.830 33.504 31.823 -0.249 0.000 1.007 140 V HN 0.867 nan 8.190 nan 0.000 0.437 141 G N 4.617 113.218 108.800 -0.332 0.000 2.550 141 G HA2 0.597 4.554 3.960 -0.004 0.000 0.293 141 G HA3 0.597 4.554 3.960 -0.004 0.000 0.293 141 G C -1.585 173.041 174.900 -0.457 0.000 1.402 141 G CA -0.150 44.540 45.100 -0.684 0.000 0.784 141 G HN 1.471 nan 8.290 nan 0.000 0.482 142 I N -2.600 117.778 120.570 -0.319 0.000 2.892 142 I HA 0.953 5.121 4.170 -0.004 0.000 0.306 142 I C -0.941 175.176 176.117 -0.000 0.000 1.078 142 I CA -0.989 60.251 61.300 -0.101 0.000 1.032 142 I CB 2.608 40.665 38.000 0.094 0.000 1.229 142 I HN 0.571 nan 8.210 nan 0.000 0.435 143 E N 4.303 124.545 120.200 0.070 0.000 2.383 143 E HA 0.592 4.940 4.350 -0.004 0.000 0.275 143 E C -1.486 175.345 176.600 0.386 0.000 0.918 143 E CA -0.797 55.732 56.400 0.216 0.000 0.764 143 E CB 3.138 32.922 29.700 0.140 0.000 1.252 143 E HN 0.520 nan 8.360 nan 0.000 0.449 144 I N 1.932 122.774 120.570 0.453 0.000 2.433 144 I HA 0.246 4.414 4.170 -0.004 0.000 0.292 144 I C -0.135 176.188 176.117 0.345 0.000 1.001 144 I CA -0.945 60.600 61.300 0.408 0.000 1.119 144 I CB 1.474 39.674 38.000 0.332 0.000 1.289 144 I HN 0.350 nan 8.210 nan 0.000 0.438 145 L N 6.882 128.142 121.223 0.063 0.000 2.584 145 L HA -0.007 4.330 4.340 -0.004 0.000 0.272 145 L C 1.541 178.329 176.870 -0.137 0.000 1.195 145 L CA 0.421 55.006 54.840 -0.425 0.000 0.920 145 L CB 0.325 42.032 42.059 -0.586 0.000 1.173 145 L HN 0.722 nan 8.230 nan 0.000 0.489 146 K N 3.379 123.692 120.400 -0.144 0.000 2.077 146 K HA -0.273 4.045 4.320 -0.004 0.000 0.213 146 K C 1.880 178.505 176.600 0.042 0.000 1.051 146 K CA 2.096 58.371 56.287 -0.020 0.000 0.929 146 K CB -0.054 32.406 32.500 -0.067 0.000 0.715 146 K HN 0.649 nan 8.250 nan 0.000 0.451 147 R N 0.534 121.002 120.500 -0.054 0.000 2.105 147 R HA -0.148 4.190 4.340 -0.004 0.000 0.239 147 R C 1.508 177.811 176.300 0.004 0.000 1.135 147 R CA 1.657 57.738 56.100 -0.032 0.000 0.967 147 R CB -0.252 29.993 30.300 -0.091 0.000 0.861 147 R HN 0.248 nan 8.270 nan 0.000 0.442 148 D N -1.025 119.374 120.400 -0.002 0.000 2.355 148 D HA -0.061 4.577 4.640 -0.004 0.000 0.218 148 D C -0.003 176.401 176.300 0.174 0.000 1.004 148 D CA 0.258 54.264 54.000 0.010 0.000 0.880 148 D CB -0.067 40.692 40.800 -0.069 0.000 0.911 148 D HN 0.148 nan 8.370 nan 0.000 0.528 149 W N 2.174 123.490 121.300 0.027 0.000 2.190 149 W HA 0.219 4.877 4.660 -0.004 0.000 0.330 149 W C -0.233 176.269 176.519 -0.029 0.000 1.299 149 W CA 0.119 57.469 57.345 0.009 0.000 1.215 149 W CB 0.456 29.892 29.460 -0.041 0.000 1.147 149 W HN -0.191 nan 8.180 nan 0.000 0.563 150 Q N 7.135 126.251 119.800 -1.141 0.000 2.289 150 Q HA 0.231 4.568 4.340 -0.004 0.000 0.270 150 Q C -2.321 172.728 176.000 -1.586 0.000 1.038 150 Q CA -2.167 53.033 55.803 -1.005 0.000 0.812 150 Q CB 2.464 30.949 28.738 -0.421 0.000 1.300 150 Q HN 0.273 nan 8.270 nan 0.000 0.427 151 P HA 0.026 nan 4.420 nan 0.000 0.269 151 P C -0.482 176.551 177.300 -0.445 0.000 1.252 151 P CA 0.157 62.776 63.100 -0.801 0.000 0.780 151 P CB 0.375 31.890 31.700 -0.309 0.000 0.829 152 L N 3.840 124.840 121.223 -0.371 0.000 2.415 152 L HA 0.043 4.381 4.340 -0.004 0.000 0.269 152 L C 1.702 178.567 176.870 -0.008 0.000 1.244 152 L CA -0.048 54.702 54.840 -0.149 0.000 1.113 152 L CB -0.803 41.241 42.059 -0.024 0.000 1.352 152 L HN 0.338 nan 8.230 nan 0.000 0.433 153 T N -0.653 113.893 114.554 -0.013 0.000 2.735 153 T HA -0.039 4.309 4.350 -0.004 0.000 0.256 153 T C 1.026 175.772 174.700 0.076 0.000 1.042 153 T CA 1.233 63.354 62.100 0.035 0.000 1.147 153 T CB 0.186 69.067 68.868 0.022 0.000 0.865 153 T HN 0.668 nan 8.240 nan 0.000 0.421 154 S N -0.433 115.323 115.700 0.093 0.000 2.709 154 S HA 0.327 4.795 4.470 -0.004 0.000 0.302 154 S C 0.399 175.129 174.600 0.216 0.000 1.127 154 S CA -0.959 57.330 58.200 0.148 0.000 0.905 154 S CB 1.043 64.325 63.200 0.137 0.000 1.151 154 S HN 0.470 nan 8.310 nan 0.000 0.510 155 W N 1.341 122.693 121.300 0.086 0.000 2.350 155 W HA -0.137 4.521 4.660 -0.004 0.000 0.289 155 W C 0.898 177.535 176.519 0.196 0.000 1.215 155 W CA 2.180 59.604 57.345 0.132 0.000 1.236 155 W CB -0.547 28.945 29.460 0.053 0.000 1.130 155 W HN 0.865 nan 8.180 nan 0.000 0.541 156 E N 0.523 120.890 120.200 0.278 0.000 2.110 156 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 156 E C 2.046 178.683 176.600 0.062 0.000 0.988 156 E CA 1.397 57.901 56.400 0.173 0.000 0.804 156 E CB -0.372 29.428 29.700 0.167 0.000 0.745 156 E HN -0.059 nan 8.360 nan 0.000 0.458 157 K N -0.498 119.940 120.400 0.065 0.000 2.305 157 K HA 0.014 4.331 4.320 -0.004 0.000 0.199 157 K C 1.750 178.359 176.600 0.015 0.000 1.047 157 K CA 0.210 56.508 56.287 0.018 0.000 0.976 157 K CB -0.196 32.300 32.500 -0.007 0.000 0.765 157 K HN 0.152 nan 8.250 nan 0.000 0.474 158 F N 1.726 121.590 119.950 -0.144 0.000 2.039 158 F HA -0.164 4.361 4.527 -0.003 0.000 0.294 158 F C 2.107 177.829 175.800 -0.129 0.000 1.130 158 F CA 1.744 59.660 58.000 -0.140 0.000 1.189 158 F CB -0.572 38.235 39.000 -0.322 0.000 0.983 158 F HN -0.010 nan 8.300 nan 0.000 0.471 159 A N -0.038 122.568 122.820 -0.358 0.000 1.933 159 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 159 A C 2.032 179.537 177.584 -0.132 0.000 1.175 159 A CA 1.879 53.705 52.037 -0.353 0.000 0.628 159 A CB -1.053 17.805 19.000 -0.237 0.000 0.814 159 A HN 0.583 nan 8.150 nan 0.000 0.444 160 E N -0.403 119.775 120.200 -0.036 0.000 2.038 160 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 160 E C 1.656 178.236 176.600 -0.035 0.000 1.000 160 E CA 1.898 58.316 56.400 0.030 0.000 0.803 160 E CB -0.708 29.000 29.700 0.013 0.000 0.750 160 E HN 0.518 nan 8.360 nan 0.000 0.448 161 F N 0.088 119.871 119.950 -0.279 0.000 2.171 161 F HA -0.164 4.361 4.527 -0.003 0.000 0.300 161 F C 2.223 177.785 175.800 -0.397 0.000 1.090 161 F CA 1.806 59.546 58.000 -0.433 0.000 1.293 161 F CB -0.800 37.778 39.000 -0.703 0.000 1.013 161 F HN 0.234 nan 8.300 nan 0.000 0.486 162 Y N 0.126 120.161 120.300 -0.442 0.000 2.165 162 Y HA -0.300 4.248 4.550 -0.004 0.000 0.286 162 Y C 2.623 178.264 175.900 -0.431 0.000 1.155 162 Y CA 2.362 60.228 58.100 -0.389 0.000 1.164 162 Y CB -0.756 37.460 38.460 -0.407 0.000 0.978 162 Y HN 0.119 nan 8.280 nan 0.000 0.513 163 H N -1.675 117.283 119.070 -0.187 0.000 2.495 163 H HA -0.071 4.482 4.556 -0.004 0.000 0.287 163 H C 2.073 177.204 175.328 -0.329 0.000 1.033 163 H CA 1.454 57.358 56.048 -0.240 0.000 1.307 163 H CB -0.549 29.173 29.762 -0.065 0.000 1.401 163 H HN 0.291 nan 8.280 nan 0.000 0.555 164 T N 0.925 115.301 114.554 -0.297 0.000 3.155 164 T HA -0.091 4.257 4.350 -0.004 0.000 0.264 164 T C 0.095 174.545 174.700 -0.417 0.000 1.160 164 T CA 0.006 61.905 62.100 -0.335 0.000 1.075 164 T CB -0.634 68.007 68.868 -0.379 0.000 0.921 164 T HN 0.395 nan 8.240 nan 0.000 0.533 165 N N 2.035 120.441 118.700 -0.490 0.000 2.691 165 N HA -0.114 4.624 4.740 -0.004 0.000 0.277 165 N C -2.785 172.475 175.510 -0.415 0.000 1.029 165 N CA 0.501 53.281 53.050 -0.451 0.000 0.798 165 N CB -0.176 38.120 38.487 -0.319 0.000 0.922 165 N HN 0.437 nan 8.380 nan 0.000 0.562 166 P HA 0.055 nan 4.420 nan 0.000 0.275 166 P C -0.102 177.062 177.300 -0.226 0.000 1.228 166 P CA -0.134 62.708 63.100 -0.430 0.000 0.786 166 P CB 1.162 32.447 31.700 -0.692 0.000 0.927 167 T N 2.698 117.171 114.554 -0.134 0.000 2.737 167 T HA 0.321 4.669 4.350 -0.004 0.000 0.296 167 T C -0.481 174.278 174.700 0.098 0.000 0.922 167 T CA -0.137 61.937 62.100 -0.044 0.000 1.079 167 T CB -1.015 67.818 68.868 -0.059 0.000 0.892 167 T HN 0.371 nan 8.240 nan 0.000 0.514 168 C N 5.812 125.188 119.300 0.126 0.000 2.614 168 C HA 0.841 5.299 4.460 -0.004 0.000 0.320 168 C C -0.019 175.046 174.990 0.125 0.000 1.200 168 C CA -1.097 58.050 59.018 0.215 0.000 1.700 168 C CB 1.428 29.279 27.740 0.185 0.000 2.275 168 C HN 1.057 nan 8.230 nan 0.000 0.492 169 R N 1.837 122.374 120.500 0.061 0.000 2.686 169 R HA 0.744 5.081 4.340 -0.004 0.000 0.283 169 R C -1.668 174.525 176.300 -0.178 0.000 0.978 169 R CA -0.686 55.325 56.100 -0.149 0.000 0.897 169 R CB 1.201 31.284 30.300 -0.362 0.000 1.192 169 R HN 0.769 nan 8.270 nan 0.000 0.457 170 L N 5.879 126.978 121.223 -0.208 0.000 2.270 170 L HA 0.426 4.764 4.340 -0.004 0.000 0.286 170 L C -0.228 176.510 176.870 -0.221 0.000 1.059 170 L CA -0.856 53.851 54.840 -0.221 0.000 0.839 170 L CB 0.527 42.403 42.059 -0.306 0.000 1.221 170 L HN 0.726 nan 8.230 nan 0.000 0.431 171 I N 1.823 122.256 120.570 -0.228 0.000 2.793 171 I HA 0.549 4.716 4.170 -0.004 0.000 0.313 171 I C -0.808 175.243 176.117 -0.109 0.000 0.998 171 I CA -0.873 60.314 61.300 -0.188 0.000 1.140 171 I CB 1.727 39.600 38.000 -0.212 0.000 1.327 171 I HN 0.538 nan 8.210 nan 0.000 0.491 172 K N 3.436 123.801 120.400 -0.059 0.000 2.471 172 K HA 0.649 4.966 4.320 -0.004 0.000 0.252 172 K C -1.978 174.628 176.600 0.010 0.000 0.938 172 K CA -0.599 55.704 56.287 0.026 0.000 0.796 172 K CB 2.285 34.795 32.500 0.016 0.000 1.161 172 K HN 0.651 nan 8.250 nan 0.000 0.425 173 V N 2.852 122.793 119.914 0.046 0.000 2.581 173 V HA 0.265 4.382 4.120 -0.004 0.000 0.303 173 V C -0.476 175.592 176.094 -0.043 0.000 1.041 173 V CA -0.845 61.400 62.300 -0.090 0.000 0.907 173 V CB 1.738 33.387 31.823 -0.291 0.000 0.994 173 V HN 0.839 nan 8.190 nan 0.000 0.442 174 D N 3.281 123.653 120.400 -0.047 0.000 2.317 174 D HA 0.227 4.865 4.640 -0.004 0.000 0.234 174 D C 0.931 177.218 176.300 -0.022 0.000 1.112 174 D CA -0.490 53.497 54.000 -0.021 0.000 0.840 174 D CB 1.493 42.287 40.800 -0.009 0.000 1.078 174 D HN 0.290 nan 8.370 nan 0.000 0.486 175 I N 3.132 123.696 120.570 -0.011 0.000 2.151 175 I HA -0.243 3.925 4.170 -0.004 0.000 0.243 175 I C 2.128 178.260 176.117 0.025 0.000 1.080 175 I CA 1.184 62.498 61.300 0.024 0.000 1.339 175 I CB -0.758 37.285 38.000 0.070 0.000 1.039 175 I HN 0.543 nan 8.210 nan 0.000 0.409 176 E N 0.634 120.844 120.200 0.016 0.000 2.015 176 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 176 E C 2.284 178.887 176.600 0.006 0.000 0.991 176 E CA 2.264 58.671 56.400 0.012 0.000 0.802 176 E CB -0.440 29.266 29.700 0.009 0.000 0.759 176 E HN 0.614 nan 8.360 nan 0.000 0.447 177 T N -2.816 111.740 114.554 0.004 0.000 2.851 177 T HA 0.097 4.445 4.350 -0.004 0.000 0.262 177 T C 1.633 176.338 174.700 0.009 0.000 1.043 177 T CA 1.642 63.745 62.100 0.005 0.000 1.140 177 T CB 0.022 68.892 68.868 0.004 0.000 0.872 177 T HN 0.319 nan 8.240 nan 0.000 0.446 178 G N 0.992 109.795 108.800 0.004 0.000 2.175 178 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.244 178 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.244 178 G C -0.175 174.738 174.900 0.022 0.000 0.982 178 G CA 0.042 45.153 45.100 0.019 0.000 0.641 178 G HN 0.620 nan 8.290 nan 0.000 0.527 179 E N 0.709 120.910 120.200 0.000 0.000 2.313 179 E HA 0.470 4.817 4.350 -0.004 0.000 0.276 179 E C 1.171 177.742 176.600 -0.049 0.000 1.031 179 E CA -0.346 56.052 56.400 -0.004 0.000 0.857 179 E CB 1.274 30.974 29.700 -0.001 0.000 1.040 179 E HN 0.750 nan 8.360 nan 0.000 0.408 180 L N -0.261 120.924 121.223 -0.063 0.000 2.399 180 L HA 0.594 4.931 4.340 -0.004 0.000 0.265 180 L C 0.031 176.854 176.870 -0.078 0.000 1.089 180 L CA -0.624 54.142 54.840 -0.123 0.000 0.802 180 L CB 1.287 43.239 42.059 -0.179 0.000 1.180 180 L HN 0.385 nan 8.230 nan 0.000 0.454 181 E N 1.886 122.034 120.200 -0.086 0.000 2.361 181 E HA 0.291 4.639 4.350 -0.004 0.000 0.270 181 E C -1.558 174.987 176.600 -0.092 0.000 0.911 181 E CA -0.687 55.672 56.400 -0.067 0.000 0.818 181 E CB 2.196 31.874 29.700 -0.037 0.000 1.332 181 E HN 0.625 nan 8.360 nan 0.000 0.402 182 V N 7.132 126.979 119.914 -0.111 0.000 2.409 182 V HA -0.027 4.091 4.120 -0.004 0.000 0.270 182 V C 1.505 177.537 176.094 -0.102 0.000 1.019 182 V CA 0.606 62.821 62.300 -0.142 0.000 1.066 182 V CB -0.171 31.557 31.823 -0.158 0.000 1.021 182 V HN 0.690 nan 8.190 nan 0.000 0.476 183 I N 1.356 121.865 120.570 -0.103 0.000 3.728 183 I HA 0.378 4.546 4.170 -0.004 0.000 0.307 183 I C 0.576 176.679 176.117 -0.024 0.000 1.276 183 I CA 0.432 61.694 61.300 -0.064 0.000 1.285 183 I CB 0.069 38.024 38.000 -0.075 0.000 1.038 183 I HN 0.694 nan 8.210 nan 0.000 0.445 184 H N 0.516 119.464 119.070 -0.203 0.000 3.156 184 H HA 0.436 4.990 4.556 -0.004 0.000 0.319 184 H C -1.531 173.663 175.328 -0.225 0.000 1.067 184 H CA -0.494 55.413 56.048 -0.234 0.000 1.417 184 H CB 1.127 30.660 29.762 -0.382 0.000 2.050 184 H HN 0.302 nan 8.280 nan 0.000 0.473 185 Q N 2.848 122.193 119.800 -0.758 0.000 2.496 185 Q HA 0.631 4.969 4.340 -0.004 0.000 0.286 185 Q C -1.637 174.007 176.000 -0.593 0.000 1.103 185 Q CA -0.803 54.704 55.803 -0.493 0.000 0.813 185 Q CB 2.203 30.811 28.738 -0.217 0.000 1.444 185 Q HN 0.674 nan 8.270 nan 0.000 0.443 186 D N -0.991 119.243 120.400 -0.278 0.000 2.766 186 D HA 0.065 4.703 4.640 -0.004 0.000 0.244 186 D C -1.010 175.223 176.300 -0.112 0.000 1.198 186 D CA -0.110 53.772 54.000 -0.196 0.000 0.739 186 D CB 1.493 42.196 40.800 -0.161 0.000 1.379 186 D HN 0.558 nan 8.370 nan 0.000 0.437 187 T N -0.313 114.168 114.554 -0.123 0.000 3.393 187 T HA 0.664 5.012 4.350 -0.004 0.000 0.248 187 T C 0.442 175.028 174.700 -0.190 0.000 0.992 187 T CA 0.035 62.052 62.100 -0.139 0.000 0.929 187 T CB -0.113 68.672 68.868 -0.137 0.000 1.065 187 T HN 0.505 nan 8.240 nan 0.000 0.597 188 A N 0.635 123.352 122.820 -0.171 0.000 2.384 188 A HA 0.607 4.924 4.320 -0.004 0.000 0.312 188 A C -1.102 176.452 177.584 -0.050 0.000 1.113 188 A CA -1.023 50.882 52.037 -0.220 0.000 0.779 188 A CB 0.853 19.644 19.000 -0.348 0.000 1.307 188 A HN 0.484 nan 8.150 nan 0.000 0.436 189 W N 3.672 124.805 121.300 -0.278 0.000 2.605 189 W HA 0.484 5.141 4.660 -0.004 0.000 0.327 189 W C -1.077 175.477 176.519 0.060 0.000 1.332 189 W CA -0.666 56.603 57.345 -0.128 0.000 1.403 189 W CB -0.400 28.980 29.460 -0.133 0.000 1.452 189 W HN 0.515 nan 8.180 nan 0.000 0.503 190 L N 5.798 127.262 121.223 0.403 0.000 2.400 190 L HA 0.953 5.291 4.340 -0.004 0.000 0.264 190 L C 0.958 178.000 176.870 0.287 0.000 1.061 190 L CA -0.764 54.281 54.840 0.341 0.000 0.799 190 L CB 1.120 43.359 42.059 0.301 0.000 1.240 190 L HN 0.497 nan 8.230 nan 0.000 0.461 191 G N -2.118 106.866 108.800 0.307 0.000 2.495 191 G HA2 0.223 4.181 3.960 -0.004 0.000 0.294 191 G HA3 0.223 4.181 3.960 -0.004 0.000 0.294 191 G C -0.934 174.146 174.900 0.300 0.000 1.397 191 G CA -0.683 44.640 45.100 0.371 0.000 0.790 191 G HN 0.862 nan 8.290 nan 0.000 0.486 192 H N 0.277 119.425 119.070 0.130 0.000 2.385 192 H HA -0.126 4.428 4.556 -0.004 0.000 0.319 192 H C -2.170 173.176 175.328 0.030 0.000 0.985 192 H CA 0.453 56.513 56.048 0.021 0.000 1.067 192 H CB -0.461 29.272 29.762 -0.048 0.000 1.610 192 H HN 0.330 nan 8.280 nan 0.000 0.361 193 P HA 0.253 nan 4.420 nan 0.000 0.280 193 P C -0.105 177.098 177.300 -0.161 0.000 1.244 193 P CA -0.115 62.936 63.100 -0.081 0.000 0.784 193 P CB 1.049 32.702 31.700 -0.078 0.000 0.913 194 I N 0.302 120.800 120.570 -0.119 0.000 2.586 194 I HA 0.373 4.540 4.170 -0.004 0.000 0.288 194 I C -0.649 175.600 176.117 0.220 0.000 1.147 194 I CA -1.322 59.992 61.300 0.022 0.000 1.047 194 I CB 1.418 39.386 38.000 -0.052 0.000 1.244 194 I HN 0.172 nan 8.210 nan 0.000 0.429 195 Y N 4.038 124.394 120.300 0.094 0.000 2.497 195 Y HA 0.179 4.727 4.550 -0.004 0.000 0.334 195 Y C 1.078 176.833 175.900 -0.242 0.000 1.199 195 Y CA -0.085 58.002 58.100 -0.021 0.000 1.425 195 Y CB 0.701 39.112 38.460 -0.082 0.000 1.291 195 Y HN 0.514 nan 8.280 nan 0.000 0.562 196 R N 6.026 126.368 120.500 -0.265 0.000 2.370 196 R HA 0.054 4.392 4.340 -0.004 0.000 0.309 196 R C -1.937 173.996 176.300 -0.613 0.000 1.059 196 R CA -1.379 54.050 56.100 -1.119 0.000 0.981 196 R CB 0.678 30.450 30.300 -0.879 0.000 0.972 196 R HN 0.530 nan 8.270 nan 0.000 0.437 197 P HA -0.257 nan 4.420 nan 0.000 0.229 197 P C 0.027 177.054 177.300 -0.455 0.000 0.791 197 P CA 1.795 64.660 63.100 -0.391 0.000 1.091 197 P CB -0.080 31.520 31.700 -0.166 0.000 0.715 198 F N -1.160 118.699 119.950 -0.152 0.000 2.640 198 F HA 0.341 4.866 4.527 -0.004 0.000 0.331 198 F C 0.238 175.968 175.800 -0.117 0.000 1.200 198 F CA 0.035 57.975 58.000 -0.100 0.000 1.278 198 F CB -0.582 38.394 39.000 -0.039 0.000 1.571 198 F HN -0.104 nan 8.300 nan 0.000 0.576 199 D N -0.083 120.281 120.400 -0.060 0.000 2.668 199 D HA 0.071 4.708 4.640 -0.004 0.000 0.234 199 D C 0.175 176.450 176.300 -0.040 0.000 1.349 199 D CA -0.204 53.767 54.000 -0.049 0.000 0.889 199 D CB 0.250 41.003 40.800 -0.077 0.000 1.520 199 D HN -0.012 nan 8.370 nan 0.000 0.521 200 D N 0.271 120.645 120.400 -0.042 0.000 2.354 200 D HA -0.136 4.501 4.640 -0.004 0.000 0.216 200 D C 1.780 178.184 176.300 0.173 0.000 0.970 200 D CA 0.795 54.813 54.000 0.032 0.000 0.905 200 D CB 0.214 40.969 40.800 -0.075 0.000 0.903 200 D HN 0.365 nan 8.370 nan 0.000 0.508 201 S N -0.678 115.071 115.700 0.080 0.000 2.368 201 S HA -0.088 4.380 4.470 -0.004 0.000 0.225 201 S C 0.905 175.553 174.600 0.081 0.000 1.030 201 S CA 0.842 59.086 58.200 0.072 0.000 0.999 201 S CB -0.047 63.178 63.200 0.041 0.000 0.844 201 S HN 0.145 nan 8.310 nan 0.000 0.459 202 T N 1.899 116.493 114.554 0.067 0.000 2.837 202 T HA 0.621 4.969 4.350 -0.004 0.000 0.285 202 T C -0.987 173.771 174.700 0.097 0.000 0.984 202 T CA -0.511 61.635 62.100 0.077 0.000 1.049 202 T CB 1.680 70.576 68.868 0.047 0.000 0.947 202 T HN 0.043 nan 8.240 nan 0.000 0.472 203 V N 2.482 122.463 119.914 0.113 0.000 2.462 203 V HA 0.570 4.688 4.120 -0.004 0.000 0.288 203 V C 0.559 176.780 176.094 0.211 0.000 1.020 203 V CA -1.011 61.324 62.300 0.059 0.000 0.857 203 V CB 1.677 33.398 31.823 -0.170 0.000 1.013 203 V HN 1.077 nan 8.190 nan 0.000 0.431 204 G N 3.930 112.923 108.800 0.321 0.000 2.372 204 G HA2 0.687 4.645 3.960 -0.004 0.000 0.283 204 G HA3 0.687 4.645 3.960 -0.004 0.000 0.283 204 G C -0.840 174.124 174.900 0.106 0.000 1.177 204 G CA -0.181 45.019 45.100 0.168 0.000 0.842 204 G HN 0.743 nan 8.290 nan 0.000 0.503 205 F N 0.126 120.017 119.950 -0.098 0.000 2.980 205 F HA 0.810 5.335 4.527 -0.004 0.000 0.335 205 F C -0.177 175.585 175.800 -0.064 0.000 1.210 205 F CA -1.336 56.599 58.000 -0.109 0.000 0.986 205 F CB 1.141 40.079 39.000 -0.104 0.000 1.469 205 F HN 0.821 nan 8.300 nan 0.000 0.519 206 C N -0.863 118.365 119.300 -0.119 0.000 3.306 206 C HA 0.591 5.049 4.460 -0.004 0.000 0.335 206 C C -1.835 173.123 174.990 -0.052 0.000 1.382 206 C CA -0.746 58.132 59.018 -0.233 0.000 1.254 206 C CB 1.369 29.067 27.740 -0.072 0.000 1.555 206 C HN 1.053 nan 8.230 nan 0.000 0.463 207 H N 1.327 120.410 119.070 0.020 0.000 2.517 207 H HA 0.590 5.144 4.556 -0.004 0.000 0.317 207 H C 0.181 175.465 175.328 -0.075 0.000 1.080 207 H CA 0.099 56.154 56.048 0.011 0.000 1.301 207 H CB 1.202 31.012 29.762 0.080 0.000 1.425 207 H HN 0.633 nan 8.280 nan 0.000 0.471 208 E N 0.982 121.082 120.200 -0.166 0.000 2.322 208 E HA 0.527 4.874 4.350 -0.004 0.000 0.257 208 E C 0.816 177.208 176.600 -0.347 0.000 1.155 208 E CA -0.311 55.753 56.400 -0.560 0.000 0.936 208 E CB 1.376 30.030 29.700 -1.744 0.000 1.130 208 E HN 0.903 nan 8.360 nan 0.000 0.465 209 G N 0.728 109.267 108.800 -0.435 0.000 2.479 209 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.686 209 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.686 209 G C -2.747 172.077 174.900 -0.127 0.000 1.295 209 G CA -0.872 43.966 45.100 -0.438 0.000 0.922 209 G HN 0.417 nan 8.290 nan 0.000 0.582 210 P HA 0.075 nan 4.420 nan 0.000 0.264 210 P C 0.868 178.239 177.300 0.118 0.000 1.183 210 P CA 0.693 63.877 63.100 0.140 0.000 0.763 210 P CB -0.111 31.647 31.700 0.097 0.000 0.807 211 H N 0.381 119.470 119.070 0.033 0.000 2.560 211 H HA -0.085 4.468 4.556 -0.004 0.000 0.283 211 H C 0.328 175.660 175.328 0.006 0.000 1.028 211 H CA 0.377 56.422 56.048 -0.006 0.000 1.221 211 H CB -0.054 29.701 29.762 -0.011 0.000 1.363 211 H HN 0.247 nan 8.280 nan 0.000 0.594 212 D N 1.957 122.385 120.400 0.046 0.000 2.278 212 D HA -0.020 4.618 4.640 -0.004 0.000 0.228 212 D C 1.599 177.886 176.300 -0.021 0.000 1.020 212 D CA 0.838 54.800 54.000 -0.063 0.000 0.922 212 D CB -0.242 40.566 40.800 0.014 0.000 1.051 212 D HN 0.481 nan 8.370 nan 0.000 0.452 213 L N 0.656 121.863 121.223 -0.027 0.000 2.803 213 L HA 0.345 4.682 4.340 -0.004 0.000 0.241 213 L C -0.024 176.803 176.870 -0.071 0.000 1.404 213 L CA -0.320 54.509 54.840 -0.019 0.000 1.211 213 L CB -0.206 41.874 42.059 0.036 0.000 1.585 213 L HN -0.224 nan 8.230 nan 0.000 0.430 214 V N 0.820 120.710 119.914 -0.040 0.000 2.623 214 V HA 0.244 4.362 4.120 -0.004 0.000 0.304 214 V C 0.542 176.641 176.094 0.008 0.000 1.054 214 V CA -0.457 61.862 62.300 0.031 0.000 0.882 214 V CB 1.891 33.707 31.823 -0.013 0.000 1.002 214 V HN 0.557 nan 8.190 nan 0.000 0.424 215 D N 5.693 126.134 120.400 0.069 0.000 2.126 215 D HA 0.031 4.669 4.640 -0.004 0.000 0.190 215 D C 0.541 176.728 176.300 -0.189 0.000 1.001 215 D CA 1.932 55.919 54.000 -0.021 0.000 0.841 215 D CB 0.056 40.939 40.800 0.138 0.000 0.949 215 D HN 1.296 nan 8.370 nan 0.000 0.446 216 A N -1.065 121.764 122.820 0.015 0.000 2.571 216 A HA 0.554 4.871 4.320 -0.004 0.000 0.296 216 A C -0.834 176.777 177.584 0.045 0.000 1.005 216 A CA -0.722 51.236 52.037 -0.132 0.000 0.682 216 A CB 0.771 19.551 19.000 -0.366 0.000 1.292 216 A HN 0.342 nan 8.150 nan 0.000 0.420 220 L N 2.083 123.293 121.223 -0.022 0.000 2.434 220 L HA 0.916 5.254 4.340 -0.004 0.000 0.260 220 L C -1.310 175.701 176.870 0.235 0.000 0.983 220 L CA -1.025 53.883 54.840 0.113 0.000 0.820 220 L CB 2.299 44.402 42.059 0.074 0.000 1.361 220 L HN 0.295 nan 8.230 nan 0.000 0.410 221 V N 2.545 122.593 119.914 0.223 0.000 3.098 221 V HA 0.529 4.646 4.120 -0.004 0.000 0.294 221 V C -1.069 175.080 176.094 0.091 0.000 1.351 221 V CA -0.687 61.703 62.300 0.150 0.000 0.999 221 V CB 2.573 34.455 31.823 0.097 0.000 1.104 221 V HN 0.879 nan 8.190 nan 0.000 0.438 222 N N 2.658 121.397 118.700 0.065 0.000 2.424 222 N HA 0.288 5.025 4.740 -0.004 0.000 0.257 222 N C 0.925 176.453 175.510 0.029 0.000 1.250 222 N CA 0.312 53.393 53.050 0.052 0.000 0.946 222 N CB 0.793 39.311 38.487 0.051 0.000 1.175 222 N HN 0.863 nan 8.380 nan 0.000 0.477 223 E N 0.518 120.743 120.200 0.041 0.000 2.118 223 E HA -0.269 4.079 4.350 -0.004 0.000 0.195 223 E C 0.781 177.394 176.600 0.022 0.000 0.992 223 E CA 1.305 57.726 56.400 0.035 0.000 0.804 223 E CB 0.041 29.799 29.700 0.097 0.000 0.741 223 E HN 0.711 nan 8.360 nan 0.000 0.458 224 D N -1.333 119.084 120.400 0.028 0.000 2.264 224 D HA -0.108 4.530 4.640 -0.004 0.000 0.208 224 D C 1.367 177.678 176.300 0.017 0.000 0.966 224 D CA 1.250 55.263 54.000 0.022 0.000 0.864 224 D CB 0.240 41.055 40.800 0.026 0.000 0.933 224 D HN 0.384 nan 8.370 nan 0.000 0.499 225 G N 0.181 108.992 108.800 0.018 0.000 2.192 225 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.193 225 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.193 225 G C 0.327 175.255 174.900 0.047 0.000 0.999 225 G CA 0.355 45.471 45.100 0.026 0.000 0.659 225 G HN 0.799 nan 8.290 nan 0.000 0.503 226 S N -0.861 114.866 115.700 0.044 0.000 2.747 226 S HA 0.640 5.108 4.470 -0.004 0.000 0.300 226 S C 0.533 175.170 174.600 0.062 0.000 1.121 226 S CA 0.441 58.674 58.200 0.054 0.000 0.995 226 S CB 1.301 64.528 63.200 0.046 0.000 1.113 226 S HN 0.942 nan 8.310 nan 0.000 0.547 227 N N -0.998 117.744 118.700 0.070 0.000 2.780 227 N HA -0.118 4.620 4.740 -0.004 0.000 0.248 227 N C -0.958 174.615 175.510 0.106 0.000 1.102 227 N CA 0.214 53.311 53.050 0.078 0.000 0.697 227 N CB -1.197 37.329 38.487 0.064 0.000 1.028 227 N HN 0.479 nan 8.380 nan 0.000 0.554 228 V N 1.249 121.240 119.914 0.128 0.000 2.450 228 V HA 0.118 4.235 4.120 -0.004 0.000 0.281 228 V C 0.691 176.957 176.094 0.286 0.000 1.019 228 V CA 0.648 63.066 62.300 0.197 0.000 1.062 228 V CB 0.292 32.197 31.823 0.137 0.000 0.979 228 V HN 0.326 nan 8.190 nan 0.000 0.477 229 R N 3.964 124.633 120.500 0.281 0.000 2.799 229 R HA 0.692 5.030 4.340 -0.004 0.000 0.270 229 R C -1.030 175.138 176.300 -0.219 0.000 1.010 229 R CA -1.260 54.897 56.100 0.095 0.000 0.916 229 R CB 1.028 31.334 30.300 0.010 0.000 1.228 229 R HN 0.586 nan 8.270 nan 0.000 0.469 230 K N 0.905 120.945 120.400 -0.600 0.000 2.183 230 K HA 0.384 4.702 4.320 -0.004 0.000 0.274 230 K C 0.173 176.462 176.600 -0.520 0.000 1.009 230 K CA -0.719 54.999 56.287 -0.948 0.000 0.888 230 K CB 1.387 33.201 32.500 -1.144 0.000 1.078 230 K HN 0.576 nan 8.250 nan 0.000 0.459 231 I N 0.625 120.896 120.570 -0.497 0.000 2.194 231 I HA -0.240 3.928 4.170 -0.004 0.000 0.246 231 I C 1.088 177.031 176.117 -0.290 0.000 1.093 231 I CA 1.465 62.561 61.300 -0.341 0.000 1.355 231 I CB -0.165 37.599 38.000 -0.393 0.000 1.046 231 I HN 0.691 nan 8.210 nan 0.000 0.413 232 K N 0.493 120.680 120.400 -0.355 0.000 2.385 232 K HA 0.131 4.449 4.320 -0.004 0.000 0.248 232 K C 0.635 177.099 176.600 -0.226 0.000 0.955 232 K CA -0.472 55.663 56.287 -0.254 0.000 0.816 232 K CB 2.025 34.357 32.500 -0.280 0.000 1.250 232 K HN -0.084 nan 8.250 nan 0.000 0.434 233 E N 1.811 121.927 120.200 -0.140 0.000 2.268 233 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 233 E C -0.668 175.930 176.600 -0.003 0.000 0.995 233 E CA 0.827 57.173 56.400 -0.090 0.000 0.836 233 E CB -0.008 29.657 29.700 -0.058 0.000 0.763 233 E HN 0.736 nan 8.360 nan 0.000 0.491 234 H N -1.289 117.683 119.070 -0.165 0.000 3.665 234 H HA -0.155 4.399 4.556 -0.004 0.000 0.316 234 H C -1.433 173.852 175.328 -0.072 0.000 0.870 234 H CA 0.306 56.269 56.048 -0.141 0.000 0.947 234 H CB -1.342 28.324 29.762 -0.160 0.000 1.453 234 H HN 0.212 nan 8.280 nan 0.000 0.339 235 A N 4.947 127.532 122.820 -0.393 0.000 2.388 235 A HA 0.351 4.669 4.320 -0.004 0.000 0.257 235 A C 0.269 177.577 177.584 -0.460 0.000 1.095 235 A CA -0.168 51.703 52.037 -0.276 0.000 0.791 235 A CB 0.308 19.277 19.000 -0.052 0.000 1.029 235 A HN 0.662 nan 8.150 nan 0.000 0.489 236 E N 0.837 120.900 120.200 -0.227 0.000 2.491 236 E HA 0.358 4.706 4.350 -0.004 0.000 0.250 236 E C 1.125 177.669 176.600 -0.092 0.000 1.061 236 E CA 1.663 57.983 56.400 -0.134 0.000 0.942 236 E CB -0.111 29.572 29.700 -0.028 0.000 0.957 236 E HN 1.251 nan 8.360 nan 0.000 0.480 237 G N 3.044 111.785 108.800 -0.098 0.000 2.218 237 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.216 237 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.216 237 G C 0.181 175.050 174.900 -0.052 0.000 0.994 237 G CA -0.054 45.031 45.100 -0.025 0.000 0.637 237 G HN 0.522 nan 8.290 nan 0.000 0.505 238 E N 1.213 121.308 120.200 -0.175 0.000 2.200 238 E HA 0.603 4.951 4.350 -0.004 0.000 0.283 238 E C -0.518 175.952 176.600 -0.216 0.000 1.015 238 E CA -0.208 56.000 56.400 -0.319 0.000 0.819 238 E CB 0.693 30.165 29.700 -0.380 0.000 1.081 238 E HN 0.126 nan 8.360 nan 0.000 0.397 239 S N 3.265 118.864 115.700 -0.170 0.000 2.454 239 S HA 0.414 4.881 4.470 -0.004 0.000 0.306 239 S C -0.913 173.664 174.600 -0.039 0.000 1.100 239 S CA -0.737 57.440 58.200 -0.038 0.000 1.087 239 S CB 1.127 64.338 63.200 0.020 0.000 1.019 239 S HN 0.547 nan 8.310 nan 0.000 0.480 240 C N 2.050 121.330 119.300 -0.033 0.000 2.411 240 C HA 0.968 5.426 4.460 -0.004 0.000 0.330 240 C C 0.712 175.670 174.990 -0.053 0.000 1.224 240 C CA -0.444 58.555 59.018 -0.032 0.000 1.770 240 C CB 1.185 28.791 27.740 -0.222 0.000 2.297 240 C HN 0.921 nan 8.230 nan 0.000 0.507 241 T N -0.280 114.264 114.554 -0.015 0.000 2.677 241 T HA 0.418 4.766 4.350 -0.004 0.000 0.305 241 T C -0.697 174.000 174.700 -0.004 0.000 1.569 241 T CA -0.188 61.829 62.100 -0.139 0.000 0.984 241 T CB 0.502 69.132 68.868 -0.397 0.000 1.629 241 T HN 0.910 nan 8.240 nan 0.000 0.494 242 H N -0.156 118.977 119.070 0.105 0.000 2.992 242 H HA -0.087 4.466 4.556 -0.004 0.000 0.266 242 H C 0.409 175.933 175.328 0.326 0.000 1.200 242 H CA 1.152 57.313 56.048 0.188 0.000 1.135 242 H CB -1.731 28.143 29.762 0.187 0.000 1.282 242 H HN 0.795 nan 8.280 nan 0.000 0.351 243 E N 1.313 121.691 120.200 0.298 0.000 2.415 243 E HA 0.289 4.636 4.350 -0.004 0.000 0.262 243 E C 0.286 177.072 176.600 0.311 0.000 1.038 243 E CA 0.118 56.640 56.400 0.203 0.000 0.921 243 E CB 0.576 30.250 29.700 -0.042 0.000 0.950 243 E HN 0.379 nan 8.360 nan 0.000 0.438 244 F N -1.094 118.865 119.950 0.016 0.000 2.690 244 F HA 0.452 4.977 4.527 -0.003 0.000 0.311 244 F C -1.692 174.111 175.800 0.004 0.000 1.111 244 F CA -1.654 56.358 58.000 0.020 0.000 1.003 244 F CB 0.344 39.462 39.000 0.197 0.000 1.283 244 F HN 0.388 nan 8.300 nan 0.000 0.442 245 W N 4.133 125.507 121.300 0.124 0.000 2.190 245 W HA 0.534 5.191 4.660 -0.004 0.000 0.330 245 W C 0.073 176.675 176.519 0.139 0.000 1.299 245 W CA -0.571 56.797 57.345 0.037 0.000 1.215 245 W CB 0.837 30.332 29.460 0.060 0.000 1.147 245 W HN 0.424 nan 8.180 nan 0.000 0.563 246 I N 6.122 126.892 120.570 0.334 0.000 2.441 246 I HA 0.002 4.170 4.170 -0.004 0.000 0.287 246 I C -1.204 175.025 176.117 0.187 0.000 1.049 246 I CA -1.659 59.798 61.300 0.262 0.000 1.381 246 I CB 0.890 38.960 38.000 0.118 0.000 1.409 246 I HN 0.227 nan 8.210 nan 0.000 0.523 247 P HA -0.288 nan 4.420 nan 0.000 0.225 247 P C 0.869 178.040 177.300 -0.215 0.000 1.154 247 P CA 1.702 64.828 63.100 0.043 0.000 0.933 247 P CB -0.040 31.738 31.700 0.131 0.000 0.790 248 D N -2.182 117.798 120.400 -0.700 0.000 2.371 248 D HA 0.015 4.653 4.640 -0.004 0.000 0.221 248 D C 1.374 177.663 176.300 -0.018 0.000 0.986 248 D CA 1.047 54.712 54.000 -0.559 0.000 0.899 248 D CB -1.145 39.201 40.800 -0.757 0.000 0.902 248 D HN 0.321 nan 8.370 nan 0.000 0.530 249 G N 0.232 109.032 108.800 -0.000 0.000 2.148 249 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.254 249 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.254 249 G C 1.140 176.044 174.900 0.006 0.000 0.981 249 G CA 1.087 46.178 45.100 -0.015 0.000 0.670 249 G HN 0.695 nan 8.290 nan 0.000 0.528 250 S N -1.086 114.626 115.700 0.020 0.000 2.399 250 S HA 0.551 5.019 4.470 -0.004 0.000 0.231 250 S C 1.233 175.893 174.600 0.100 0.000 1.022 250 S CA 1.853 60.074 58.200 0.035 0.000 0.983 250 S CB 0.111 63.314 63.200 0.004 0.000 0.803 250 S HN 2.307 nan 8.310 nan 0.000 0.480 254 Y N -1.382 118.861 120.300 -0.095 0.000 2.764 254 Y HA 0.833 5.380 4.550 -0.004 0.000 0.331 254 Y C -1.309 174.681 175.900 0.150 0.000 1.280 254 Y CA -1.547 56.580 58.100 0.045 0.000 1.065 254 Y CB 0.802 39.242 38.460 -0.035 0.000 1.319 254 Y HN 0.734 nan 8.280 nan 0.000 0.453 255 V N 2.175 122.270 119.914 0.301 0.000 2.540 255 V HA 0.725 4.842 4.120 -0.004 0.000 0.302 255 V C -0.622 175.619 176.094 0.244 0.000 1.035 255 V CA -0.276 62.155 62.300 0.218 0.000 0.873 255 V CB 1.514 33.514 31.823 0.295 0.000 0.992 255 V HN 0.997 nan 8.190 nan 0.000 0.428 256 S N 3.833 119.636 115.700 0.173 0.000 2.566 256 S HA 0.821 5.288 4.470 -0.004 0.000 0.298 256 S C -1.334 173.216 174.600 -0.084 0.000 1.083 256 S CA -0.732 57.472 58.200 0.007 0.000 0.978 256 S CB 2.050 65.166 63.200 -0.139 0.000 1.073 256 S HN 0.738 nan 8.310 nan 0.000 0.491 257 Y N 1.441 121.526 120.300 -0.358 0.000 2.386 257 Y HA 0.651 5.199 4.550 -0.004 0.000 0.334 257 Y C -2.039 173.617 175.900 -0.406 0.000 1.002 257 Y CA -1.406 56.537 58.100 -0.262 0.000 1.068 257 Y CB 1.136 39.552 38.460 -0.073 0.000 1.203 257 Y HN 0.724 nan 8.280 nan 0.000 0.443 258 F N 5.213 124.885 119.950 -0.465 0.000 2.415 258 F HA 0.382 4.907 4.527 -0.004 0.000 0.348 258 F C -0.027 175.525 175.800 -0.412 0.000 1.119 258 F CA -1.107 56.708 58.000 -0.308 0.000 1.069 258 F CB 1.267 40.128 39.000 -0.231 0.000 1.124 258 F HN 0.380 nan 8.300 nan 0.000 0.472 259 K N 1.386 121.819 120.400 0.054 0.000 2.395 259 K HA 0.463 4.781 4.320 -0.004 0.000 0.283 259 K C 0.748 177.373 176.600 0.041 0.000 1.068 259 K CA 0.380 56.737 56.287 0.116 0.000 1.039 259 K CB 0.077 32.648 32.500 0.119 0.000 0.924 259 K HN 0.970 nan 8.250 nan 0.000 0.468 260 G N 2.081 110.896 108.800 0.026 0.000 2.134 260 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.209 260 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.209 260 G C 0.411 175.285 174.900 -0.045 0.000 0.993 260 G CA 0.310 45.412 45.100 0.004 0.000 0.669 260 G HN 0.708 nan 8.290 nan 0.000 0.519 261 Q N -0.547 119.186 119.800 -0.113 0.000 2.185 261 Q HA 0.252 4.590 4.340 -0.004 0.000 0.234 261 Q C 1.456 177.390 176.000 -0.111 0.000 0.819 261 Q CA 1.096 56.827 55.803 -0.120 0.000 0.961 261 Q CB 0.491 29.159 28.738 -0.118 0.000 1.140 261 Q HN 0.659 nan 8.270 nan 0.000 0.492 262 T N 1.080 115.571 114.554 -0.104 0.000 3.866 262 T HA -0.222 4.125 4.350 -0.004 0.000 0.344 262 T C -1.234 173.510 174.700 0.073 0.000 0.760 262 T CA 1.734 63.874 62.100 0.067 0.000 1.852 262 T CB -0.987 67.927 68.868 0.076 0.000 1.891 262 T HN 0.509 nan 8.240 nan 0.000 0.783 263 D N -0.184 120.195 120.400 -0.036 0.000 2.936 263 D HA 0.489 5.127 4.640 -0.004 0.000 0.238 263 D C -0.404 175.936 176.300 0.068 0.000 1.248 263 D CA -0.617 53.408 54.000 0.041 0.000 0.903 263 D CB 1.154 41.963 40.800 0.014 0.000 1.544 263 D HN 0.262 nan 8.370 nan 0.000 0.543 264 R N 0.812 121.405 120.500 0.155 0.000 2.297 264 R HA 0.703 5.041 4.340 -0.004 0.000 0.308 264 R C -0.539 175.824 176.300 0.104 0.000 1.029 264 R CA -0.913 55.296 56.100 0.181 0.000 0.929 264 R CB 1.266 31.690 30.300 0.206 0.000 1.046 264 R HN 0.257 nan 8.270 nan 0.000 0.461 265 V N 0.664 120.649 119.914 0.118 0.000 2.656 265 V HA 0.561 4.679 4.120 -0.004 0.000 0.307 265 V C 0.103 176.186 176.094 -0.018 0.000 1.051 265 V CA -1.121 61.195 62.300 0.027 0.000 0.893 265 V CB 1.616 33.440 31.823 0.002 0.000 0.999 265 V HN 0.609 nan 8.190 nan 0.000 0.426 266 I N 4.011 124.512 120.570 -0.116 0.000 2.575 266 I HA 0.399 4.566 4.170 -0.004 0.000 0.285 266 I C -0.678 175.220 176.117 -0.365 0.000 1.085 266 I CA 0.079 61.294 61.300 -0.142 0.000 1.403 266 I CB 0.639 38.594 38.000 -0.076 0.000 1.409 266 I HN 0.632 nan 8.210 nan 0.000 0.557 267 Y N 4.005 124.009 120.300 -0.492 0.000 2.512 267 Y HA 0.445 4.993 4.550 -0.004 0.000 0.348 267 Y C -0.366 175.228 175.900 -0.510 0.000 0.990 267 Y CA -0.881 56.864 58.100 -0.593 0.000 1.033 267 Y CB 2.052 39.885 38.460 -1.044 0.000 1.259 267 Y HN 0.361 nan 8.280 nan 0.000 0.461 268 K N 2.056 122.417 120.400 -0.065 0.000 2.323 268 K HA 0.816 5.134 4.320 -0.004 0.000 0.259 268 K C -1.260 175.398 176.600 0.097 0.000 0.947 268 K CA -0.803 55.477 56.287 -0.012 0.000 0.819 268 K CB 1.766 34.256 32.500 -0.018 0.000 1.109 268 K HN 0.665 nan 8.250 nan 0.000 0.429 269 A N 3.072 125.968 122.820 0.127 0.000 2.318 269 A HA 0.273 4.590 4.320 -0.004 0.000 0.324 269 A C -0.475 177.171 177.584 0.103 0.000 1.170 269 A CA -0.762 51.351 52.037 0.127 0.000 0.810 269 A CB 0.627 19.698 19.000 0.119 0.000 1.198 269 A HN 0.727 nan 8.150 nan 0.000 0.484 270 N N 4.046 122.801 118.700 0.091 0.000 2.431 270 N HA 0.107 4.845 4.740 -0.004 0.000 0.265 270 N C -1.487 174.096 175.510 0.122 0.000 1.184 270 N CA -1.591 51.519 53.050 0.099 0.000 0.943 270 N CB 1.300 39.827 38.487 0.067 0.000 1.080 270 N HN 0.364 nan 8.380 nan 0.000 0.477 271 P HA -0.124 nan 4.420 nan 0.000 0.219 271 P C 0.483 177.859 177.300 0.127 0.000 1.146 271 P CA 1.248 64.490 63.100 0.236 0.000 0.808 271 P CB 0.694 32.566 31.700 0.286 0.000 0.779 272 E N -0.489 119.761 120.200 0.083 0.000 2.065 272 E HA -0.003 4.345 4.350 -0.004 0.000 0.191 272 E C 2.125 178.751 176.600 0.043 0.000 0.960 272 E CA 1.224 57.656 56.400 0.054 0.000 0.824 272 E CB -1.150 28.573 29.700 0.039 0.000 0.793 272 E HN 0.169 nan 8.360 nan 0.000 0.459 273 T N 1.446 116.024 114.554 0.041 0.000 2.962 273 T HA -0.053 4.295 4.350 -0.004 0.000 0.270 273 T C 0.706 175.421 174.700 0.024 0.000 1.088 273 T CA 0.295 62.412 62.100 0.030 0.000 1.127 273 T CB -0.029 68.856 68.868 0.029 0.000 0.883 273 T HN 0.028 nan 8.240 nan 0.000 0.493 274 L N 1.058 122.299 121.223 0.030 0.000 3.843 274 L HA -0.191 4.147 4.340 -0.004 0.000 0.411 274 L C 0.352 177.224 176.870 0.003 0.000 1.205 274 L CA 0.753 55.598 54.840 0.009 0.000 0.945 274 L CB -1.847 40.205 42.059 -0.011 0.000 1.929 274 L HN 0.567 nan 8.230 nan 0.000 0.934 275 E N -1.469 118.745 120.200 0.023 0.000 2.145 275 E HA 0.632 4.980 4.350 -0.004 0.000 0.270 275 E C -0.021 176.611 176.600 0.054 0.000 0.906 275 E CA -0.976 55.441 56.400 0.028 0.000 0.761 275 E CB 0.973 30.691 29.700 0.029 0.000 1.116 275 E HN 0.290 nan 8.360 nan 0.000 0.408 276 N N 2.328 121.066 118.700 0.065 0.000 2.493 276 N HA 0.306 5.044 4.740 -0.004 0.000 0.275 276 N C -1.032 174.581 175.510 0.173 0.000 1.186 276 N CA -0.615 52.514 53.050 0.131 0.000 0.978 276 N CB 0.921 39.483 38.487 0.124 0.000 1.184 276 N HN 0.702 nan 8.380 nan 0.000 0.487 277 E N -1.489 118.866 120.200 0.259 0.000 2.347 277 E HA 0.188 4.535 4.350 -0.004 0.000 0.285 277 E C -1.395 175.266 176.600 0.101 0.000 0.925 277 E CA -0.857 55.666 56.400 0.205 0.000 0.779 277 E CB 1.261 31.008 29.700 0.078 0.000 1.233 277 E HN 0.491 nan 8.360 nan 0.000 0.414 278 E N 2.128 122.240 120.200 -0.147 0.000 2.413 278 E HA 0.201 4.549 4.350 -0.004 0.000 0.263 278 E C -0.937 175.442 176.600 -0.369 0.000 1.015 278 E CA -0.379 55.572 56.400 -0.748 0.000 0.916 278 E CB 1.423 30.750 29.700 -0.621 0.000 0.947 278 E HN 0.370 nan 8.360 nan 0.000 0.440 284 P HA 0.154 nan 4.420 nan 0.000 0.257 284 P C -0.506 176.715 177.300 -0.130 0.000 1.359 284 P CA 0.295 63.316 63.100 -0.131 0.000 1.239 284 P CB -0.537 31.121 31.700 -0.071 0.000 1.549 285 C N 1.450 120.672 119.300 -0.130 0.000 2.712 285 C HA 0.348 4.805 4.460 -0.004 0.000 0.308 285 C C 2.015 176.910 174.990 -0.157 0.000 1.201 285 C CA -0.162 58.799 59.018 -0.095 0.000 1.554 285 C CB 1.875 29.559 27.740 -0.093 0.000 2.117 285 C HN 0.427 nan 8.230 nan 0.000 0.480 286 S N 0.122 115.721 115.700 -0.169 0.000 2.317 286 S HA -0.001 4.466 4.470 -0.004 0.000 0.212 286 S C 0.290 174.504 174.600 -0.643 0.000 1.030 286 S CA 1.122 59.098 58.200 -0.372 0.000 0.970 286 S CB -0.239 62.718 63.200 -0.404 0.000 0.928 286 S HN 0.848 nan 8.310 nan 0.000 0.451 287 H N -0.634 118.238 119.070 -0.330 0.000 2.544 287 H HA 0.759 5.312 4.556 -0.004 0.000 0.342 287 H C -0.361 174.695 175.328 -0.452 0.000 1.185 287 H CA -0.725 55.032 56.048 -0.486 0.000 1.264 287 H CB 0.850 30.271 29.762 -0.568 0.000 1.607 287 H HN 0.140 nan 8.280 nan 0.000 0.550 291 N N -1.111 117.730 118.700 0.235 0.000 2.328 291 N HA 0.370 5.108 4.740 -0.004 0.000 0.277 291 N C 0.682 176.319 175.510 0.212 0.000 1.286 291 N CA -0.278 52.801 53.050 0.050 0.000 0.949 291 N CB 0.189 38.545 38.487 -0.219 0.000 1.136 291 N HN 0.498 nan 8.380 nan 0.000 0.550 292 F N 0.702 120.701 119.950 0.082 0.000 2.128 292 F HA -0.080 4.445 4.527 -0.004 0.000 0.295 292 F C 1.768 177.646 175.800 0.129 0.000 1.100 292 F CA 1.552 59.635 58.000 0.137 0.000 1.260 292 F CB -0.205 38.859 39.000 0.108 0.000 1.009 292 F HN 0.572 nan 8.300 nan 0.000 0.476 293 D N -1.272 119.179 120.400 0.085 0.000 2.350 293 D HA 0.160 4.797 4.640 -0.004 0.000 0.213 293 D C 1.746 178.047 176.300 0.001 0.000 1.031 293 D CA 0.829 54.827 54.000 -0.003 0.000 0.861 293 D CB -0.431 40.424 40.800 0.091 0.000 0.926 293 D HN 0.408 nan 8.370 nan 0.000 0.520 294 G N 0.404 109.226 108.800 0.037 0.000 2.143 294 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.249 294 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.249 294 G C 1.107 176.022 174.900 0.025 0.000 0.981 294 G CA 0.799 45.938 45.100 0.064 0.000 0.665 294 G HN 0.598 nan 8.290 nan 0.000 0.528 295 S N -1.201 114.489 115.700 -0.018 0.000 2.461 295 S HA 0.513 4.981 4.470 -0.004 0.000 0.228 295 S C 1.113 175.645 174.600 -0.113 0.000 1.005 295 S CA 0.866 59.032 58.200 -0.056 0.000 0.942 295 S CB 0.394 63.557 63.200 -0.061 0.000 0.776 295 S HN 0.598 nan 8.310 nan 0.000 0.514 299 G N 2.157 110.984 108.800 0.044 0.000 2.574 299 G HA2 0.621 4.579 3.960 -0.004 0.000 0.299 299 G HA3 0.621 4.579 3.960 -0.004 0.000 0.299 299 G C -1.698 173.270 174.900 0.113 0.000 1.298 299 G CA -0.458 44.669 45.100 0.046 0.000 0.952 299 G HN 0.609 nan 8.290 nan 0.000 0.477 300 D N 0.590 121.049 120.400 0.098 0.000 2.428 300 D HA 0.404 5.042 4.640 -0.004 0.000 0.221 300 D C 0.905 177.397 176.300 0.320 0.000 1.123 300 D CA 0.093 54.212 54.000 0.199 0.000 0.869 300 D CB 0.990 41.954 40.800 0.273 0.000 1.032 300 D HN 0.501 nan 8.370 nan 0.000 0.506 301 G N 1.593 110.687 108.800 0.489 0.000 2.380 301 G HA2 0.366 4.323 3.960 -0.004 0.000 0.242 301 G HA3 0.366 4.323 3.960 -0.004 0.000 0.242 301 G C 0.609 175.791 174.900 0.470 0.000 1.298 301 G CA -0.106 45.276 45.100 0.470 0.000 0.878 301 G HN 0.637 nan 8.290 nan 0.000 0.542 302 C N 0.800 120.210 119.300 0.183 0.000 3.276 302 C HA 0.804 5.262 4.460 -0.004 0.000 0.361 302 C C -0.492 174.442 174.990 -0.094 0.000 3.667 302 C CA -0.850 58.148 59.018 -0.033 0.000 1.341 302 C CB 1.086 28.507 27.740 -0.531 0.000 4.126 302 C HN 0.584 nan 8.230 nan 0.000 0.474 303 D N 0.749 120.995 120.400 -0.256 0.000 2.588 303 D HA 0.612 5.250 4.640 -0.004 0.000 0.268 303 D C 0.411 176.605 176.300 -0.178 0.000 1.176 303 D CA 0.064 53.964 54.000 -0.165 0.000 1.080 303 D CB 0.763 41.463 40.800 -0.166 0.000 1.186 303 D HN 1.013 nan 8.370 nan 0.000 0.619 316 I N 0.364 120.935 120.570 0.001 0.000 2.336 316 I HA 0.261 4.428 4.170 -0.004 0.000 0.111 316 I C 0.022 176.146 176.117 0.011 0.000 1.419 316 I CA 0.584 61.888 61.300 0.006 0.000 1.013 316 I CB -0.215 37.786 38.000 0.001 0.000 1.528 316 I HN 0.159 nan 8.210 nan 0.000 0.849 317 E N -0.063 120.147 120.200 0.015 0.000 2.537 317 E HA 0.320 4.668 4.350 -0.004 0.000 0.301 317 E C -1.684 174.935 176.600 0.032 0.000 0.990 317 E CA -0.424 55.991 56.400 0.025 0.000 0.828 317 E CB 0.805 30.527 29.700 0.036 0.000 1.243 317 E HN 0.582 nan 8.360 nan 0.000 0.414 318 N N 2.818 121.536 118.700 0.030 0.000 2.483 318 N HA 0.105 4.843 4.740 -0.004 0.000 0.264 318 N C -0.963 174.587 175.510 0.066 0.000 1.197 318 N CA -0.127 52.947 53.050 0.040 0.000 0.927 318 N CB 0.517 39.034 38.487 0.050 0.000 1.065 318 N HN 0.350 nan 8.380 nan 0.000 0.461 319 D N 2.995 123.454 120.400 0.099 0.000 2.339 319 D HA 0.112 4.750 4.640 -0.004 0.000 0.241 319 D C -1.939 174.418 176.300 0.095 0.000 1.183 319 D CA -2.181 51.916 54.000 0.161 0.000 0.859 319 D CB 1.014 41.959 40.800 0.241 0.000 1.067 319 D HN 0.361 nan 8.370 nan 0.000 0.484 320 P HA 0.179 nan 4.420 nan 0.000 0.259 320 P C -0.556 176.145 177.300 -0.999 0.000 1.530 320 P CA -0.341 62.407 63.100 -0.587 0.000 1.022 320 P CB -0.316 31.031 31.700 -0.588 0.000 1.514 321 F N 0.056 119.805 119.950 -0.334 0.000 2.432 321 F HA 0.376 4.902 4.527 -0.003 0.000 0.329 321 F C 1.034 176.712 175.800 -0.204 0.000 1.076 321 F CA -1.041 56.736 58.000 -0.371 0.000 1.018 321 F CB 1.264 39.987 39.000 -0.461 0.000 1.201 321 F HN -0.302 nan 8.300 nan 0.000 0.489 322 L N 2.509 123.694 121.223 -0.062 0.000 2.307 322 L HA 0.386 4.724 4.340 -0.004 0.000 0.282 322 L C -1.154 175.637 176.870 -0.132 0.000 1.051 322 L CA -0.670 54.153 54.840 -0.027 0.000 0.804 322 L CB 1.051 42.988 42.059 -0.202 0.000 1.197 322 L HN 0.548 nan 8.230 nan 0.000 0.431 323 Y N 1.738 122.047 120.300 0.015 0.000 2.409 323 Y HA 0.451 4.999 4.550 -0.004 0.000 0.339 323 Y C -0.113 175.802 175.900 0.025 0.000 1.033 323 Y CA -0.804 57.309 58.100 0.022 0.000 1.094 323 Y CB 2.126 40.603 38.460 0.027 0.000 1.210 323 Y HN 0.091 nan 8.280 nan 0.000 0.456 324 V N 5.467 125.498 119.914 0.195 0.000 2.266 324 V HA 0.241 4.359 4.120 -0.004 0.000 0.271 324 V C -0.656 175.548 176.094 0.182 0.000 1.032 324 V CA -0.666 61.757 62.300 0.205 0.000 0.806 324 V CB 0.242 32.194 31.823 0.216 0.000 1.052 324 V HN 0.496 nan 8.190 nan 0.000 0.449 325 L N 3.779 125.105 121.223 0.172 0.000 2.397 325 L HA 0.390 4.728 4.340 -0.004 0.000 0.271 325 L C 0.737 177.626 176.870 0.031 0.000 1.148 325 L CA 0.445 55.347 54.840 0.104 0.000 0.825 325 L CB 0.282 42.397 42.059 0.093 0.000 1.117 325 L HN 0.469 nan 8.230 nan 0.000 0.456 326 N N 0.764 119.458 118.700 -0.010 0.000 2.621 326 N HA 0.132 4.869 4.740 -0.004 0.000 0.237 326 N C 0.630 176.115 175.510 -0.041 0.000 0.997 326 N CA -0.006 52.992 53.050 -0.087 0.000 0.918 326 N CB 1.089 39.531 38.487 -0.075 0.000 1.122 326 N HN 0.647 nan 8.380 nan 0.000 0.510 327 T N 2.452 116.981 114.554 -0.041 0.000 2.597 327 T HA -0.184 4.163 4.350 -0.004 0.000 0.267 327 T C 1.712 176.397 174.700 -0.025 0.000 1.053 327 T CA 1.256 63.341 62.100 -0.024 0.000 1.165 327 T CB 0.079 68.936 68.868 -0.017 0.000 0.863 327 T HN 0.408 nan 8.240 nan 0.000 0.427 328 K N 1.240 121.624 120.400 -0.026 0.000 1.978 328 K HA 0.036 4.354 4.320 -0.004 0.000 0.214 328 K C 2.469 179.066 176.600 -0.005 0.000 1.049 328 K CA 1.725 58.004 56.287 -0.013 0.000 0.939 328 K CB -0.928 31.569 32.500 -0.006 0.000 0.721 328 K HN 0.341 nan 8.250 nan 0.000 0.441 329 A N 1.143 123.966 122.820 0.006 0.000 2.225 329 A HA -0.090 4.227 4.320 -0.004 0.000 0.215 329 A C 0.078 177.667 177.584 0.010 0.000 1.164 329 A CA 0.914 52.962 52.037 0.020 0.000 0.710 329 A CB -0.432 18.598 19.000 0.050 0.000 0.780 329 A HN 0.486 nan 8.150 nan 0.000 0.473 330 K N 0.152 120.550 120.400 -0.003 0.000 3.689 330 K HA -0.148 4.170 4.320 -0.004 0.000 0.276 330 K C -0.485 176.116 176.600 0.003 0.000 0.932 330 K CA 0.697 56.978 56.287 -0.010 0.000 0.758 330 K CB -2.186 30.301 32.500 -0.022 0.000 1.500 330 K HN 0.832 nan 8.250 nan 0.000 0.448 331 S N -1.252 114.458 115.700 0.018 0.000 2.603 331 S HA 0.722 5.190 4.470 -0.004 0.000 0.274 331 S C -0.507 174.128 174.600 0.059 0.000 1.168 331 S CA -0.607 57.614 58.200 0.036 0.000 0.963 331 S CB 2.289 65.519 63.200 0.049 0.000 1.078 331 S HN 0.475 nan 8.310 nan 0.000 0.477 332 A N 2.125 124.987 122.820 0.070 0.000 2.303 332 A HA 0.831 5.149 4.320 -0.004 0.000 0.317 332 A C -0.154 177.529 177.584 0.166 0.000 1.149 332 A CA -0.636 51.477 52.037 0.128 0.000 0.822 332 A CB 1.218 20.279 19.000 0.102 0.000 1.131 332 A HN 0.918 nan 8.150 nan 0.000 0.493 333 Q N 0.785 120.705 119.800 0.200 0.000 2.340 333 Q HA 0.334 4.671 4.340 -0.004 0.000 0.276 333 Q C -1.353 174.638 176.000 -0.015 0.000 1.048 333 Q CA -0.660 55.204 55.803 0.102 0.000 0.832 333 Q CB 1.584 30.379 28.738 0.094 0.000 1.373 333 Q HN 0.713 nan 8.270 nan 0.000 0.409 334 K N 3.756 124.025 120.400 -0.218 0.000 2.383 334 K HA 0.100 4.418 4.320 -0.004 0.000 0.286 334 K C 0.478 176.951 176.600 -0.212 0.000 1.051 334 K CA -0.019 55.993 56.287 -0.458 0.000 0.974 334 K CB 0.830 32.919 32.500 -0.685 0.000 0.968 334 K HN 0.598 nan 8.250 nan 0.000 0.475 335 L N 2.584 123.718 121.223 -0.149 0.000 2.056 335 L HA -0.025 4.312 4.340 -0.004 0.000 0.202 335 L C 1.029 177.878 176.870 -0.034 0.000 1.086 335 L CA 1.325 56.137 54.840 -0.048 0.000 0.758 335 L CB 0.235 42.278 42.059 -0.025 0.000 0.912 335 L HN 0.924 nan 8.230 nan 0.000 0.446 336 C N -2.596 116.684 119.300 -0.033 0.000 3.236 336 C HA 0.492 4.950 4.460 -0.004 0.000 0.376 336 C C -0.459 174.516 174.990 -0.024 0.000 2.349 336 C CA -1.179 57.834 59.018 -0.009 0.000 1.235 336 C CB 1.452 29.161 27.740 -0.051 0.000 2.754 336 C HN 0.289 nan 8.230 nan 0.000 0.443 337 K N -0.157 120.126 120.400 -0.195 0.000 2.324 337 K HA 0.546 4.863 4.320 -0.004 0.000 0.253 337 K C 0.306 176.608 176.600 -0.497 0.000 0.932 337 K CA -0.269 55.706 56.287 -0.521 0.000 0.799 337 K CB 0.995 33.077 32.500 -0.697 0.000 1.154 337 K HN 0.984 nan 8.250 nan 0.000 0.425 338 H N 0.385 119.151 119.070 -0.505 0.000 2.553 338 H HA 0.286 4.840 4.556 -0.004 0.000 0.276 338 H C -0.215 174.902 175.328 -0.352 0.000 0.979 338 H CA 0.112 55.897 56.048 -0.438 0.000 1.268 338 H CB 0.262 29.692 29.762 -0.553 0.000 1.450 338 H HN 0.501 nan 8.280 nan 0.000 0.527 339 S N 0.767 116.109 115.700 -0.597 0.000 3.292 339 S HA -0.222 4.246 4.470 -0.004 0.000 0.360 339 S C 0.169 174.776 174.600 0.012 0.000 0.930 339 S CA 1.016 59.018 58.200 -0.330 0.000 1.317 339 S CB -1.743 61.202 63.200 -0.426 0.000 0.920 339 S HN 0.871 nan 8.310 nan 0.000 0.540 340 T N 1.479 116.125 114.554 0.153 0.000 2.902 340 T HA 0.543 4.891 4.350 -0.004 0.000 0.283 340 T C 0.283 174.900 174.700 -0.139 0.000 1.009 340 T CA -0.093 61.971 62.100 -0.059 0.000 1.051 340 T CB 0.895 69.526 68.868 -0.396 0.000 0.999 340 T HN 0.549 nan 8.240 nan 0.000 0.474 341 S N 4.187 119.851 115.700 -0.060 0.000 2.473 341 S HA 0.189 4.656 4.470 -0.004 0.000 0.312 341 S C 0.191 174.828 174.600 0.061 0.000 1.087 341 S CA -0.908 57.329 58.200 0.062 0.000 1.077 341 S CB -0.323 62.920 63.200 0.073 0.000 1.065 341 S HN 0.827 nan 8.310 nan 0.000 0.510 342 W N 2.141 123.490 121.300 0.082 0.000 3.257 342 W HA 0.104 4.763 4.660 -0.003 0.000 0.288 342 W C -0.075 176.501 176.519 0.096 0.000 1.324 342 W CA -0.549 56.854 57.345 0.096 0.000 1.491 342 W CB -1.289 28.210 29.460 0.066 0.000 1.009 342 W HN 0.509 nan 8.180 nan 0.000 0.727 343 D N -0.046 120.482 120.400 0.213 0.000 2.361 343 D HA 0.148 4.785 4.640 -0.004 0.000 0.239 343 D C 0.203 176.583 176.300 0.132 0.000 1.200 343 D CA -0.110 53.980 54.000 0.151 0.000 0.915 343 D CB 1.128 41.986 40.800 0.097 0.000 1.170 343 D HN -0.094 nan 8.370 nan 0.000 0.444 344 V N -0.319 119.657 119.914 0.104 0.000 2.328 344 V HA 0.329 4.447 4.120 -0.004 0.000 0.278 344 V C -0.299 175.830 176.094 0.057 0.000 1.021 344 V CA -0.909 61.440 62.300 0.082 0.000 0.838 344 V CB 0.917 32.788 31.823 0.080 0.000 0.999 344 V HN 0.233 nan 8.190 nan 0.000 0.447 345 L N 4.540 125.790 121.223 0.045 0.000 2.278 345 L HA 0.398 4.735 4.340 -0.004 0.000 0.287 345 L C 0.449 177.340 176.870 0.035 0.000 1.072 345 L CA 0.544 55.405 54.840 0.034 0.000 0.819 345 L CB 0.150 42.222 42.059 0.022 0.000 1.176 345 L HN 0.960 nan 8.230 nan 0.000 0.435 346 D N 3.501 123.922 120.400 0.035 0.000 2.686 346 D HA -0.175 4.463 4.640 -0.004 0.000 0.235 346 D C 1.278 177.605 176.300 0.045 0.000 1.160 346 D CA 1.125 55.148 54.000 0.038 0.000 0.645 346 D CB -0.969 39.852 40.800 0.035 0.000 1.039 346 D HN 1.033 nan 8.370 nan 0.000 0.423 347 G N -0.379 108.450 108.800 0.047 0.000 2.245 347 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.264 347 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.264 347 G C 0.078 175.006 174.900 0.047 0.000 0.985 347 G CA 0.238 45.369 45.100 0.052 0.000 0.625 347 G HN 0.611 nan 8.290 nan 0.000 0.536 348 D N 0.166 120.590 120.400 0.040 0.000 2.325 348 D HA 0.367 5.005 4.640 -0.004 0.000 0.251 348 D C 1.361 177.660 176.300 -0.002 0.000 1.196 348 D CA -0.435 53.577 54.000 0.019 0.000 0.866 348 D CB 0.633 41.460 40.800 0.045 0.000 1.101 348 D HN 0.394 nan 8.370 nan 0.000 0.476 349 R N 2.776 123.253 120.500 -0.038 0.000 2.254 349 R HA 0.030 4.368 4.340 -0.004 0.000 0.195 349 R C 1.170 177.338 176.300 -0.221 0.000 0.957 349 R CA 0.327 56.408 56.100 -0.031 0.000 1.024 349 R CB 0.362 30.680 30.300 0.030 0.000 0.952 349 R HN 0.406 nan 8.270 nan 0.000 0.484 350 Q N 0.557 120.156 119.800 -0.335 0.000 2.302 350 Q HA -0.010 4.328 4.340 -0.004 0.000 0.202 350 Q C 2.117 178.068 176.000 -0.082 0.000 0.936 350 Q CA 0.823 56.334 55.803 -0.486 0.000 0.886 350 Q CB 0.163 28.561 28.738 -0.567 0.000 0.986 350 Q HN 0.476 nan 8.270 nan 0.000 0.487 351 I N -0.855 119.759 120.570 0.074 0.000 2.315 351 I HA -0.224 3.943 4.170 -0.004 0.000 0.251 351 I C 2.139 178.259 176.117 0.004 0.000 1.125 351 I CA 1.718 63.025 61.300 0.011 0.000 1.392 351 I CB -0.900 37.045 38.000 -0.092 0.000 1.065 351 I HN 0.004 nan 8.210 nan 0.000 0.424 352 T N 0.069 114.621 114.554 -0.004 0.000 3.088 352 T HA -0.013 4.335 4.350 -0.004 0.000 0.259 352 T C 0.787 175.426 174.700 -0.100 0.000 1.122 352 T CA 0.188 62.277 62.100 -0.020 0.000 1.095 352 T CB -0.661 68.226 68.868 0.032 0.000 0.930 352 T HN 0.462 nan 8.240 nan 0.000 0.508 353 H N 1.345 120.242 119.070 -0.289 0.000 2.764 353 H HA 0.114 4.668 4.556 -0.004 0.000 0.341 353 H C -1.640 173.299 175.328 -0.649 0.000 1.072 353 H CA -2.107 53.594 56.048 -0.578 0.000 1.444 353 H CB 1.563 30.872 29.762 -0.756 0.000 1.458 353 H HN 0.155 nan 8.280 nan 0.000 0.572 354 P HA -0.150 nan 4.420 nan 0.000 0.216 354 P C -0.494 176.775 177.300 -0.052 0.000 1.153 354 P CA 1.168 64.110 63.100 -0.264 0.000 0.848 354 P CB 0.184 31.567 31.700 -0.528 0.000 0.787 355 H N -2.346 116.609 119.070 -0.191 0.000 2.592 355 H HA -0.098 4.456 4.556 -0.003 0.000 0.323 355 H C -1.823 173.505 175.328 0.000 0.000 1.117 355 H CA -0.718 55.237 56.048 -0.154 0.000 1.120 355 H CB -1.558 28.347 29.762 0.238 0.000 1.561 355 H HN 0.361 nan 8.280 nan 0.000 0.409 356 P HA 0.039 nan 4.420 nan 0.000 0.265 356 P C -0.025 177.300 177.300 0.041 0.000 1.193 356 P CA 0.496 63.617 63.100 0.035 0.000 0.765 356 P CB 1.789 33.422 31.700 -0.111 0.000 0.823 357 S N 2.569 118.321 115.700 0.087 0.000 2.541 357 S HA 0.592 5.060 4.470 -0.004 0.000 0.271 357 S C -1.024 173.613 174.600 0.062 0.000 1.133 357 S CA -0.714 57.575 58.200 0.148 0.000 0.876 357 S CB 0.491 63.888 63.200 0.327 0.000 1.105 357 S HN 0.142 nan 8.310 nan 0.000 0.470 358 F N 1.938 122.001 119.950 0.188 0.000 2.410 358 F HA 0.378 4.903 4.527 -0.003 0.000 0.334 358 F C 1.568 177.388 175.800 0.033 0.000 1.134 358 F CA 0.168 58.239 58.000 0.118 0.000 1.227 358 F CB 1.205 40.274 39.000 0.114 0.000 1.194 358 F HN 0.565 nan 8.300 nan 0.000 0.571 359 T N 3.345 117.966 114.554 0.112 0.000 2.868 359 T HA 0.150 4.497 4.350 -0.004 0.000 0.292 359 T C -1.303 173.314 174.700 -0.140 0.000 1.028 359 T CA -1.849 60.060 62.100 -0.319 0.000 1.059 359 T CB 0.993 69.657 68.868 -0.339 0.000 0.991 359 T HN 0.376 nan 8.240 nan 0.000 0.531 360 P HA -0.122 nan 4.420 nan 0.000 0.221 360 P C 0.301 177.585 177.300 -0.027 0.000 1.141 360 P CA 1.385 64.457 63.100 -0.048 0.000 0.794 360 P CB -0.288 31.395 31.700 -0.029 0.000 0.764 361 N N -2.644 116.033 118.700 -0.038 0.000 2.194 361 N HA 0.061 4.798 4.740 -0.004 0.000 0.231 361 N C -0.389 175.127 175.510 0.010 0.000 1.247 361 N CA -0.308 52.733 53.050 -0.014 0.000 0.884 361 N CB 0.099 38.577 38.487 -0.016 0.000 1.146 361 N HN -0.352 nan 8.380 nan 0.000 0.516 362 D N 0.360 120.783 120.400 0.040 0.000 3.076 362 D HA -0.176 4.462 4.640 -0.004 0.000 0.218 362 D C -0.052 176.331 176.300 0.138 0.000 1.156 362 D CA 1.643 55.700 54.000 0.094 0.000 0.921 362 D CB -1.502 39.272 40.800 -0.043 0.000 1.113 362 D HN 0.802 nan 8.370 nan 0.000 0.418 363 D N -0.350 120.102 120.400 0.087 0.000 2.349 363 D HA 0.272 4.910 4.640 -0.004 0.000 0.215 363 D C 1.131 177.489 176.300 0.096 0.000 1.016 363 D CA 0.899 54.948 54.000 0.083 0.000 0.870 363 D CB 0.220 41.044 40.800 0.040 0.000 0.917 363 D HN 0.457 nan 8.370 nan 0.000 0.524 364 G N -1.285 107.583 108.800 0.113 0.000 2.649 364 G HA2 0.529 4.487 3.960 -0.004 0.000 0.290 364 G HA3 0.529 4.487 3.960 -0.004 0.000 0.290 364 G C -1.909 173.064 174.900 0.122 0.000 1.426 364 G CA -0.747 44.414 45.100 0.102 0.000 0.794 364 G HN 0.017 nan 8.290 nan 0.000 0.483 365 V N 0.655 120.634 119.914 0.108 0.000 2.483 365 V HA 0.501 4.619 4.120 -0.004 0.000 0.297 365 V C -0.540 175.696 176.094 0.237 0.000 1.027 365 V CA -0.658 61.692 62.300 0.084 0.000 0.855 365 V CB 1.386 33.202 31.823 -0.012 0.000 0.995 365 V HN 0.777 nan 8.190 nan 0.000 0.424 366 L N 7.140 128.510 121.223 0.244 0.000 2.334 366 L HA 0.875 5.213 4.340 -0.004 0.000 0.277 366 L C -0.733 176.330 176.870 0.323 0.000 1.075 366 L CA 0.335 55.320 54.840 0.242 0.000 0.804 366 L CB 0.920 43.202 42.059 0.372 0.000 1.174 366 L HN 0.649 nan 8.230 nan 0.000 0.438 367 F N 0.447 120.470 119.950 0.122 0.000 2.770 367 F HA 0.664 5.189 4.527 -0.004 0.000 0.313 367 F C -1.023 174.859 175.800 0.136 0.000 1.154 367 F CA -0.845 57.214 58.000 0.098 0.000 0.923 367 F CB 0.743 39.763 39.000 0.032 0.000 1.301 367 F HN 0.353 nan 8.300 nan 0.000 0.449 368 T N 1.239 115.973 114.554 0.300 0.000 2.929 368 T HA 0.712 5.060 4.350 -0.004 0.000 0.284 368 T C -0.984 173.902 174.700 0.310 0.000 1.014 368 T CA -0.634 61.592 62.100 0.208 0.000 1.051 368 T CB 1.518 70.472 68.868 0.143 0.000 1.028 368 T HN 0.840 nan 8.240 nan 0.000 0.485 369 S N 0.333 116.225 115.700 0.319 0.000 2.552 369 S HA 0.420 4.888 4.470 -0.004 0.000 0.272 369 S C -1.557 173.190 174.600 0.244 0.000 1.150 369 S CA -0.749 57.628 58.200 0.296 0.000 0.849 369 S CB 1.314 64.785 63.200 0.452 0.000 1.113 369 S HN 0.834 nan 8.310 nan 0.000 0.458 370 D N 1.645 122.129 120.400 0.141 0.000 2.571 370 D HA 0.105 4.743 4.640 -0.004 0.000 0.239 370 D C 1.000 177.316 176.300 0.026 0.000 1.267 370 D CA -0.379 53.649 54.000 0.047 0.000 0.823 370 D CB -0.834 39.974 40.800 0.014 0.000 1.056 370 D HN 0.450 nan 8.370 nan 0.000 0.494 371 F N 1.081 121.037 119.950 0.009 0.000 2.269 371 F HA 0.141 4.667 4.527 -0.002 0.000 0.301 371 F C 1.259 177.043 175.800 -0.028 0.000 1.082 371 F CA 0.643 58.625 58.000 -0.030 0.000 1.360 371 F CB -0.313 38.642 39.000 -0.075 0.000 1.041 371 F HN -0.123 nan 8.300 nan 0.000 0.512 372 E N 0.427 120.101 120.200 -0.876 0.000 2.445 372 E HA 0.242 4.590 4.350 -0.004 0.000 0.189 372 E C 1.640 178.078 176.600 -0.270 0.000 1.069 372 E CA 0.415 56.442 56.400 -0.622 0.000 0.871 372 E CB -0.085 29.204 29.700 -0.685 0.000 0.991 372 E HN 0.748 nan 8.360 nan 0.000 0.481 373 G N 0.415 109.111 108.800 -0.172 0.000 2.561 373 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.203 373 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.203 373 G C 0.079 174.934 174.900 -0.076 0.000 1.101 373 G CA -0.068 44.974 45.100 -0.097 0.000 0.711 373 G HN 0.210 nan 8.290 nan 0.000 0.511 374 V N 3.293 123.150 119.914 -0.095 0.000 2.962 374 V HA 0.722 4.839 4.120 -0.004 0.000 0.313 374 V C -2.055 174.001 176.094 -0.062 0.000 1.099 374 V CA -1.754 60.502 62.300 -0.072 0.000 0.971 374 V CB 2.489 34.260 31.823 -0.087 0.000 1.028 374 V HN 0.240 nan 8.190 nan 0.000 0.430 375 P HA 0.274 nan 4.420 nan 0.000 0.264 375 P C -0.957 176.319 177.300 -0.040 0.000 1.193 375 P CA 0.351 63.449 63.100 -0.004 0.000 0.763 375 P CB 0.887 32.595 31.700 0.012 0.000 0.810 376 A N 4.118 126.923 122.820 -0.024 0.000 2.569 376 A HA 0.740 5.057 4.320 -0.004 0.000 0.290 376 A C -0.785 176.666 177.584 -0.222 0.000 1.136 376 A CA -0.888 51.041 52.037 -0.180 0.000 0.710 376 A CB 1.197 20.004 19.000 -0.322 0.000 1.303 376 A HN 0.436 nan 8.150 nan 0.000 0.413 377 I N 0.886 121.188 120.570 -0.447 0.000 2.354 377 I HA 0.485 4.652 4.170 -0.004 0.000 0.292 377 I C -1.249 174.446 176.117 -0.704 0.000 0.989 377 I CA -0.302 60.730 61.300 -0.446 0.000 1.188 377 I CB 1.028 38.766 38.000 -0.437 0.000 1.342 377 I HN 0.602 nan 8.210 nan 0.000 0.457 378 Y N 5.679 125.644 120.300 -0.559 0.000 2.570 378 Y HA 0.656 5.203 4.550 -0.005 0.000 0.345 378 Y C -0.237 175.285 175.900 -0.629 0.000 1.014 378 Y CA -0.933 56.797 58.100 -0.617 0.000 1.063 378 Y CB 1.991 39.986 38.460 -0.774 0.000 1.272 378 Y HN 0.304 nan 8.280 nan 0.000 0.477 379 I N 2.003 122.456 120.570 -0.194 0.000 2.468 379 I HA 0.534 4.702 4.170 -0.004 0.000 0.284 379 I C -0.777 175.358 176.117 0.030 0.000 1.038 379 I CA -0.795 60.468 61.300 -0.062 0.000 1.083 379 I CB 1.390 39.361 38.000 -0.050 0.000 1.223 379 I HN 0.727 nan 8.210 nan 0.000 0.443 380 A N 4.753 127.682 122.820 0.182 0.000 2.289 380 A HA 0.451 4.769 4.320 -0.004 0.000 0.298 380 A C -0.402 177.235 177.584 0.088 0.000 1.208 380 A CA -0.450 51.681 52.037 0.157 0.000 0.845 380 A CB 0.281 19.443 19.000 0.270 0.000 1.125 380 A HN 0.646 nan 8.150 nan 0.000 0.517 381 D N 0.369 120.790 120.400 0.036 0.000 2.378 381 D HA 0.364 5.002 4.640 -0.004 0.000 0.238 381 D C -0.326 176.017 176.300 0.072 0.000 1.180 381 D CA 0.733 54.758 54.000 0.042 0.000 0.895 381 D CB 0.809 41.617 40.800 0.013 0.000 1.192 381 D HN 0.161 nan 8.370 nan 0.000 0.438 382 V N 3.567 123.540 119.914 0.099 0.000 2.443 382 V HA 0.257 4.375 4.120 -0.004 0.000 0.272 382 V C -2.049 174.121 176.094 0.127 0.000 1.002 382 V CA -1.305 61.083 62.300 0.146 0.000 0.840 382 V CB 1.057 33.025 31.823 0.243 0.000 1.042 382 V HN 0.536 nan 8.190 nan 0.000 0.446 383 P HA 0.085 nan 4.420 nan 0.000 0.270 383 P C 0.664 177.953 177.300 -0.019 0.000 1.221 383 P CA 0.041 63.153 63.100 0.019 0.000 0.788 383 P CB 1.327 33.020 31.700 -0.011 0.000 0.904 384 E N 0.591 120.736 120.200 -0.091 0.000 2.204 384 E HA -0.114 4.234 4.350 -0.004 0.000 0.195 384 E C 1.735 177.947 176.600 -0.647 0.000 0.990 384 E CA 1.596 57.863 56.400 -0.223 0.000 0.821 384 E CB -0.606 29.008 29.700 -0.143 0.000 0.750 384 E HN 0.580 nan 8.360 nan 0.000 0.477 385 S N -0.188 115.245 115.700 -0.446 0.000 2.607 385 S HA -0.101 4.367 4.470 -0.004 0.000 0.224 385 S C 0.007 174.337 174.600 -0.450 0.000 0.969 385 S CA -0.214 57.692 58.200 -0.491 0.000 0.927 385 S CB -0.624 62.452 63.200 -0.206 0.000 0.772 385 S HN 0.208 nan 8.310 nan 0.000 0.533 386 Y N 0.706 121.026 120.300 0.034 0.000 3.389 386 Y HA -0.227 4.321 4.550 -0.004 0.000 0.213 386 Y C 0.621 176.542 175.900 0.034 0.000 1.272 386 Y CA -0.244 57.887 58.100 0.053 0.000 1.444 386 Y CB -2.883 35.616 38.460 0.064 0.000 1.445 386 Y HN 0.361 nan 8.280 nan 0.000 0.583 387 K N 0.000 120.449 120.400 0.081 0.000 2.780 387 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 387 K CA 0.000 56.307 56.287 0.034 0.000 0.838 387 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 387 K HN 0.000 nan 8.250 nan 0.000 0.543