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 1pzg_1_D DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMXEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.004 0.000 1.155 14 P CA 0.000 63.102 63.100 0.003 0.000 0.800 14 P CB 0.000 31.702 31.700 0.003 0.000 0.726 15 A N 1.563 124.386 122.820 0.003 0.000 2.440 15 A HA 0.472 4.792 4.320 -0.000 0.000 0.251 15 A C 0.074 177.660 177.584 0.003 0.000 1.089 15 A CA -0.269 51.770 52.037 0.004 0.000 0.779 15 A CB 0.069 19.071 19.000 0.004 0.000 1.022 15 A HN 0.649 nan 8.150 nan 0.000 0.492 16 L N 3.825 125.051 121.223 0.004 0.000 2.462 16 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 16 L C 0.772 177.644 176.870 0.003 0.000 1.166 16 L CA 0.728 55.570 54.840 0.004 0.000 0.880 16 L CB 0.871 42.933 42.059 0.005 0.000 1.142 16 L HN 0.476 nan 8.230 nan 0.000 0.473 17 V N 2.759 122.674 119.914 0.001 0.000 2.908 17 V HA 0.184 4.304 4.120 -0.000 0.000 0.240 17 V C 0.450 176.543 176.094 -0.002 0.000 1.117 17 V CA 0.396 62.695 62.300 -0.001 0.000 1.133 17 V CB -0.051 31.771 31.823 -0.002 0.000 0.857 17 V HN 0.708 nan 8.190 nan 0.000 0.478 18 Q N 1.433 121.232 119.800 -0.003 0.000 2.368 18 Q HA 0.433 4.773 4.340 -0.000 0.000 0.263 18 Q C -0.508 175.491 176.000 -0.002 0.000 1.009 18 Q CA -0.059 55.741 55.803 -0.005 0.000 0.818 18 Q CB 2.183 30.917 28.738 -0.007 0.000 1.239 18 Q HN 0.389 nan 8.270 nan 0.000 0.464 19 R N 2.158 122.658 120.500 -0.001 0.000 2.474 19 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 19 R C -0.327 175.975 176.300 0.003 0.000 0.980 19 R CA -0.547 55.555 56.100 0.004 0.000 0.934 19 R CB 1.116 31.421 30.300 0.007 0.000 1.101 19 R HN 0.495 nan 8.270 nan 0.000 0.469 20 R N 2.347 122.851 120.500 0.006 0.000 2.738 20 R HA 0.092 4.431 4.340 -0.000 0.000 0.268 20 R C 0.028 176.336 176.300 0.013 0.000 1.062 20 R CA -0.328 55.776 56.100 0.008 0.000 1.158 20 R CB 0.413 30.720 30.300 0.011 0.000 1.046 20 R HN 0.365 nan 8.270 nan 0.000 0.493 21 K N 2.071 122.480 120.400 0.014 0.000 2.276 21 K HA 0.077 4.397 4.320 -0.000 0.000 0.259 21 K C -0.059 176.565 176.600 0.040 0.000 1.001 21 K CA 0.068 56.372 56.287 0.028 0.000 0.927 21 K CB 0.509 33.026 32.500 0.029 0.000 0.969 21 K HN 0.463 nan 8.250 nan 0.000 0.490 22 K N 0.825 121.258 120.400 0.056 0.000 2.471 22 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 22 K C -1.466 175.177 176.600 0.071 0.000 0.938 22 K CA -0.615 55.704 56.287 0.053 0.000 0.796 22 K CB 1.429 33.955 32.500 0.044 0.000 1.161 22 K HN 0.217 nan 8.250 nan 0.000 0.425 23 V N 2.793 122.745 119.914 0.064 0.000 2.448 23 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 23 V C -0.482 175.642 176.094 0.050 0.000 1.025 23 V CA -0.905 61.439 62.300 0.072 0.000 0.859 23 V CB 1.424 33.296 31.823 0.081 0.000 0.988 23 V HN 0.909 nan 8.190 nan 0.000 0.431 24 A N 6.786 129.633 122.820 0.044 0.000 2.276 24 A HA 0.821 5.140 4.320 -0.000 0.000 0.316 24 A C -0.279 177.325 177.584 0.034 0.000 1.229 24 A CA -0.585 51.469 52.037 0.030 0.000 0.851 24 A CB 0.605 19.614 19.000 0.014 0.000 1.165 24 A HN 0.683 nan 8.150 nan 0.000 0.513 25 M N 4.289 123.912 119.600 0.039 0.000 2.069 25 M HA 0.294 4.774 4.480 -0.000 0.000 0.349 25 M C -0.663 175.682 176.300 0.075 0.000 1.194 25 M CA -0.396 54.930 55.300 0.045 0.000 1.081 25 M CB 0.241 32.861 32.600 0.034 0.000 1.500 25 M HN 0.379 nan 8.290 nan 0.000 0.438 26 I N 3.149 123.769 120.570 0.083 0.000 2.287 26 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 26 I C 0.752 176.956 176.117 0.145 0.000 1.069 26 I CA 0.021 61.417 61.300 0.160 0.000 1.237 26 I CB -0.034 38.030 38.000 0.107 0.000 1.418 26 I HN 0.865 nan 8.210 nan 0.000 0.481 27 G N 3.968 112.854 108.800 0.144 0.000 3.400 27 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.679 27 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.679 27 G C -0.240 174.666 174.900 0.010 0.000 1.239 27 G CA -0.857 44.279 45.100 0.059 0.000 1.049 27 G HN 0.439 nan 8.290 nan 0.000 0.539 28 S N 1.204 116.882 115.700 -0.037 0.000 2.624 28 S HA 0.534 5.004 4.470 -0.000 0.000 0.246 28 S C 1.405 175.958 174.600 -0.079 0.000 1.072 28 S CA 0.295 58.460 58.200 -0.059 0.000 1.045 28 S CB 0.667 63.814 63.200 -0.089 0.000 0.851 28 S HN 1.319 nan 8.310 nan 0.000 0.480 29 G N 1.560 110.313 108.800 -0.078 0.000 2.624 29 G HA2 0.252 4.212 3.960 -0.000 0.000 0.217 29 G HA3 0.252 4.212 3.960 -0.000 0.000 0.217 29 G C 1.163 175.964 174.900 -0.165 0.000 1.506 29 G CA -0.264 44.768 45.100 -0.114 0.000 1.072 29 G HN 0.163 nan 8.290 nan 0.000 0.568 30 M N -0.515 118.936 119.600 -0.248 0.000 2.073 30 M HA -0.045 4.435 4.480 -0.000 0.000 0.258 30 M C 2.620 178.766 176.300 -0.256 0.000 1.070 30 M CA 1.394 56.434 55.300 -0.434 0.000 1.103 30 M CB -1.279 30.875 32.600 -0.743 0.000 1.321 30 M HN 0.399 nan 8.290 nan 0.000 0.405 31 I N -0.594 119.908 120.570 -0.113 0.000 2.286 31 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 31 I C 2.607 178.726 176.117 0.003 0.000 1.104 31 I CA 1.170 62.468 61.300 -0.003 0.000 1.397 31 I CB -0.949 37.069 38.000 0.031 0.000 1.072 31 I HN 0.334 nan 8.210 nan 0.000 0.417 32 G N 0.736 109.525 108.800 -0.018 0.000 2.421 32 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 32 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 32 G C 1.084 175.983 174.900 -0.002 0.000 1.171 32 G CA 0.689 45.788 45.100 -0.002 0.000 0.775 32 G HN 0.479 nan 8.290 nan 0.000 0.543 36 M N 1.597 121.271 119.600 0.123 0.000 2.175 36 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 36 M C 2.566 178.936 176.300 0.117 0.000 1.063 36 M CA 2.041 57.409 55.300 0.114 0.000 1.119 36 M CB -0.477 32.171 32.600 0.080 0.000 1.377 36 M HN 0.415 nan 8.290 nan 0.000 0.415 37 G N -0.642 108.221 108.800 0.105 0.000 2.422 37 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 37 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 37 G C 1.318 176.319 174.900 0.169 0.000 1.146 37 G CA 0.605 45.766 45.100 0.101 0.000 0.769 37 G HN 0.355 nan 8.290 nan 0.000 0.547 38 Y N 1.309 121.633 120.300 0.039 0.000 2.145 38 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 38 Y C 2.648 178.579 175.900 0.051 0.000 1.145 38 Y CA 1.076 59.206 58.100 0.049 0.000 1.148 38 Y CB -0.485 38.021 38.460 0.077 0.000 0.981 38 Y HN 0.119 nan 8.280 nan 0.000 0.507 39 L N -1.556 119.748 121.223 0.136 0.000 2.042 39 L HA -0.328 4.012 4.340 -0.000 0.000 0.210 39 L C 2.631 179.503 176.870 0.004 0.000 1.076 39 L CA 1.474 56.322 54.840 0.014 0.000 0.749 39 L CB -1.023 41.073 42.059 0.060 0.000 0.893 39 L HN 0.296 nan 8.230 nan 0.000 0.432 40 C N -0.261 119.067 119.300 0.046 0.000 2.429 40 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 40 C C 3.155 178.157 174.990 0.021 0.000 1.262 40 C CA 0.747 59.786 59.018 0.036 0.000 1.733 40 C CB -1.032 26.739 27.740 0.051 0.000 2.010 40 C HN 0.623 nan 8.230 nan 0.000 0.483 41 A N 0.284 123.123 122.820 0.033 0.000 1.898 41 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 41 A C 2.091 179.662 177.584 -0.022 0.000 1.181 41 A CA 1.320 53.373 52.037 0.026 0.000 0.620 41 A CB -0.609 18.439 19.000 0.079 0.000 0.819 41 A HN 0.604 nan 8.150 nan 0.000 0.442 42 L N -1.258 119.908 121.223 -0.096 0.000 2.131 42 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 42 L C 2.476 179.295 176.870 -0.084 0.000 1.092 42 L CA 1.305 56.056 54.840 -0.149 0.000 0.759 42 L CB -0.282 41.597 42.059 -0.300 0.000 0.903 42 L HN 0.335 nan 8.230 nan 0.000 0.435 43 R N -0.629 119.837 120.500 -0.056 0.000 2.362 43 R HA 0.059 4.399 4.340 -0.000 0.000 0.227 43 R C 0.166 176.456 176.300 -0.017 0.000 0.905 43 R CA -0.082 55.997 56.100 -0.034 0.000 1.067 43 R CB 0.284 30.568 30.300 -0.026 0.000 1.078 43 R HN 0.149 nan 8.270 nan 0.000 0.516 44 E N 0.924 121.117 120.200 -0.011 0.000 2.360 44 E HA -0.221 4.129 4.350 -0.000 0.000 0.238 44 E C 0.480 177.081 176.600 0.003 0.000 1.186 44 E CA -0.085 56.315 56.400 -0.001 0.000 0.719 44 E CB -0.599 29.099 29.700 -0.003 0.000 1.236 44 E HN 0.240 nan 8.360 nan 0.000 0.386 45 L N -0.191 121.037 121.223 0.007 0.000 2.109 45 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 45 L C 0.606 177.488 176.870 0.020 0.000 1.086 45 L CA 2.216 57.065 54.840 0.014 0.000 0.760 45 L CB 0.247 42.320 42.059 0.023 0.000 0.910 45 L HN 0.377 nan 8.230 nan 0.000 0.437 46 A N -2.159 120.676 122.820 0.025 0.000 2.567 46 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 46 A C -1.219 176.383 177.584 0.029 0.000 1.048 46 A CA -0.792 51.262 52.037 0.030 0.000 0.661 46 A CB -0.042 18.984 19.000 0.044 0.000 1.288 46 A HN 0.023 nan 8.150 nan 0.000 0.424 50 V N 5.102 125.021 119.914 0.008 0.000 2.540 50 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 50 V C -0.511 175.580 176.094 -0.006 0.000 1.035 50 V CA -0.565 61.730 62.300 -0.008 0.000 0.873 50 V CB 1.952 33.772 31.823 -0.006 0.000 0.992 50 V HN 0.663 nan 8.190 nan 0.000 0.428 51 L N 5.257 126.457 121.223 -0.038 0.000 2.305 51 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 51 L C -1.160 175.661 176.870 -0.082 0.000 1.013 51 L CA -0.593 54.218 54.840 -0.049 0.000 0.819 51 L CB 1.385 43.394 42.059 -0.084 0.000 1.227 51 L HN 0.676 nan 8.230 nan 0.000 0.417 52 Y N 3.486 123.684 120.300 -0.171 0.000 2.462 52 Y HA 0.599 5.149 4.550 0.000 0.000 0.346 52 Y C -1.047 174.754 175.900 -0.165 0.000 0.976 52 Y CA -0.445 57.520 58.100 -0.224 0.000 1.044 52 Y CB 1.839 40.199 38.460 -0.167 0.000 1.230 52 Y HN 0.569 nan 8.280 nan 0.000 0.455 53 D N 2.749 122.594 120.400 -0.925 0.000 2.653 53 D HA 0.167 4.807 4.640 -0.000 0.000 0.258 53 D C 0.154 176.079 176.300 -0.624 0.000 1.252 53 D CA -0.221 53.445 54.000 -0.557 0.000 0.777 53 D CB 2.325 42.976 40.800 -0.249 0.000 1.339 53 D HN 0.532 nan 8.370 nan 0.000 0.422 54 V N -0.596 119.133 119.914 -0.309 0.000 2.871 54 V HA 0.156 4.276 4.120 -0.000 0.000 0.256 54 V C 0.985 177.020 176.094 -0.097 0.000 1.082 54 V CA 0.395 62.583 62.300 -0.187 0.000 1.105 54 V CB -0.276 31.504 31.823 -0.071 0.000 0.713 54 V HN 0.272 nan 8.190 nan 0.000 0.473 55 V N 3.527 123.395 119.914 -0.076 0.000 2.508 55 V HA 0.207 4.327 4.120 -0.000 0.000 0.281 55 V C 0.553 176.673 176.094 0.043 0.000 1.041 55 V CA -0.420 61.859 62.300 -0.034 0.000 1.016 55 V CB 0.651 32.450 31.823 -0.039 0.000 0.984 55 V HN 0.773 nan 8.190 nan 0.000 0.478 56 K N 4.157 124.546 120.400 -0.017 0.000 2.144 56 K HA 0.739 5.059 4.320 -0.000 0.000 0.270 56 K C 0.947 177.537 176.600 -0.017 0.000 1.005 56 K CA 0.115 56.352 56.287 -0.083 0.000 0.932 56 K CB 1.423 33.705 32.500 -0.363 0.000 1.021 56 K HN 0.805 nan 8.250 nan 0.000 0.462 57 G N 2.239 111.080 108.800 0.068 0.000 3.757 57 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.215 57 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.215 57 G C 0.899 175.843 174.900 0.072 0.000 1.411 57 G CA 0.345 45.477 45.100 0.054 0.000 0.896 57 G HN 0.651 nan 8.290 nan 0.000 0.581 58 M N 2.044 121.665 119.600 0.036 0.000 2.089 58 M HA -0.076 4.403 4.480 -0.000 0.000 0.257 58 M C -0.251 176.039 176.300 -0.018 0.000 1.071 58 M CA 3.273 58.571 55.300 -0.004 0.000 1.096 58 M CB -1.680 30.904 32.600 -0.028 0.000 1.330 58 M HN 0.339 nan 8.290 nan 0.000 0.403 59 P HA -0.127 nan 4.420 nan 0.000 0.217 59 P C 0.902 178.156 177.300 -0.077 0.000 1.150 59 P CA 1.452 64.491 63.100 -0.101 0.000 0.832 59 P CB -0.196 31.354 31.700 -0.251 0.000 0.787 60 E N -0.831 119.369 120.200 -0.001 0.000 2.106 60 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 60 E C 2.273 178.862 176.600 -0.018 0.000 0.984 60 E CA 1.133 57.539 56.400 0.010 0.000 0.806 60 E CB -0.790 28.965 29.700 0.092 0.000 0.750 60 E HN 0.255 nan 8.360 nan 0.000 0.458 61 G N 1.615 110.407 108.800 -0.015 0.000 2.402 61 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 61 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 61 G C 1.471 176.336 174.900 -0.059 0.000 1.162 61 G CA 0.472 45.555 45.100 -0.029 0.000 0.777 61 G HN 0.085 nan 8.290 nan 0.000 0.539 62 K N 0.526 120.886 120.400 -0.066 0.000 2.097 62 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 62 K C 2.920 179.466 176.600 -0.091 0.000 1.050 62 K CA 0.838 57.076 56.287 -0.081 0.000 0.938 62 K CB -0.156 32.296 32.500 -0.080 0.000 0.718 62 K HN 0.258 nan 8.250 nan 0.000 0.442 63 A N 1.473 124.240 122.820 -0.088 0.000 1.933 63 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 63 A C 2.115 179.610 177.584 -0.147 0.000 1.175 63 A CA 1.190 53.172 52.037 -0.092 0.000 0.628 63 A CB -0.567 18.386 19.000 -0.079 0.000 0.814 63 A HN 0.142 nan 8.150 nan 0.000 0.444 64 L N -0.648 120.467 121.223 -0.181 0.000 2.017 64 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 64 L C 2.492 178.943 176.870 -0.698 0.000 1.073 64 L CA 1.728 56.352 54.840 -0.360 0.000 0.745 64 L CB -0.511 41.427 42.059 -0.201 0.000 0.894 64 L HN 0.387 nan 8.230 nan 0.000 0.432 65 D N 0.236 120.421 120.400 -0.359 0.000 2.104 65 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 65 D C 2.272 178.485 176.300 -0.144 0.000 0.994 65 D CA 1.482 55.358 54.000 -0.206 0.000 0.830 65 D CB -0.084 40.668 40.800 -0.080 0.000 0.959 65 D HN 0.200 nan 8.370 nan 0.000 0.452 66 L N 0.375 121.535 121.223 -0.106 0.000 2.131 66 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 66 L C 2.637 179.503 176.870 -0.006 0.000 1.092 66 L CA 1.313 56.155 54.840 0.003 0.000 0.759 66 L CB -0.579 41.493 42.059 0.022 0.000 0.903 66 L HN 0.122 nan 8.230 nan 0.000 0.435 67 S N -1.389 114.247 115.700 -0.108 0.000 2.402 67 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 67 S C 1.719 176.351 174.600 0.053 0.000 1.021 67 S CA 1.025 59.197 58.200 -0.047 0.000 0.974 67 S CB -0.727 62.425 63.200 -0.080 0.000 0.800 67 S HN 0.547 nan 8.310 nan 0.000 0.484 68 H N 0.435 119.531 119.070 0.043 0.000 2.423 68 H HA 0.070 4.626 4.556 -0.000 0.000 0.297 68 H C 2.167 177.530 175.328 0.058 0.000 1.075 68 H CA 0.965 57.038 56.048 0.042 0.000 1.342 68 H CB -0.129 29.654 29.762 0.035 0.000 1.395 68 H HN 0.243 nan 8.280 nan 0.000 0.530 69 V N 1.143 121.172 119.914 0.191 0.000 2.332 69 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 69 V C 2.817 178.979 176.094 0.112 0.000 1.055 69 V CA 2.265 64.668 62.300 0.173 0.000 1.038 69 V CB -0.847 31.121 31.823 0.242 0.000 0.651 69 V HN 0.729 nan 8.190 nan 0.000 0.450 70 T N -2.335 112.274 114.554 0.093 0.000 2.699 70 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 70 T C 1.946 176.679 174.700 0.055 0.000 1.036 70 T CA 2.036 64.172 62.100 0.060 0.000 1.147 70 T CB -0.579 68.319 68.868 0.050 0.000 0.862 70 T HN 0.438 nan 8.240 nan 0.000 0.446 71 S N 1.145 116.887 115.700 0.070 0.000 2.355 71 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 71 S C 1.889 176.516 174.600 0.045 0.000 1.031 71 S CA 1.037 59.269 58.200 0.053 0.000 0.993 71 S CB -0.630 62.604 63.200 0.056 0.000 0.859 71 S HN 0.423 nan 8.310 nan 0.000 0.453 72 V N 2.393 122.342 119.914 0.059 0.000 3.485 72 V HA -0.075 4.045 4.120 -0.000 0.000 0.273 72 V C -0.116 175.999 176.094 0.035 0.000 1.243 72 V CA 1.116 63.446 62.300 0.050 0.000 1.201 72 V CB -1.042 30.824 31.823 0.071 0.000 0.927 72 V HN 0.376 nan 8.190 nan 0.000 0.540 73 D N -0.786 119.622 120.400 0.014 0.000 3.279 73 D HA 0.137 4.777 4.640 -0.000 0.000 0.336 73 D C 0.496 176.801 176.300 0.008 0.000 1.512 73 D CA 0.172 54.178 54.000 0.011 0.000 0.754 73 D CB 0.956 41.760 40.800 0.006 0.000 1.278 73 D HN 0.551 nan 8.370 nan 0.000 0.553 74 T N -2.003 112.558 114.554 0.011 0.000 2.940 74 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 74 T C -0.233 174.476 174.700 0.015 0.000 1.045 74 T CA -0.792 61.313 62.100 0.009 0.000 1.018 74 T CB 2.596 71.466 68.868 0.004 0.000 1.151 74 T HN -0.149 nan 8.240 nan 0.000 0.529 75 N N 0.717 119.424 118.700 0.013 0.000 2.648 75 N HA 0.482 5.222 4.740 -0.000 0.000 0.261 75 N C -1.072 174.448 175.510 0.015 0.000 1.138 75 N CA -0.541 52.518 53.050 0.016 0.000 0.804 75 N CB 1.005 39.500 38.487 0.014 0.000 1.237 75 N HN 0.878 nan 8.380 nan 0.000 0.532 76 V N -0.124 119.801 119.914 0.019 0.000 3.040 76 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 76 V C -0.052 176.054 176.094 0.019 0.000 1.115 76 V CA -0.951 61.359 62.300 0.018 0.000 0.998 76 V CB 1.576 33.411 31.823 0.020 0.000 1.042 76 V HN 0.389 nan 8.190 nan 0.000 0.433 77 S N 1.595 117.305 115.700 0.016 0.000 2.475 77 S HA 0.711 5.181 4.470 -0.000 0.000 0.281 77 S C -0.597 174.008 174.600 0.008 0.000 1.198 77 S CA -0.391 57.816 58.200 0.012 0.000 1.063 77 S CB 0.791 63.998 63.200 0.010 0.000 0.972 77 S HN 1.035 nan 8.310 nan 0.000 0.486 78 V N 6.855 126.769 119.914 0.001 0.000 2.409 78 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 78 V C 0.003 176.083 176.094 -0.023 0.000 1.020 78 V CA -0.703 61.592 62.300 -0.008 0.000 0.848 78 V CB 1.354 33.171 31.823 -0.010 0.000 0.990 78 V HN 0.886 nan 8.190 nan 0.000 0.430 79 R N 2.469 122.952 120.500 -0.028 0.000 2.725 79 R HA 0.831 5.171 4.340 -0.000 0.000 0.277 79 R C -0.730 175.529 176.300 -0.069 0.000 0.987 79 R CA -0.675 55.401 56.100 -0.040 0.000 0.901 79 R CB 2.532 32.816 30.300 -0.026 0.000 1.207 79 R HN 0.779 nan 8.270 nan 0.000 0.463 80 A N 1.836 124.596 122.820 -0.100 0.000 2.303 80 A HA 0.562 4.882 4.320 -0.000 0.000 0.317 80 A C -0.467 176.983 177.584 -0.223 0.000 1.149 80 A CA -0.404 51.510 52.037 -0.206 0.000 0.822 80 A CB 0.829 19.679 19.000 -0.250 0.000 1.131 80 A HN 0.595 nan 8.150 nan 0.000 0.493 84 S N -0.886 114.925 115.700 0.185 0.000 2.549 84 S HA 0.353 4.823 4.470 -0.000 0.000 0.297 84 S C -0.127 174.437 174.600 -0.060 0.000 1.115 84 S CA -0.537 57.715 58.200 0.086 0.000 1.059 84 S CB 0.828 64.044 63.200 0.027 0.000 1.046 84 S HN 0.175 nan 8.310 nan 0.000 0.506 85 Y N 1.897 122.115 120.300 -0.137 0.000 2.627 85 Y HA 0.127 4.677 4.550 -0.000 0.000 0.360 85 Y C 2.189 177.760 175.900 -0.548 0.000 1.194 85 Y CA 0.016 57.886 58.100 -0.384 0.000 1.283 85 Y CB -1.814 36.539 38.460 -0.178 0.000 1.229 85 Y HN 0.990 nan 8.280 nan 0.000 0.476 86 A N 0.301 122.974 122.820 -0.245 0.000 1.859 86 A HA -0.450 3.870 4.320 -0.000 0.000 0.290 86 A C 2.439 179.961 177.584 -0.103 0.000 3.253 86 A CA 2.622 54.584 52.037 -0.126 0.000 0.822 86 A CB -1.586 17.378 19.000 -0.060 0.000 0.789 86 A HN 0.594 nan 8.150 nan 0.000 0.610 87 A N -1.628 121.121 122.820 -0.118 0.000 1.929 87 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 87 A C 2.125 179.661 177.584 -0.079 0.000 1.176 87 A CA 1.534 53.517 52.037 -0.089 0.000 0.628 87 A CB -0.370 18.549 19.000 -0.135 0.000 0.816 87 A HN 0.667 nan 8.150 nan 0.000 0.444 88 L N -0.687 120.474 121.223 -0.103 0.000 2.354 88 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 88 L C 0.532 177.408 176.870 0.010 0.000 1.091 88 L CA 0.119 54.941 54.840 -0.029 0.000 0.828 88 L CB -0.510 41.564 42.059 0.025 0.000 0.973 88 L HN 0.109 nan 8.230 nan 0.000 0.461 89 T N 0.906 115.445 114.554 -0.024 0.000 2.871 89 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 89 T C 1.137 175.854 174.700 0.028 0.000 0.998 89 T CA 0.980 63.096 62.100 0.028 0.000 1.162 89 T CB 0.723 69.594 68.868 0.004 0.000 0.947 89 T HN 0.590 nan 8.240 nan 0.000 0.536 90 G N 2.364 111.193 108.800 0.048 0.000 2.179 90 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.260 90 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.260 90 G C 0.290 175.221 174.900 0.052 0.000 0.977 90 G CA -0.118 45.010 45.100 0.046 0.000 0.641 90 G HN 1.213 nan 8.290 nan 0.000 0.533 91 A N 0.353 123.205 122.820 0.054 0.000 2.451 91 A HA 0.533 4.853 4.320 -0.000 0.000 0.266 91 A C 1.199 178.842 177.584 0.097 0.000 1.119 91 A CA 0.702 52.777 52.037 0.064 0.000 0.786 91 A CB 0.269 19.298 19.000 0.048 0.000 1.061 91 A HN 0.261 nan 8.150 nan 0.000 0.503 92 D N 0.674 121.151 120.400 0.127 0.000 2.194 92 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 92 D C 0.317 176.784 176.300 0.277 0.000 0.964 92 D CA 1.189 55.314 54.000 0.208 0.000 0.846 92 D CB 0.288 41.210 40.800 0.202 0.000 0.962 92 D HN 0.515 nan 8.370 nan 0.000 0.490 93 C N 0.530 119.949 119.300 0.198 0.000 2.880 93 C HA 0.533 4.993 4.460 -0.000 0.000 0.320 93 C C -1.176 173.862 174.990 0.079 0.000 1.176 93 C CA -0.550 58.567 59.018 0.164 0.000 1.390 93 C CB 1.222 29.116 27.740 0.257 0.000 1.846 93 C HN -0.098 nan 8.230 nan 0.000 0.478 94 V N 6.638 126.559 119.914 0.013 0.000 2.444 94 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 94 V C -0.296 175.778 176.094 -0.035 0.000 1.022 94 V CA -0.237 62.057 62.300 -0.009 0.000 0.850 94 V CB 1.541 33.345 31.823 -0.032 0.000 0.992 94 V HN 0.740 nan 8.190 nan 0.000 0.426 95 I N 5.259 125.825 120.570 -0.005 0.000 2.355 95 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 95 I C -0.568 175.547 176.117 -0.003 0.000 0.999 95 I CA -0.808 60.485 61.300 -0.012 0.000 1.163 95 I CB 1.942 39.954 38.000 0.020 0.000 1.316 95 I HN 0.259 nan 8.210 nan 0.000 0.454 96 V N 5.174 125.074 119.914 -0.022 0.000 2.350 96 V HA 0.237 4.357 4.120 -0.000 0.000 0.276 96 V C 0.910 177.007 176.094 0.005 0.000 1.028 96 V CA -0.225 62.074 62.300 -0.003 0.000 0.860 96 V CB 1.105 32.914 31.823 -0.024 0.000 0.990 96 V HN 0.924 nan 8.190 nan 0.000 0.453 97 T N 0.829 115.398 114.554 0.025 0.000 3.043 97 T HA 0.375 4.725 4.350 -0.000 0.000 0.272 97 T C 0.731 175.452 174.700 0.035 0.000 0.990 97 T CA 0.419 62.533 62.100 0.025 0.000 0.897 97 T CB 0.433 69.313 68.868 0.019 0.000 1.111 97 T HN 0.761 nan 8.240 nan 0.000 0.529 98 A N 0.754 123.606 122.820 0.054 0.000 2.546 98 A HA 0.631 4.951 4.320 -0.000 0.000 0.243 98 A C 1.091 178.711 177.584 0.059 0.000 1.063 98 A CA 0.619 52.697 52.037 0.068 0.000 0.757 98 A CB -0.820 18.251 19.000 0.118 0.000 0.991 98 A HN 1.480 nan 8.150 nan 0.000 0.503 99 G N 0.471 109.303 108.800 0.052 0.000 2.340 99 G HA2 0.333 4.293 3.960 -0.000 0.000 0.282 99 G HA3 0.333 4.293 3.960 -0.000 0.000 0.282 99 G C -1.050 173.870 174.900 0.033 0.000 1.312 99 G CA -0.639 44.495 45.100 0.056 0.000 0.942 99 G HN 0.910 nan 8.290 nan 0.000 0.495 100 L N 0.355 121.593 121.223 0.025 0.000 2.352 100 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 100 L C 1.868 178.749 176.870 0.018 0.000 1.034 100 L CA -0.131 54.698 54.840 -0.019 0.000 0.806 100 L CB 2.062 44.049 42.059 -0.120 0.000 1.244 100 L HN 0.979 nan 8.230 nan 0.000 0.447 101 T N -2.806 111.768 114.554 0.033 0.000 3.018 101 T HA 0.256 4.606 4.350 -0.000 0.000 0.246 101 T C 0.687 175.535 174.700 0.247 0.000 1.026 101 T CA 0.077 62.257 62.100 0.133 0.000 1.081 101 T CB 0.434 69.356 68.868 0.091 0.000 0.970 101 T HN 0.462 nan 8.240 nan 0.000 0.475 102 K N 0.689 121.158 120.400 0.116 0.000 2.137 102 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 102 K C -2.686 173.877 176.600 -0.062 0.000 1.048 102 K CA -2.346 54.031 56.287 0.150 0.000 0.873 102 K CB 0.207 32.790 32.500 0.138 0.000 1.442 102 K HN -0.108 nan 8.250 nan 0.000 0.467 106 E N 0.601 120.866 120.200 0.108 0.000 2.548 106 E HA 0.230 4.580 4.350 -0.000 0.000 0.206 106 E C -0.411 176.261 176.600 0.119 0.000 1.005 106 E CA -0.685 55.768 56.400 0.088 0.000 0.951 106 E CB 0.277 30.010 29.700 0.055 0.000 1.035 106 E HN 0.562 nan 8.360 nan 0.000 0.470 107 W N 2.305 123.600 121.300 -0.008 0.000 2.314 107 W HA 0.059 4.719 4.660 -0.000 0.000 0.339 107 W C -0.019 176.493 176.519 -0.011 0.000 1.293 107 W CA 0.783 58.121 57.345 -0.011 0.000 1.288 107 W CB 0.662 30.117 29.460 -0.009 0.000 1.186 107 W HN -0.193 nan 8.180 nan 0.000 0.566 108 S N 5.537 120.765 115.700 -0.787 0.000 2.592 108 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 108 S C 0.589 174.664 174.600 -0.875 0.000 1.169 108 S CA -0.839 56.905 58.200 -0.759 0.000 0.958 108 S CB 0.854 63.856 63.200 -0.329 0.000 1.095 108 S HN 0.676 nan 8.310 nan 0.000 0.471 109 R N 2.849 122.814 120.500 -0.893 0.000 2.096 109 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 109 R C 1.357 177.497 176.300 -0.266 0.000 1.127 109 R CA 1.667 57.451 56.100 -0.527 0.000 0.968 109 R CB -0.396 29.688 30.300 -0.359 0.000 0.861 109 R HN 0.554 nan 8.270 nan 0.000 0.440 110 N N 0.940 119.500 118.700 -0.234 0.000 2.149 110 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 110 N C 0.965 176.427 175.510 -0.080 0.000 1.019 110 N CA 1.321 54.294 53.050 -0.129 0.000 0.857 110 N CB -0.321 38.094 38.487 -0.119 0.000 0.997 110 N HN 0.162 nan 8.380 nan 0.000 0.426 111 D N -0.029 120.310 120.400 -0.102 0.000 2.350 111 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 111 D C 1.557 177.917 176.300 0.101 0.000 0.968 111 D CA 0.293 54.287 54.000 -0.009 0.000 0.894 111 D CB -0.021 40.759 40.800 -0.033 0.000 0.909 111 D HN 0.339 nan 8.370 nan 0.000 0.520 112 L N -0.007 121.242 121.223 0.043 0.000 2.418 112 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 112 L C 2.144 179.157 176.870 0.238 0.000 1.125 112 L CA -0.116 54.807 54.840 0.139 0.000 0.835 112 L CB -0.153 41.922 42.059 0.027 0.000 0.953 112 L HN 0.031 nan 8.230 nan 0.000 0.454 113 L N 1.850 123.144 121.223 0.118 0.000 1.991 113 L HA -0.193 4.147 4.340 -0.000 0.000 0.221 113 L C -0.246 176.649 176.870 0.041 0.000 1.079 113 L CA 2.428 57.306 54.840 0.062 0.000 0.778 113 L CB -1.490 40.576 42.059 0.010 0.000 0.893 113 L HN 0.138 nan 8.230 nan 0.000 0.437 114 P HA -0.202 nan 4.420 nan 0.000 0.218 114 P C 1.548 178.689 177.300 -0.265 0.000 1.148 114 P CA 1.846 64.811 63.100 -0.225 0.000 0.822 114 P CB -0.257 31.187 31.700 -0.426 0.000 0.784 115 F N 0.281 120.228 119.950 -0.005 0.000 2.335 115 F HA 0.052 4.579 4.527 0.000 0.000 0.296 115 F C 2.119 177.924 175.800 0.008 0.000 1.091 115 F CA 0.803 58.805 58.000 0.004 0.000 1.399 115 F CB -1.294 37.711 39.000 0.008 0.000 1.067 115 F HN -0.100 nan 8.300 nan 0.000 0.520 116 N N -0.829 117.992 118.700 0.202 0.000 2.392 116 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 116 N C 1.945 177.491 175.510 0.059 0.000 1.066 116 N CA 0.703 53.822 53.050 0.116 0.000 0.895 116 N CB -0.201 38.345 38.487 0.098 0.000 0.988 116 N HN 0.110 nan 8.380 nan 0.000 0.457 117 S N 1.701 117.423 115.700 0.036 0.000 2.368 117 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 117 S C 1.785 176.388 174.600 0.005 0.000 1.030 117 S CA 1.297 59.501 58.200 0.007 0.000 0.999 117 S CB 0.034 63.228 63.200 -0.010 0.000 0.844 117 S HN 0.495 nan 8.310 nan 0.000 0.459 118 K N 0.460 120.867 120.400 0.011 0.000 2.155 118 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 118 K C 2.056 178.676 176.600 0.034 0.000 1.052 118 K CA 1.318 57.613 56.287 0.014 0.000 0.948 118 K CB -0.498 32.010 32.500 0.012 0.000 0.728 118 K HN 0.395 nan 8.250 nan 0.000 0.448 119 I N 1.493 122.096 120.570 0.055 0.000 2.179 119 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 119 I C 2.379 178.531 176.117 0.059 0.000 1.088 119 I CA 0.941 62.290 61.300 0.081 0.000 1.357 119 I CB -0.246 37.811 38.000 0.095 0.000 1.051 119 I HN 0.118 nan 8.210 nan 0.000 0.409 120 I N 0.621 121.209 120.570 0.030 0.000 2.226 120 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 120 I C 2.657 178.757 176.117 -0.029 0.000 1.100 120 I CA 1.467 62.765 61.300 -0.003 0.000 1.374 120 I CB -1.215 36.772 38.000 -0.021 0.000 1.057 120 I HN 0.314 nan 8.210 nan 0.000 0.413 121 R N 1.004 121.489 120.500 -0.025 0.000 2.081 121 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 121 R C 2.236 178.502 176.300 -0.057 0.000 1.131 121 R CA 1.783 57.859 56.100 -0.040 0.000 0.960 121 R CB -0.165 30.119 30.300 -0.028 0.000 0.856 121 R HN 0.398 nan 8.270 nan 0.000 0.436 122 E N 0.390 120.568 120.200 -0.037 0.000 2.051 122 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 122 E C 1.997 178.482 176.600 -0.192 0.000 0.991 122 E CA 1.493 57.852 56.400 -0.069 0.000 0.799 122 E CB -0.097 29.620 29.700 0.028 0.000 0.748 122 E HN 0.429 nan 8.360 nan 0.000 0.449 123 I N 0.685 121.179 120.570 -0.126 0.000 2.226 123 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 123 I C 2.540 178.535 176.117 -0.202 0.000 1.100 123 I CA 1.223 62.409 61.300 -0.189 0.000 1.374 123 I CB -0.533 37.456 38.000 -0.018 0.000 1.057 123 I HN 0.260 nan 8.210 nan 0.000 0.413 124 G N -0.050 108.667 108.800 -0.138 0.000 2.418 124 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 124 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 124 G C 1.563 176.378 174.900 -0.142 0.000 1.158 124 G CA 0.456 45.481 45.100 -0.126 0.000 0.771 124 G HN 0.415 nan 8.290 nan 0.000 0.545 125 Q N 0.052 119.759 119.800 -0.156 0.000 2.170 125 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 125 Q C 2.387 178.261 176.000 -0.209 0.000 0.976 125 Q CA 0.970 56.678 55.803 -0.159 0.000 0.858 125 Q CB -0.107 28.547 28.738 -0.140 0.000 0.907 125 Q HN 0.434 nan 8.270 nan 0.000 0.433 126 N N 0.373 118.901 118.700 -0.286 0.000 2.300 126 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 126 N C 1.749 177.189 175.510 -0.118 0.000 1.016 126 N CA 0.785 53.672 53.050 -0.272 0.000 0.876 126 N CB 0.122 38.231 38.487 -0.631 0.000 0.979 126 N HN 0.260 nan 8.380 nan 0.000 0.432 127 I N 1.538 122.030 120.570 -0.129 0.000 2.252 127 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 127 I C 2.559 178.630 176.117 -0.077 0.000 1.102 127 I CA 0.974 62.235 61.300 -0.065 0.000 1.385 127 I CB -0.112 37.839 38.000 -0.080 0.000 1.064 127 I HN 0.082 nan 8.210 nan 0.000 0.414 128 K N 1.518 121.850 120.400 -0.115 0.000 2.063 128 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 128 K C 2.217 178.723 176.600 -0.157 0.000 1.048 128 K CA 1.735 57.953 56.287 -0.115 0.000 0.928 128 K CB -0.044 32.387 32.500 -0.115 0.000 0.713 128 K HN 0.149 nan 8.250 nan 0.000 0.442 129 K N -0.689 119.554 120.400 -0.262 0.000 2.062 129 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 129 K C 1.566 177.881 176.600 -0.476 0.000 1.051 129 K CA 1.424 57.439 56.287 -0.454 0.000 0.941 129 K CB -0.018 32.027 32.500 -0.757 0.000 0.719 129 K HN 0.242 nan 8.250 nan 0.000 0.440 130 Y N -0.609 119.662 120.300 -0.050 0.000 2.524 130 Y HA 0.135 4.685 4.550 -0.000 0.000 0.270 130 Y C 0.589 176.476 175.900 -0.021 0.000 1.094 130 Y CA -0.568 57.514 58.100 -0.029 0.000 1.276 130 Y CB 0.753 39.197 38.460 -0.027 0.000 1.130 130 Y HN 0.162 nan 8.280 nan 0.000 0.536 131 C N -1.369 117.989 119.300 0.097 0.000 2.985 131 C HA 0.399 4.859 4.460 -0.000 0.000 0.332 131 C C 0.560 175.564 174.990 0.024 0.000 1.164 131 C CA -1.833 57.223 59.018 0.063 0.000 1.347 131 C CB 1.587 29.368 27.740 0.068 0.000 1.764 131 C HN 0.543 nan 8.230 nan 0.000 0.489 132 K N -0.012 120.408 120.400 0.033 0.000 2.671 132 K HA -0.266 4.054 4.320 -0.000 0.000 0.238 132 K C 0.838 177.493 176.600 0.091 0.000 0.912 132 K CA 1.726 58.048 56.287 0.059 0.000 0.712 132 K CB -0.963 31.576 32.500 0.065 0.000 1.237 132 K HN 0.916 nan 8.250 nan 0.000 0.460 133 T N -0.515 114.077 114.554 0.064 0.000 2.828 133 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 133 T C -0.637 174.080 174.700 0.029 0.000 1.019 133 T CA -0.621 61.523 62.100 0.073 0.000 1.031 133 T CB 0.334 69.224 68.868 0.037 0.000 1.001 133 T HN 0.179 nan 8.240 nan 0.000 0.531 134 F N 3.700 123.497 119.950 -0.256 0.000 2.404 134 F HA 0.575 5.102 4.527 -0.000 0.000 0.354 134 F C -0.534 175.093 175.800 -0.288 0.000 1.122 134 F CA -1.477 56.220 58.000 -0.505 0.000 1.080 134 F CB 0.270 38.434 39.000 -1.394 0.000 1.131 134 F HN 0.370 nan 8.300 nan 0.000 0.471 135 I N 7.648 127.816 120.570 -0.669 0.000 2.331 135 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 135 I C -0.514 175.222 176.117 -0.636 0.000 0.998 135 I CA -0.488 60.520 61.300 -0.486 0.000 1.267 135 I CB 1.352 39.160 38.000 -0.320 0.000 1.386 135 I HN 0.432 nan 8.210 nan 0.000 0.476 136 I N 6.824 127.164 120.570 -0.383 0.000 2.410 136 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 136 I C -0.389 175.627 176.117 -0.169 0.000 1.009 136 I CA -0.702 60.430 61.300 -0.280 0.000 1.111 136 I CB 1.795 39.713 38.000 -0.137 0.000 1.262 136 I HN 0.218 nan 8.210 nan 0.000 0.443 137 V N 7.197 127.011 119.914 -0.168 0.000 2.567 137 V HA 0.273 4.393 4.120 -0.000 0.000 0.289 137 V C 0.633 176.678 176.094 -0.081 0.000 1.049 137 V CA -0.193 62.033 62.300 -0.123 0.000 0.969 137 V CB 1.992 33.720 31.823 -0.158 0.000 0.995 137 V HN 0.608 nan 8.190 nan 0.000 0.471 138 V N 1.320 121.206 119.914 -0.048 0.000 3.350 138 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 138 V C 0.972 177.065 176.094 -0.003 0.000 1.363 138 V CA 0.356 62.640 62.300 -0.026 0.000 1.162 138 V CB 0.597 32.416 31.823 -0.005 0.000 0.947 138 V HN 0.933 nan 8.190 nan 0.000 0.454 139 T N 3.060 117.615 114.554 0.002 0.000 2.891 139 T HA -0.012 4.338 4.350 -0.000 0.000 0.296 139 T C 0.210 174.928 174.700 0.029 0.000 1.025 139 T CA 0.656 62.769 62.100 0.023 0.000 1.149 139 T CB -0.110 68.768 68.868 0.018 0.000 1.007 139 T HN 0.234 nan 8.240 nan 0.000 0.528 140 N N 3.882 122.617 118.700 0.059 0.000 2.515 140 N HA 0.278 5.018 4.740 -0.000 0.000 0.279 140 N C -2.416 173.114 175.510 0.033 0.000 1.164 140 N CA -1.804 51.283 53.050 0.061 0.000 0.982 140 N CB 0.962 39.503 38.487 0.090 0.000 1.170 140 N HN 0.348 nan 8.380 nan 0.000 0.474 141 P HA 0.009 nan 4.420 nan 0.000 0.281 141 P C 1.278 178.590 177.300 0.020 0.000 1.286 141 P CA -0.335 62.771 63.100 0.010 0.000 0.772 141 P CB 0.902 32.589 31.700 -0.021 0.000 0.862 142 L N 4.211 125.465 121.223 0.053 0.000 1.976 142 L HA -0.223 4.117 4.340 -0.000 0.000 0.223 142 L C 1.490 178.354 176.870 -0.009 0.000 1.081 142 L CA 2.369 57.221 54.840 0.021 0.000 0.784 142 L CB -0.978 41.102 42.059 0.035 0.000 0.896 142 L HN 0.384 nan 8.230 nan 0.000 0.438 143 D N -0.970 119.445 120.400 0.025 0.000 2.178 143 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 143 D C 2.200 178.505 176.300 0.008 0.000 0.980 143 D CA 1.522 55.543 54.000 0.035 0.000 0.842 143 D CB -0.167 40.671 40.800 0.065 0.000 0.948 143 D HN 0.536 nan 8.370 nan 0.000 0.472 144 C N 0.955 120.252 119.300 -0.005 0.000 2.453 144 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 144 C C 2.696 177.656 174.990 -0.050 0.000 1.262 144 C CA 0.328 59.338 59.018 -0.014 0.000 1.718 144 C CB -0.775 26.957 27.740 -0.013 0.000 2.031 144 C HN 0.221 nan 8.230 nan 0.000 0.480 145 M N 0.815 120.379 119.600 -0.060 0.000 2.213 145 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 145 M C 2.047 178.244 176.300 -0.171 0.000 1.062 145 M CA 1.322 56.572 55.300 -0.084 0.000 1.105 145 M CB -1.392 31.175 32.600 -0.056 0.000 1.385 145 M HN 0.334 nan 8.290 nan 0.000 0.417 146 V N 0.154 119.913 119.914 -0.257 0.000 2.427 146 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 146 V C 2.442 178.119 176.094 -0.695 0.000 1.051 146 V CA 1.721 63.701 62.300 -0.534 0.000 1.048 146 V CB -0.897 30.479 31.823 -0.744 0.000 0.666 146 V HN 0.471 nan 8.190 nan 0.000 0.456 147 K N 0.189 120.346 120.400 -0.405 0.000 2.057 147 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 147 K C 2.088 178.644 176.600 -0.073 0.000 1.050 147 K CA 1.411 57.632 56.287 -0.111 0.000 0.935 147 K CB -0.158 32.410 32.500 0.114 0.000 0.715 147 K HN 0.313 nan 8.250 nan 0.000 0.439 148 V N 1.413 121.274 119.914 -0.088 0.000 2.287 148 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 148 V C 1.767 177.811 176.094 -0.083 0.000 1.053 148 V CA 1.407 63.671 62.300 -0.061 0.000 1.027 148 V CB -0.441 31.350 31.823 -0.054 0.000 0.646 148 V HN 0.463 nan 8.190 nan 0.000 0.447 152 A N 1.507 124.306 122.820 -0.034 0.000 1.929 152 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 152 A C 2.214 179.758 177.584 -0.066 0.000 1.176 152 A CA 2.003 54.009 52.037 -0.053 0.000 0.628 152 A CB -0.376 18.585 19.000 -0.064 0.000 0.816 152 A HN 0.264 nan 8.150 nan 0.000 0.444 153 S N -1.952 113.707 115.700 -0.069 0.000 2.458 153 S HA 0.331 4.801 4.470 -0.000 0.000 0.223 153 S C 1.631 176.194 174.600 -0.061 0.000 1.019 153 S CA 1.200 59.355 58.200 -0.076 0.000 0.937 153 S CB -0.485 62.663 63.200 -0.087 0.000 0.788 153 S HN 1.862 nan 8.310 nan 0.000 0.511 154 G N 1.442 110.216 108.800 -0.044 0.000 2.166 154 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 154 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 154 G C 0.325 175.200 174.900 -0.041 0.000 0.986 154 G CA 0.529 45.606 45.100 -0.038 0.000 0.683 154 G HN 1.590 nan 8.290 nan 0.000 0.527 155 V N -2.365 117.523 119.914 -0.044 0.000 3.319 155 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 155 V C -0.952 175.115 176.094 -0.045 0.000 1.094 155 V CA -1.781 60.495 62.300 -0.040 0.000 1.106 155 V CB 0.146 31.943 31.823 -0.044 0.000 1.099 155 V HN 0.106 nan 8.190 nan 0.000 0.476 156 P HA 0.129 nan 4.420 nan 0.000 0.266 156 P C 1.139 178.392 177.300 -0.078 0.000 1.195 156 P CA 0.677 63.747 63.100 -0.051 0.000 0.768 156 P CB 0.430 32.124 31.700 -0.010 0.000 0.838 157 T N -1.508 112.936 114.554 -0.183 0.000 2.897 157 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 157 T C 1.154 175.810 174.700 -0.073 0.000 1.084 157 T CA 1.344 63.268 62.100 -0.294 0.000 1.123 157 T CB -0.771 67.625 68.868 -0.787 0.000 0.865 157 T HN 0.499 nan 8.240 nan 0.000 0.496 158 N N 0.287 118.984 118.700 -0.005 0.000 2.398 158 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 158 N C 1.045 176.669 175.510 0.190 0.000 1.122 158 N CA 0.130 53.238 53.050 0.096 0.000 0.866 158 N CB -0.133 38.406 38.487 0.086 0.000 0.970 158 N HN 0.350 nan 8.380 nan 0.000 0.462 159 M N 0.868 120.544 119.600 0.127 0.000 2.475 159 M HA 0.397 4.877 4.480 -0.000 0.000 0.261 159 M C -0.017 176.193 176.300 -0.151 0.000 1.177 159 M CA -0.213 55.181 55.300 0.157 0.000 0.979 159 M CB -0.124 32.538 32.600 0.102 0.000 1.482 159 M HN 0.149 nan 8.290 nan 0.000 0.484 160 I N 0.639 121.131 120.570 -0.130 0.000 2.722 160 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 160 I C -1.331 174.729 176.117 -0.094 0.000 1.161 160 I CA -0.478 60.668 61.300 -0.256 0.000 1.032 160 I CB 1.944 39.879 38.000 -0.107 0.000 1.244 160 I HN 0.373 nan 8.210 nan 0.000 0.421 161 C N 3.410 122.567 119.300 -0.238 0.000 3.295 161 C HA 0.969 5.429 4.460 -0.000 0.000 0.341 161 C C -0.241 174.675 174.990 -0.123 0.000 1.418 161 C CA -0.254 58.743 59.018 -0.035 0.000 1.240 161 C CB 0.878 28.643 27.740 0.041 0.000 1.562 161 C HN 1.083 nan 8.230 nan 0.000 0.457 162 G N 1.039 109.820 108.800 -0.033 0.000 2.495 162 G HA2 0.616 4.576 3.960 -0.000 0.000 0.318 162 G HA3 0.616 4.576 3.960 -0.000 0.000 0.318 162 G C -0.852 174.031 174.900 -0.028 0.000 1.257 162 G CA -0.437 44.623 45.100 -0.066 0.000 0.962 162 G HN 0.997 nan 8.290 nan 0.000 0.483 163 M N 2.583 122.154 119.600 -0.048 0.000 2.120 163 M HA 0.605 5.085 4.480 -0.000 0.000 0.354 163 M C 0.270 176.504 176.300 -0.110 0.000 1.287 163 M CA -0.279 54.996 55.300 -0.042 0.000 1.103 163 M CB 0.842 33.426 32.600 -0.026 0.000 1.623 163 M HN 0.760 nan 8.290 nan 0.000 0.471 164 A N 3.847 126.593 122.820 -0.125 0.000 1.461 164 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 164 A C 1.479 178.981 177.584 -0.136 0.000 1.769 164 A CA 0.188 52.043 52.037 -0.302 0.000 1.456 164 A CB -0.596 18.170 19.000 -0.390 0.000 1.363 164 A HN 0.753 nan 8.150 nan 0.000 0.395 165 C N 0.829 120.119 119.300 -0.017 0.000 2.419 165 C HA -0.020 4.440 4.460 -0.000 0.000 0.283 165 C C 2.591 177.612 174.990 0.051 0.000 1.373 165 C CA 1.646 60.695 59.018 0.051 0.000 1.781 165 C CB -1.297 26.491 27.740 0.080 0.000 1.886 165 C HN 0.685 nan 8.230 nan 0.000 0.520 166 M N 0.035 119.654 119.600 0.031 0.000 2.175 166 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 166 M C 2.047 178.364 176.300 0.029 0.000 1.063 166 M CA 1.543 56.864 55.300 0.036 0.000 1.119 166 M CB -0.187 32.433 32.600 0.034 0.000 1.377 166 M HN 0.393 nan 8.290 nan 0.000 0.415 167 L N 0.635 121.866 121.223 0.013 0.000 2.027 167 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 167 L C 1.702 178.598 176.870 0.042 0.000 1.074 167 L CA 2.015 56.865 54.840 0.017 0.000 0.745 167 L CB -0.852 41.208 42.059 0.001 0.000 0.898 167 L HN 0.248 nan 8.230 nan 0.000 0.433 168 D N -0.652 119.793 120.400 0.075 0.000 2.144 168 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 168 D C 2.207 178.568 176.300 0.102 0.000 0.984 168 D CA 1.593 55.656 54.000 0.105 0.000 0.834 168 D CB -0.056 40.832 40.800 0.148 0.000 0.955 168 D HN 0.378 nan 8.370 nan 0.000 0.465 169 S N 0.135 115.907 115.700 0.119 0.000 2.402 169 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 169 S C 2.068 176.728 174.600 0.100 0.000 1.021 169 S CA 0.987 59.294 58.200 0.177 0.000 0.974 169 S CB -0.312 62.965 63.200 0.130 0.000 0.800 169 S HN 0.395 nan 8.310 nan 0.000 0.484 170 G N 1.764 110.581 108.800 0.029 0.000 2.402 170 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 170 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 170 G C 1.501 176.332 174.900 -0.116 0.000 1.162 170 G CA 0.335 45.415 45.100 -0.033 0.000 0.777 170 G HN 0.391 nan 8.290 nan 0.000 0.539 171 R N -0.881 119.536 120.500 -0.139 0.000 2.070 171 R HA -0.012 4.328 4.340 -0.000 0.000 0.233 171 R C 2.290 178.292 176.300 -0.497 0.000 1.137 171 R CA 1.158 57.016 56.100 -0.404 0.000 0.945 171 R CB -0.628 29.523 30.300 -0.248 0.000 0.845 171 R HN 0.299 nan 8.270 nan 0.000 0.430 172 F N 2.122 121.906 119.950 -0.277 0.000 2.065 172 F HA -0.222 4.304 4.527 -0.000 0.000 0.298 172 F C 2.089 177.813 175.800 -0.125 0.000 1.112 172 F CA 1.664 59.598 58.000 -0.110 0.000 1.212 172 F CB -0.431 38.560 39.000 -0.016 0.000 0.975 172 F HN -0.117 nan 8.300 nan 0.000 0.476 173 R N -0.596 119.868 120.500 -0.060 0.000 2.096 173 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 173 R C 2.294 178.509 176.300 -0.141 0.000 1.127 173 R CA 1.490 57.495 56.100 -0.159 0.000 0.968 173 R CB -0.383 29.845 30.300 -0.120 0.000 0.861 173 R HN 0.091 nan 8.270 nan 0.000 0.440 174 R N 0.123 120.501 120.500 -0.204 0.000 2.075 174 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 174 R C 1.659 177.929 176.300 -0.050 0.000 1.126 174 R CA 1.612 57.604 56.100 -0.180 0.000 0.963 174 R CB -0.487 29.643 30.300 -0.283 0.000 0.858 174 R HN 0.223 nan 8.270 nan 0.000 0.435 175 Y N -0.682 119.633 120.300 0.025 0.000 2.242 175 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 175 Y C 2.317 178.237 175.900 0.034 0.000 1.137 175 Y CA 0.665 58.796 58.100 0.052 0.000 1.181 175 Y CB -0.857 37.662 38.460 0.098 0.000 0.989 175 Y HN -0.137 nan 8.280 nan 0.000 0.527 176 V N -0.097 119.892 119.914 0.126 0.000 2.358 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 176 V C 2.565 178.639 176.094 -0.032 0.000 1.047 176 V CA 1.565 63.868 62.300 0.005 0.000 1.035 176 V CB -1.351 30.383 31.823 -0.148 0.000 0.658 176 V HN 0.414 nan 8.190 nan 0.000 0.452 177 A N -0.088 122.706 122.820 -0.042 0.000 1.908 177 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 177 A C 1.986 179.568 177.584 -0.004 0.000 1.181 177 A CA 2.110 54.119 52.037 -0.046 0.000 0.627 177 A CB -0.598 18.372 19.000 -0.049 0.000 0.818 177 A HN 0.532 nan 8.150 nan 0.000 0.445 178 D N -0.039 120.385 120.400 0.042 0.000 2.117 178 D HA -0.020 4.620 4.640 -0.000 0.000 0.198 178 D C 2.236 178.566 176.300 0.051 0.000 0.982 178 D CA 1.507 55.543 54.000 0.060 0.000 0.828 178 D CB -0.441 40.424 40.800 0.109 0.000 0.967 178 D HN 0.412 nan 8.370 nan 0.000 0.464 179 A N 0.303 123.157 122.820 0.057 0.000 1.972 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 179 A C 2.207 179.808 177.584 0.029 0.000 1.169 179 A CA 0.896 52.961 52.037 0.047 0.000 0.635 179 A CB -0.487 18.547 19.000 0.056 0.000 0.810 179 A HN 0.241 nan 8.150 nan 0.000 0.446 180 L N -1.301 119.921 121.223 -0.001 0.000 2.554 180 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 180 L C 0.470 177.347 176.870 0.012 0.000 1.104 180 L CA 0.375 55.209 54.840 -0.010 0.000 0.866 180 L CB -0.021 41.970 42.059 -0.114 0.000 1.047 180 L HN 0.276 nan 8.230 nan 0.000 0.468 181 S N 0.336 116.042 115.700 0.010 0.000 3.797 181 S HA -0.102 4.368 4.470 -0.000 0.000 0.374 181 S C -0.109 174.495 174.600 0.007 0.000 0.970 181 S CA 0.615 58.824 58.200 0.015 0.000 1.177 181 S CB -1.731 61.485 63.200 0.027 0.000 0.891 181 S HN 0.386 nan 8.310 nan 0.000 0.491 182 V N -2.331 117.575 119.914 -0.013 0.000 3.141 182 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 182 V C 0.429 176.507 176.094 -0.027 0.000 1.157 182 V CA -0.590 61.699 62.300 -0.020 0.000 1.041 182 V CB 1.905 33.703 31.823 -0.042 0.000 1.071 182 V HN 0.409 nan 8.190 nan 0.000 0.441 183 S N 1.972 117.657 115.700 -0.025 0.000 2.562 183 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 183 S C -1.065 173.509 174.600 -0.043 0.000 1.333 183 S CA -0.473 57.710 58.200 -0.028 0.000 1.052 183 S CB 0.957 64.144 63.200 -0.022 0.000 0.884 183 S HN 0.850 nan 8.310 nan 0.000 0.506 184 P HA -0.068 nan 4.420 nan 0.000 0.226 184 P C 1.209 178.475 177.300 -0.056 0.000 1.153 184 P CA 0.470 63.533 63.100 -0.062 0.000 0.777 184 P CB 0.065 31.727 31.700 -0.063 0.000 0.794 185 R N 1.577 122.052 120.500 -0.042 0.000 2.127 185 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 185 R C 1.149 177.426 176.300 -0.038 0.000 1.134 185 R CA 1.762 57.842 56.100 -0.034 0.000 0.975 185 R CB -1.341 28.944 30.300 -0.024 0.000 0.865 185 R HN 0.029 nan 8.270 nan 0.000 0.447 186 D N -0.232 120.141 120.400 -0.045 0.000 2.358 186 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 186 D C -0.686 175.564 176.300 -0.083 0.000 1.123 186 D CA 0.108 54.078 54.000 -0.050 0.000 0.833 186 D CB 0.642 41.421 40.800 -0.035 0.000 0.946 186 D HN -0.014 nan 8.370 nan 0.000 0.505 187 V N 1.400 121.255 119.914 -0.098 0.000 2.384 187 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 187 V C -0.255 175.765 176.094 -0.123 0.000 1.020 187 V CA -0.725 61.490 62.300 -0.141 0.000 0.850 187 V CB 1.896 33.616 31.823 -0.172 0.000 0.987 187 V HN -0.150 nan 8.190 nan 0.000 0.436 188 Q N 3.551 123.280 119.800 -0.119 0.000 2.372 188 Q HA 0.765 5.105 4.340 -0.000 0.000 0.259 188 Q C -0.287 175.630 176.000 -0.138 0.000 0.993 188 Q CA 0.133 55.883 55.803 -0.088 0.000 0.854 188 Q CB 1.838 30.552 28.738 -0.039 0.000 1.231 188 Q HN 0.943 nan 8.270 nan 0.000 0.462 189 A N 2.158 124.876 122.820 -0.170 0.000 2.422 189 A HA 0.867 5.187 4.320 -0.000 0.000 0.302 189 A C -0.750 176.841 177.584 0.012 0.000 1.041 189 A CA -0.616 51.245 52.037 -0.293 0.000 0.708 189 A CB 1.592 20.050 19.000 -0.903 0.000 1.257 189 A HN 0.504 nan 8.150 nan 0.000 0.414 190 T N 1.234 115.909 114.554 0.202 0.000 2.861 190 T HA 0.586 4.936 4.350 -0.000 0.000 0.287 190 T C -0.834 174.071 174.700 0.341 0.000 1.003 190 T CA -0.377 61.867 62.100 0.240 0.000 0.977 190 T CB 1.558 70.487 68.868 0.101 0.000 0.996 190 T HN 0.549 nan 8.240 nan 0.000 0.448 191 V N 4.749 124.799 119.914 0.227 0.000 2.495 191 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 191 V C 0.012 176.175 176.094 0.116 0.000 1.031 191 V CA -0.795 61.583 62.300 0.131 0.000 0.871 191 V CB 1.175 33.046 31.823 0.081 0.000 0.988 191 V HN 0.822 nan 8.190 nan 0.000 0.432 192 I N 1.585 122.225 120.570 0.116 0.000 3.170 192 I HA 1.091 5.261 4.170 -0.000 0.000 0.312 192 I C 0.455 176.693 176.117 0.202 0.000 1.085 192 I CA -0.403 60.987 61.300 0.149 0.000 0.999 192 I CB 2.172 40.241 38.000 0.116 0.000 1.233 192 I HN 0.911 nan 8.210 nan 0.000 0.467 193 G N 1.680 110.640 108.800 0.267 0.000 2.472 193 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.205 193 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.205 193 G C -0.515 174.415 174.900 0.051 0.000 1.270 193 G CA -0.325 44.854 45.100 0.132 0.000 0.974 193 G HN 0.868 nan 8.290 nan 0.000 0.542 194 T N 0.525 115.063 114.554 -0.026 0.000 2.806 194 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 194 T C 0.152 174.888 174.700 0.059 0.000 0.966 194 T CA 0.124 62.228 62.100 0.007 0.000 1.060 194 T CB 1.194 70.030 68.868 -0.055 0.000 0.927 194 T HN 0.820 nan 8.240 nan 0.000 0.485 195 H N 1.872 120.940 119.070 -0.003 0.000 3.145 195 H HA 0.489 5.045 4.556 0.000 0.000 0.263 195 H C 0.557 175.878 175.328 -0.012 0.000 1.057 195 H CA 1.250 57.303 56.048 0.008 0.000 1.477 195 H CB -0.589 29.188 29.762 0.025 0.000 1.529 195 H HN 0.932 nan 8.280 nan 0.000 0.508 196 G N 3.436 112.078 108.800 -0.264 0.000 2.323 196 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.291 196 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.291 196 G C -0.205 174.603 174.900 -0.153 0.000 1.278 196 G CA -0.265 44.686 45.100 -0.249 0.000 0.860 196 G HN 0.401 nan 8.290 nan 0.000 0.504 197 D N -0.589 119.742 120.400 -0.116 0.000 2.351 197 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 197 D C 1.796 178.061 176.300 -0.057 0.000 0.968 197 D CA 1.049 55.009 54.000 -0.068 0.000 0.899 197 D CB -0.102 40.665 40.800 -0.055 0.000 0.907 197 D HN 0.302 nan 8.370 nan 0.000 0.514 198 C N 1.034 120.294 119.300 -0.068 0.000 2.754 198 C HA 0.252 4.712 4.460 -0.000 0.000 0.276 198 C C 1.217 176.180 174.990 -0.046 0.000 1.264 198 C CA -0.783 58.200 59.018 -0.059 0.000 1.700 198 C CB -1.771 25.923 27.740 -0.077 0.000 1.885 198 C HN 0.334 nan 8.230 nan 0.000 0.607 199 M N 0.040 119.618 119.600 -0.037 0.000 2.245 199 M HA 0.308 4.788 4.480 -0.000 0.000 0.312 199 M C -0.697 175.603 176.300 -0.000 0.000 1.070 199 M CA 1.113 56.411 55.300 -0.003 0.000 1.162 199 M CB 0.287 32.895 32.600 0.013 0.000 1.448 199 M HN -0.090 nan 8.290 nan 0.000 0.446 200 V N 2.871 122.807 119.914 0.036 0.000 2.284 200 V HA 0.388 4.508 4.120 -0.000 0.000 0.274 200 V C -2.397 173.704 176.094 0.011 0.000 1.023 200 V CA -1.537 60.788 62.300 0.042 0.000 0.808 200 V CB 0.656 32.553 31.823 0.125 0.000 1.035 200 V HN 0.730 nan 8.190 nan 0.000 0.445 201 P HA 0.290 nan 4.420 nan 0.000 0.281 201 P C -0.241 177.088 177.300 0.048 0.000 1.286 201 P CA -0.087 62.850 63.100 -0.271 0.000 0.772 201 P CB 0.556 31.782 31.700 -0.791 0.000 0.862 202 L N 4.377 125.778 121.223 0.296 0.000 2.395 202 L HA 0.060 4.400 4.340 -0.000 0.000 0.268 202 L C 1.621 178.755 176.870 0.439 0.000 1.223 202 L CA -0.346 54.706 54.840 0.353 0.000 1.093 202 L CB 0.013 42.290 42.059 0.363 0.000 1.349 202 L HN 0.242 nan 8.230 nan 0.000 0.427 203 V N 1.813 121.947 119.914 0.367 0.000 2.332 203 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 203 V C 2.580 178.774 176.094 0.168 0.000 1.055 203 V CA 1.968 64.461 62.300 0.322 0.000 1.038 203 V CB -0.615 31.347 31.823 0.232 0.000 0.651 203 V HN 0.821 nan 8.190 nan 0.000 0.450 204 R N -1.074 119.491 120.500 0.108 0.000 2.193 204 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 204 R C 1.624 177.847 176.300 -0.129 0.000 1.110 204 R CA 1.471 57.545 56.100 -0.044 0.000 0.988 204 R CB -0.116 30.103 30.300 -0.135 0.000 0.871 204 R HN 0.564 nan 8.270 nan 0.000 0.458 205 Y N 0.006 120.345 120.300 0.065 0.000 2.532 205 Y HA 0.267 4.817 4.550 -0.000 0.000 0.283 205 Y C 0.028 175.927 175.900 -0.001 0.000 1.181 205 Y CA -0.351 57.773 58.100 0.040 0.000 1.256 205 Y CB 0.323 38.816 38.460 0.054 0.000 1.112 205 Y HN -0.063 nan 8.280 nan 0.000 0.521 206 I N 1.425 122.040 120.570 0.075 0.000 2.496 206 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 206 I C 0.462 176.553 176.117 -0.044 0.000 1.080 206 I CA 0.071 61.334 61.300 -0.062 0.000 1.404 206 I CB 0.704 38.609 38.000 -0.158 0.000 1.403 206 I HN 0.107 nan 8.210 nan 0.000 0.539 207 T N 2.142 116.657 114.554 -0.065 0.000 2.906 207 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 207 T C 0.216 174.847 174.700 -0.115 0.000 1.075 207 T CA -0.727 61.346 62.100 -0.044 0.000 1.005 207 T CB 2.234 71.111 68.868 0.015 0.000 1.136 207 T HN 0.191 nan 8.240 nan 0.000 0.498 208 V N 0.275 120.120 119.914 -0.114 0.000 3.359 208 V HA 0.238 4.358 4.120 -0.000 0.000 0.245 208 V C -1.255 174.830 176.094 -0.016 0.000 1.247 208 V CA -0.188 62.009 62.300 -0.171 0.000 1.145 208 V CB -1.173 30.374 31.823 -0.459 0.000 0.906 208 V HN 0.697 nan 8.190 nan 0.000 0.464 209 P HA 0.086 nan 4.420 nan 0.000 0.313 209 P C 0.622 178.057 177.300 0.226 0.000 1.332 209 P CA 0.121 63.295 63.100 0.123 0.000 0.777 209 P CB 0.057 31.799 31.700 0.070 0.000 1.599 210 Q N -2.399 117.481 119.800 0.133 0.000 2.000 210 Q HA -0.351 3.989 4.340 -0.000 0.000 0.158 210 Q C 1.619 177.668 176.000 0.082 0.000 2.328 210 Q CA 2.542 58.397 55.803 0.087 0.000 1.025 210 Q CB -1.772 26.990 28.738 0.040 0.000 1.031 210 Q HN 0.277 nan 8.270 nan 0.000 0.714 211 K N -0.046 120.398 120.400 0.074 0.000 2.148 211 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 211 K C 1.322 177.846 176.600 -0.126 0.000 1.050 211 K CA 1.555 57.807 56.287 -0.058 0.000 0.942 211 K CB -0.338 32.070 32.500 -0.154 0.000 0.724 211 K HN 0.344 nan 8.250 nan 0.000 0.446 212 F N 0.119 120.069 119.950 -0.001 0.000 2.325 212 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 212 F C 1.772 177.575 175.800 0.006 0.000 1.090 212 F CA 0.697 58.698 58.000 0.002 0.000 1.392 212 F CB -0.168 38.833 39.000 0.001 0.000 1.053 212 F HN -0.052 nan 8.300 nan 0.000 0.521 213 I N -0.083 120.586 120.570 0.166 0.000 2.233 213 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 213 I C 2.229 178.376 176.117 0.051 0.000 1.093 213 I CA 1.301 62.660 61.300 0.098 0.000 1.380 213 I CB -0.466 37.582 38.000 0.079 0.000 1.067 213 I HN 0.025 nan 8.210 nan 0.000 0.413 214 K N 0.635 121.050 120.400 0.025 0.000 2.097 214 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 214 K C 1.347 177.938 176.600 -0.015 0.000 1.049 214 K CA 1.426 57.712 56.287 -0.002 0.000 0.933 214 K CB -0.187 32.301 32.500 -0.020 0.000 0.717 214 K HN 0.252 nan 8.250 nan 0.000 0.442 215 D N -0.025 120.354 120.400 -0.036 0.000 2.378 215 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 215 D C 0.867 177.165 176.300 -0.003 0.000 1.012 215 D CA 0.825 54.797 54.000 -0.047 0.000 0.905 215 D CB 0.044 40.773 40.800 -0.117 0.000 0.895 215 D HN 0.353 nan 8.370 nan 0.000 0.532 219 V N 1.219 121.196 119.914 0.105 0.000 3.087 219 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 219 V C -0.464 175.674 176.094 0.073 0.000 1.187 219 V CA 0.529 62.877 62.300 0.081 0.000 0.999 219 V CB 2.452 34.320 31.823 0.076 0.000 1.049 219 V HN 0.611 nan 8.190 nan 0.000 0.431 220 T N 0.953 115.542 114.554 0.059 0.000 2.944 220 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 220 T C 0.768 175.501 174.700 0.055 0.000 1.010 220 T CA -0.222 61.909 62.100 0.052 0.000 1.025 220 T CB 1.600 70.492 68.868 0.040 0.000 1.079 220 T HN 0.735 nan 8.240 nan 0.000 0.516 221 E N 0.252 120.481 120.200 0.049 0.000 2.110 221 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 221 E C 1.974 178.605 176.600 0.052 0.000 0.988 221 E CA 0.964 57.395 56.400 0.052 0.000 0.804 221 E CB -0.061 29.664 29.700 0.042 0.000 0.745 221 E HN 0.715 nan 8.360 nan 0.000 0.458 222 K N 1.116 121.541 120.400 0.042 0.000 2.057 222 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 222 K C 1.136 177.763 176.600 0.045 0.000 1.049 222 K CA 0.798 57.108 56.287 0.038 0.000 0.931 222 K CB 0.137 32.653 32.500 0.027 0.000 0.714 222 K HN 0.034 nan 8.250 nan 0.000 0.440 226 E N 1.424 121.684 120.200 0.100 0.000 2.106 226 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 226 E C 1.543 178.186 176.600 0.072 0.000 0.984 226 E CA 1.373 57.822 56.400 0.082 0.000 0.806 226 E CB 0.164 29.897 29.700 0.056 0.000 0.750 226 E HN 0.508 nan 8.360 nan 0.000 0.458 227 E N 0.278 120.516 120.200 0.064 0.000 2.150 227 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 227 E C 2.203 178.852 176.600 0.081 0.000 0.985 227 E CA 0.559 56.986 56.400 0.045 0.000 0.814 227 E CB -0.072 29.639 29.700 0.018 0.000 0.752 227 E HN 0.243 nan 8.360 nan 0.000 0.466 228 I N 1.079 121.731 120.570 0.137 0.000 2.315 228 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 228 I C 2.498 178.755 176.117 0.232 0.000 1.117 228 I CA 0.775 62.213 61.300 0.231 0.000 1.404 228 I CB -0.193 37.997 38.000 0.316 0.000 1.071 228 I HN 0.083 nan 8.210 nan 0.000 0.419 229 A N 0.318 123.226 122.820 0.146 0.000 1.902 229 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 229 A C 2.193 179.758 177.584 -0.031 0.000 1.181 229 A CA 1.984 53.986 52.037 -0.060 0.000 0.623 229 A CB -0.484 18.493 19.000 -0.039 0.000 0.818 229 A HN 0.392 nan 8.150 nan 0.000 0.443 230 E N -0.356 119.865 120.200 0.035 0.000 2.072 230 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 230 E C 1.802 178.460 176.600 0.096 0.000 0.985 230 E CA 1.848 58.271 56.400 0.039 0.000 0.801 230 E CB -0.636 29.081 29.700 0.028 0.000 0.750 230 E HN 0.807 nan 8.360 nan 0.000 0.452 231 H N -1.165 117.893 119.070 -0.020 0.000 2.352 231 H HA -0.115 4.441 4.556 0.000 0.000 0.299 231 H C 1.584 176.973 175.328 0.101 0.000 1.097 231 H CA 1.663 57.684 56.048 -0.044 0.000 1.311 231 H CB 0.205 29.811 29.762 -0.259 0.000 1.377 231 H HN 0.213 nan 8.280 nan 0.000 0.504 232 T N 0.756 115.435 114.554 0.208 0.000 2.684 232 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 232 T C 1.851 176.590 174.700 0.066 0.000 1.036 232 T CA 1.626 63.807 62.100 0.135 0.000 1.148 232 T CB -0.097 68.726 68.868 -0.074 0.000 0.863 232 T HN 0.410 nan 8.240 nan 0.000 0.436 233 K N 0.914 121.330 120.400 0.026 0.000 2.097 233 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 233 K C 2.120 178.753 176.600 0.056 0.000 1.049 233 K CA 1.396 57.692 56.287 0.015 0.000 0.933 233 K CB -0.252 32.245 32.500 -0.007 0.000 0.717 233 K HN 0.416 nan 8.250 nan 0.000 0.442 234 V N -2.424 117.552 119.914 0.102 0.000 3.514 234 V HA 0.148 4.268 4.120 -0.000 0.000 0.301 234 V C 1.435 177.627 176.094 0.164 0.000 1.346 234 V CA 0.211 62.586 62.300 0.125 0.000 1.156 234 V CB 0.628 32.516 31.823 0.108 0.000 1.029 234 V HN 0.012 nan 8.190 nan 0.000 0.428 235 S N 2.134 117.937 115.700 0.172 0.000 2.382 235 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 235 S C 2.042 176.716 174.600 0.123 0.000 1.027 235 S CA 1.903 60.204 58.200 0.167 0.000 0.991 235 S CB -0.586 62.700 63.200 0.144 0.000 0.823 235 S HN 0.822 nan 8.310 nan 0.000 0.469 236 G N 1.128 110.008 108.800 0.134 0.000 2.418 236 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 236 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 236 G C 1.413 176.289 174.900 -0.040 0.000 1.158 236 G CA 0.927 46.093 45.100 0.111 0.000 0.771 236 G HN 0.565 nan 8.290 nan 0.000 0.545 237 G N 0.174 109.035 108.800 0.101 0.000 2.421 237 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 237 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 237 G C 1.490 176.366 174.900 -0.039 0.000 1.143 237 G CA 1.061 46.175 45.100 0.022 0.000 0.784 237 G HN 0.545 nan 8.290 nan 0.000 0.541 238 E N 0.098 120.315 120.200 0.028 0.000 2.077 238 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 238 E C 2.358 178.950 176.600 -0.012 0.000 0.989 238 E CA 0.695 57.116 56.400 0.034 0.000 0.800 238 E CB -0.179 29.589 29.700 0.112 0.000 0.746 238 E HN 0.498 nan 8.360 nan 0.000 0.452 239 I N 0.309 120.859 120.570 -0.033 0.000 2.353 239 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 239 I C 2.352 178.386 176.117 -0.139 0.000 1.119 239 I CA 0.417 61.682 61.300 -0.059 0.000 1.417 239 I CB -0.007 37.968 38.000 -0.042 0.000 1.078 239 I HN 0.062 nan 8.210 nan 0.000 0.421 240 V N 0.647 120.393 119.914 -0.281 0.000 2.332 240 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 240 V C 1.856 177.812 176.094 -0.231 0.000 1.055 240 V CA 1.321 63.379 62.300 -0.404 0.000 1.038 240 V CB -0.667 30.628 31.823 -0.880 0.000 0.651 240 V HN 0.380 nan 8.190 nan 0.000 0.450 241 R N 0.454 120.861 120.500 -0.156 0.000 4.432 241 R HA 0.022 4.362 4.340 -0.000 0.000 0.165 241 R C 1.140 177.407 176.300 -0.055 0.000 1.929 241 R CA 0.541 56.594 56.100 -0.079 0.000 1.469 241 R CB -0.564 29.713 30.300 -0.038 0.000 1.368 241 R HN 0.509 nan 8.270 nan 0.000 0.811 242 G N 0.577 109.346 108.800 -0.051 0.000 2.884 242 G HA2 0.040 4.000 3.960 -0.000 0.000 0.198 242 G HA3 0.040 4.000 3.960 -0.000 0.000 0.198 242 G C -0.163 174.705 174.900 -0.053 0.000 1.083 242 G CA -0.062 45.012 45.100 -0.043 0.000 0.740 242 G HN 0.419 nan 8.290 nan 0.000 0.690 243 Q N -0.424 119.346 119.800 -0.051 0.000 2.372 243 Q HA 0.516 4.856 4.340 -0.000 0.000 0.273 243 Q C 0.127 176.088 176.000 -0.066 0.000 1.078 243 Q CA -0.299 55.471 55.803 -0.055 0.000 0.806 243 Q CB 2.849 31.563 28.738 -0.041 0.000 1.332 243 Q HN 0.659 nan 8.270 nan 0.000 0.435 244 G N 1.422 110.175 108.800 -0.079 0.000 2.750 244 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 244 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 244 G C -0.385 174.443 174.900 -0.119 0.000 1.367 244 G CA -0.186 44.867 45.100 -0.077 0.000 0.871 244 G HN 0.904 nan 8.290 nan 0.000 0.560 245 S N -1.009 114.653 115.700 -0.063 0.000 2.806 245 S HA 0.930 5.400 4.470 -0.000 0.000 0.306 245 S C 0.440 175.078 174.600 0.063 0.000 1.167 245 S CA 0.349 58.493 58.200 -0.093 0.000 0.847 245 S CB 1.263 64.395 63.200 -0.113 0.000 1.216 245 S HN 2.552 nan 8.310 nan 0.000 0.532 246 A N 0.383 123.220 122.820 0.028 0.000 2.561 246 A HA 0.449 4.769 4.320 -0.000 0.000 0.234 246 A C 0.160 177.819 177.584 0.126 0.000 1.055 246 A CA 0.517 52.577 52.037 0.039 0.000 0.756 246 A CB -0.791 18.225 19.000 0.028 0.000 0.986 246 A HN 1.601 nan 8.150 nan 0.000 0.505 247 Y N -1.689 118.550 120.300 -0.101 0.000 2.450 247 Y HA 0.218 4.768 4.550 -0.000 0.000 0.279 247 Y C 1.389 177.207 175.900 -0.137 0.000 1.106 247 Y CA -0.106 57.901 58.100 -0.155 0.000 1.143 247 Y CB -0.365 37.940 38.460 -0.259 0.000 1.328 247 Y HN 0.486 nan 8.280 nan 0.000 0.553 248 Y N 1.608 121.762 120.300 -0.243 0.000 2.163 248 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 248 Y C 2.785 178.668 175.900 -0.029 0.000 1.136 248 Y CA 1.716 59.747 58.100 -0.115 0.000 1.147 248 Y CB -0.296 38.037 38.460 -0.211 0.000 0.987 248 Y HN 0.289 nan 8.280 nan 0.000 0.509 249 A N -0.130 122.759 122.820 0.114 0.000 1.929 249 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 249 A C -0.424 177.196 177.584 0.061 0.000 1.176 249 A CA 1.021 53.100 52.037 0.069 0.000 0.628 249 A CB -1.628 17.392 19.000 0.034 0.000 0.816 249 A HN 0.252 nan 8.150 nan 0.000 0.444 250 P HA -0.125 nan 4.420 nan 0.000 0.216 250 P C 1.826 179.163 177.300 0.062 0.000 1.153 250 P CA 2.004 65.136 63.100 0.053 0.000 0.848 250 P CB -0.077 31.663 31.700 0.066 0.000 0.787 251 A N 0.038 122.910 122.820 0.087 0.000 1.877 251 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 251 A C 2.322 179.961 177.584 0.092 0.000 1.186 251 A CA 2.200 54.295 52.037 0.097 0.000 0.620 251 A CB -1.659 17.420 19.000 0.133 0.000 0.822 251 A HN 0.184 nan 8.150 nan 0.000 0.443 252 A N -0.666 122.211 122.820 0.096 0.000 1.972 252 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 252 A C 2.421 180.040 177.584 0.058 0.000 1.169 252 A CA 2.045 54.127 52.037 0.076 0.000 0.635 252 A CB -0.729 18.312 19.000 0.068 0.000 0.810 252 A HN 0.455 nan 8.150 nan 0.000 0.446 253 S N -0.179 115.552 115.700 0.052 0.000 2.355 253 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 253 S C 2.341 176.972 174.600 0.053 0.000 1.031 253 S CA 1.085 59.311 58.200 0.043 0.000 0.993 253 S CB -0.448 62.769 63.200 0.028 0.000 0.859 253 S HN 0.790 nan 8.310 nan 0.000 0.453 254 A N 1.046 123.897 122.820 0.053 0.000 1.902 254 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 254 A C 2.296 179.929 177.584 0.082 0.000 1.181 254 A CA 1.386 53.459 52.037 0.060 0.000 0.623 254 A CB -0.799 18.229 19.000 0.047 0.000 0.818 254 A HN 0.345 nan 8.150 nan 0.000 0.443 255 V N -0.289 119.672 119.914 0.078 0.000 2.548 255 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 255 V C 2.991 179.134 176.094 0.082 0.000 1.055 255 V CA 1.602 63.952 62.300 0.084 0.000 1.065 255 V CB -1.018 30.849 31.823 0.074 0.000 0.681 255 V HN 0.606 nan 8.190 nan 0.000 0.462 256 A N -0.398 122.464 122.820 0.070 0.000 1.902 256 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 256 A C 2.229 179.863 177.584 0.084 0.000 1.181 256 A CA 2.168 54.243 52.037 0.062 0.000 0.623 256 A CB -0.441 18.588 19.000 0.048 0.000 0.818 256 A HN 0.491 nan 8.150 nan 0.000 0.443 257 M N -0.612 119.051 119.600 0.106 0.000 2.099 257 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 257 M C 2.534 178.957 176.300 0.206 0.000 1.067 257 M CA 1.444 56.836 55.300 0.153 0.000 1.124 257 M CB -0.377 32.324 32.600 0.169 0.000 1.353 257 M HN 0.458 nan 8.290 nan 0.000 0.410 258 A N -0.273 122.672 122.820 0.208 0.000 1.933 258 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 258 A C 2.176 179.883 177.584 0.205 0.000 1.175 258 A CA 2.190 54.382 52.037 0.259 0.000 0.628 258 A CB -1.131 17.994 19.000 0.209 0.000 0.814 258 A HN 0.470 nan 8.150 nan 0.000 0.444 259 T N -0.824 113.804 114.554 0.123 0.000 2.867 259 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 259 T C 2.206 176.927 174.700 0.035 0.000 1.057 259 T CA 1.506 63.645 62.100 0.066 0.000 1.136 259 T CB -0.218 68.676 68.868 0.044 0.000 0.874 259 T HN 0.489 nan 8.240 nan 0.000 0.466 260 S N 0.345 116.078 115.700 0.054 0.000 2.402 260 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 260 S C 1.650 176.244 174.600 -0.011 0.000 1.021 260 S CA 0.676 58.889 58.200 0.021 0.000 0.974 260 S CB -0.415 62.811 63.200 0.043 0.000 0.800 260 S HN 0.495 nan 8.310 nan 0.000 0.484 261 F N 2.087 121.936 119.950 -0.169 0.000 2.074 261 F HA 0.134 4.661 4.527 -0.000 0.000 0.293 261 F C 1.731 177.416 175.800 -0.191 0.000 1.116 261 F CA 1.326 59.132 58.000 -0.323 0.000 1.212 261 F CB -0.657 37.959 39.000 -0.640 0.000 0.998 261 F HN 0.140 nan 8.300 nan 0.000 0.471 262 L N 0.410 121.458 121.223 -0.292 0.000 2.127 262 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 262 L C 1.241 177.940 176.870 -0.284 0.000 1.089 262 L CA 1.319 55.946 54.840 -0.355 0.000 0.757 262 L CB -0.714 41.305 42.059 -0.067 0.000 0.899 262 L HN 0.227 nan 8.230 nan 0.000 0.434 263 N N -0.570 118.019 118.700 -0.184 0.000 2.235 263 N HA -0.013 4.727 4.740 -0.000 0.000 0.209 263 N C -0.173 175.252 175.510 -0.141 0.000 1.122 263 N CA 0.155 53.123 53.050 -0.137 0.000 0.845 263 N CB 0.109 38.550 38.487 -0.076 0.000 1.004 263 N HN 0.110 nan 8.380 nan 0.000 0.499 264 D N 1.474 121.757 120.400 -0.196 0.000 2.735 264 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 264 D C 0.533 176.781 176.300 -0.087 0.000 1.175 264 D CA 0.638 54.545 54.000 -0.155 0.000 0.683 264 D CB -0.773 39.936 40.800 -0.151 0.000 1.008 264 D HN 0.414 nan 8.370 nan 0.000 0.416 265 E N 0.749 120.910 120.200 -0.065 0.000 2.230 265 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 265 E C 0.752 177.338 176.600 -0.024 0.000 0.987 265 E CA 0.538 56.916 56.400 -0.037 0.000 0.841 265 E CB 0.048 29.734 29.700 -0.023 0.000 0.783 265 E HN 0.459 nan 8.360 nan 0.000 0.481 266 K N 0.926 121.314 120.400 -0.020 0.000 3.117 266 K HA -0.190 4.130 4.320 -0.000 0.000 0.269 266 K C -0.487 176.115 176.600 0.004 0.000 1.098 266 K CA 0.265 56.548 56.287 -0.007 0.000 0.785 266 K CB -1.390 31.104 32.500 -0.010 0.000 1.242 266 K HN 0.140 nan 8.250 nan 0.000 0.491 267 R N 0.274 120.780 120.500 0.010 0.000 2.641 267 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 267 R C 0.357 176.672 176.300 0.025 0.000 1.074 267 R CA -0.393 55.716 56.100 0.016 0.000 1.133 267 R CB 0.777 31.089 30.300 0.021 0.000 1.029 267 R HN -0.072 nan 8.270 nan 0.000 0.488 268 V N 5.076 125.003 119.914 0.022 0.000 2.334 268 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 268 V C 0.067 176.180 176.094 0.031 0.000 1.040 268 V CA -0.070 62.245 62.300 0.024 0.000 0.866 268 V CB 0.362 32.194 31.823 0.014 0.000 1.019 268 V HN 0.528 nan 8.190 nan 0.000 0.468 269 I N 7.284 127.881 120.570 0.045 0.000 2.447 269 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 269 I C -2.610 173.544 176.117 0.062 0.000 1.023 269 I CA -2.174 59.157 61.300 0.053 0.000 1.083 269 I CB 2.874 40.913 38.000 0.065 0.000 1.245 269 I HN 0.385 nan 8.210 nan 0.000 0.434 270 P HA 0.190 nan 4.420 nan 0.000 0.271 270 P C -0.955 176.391 177.300 0.076 0.000 1.216 270 P CA -0.224 62.916 63.100 0.067 0.000 0.771 270 P CB 0.523 32.263 31.700 0.067 0.000 0.864 271 C N -0.473 118.882 119.300 0.091 0.000 3.306 271 C HA 0.618 5.078 4.460 -0.000 0.000 0.335 271 C C -0.100 174.962 174.990 0.121 0.000 1.382 271 C CA -0.926 58.147 59.018 0.092 0.000 1.254 271 C CB 1.162 28.961 27.740 0.099 0.000 1.555 271 C HN 0.441 nan 8.230 nan 0.000 0.463 272 S N 0.775 116.549 115.700 0.124 0.000 2.430 272 S HA 0.583 5.053 4.470 -0.000 0.000 0.282 272 S C -0.075 174.714 174.600 0.315 0.000 1.186 272 S CA -0.040 58.276 58.200 0.192 0.000 1.060 272 S CB -0.654 62.636 63.200 0.151 0.000 0.966 272 S HN 1.886 nan 8.310 nan 0.000 0.501 273 V N 4.070 124.158 119.914 0.290 0.000 3.001 273 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 273 V C -0.665 175.358 176.094 -0.119 0.000 1.099 273 V CA -1.372 61.072 62.300 0.240 0.000 0.989 273 V CB 1.065 32.976 31.823 0.146 0.000 1.040 273 V HN 0.751 nan 8.190 nan 0.000 0.434 274 Y N 1.762 121.709 120.300 -0.590 0.000 2.544 274 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 274 Y C 0.318 175.970 175.900 -0.413 0.000 1.136 274 Y CA 0.059 57.554 58.100 -1.008 0.000 1.417 274 Y CB 0.309 38.339 38.460 -0.716 0.000 1.229 274 Y HN 0.898 nan 8.280 nan 0.000 0.532 275 C N 6.991 125.822 119.300 -0.782 0.000 2.369 275 C HA 0.243 4.703 4.460 -0.000 0.000 0.358 275 C C 0.590 175.299 174.990 -0.468 0.000 1.274 275 C CA -0.842 57.921 59.018 -0.426 0.000 1.935 275 C CB 0.011 27.589 27.740 -0.271 0.000 2.431 275 C HN 0.829 nan 8.230 nan 0.000 0.545 276 N N 1.273 119.877 118.700 -0.160 0.000 2.467 276 N HA 0.247 4.987 4.740 -0.000 0.000 0.278 276 N C 1.024 176.505 175.510 -0.048 0.000 1.306 276 N CA 0.645 53.665 53.050 -0.050 0.000 0.905 276 N CB 1.010 39.535 38.487 0.064 0.000 1.236 276 N HN 1.126 nan 8.380 nan 0.000 0.509 277 G N 0.609 109.368 108.800 -0.070 0.000 2.192 277 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.193 277 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.193 277 G C -0.202 174.669 174.900 -0.048 0.000 0.999 277 G CA -0.565 44.509 45.100 -0.044 0.000 0.659 277 G HN 0.273 nan 8.290 nan 0.000 0.503 278 E N -0.169 119.998 120.200 -0.056 0.000 2.415 278 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 278 E C 0.608 177.222 176.600 0.023 0.000 0.995 278 E CA -0.058 56.265 56.400 -0.128 0.000 0.915 278 E CB -0.146 29.501 29.700 -0.088 0.000 0.951 278 E HN 0.483 nan 8.360 nan 0.000 0.449 279 Y N 1.303 121.612 120.300 0.015 0.000 4.324 279 Y HA -0.305 4.245 4.550 0.000 0.000 0.224 279 Y C 1.356 177.293 175.900 0.061 0.000 1.113 279 Y CA 0.627 58.761 58.100 0.057 0.000 1.887 279 Y CB -1.821 36.736 38.460 0.162 0.000 1.602 279 Y HN 0.889 nan 8.280 nan 0.000 0.654 280 G N -0.304 108.561 108.800 0.108 0.000 2.153 280 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 280 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 280 G C -0.008 174.928 174.900 0.061 0.000 0.994 280 G CA 0.207 45.348 45.100 0.069 0.000 0.698 280 G HN 0.465 nan 8.290 nan 0.000 0.521 281 L N -0.088 121.183 121.223 0.079 0.000 2.292 281 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 281 L C 0.551 177.384 176.870 -0.061 0.000 1.065 281 L CA -0.271 54.587 54.840 0.029 0.000 0.806 281 L CB 1.270 43.377 42.059 0.081 0.000 1.175 281 L HN 0.071 nan 8.230 nan 0.000 0.431 282 K N 1.945 122.287 120.400 -0.097 0.000 2.477 282 K HA 0.418 4.738 4.320 -0.000 0.000 0.255 282 K C -1.118 175.362 176.600 -0.201 0.000 0.952 282 K CA -1.037 55.152 56.287 -0.163 0.000 0.826 282 K CB 2.192 34.641 32.500 -0.084 0.000 1.331 282 K HN 0.565 nan 8.250 nan 0.000 0.437 286 F N 1.524 121.442 119.950 -0.054 0.000 2.508 286 F HA 0.917 5.444 4.527 -0.000 0.000 0.325 286 F C -0.354 175.443 175.800 -0.004 0.000 1.090 286 F CA -0.683 57.311 58.000 -0.010 0.000 0.945 286 F CB 2.040 41.054 39.000 0.023 0.000 1.156 286 F HN 0.624 nan 8.300 nan 0.000 0.463 287 I N 0.118 120.791 120.570 0.173 0.000 2.984 287 I HA 0.554 4.723 4.170 -0.000 0.000 0.303 287 I C -0.477 175.738 176.117 0.164 0.000 1.381 287 I CA -0.782 60.596 61.300 0.131 0.000 0.988 287 I CB 2.164 40.207 38.000 0.071 0.000 1.307 287 I HN 0.622 nan 8.210 nan 0.000 0.460 288 G N 5.776 114.667 108.800 0.153 0.000 2.354 288 G HA2 0.526 4.486 3.960 -0.000 0.000 0.266 288 G HA3 0.526 4.486 3.960 -0.000 0.000 0.266 288 G C -1.031 173.978 174.900 0.181 0.000 1.242 288 G CA -0.006 45.186 45.100 0.154 0.000 0.923 288 G HN 0.461 nan 8.290 nan 0.000 0.476 289 L N 3.095 124.407 121.223 0.148 0.000 2.469 289 L HA 0.400 4.740 4.340 -0.000 0.000 0.256 289 L C -2.522 174.399 176.870 0.086 0.000 1.006 289 L CA -2.379 52.538 54.840 0.128 0.000 0.832 289 L CB 3.133 45.281 42.059 0.149 0.000 1.421 289 L HN 0.261 nan 8.230 nan 0.000 0.410 290 P HA 0.293 nan 4.420 nan 0.000 0.271 290 P C -1.209 176.116 177.300 0.041 0.000 1.220 290 P CA 0.025 63.144 63.100 0.031 0.000 0.768 290 P CB 1.054 32.747 31.700 -0.013 0.000 0.848 291 A N 2.858 125.710 122.820 0.052 0.000 2.566 291 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 291 A C -1.241 176.377 177.584 0.056 0.000 1.112 291 A CA -0.622 51.452 52.037 0.061 0.000 0.707 291 A CB 1.244 20.299 19.000 0.092 0.000 1.302 291 A HN 0.273 nan 8.150 nan 0.000 0.409 292 V N 1.625 121.572 119.914 0.054 0.000 2.370 292 V HA 0.399 4.519 4.120 -0.000 0.000 0.283 292 V C -0.468 175.662 176.094 0.060 0.000 1.023 292 V CA -0.093 62.234 62.300 0.046 0.000 0.857 292 V CB 1.049 32.890 31.823 0.030 0.000 0.985 292 V HN 0.621 nan 8.190 nan 0.000 0.443 293 I N 4.601 125.206 120.570 0.058 0.000 2.330 293 I HA 0.712 4.882 4.170 -0.000 0.000 0.289 293 I C 0.740 176.866 176.117 0.015 0.000 1.001 293 I CA 0.085 61.420 61.300 0.057 0.000 1.193 293 I CB 1.522 39.575 38.000 0.090 0.000 1.345 293 I HN 0.755 nan 8.210 nan 0.000 0.461 294 G N 3.005 111.805 108.800 -0.001 0.000 3.135 294 G HA2 0.430 4.390 3.960 -0.000 0.000 0.278 294 G HA3 0.430 4.390 3.960 -0.000 0.000 0.278 294 G C 0.713 175.570 174.900 -0.071 0.000 1.302 294 G CA -0.143 44.934 45.100 -0.038 0.000 0.880 294 G HN 0.592 nan 8.290 nan 0.000 0.574 295 G N -0.581 108.129 108.800 -0.151 0.000 2.559 295 G HA2 0.263 4.223 3.960 -0.000 0.000 0.216 295 G HA3 0.263 4.223 3.960 -0.000 0.000 0.216 295 G C 1.131 175.980 174.900 -0.086 0.000 1.126 295 G CA 1.632 46.563 45.100 -0.281 0.000 0.778 295 G HN 1.154 nan 8.290 nan 0.000 0.543 296 A N -0.460 122.371 122.820 0.019 0.000 2.545 296 A HA 0.613 4.933 4.320 -0.000 0.000 0.277 296 A C 1.510 179.172 177.584 0.130 0.000 1.301 296 A CA 0.929 53.017 52.037 0.085 0.000 0.935 296 A CB -0.470 18.557 19.000 0.044 0.000 1.093 296 A HN 1.553 nan 8.150 nan 0.000 0.519 297 G N 0.290 109.175 108.800 0.142 0.000 2.509 297 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.259 297 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.259 297 G C -0.114 174.848 174.900 0.104 0.000 1.169 297 G CA -0.088 45.027 45.100 0.024 0.000 0.953 297 G HN 0.462 nan 8.290 nan 0.000 0.563 298 I N 3.072 123.773 120.570 0.219 0.000 2.406 298 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 298 I C 1.089 177.270 176.117 0.107 0.000 1.101 298 I CA 0.409 61.813 61.300 0.172 0.000 1.334 298 I CB -0.220 37.895 38.000 0.193 0.000 1.421 298 I HN 0.524 nan 8.210 nan 0.000 0.513 302 V N 5.496 125.425 119.914 0.025 0.000 2.448 302 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 302 V C 0.164 176.256 176.094 -0.003 0.000 1.025 302 V CA -0.665 61.650 62.300 0.025 0.000 0.859 302 V CB 1.721 33.562 31.823 0.029 0.000 0.988 302 V HN 0.560 nan 8.190 nan 0.000 0.431 303 I N 3.956 124.522 120.570 -0.006 0.000 2.342 303 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 303 I C 0.351 176.434 176.117 -0.057 0.000 1.010 303 I CA -0.102 61.178 61.300 -0.034 0.000 1.308 303 I CB 1.170 39.150 38.000 -0.033 0.000 1.400 303 I HN 0.631 nan 8.210 nan 0.000 0.488 304 E N 7.040 127.175 120.200 -0.110 0.000 2.109 304 E HA 0.459 4.809 4.350 -0.000 0.000 0.278 304 E C -1.155 175.365 176.600 -0.134 0.000 0.954 304 E CA -0.602 55.675 56.400 -0.205 0.000 0.779 304 E CB 1.103 30.586 29.700 -0.363 0.000 1.093 304 E HN 0.489 nan 8.360 nan 0.000 0.401 305 L N 3.258 124.440 121.223 -0.068 0.000 2.343 305 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 305 L C 0.455 177.359 176.870 0.057 0.000 1.056 305 L CA -0.572 54.232 54.840 -0.060 0.000 0.804 305 L CB 1.307 43.217 42.059 -0.249 0.000 1.203 305 L HN 0.579 nan 8.230 nan 0.000 0.440 306 E N 2.773 123.049 120.200 0.127 0.000 2.290 306 E HA 0.322 4.672 4.350 -0.000 0.000 0.277 306 E C -1.333 175.398 176.600 0.219 0.000 1.035 306 E CA -0.402 56.086 56.400 0.147 0.000 0.873 306 E CB 0.754 30.532 29.700 0.129 0.000 1.029 306 E HN 0.401 nan 8.360 nan 0.000 0.419 307 L N 4.351 125.673 121.223 0.165 0.000 2.325 307 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 307 L C 0.343 177.273 176.870 0.101 0.000 1.023 307 L CA -1.238 53.687 54.840 0.141 0.000 0.811 307 L CB 1.334 43.429 42.059 0.060 0.000 1.249 307 L HN 0.667 nan 8.230 nan 0.000 0.431 308 N N 0.447 119.197 118.700 0.084 0.000 2.418 308 N HA 0.021 4.761 4.740 -0.000 0.000 0.283 308 N C 0.589 176.131 175.510 0.053 0.000 1.267 308 N CA -0.511 52.571 53.050 0.053 0.000 0.975 308 N CB 0.479 38.984 38.487 0.031 0.000 1.167 308 N HN 0.536 nan 8.380 nan 0.000 0.581 309 E N -0.381 119.845 120.200 0.042 0.000 2.058 309 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 309 E C 1.425 178.052 176.600 0.045 0.000 0.997 309 E CA 1.585 58.011 56.400 0.042 0.000 0.801 309 E CB -0.349 29.370 29.700 0.032 0.000 0.746 309 E HN 0.723 nan 8.360 nan 0.000 0.450 310 E N 0.713 120.938 120.200 0.042 0.000 2.051 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 310 E C 1.881 178.515 176.600 0.057 0.000 0.991 310 E CA 1.891 58.318 56.400 0.044 0.000 0.799 310 E CB -0.232 29.493 29.700 0.041 0.000 0.748 310 E HN 0.437 nan 8.360 nan 0.000 0.449 311 E N 0.168 120.407 120.200 0.066 0.000 2.077 311 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 311 E C 2.117 178.766 176.600 0.082 0.000 0.989 311 E CA 1.279 57.726 56.400 0.078 0.000 0.800 311 E CB -0.082 29.672 29.700 0.090 0.000 0.746 311 E HN 0.212 nan 8.360 nan 0.000 0.452 312 K N 0.928 121.371 120.400 0.071 0.000 2.057 312 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 312 K C 2.200 178.861 176.600 0.101 0.000 1.049 312 K CA 1.109 57.449 56.287 0.087 0.000 0.931 312 K CB -0.096 32.450 32.500 0.078 0.000 0.714 312 K HN -0.032 nan 8.250 nan 0.000 0.440 313 K N 1.464 121.906 120.400 0.070 0.000 2.026 313 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 313 K C 2.106 178.733 176.600 0.045 0.000 1.048 313 K CA 1.580 57.896 56.287 0.049 0.000 0.929 313 K CB 0.072 32.594 32.500 0.036 0.000 0.713 313 K HN 0.158 nan 8.250 nan 0.000 0.439 314 Q N -0.626 119.209 119.800 0.059 0.000 2.079 314 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 314 Q C 1.997 178.033 176.000 0.058 0.000 0.974 314 Q CA 1.627 57.458 55.803 0.048 0.000 0.840 314 Q CB -0.134 28.638 28.738 0.056 0.000 0.898 314 Q HN 0.348 nan 8.270 nan 0.000 0.430 315 F N 1.406 121.313 119.950 -0.071 0.000 2.186 315 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 315 F C 2.497 178.234 175.800 -0.105 0.000 1.090 315 F CA 1.397 59.325 58.000 -0.120 0.000 1.307 315 F CB 0.173 39.043 39.000 -0.217 0.000 1.019 315 F HN 0.038 nan 8.300 nan 0.000 0.489 316 Q N 1.078 120.865 119.800 -0.022 0.000 2.124 316 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 316 Q C 1.925 177.841 176.000 -0.141 0.000 0.977 316 Q CA 1.811 57.559 55.803 -0.091 0.000 0.850 316 Q CB -0.233 28.503 28.738 -0.003 0.000 0.901 316 Q HN 0.356 nan 8.270 nan 0.000 0.429 317 K N -0.776 119.562 120.400 -0.103 0.000 2.097 317 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 317 K C 2.314 178.825 176.600 -0.148 0.000 1.050 317 K CA 1.146 57.374 56.287 -0.098 0.000 0.938 317 K CB -0.147 32.317 32.500 -0.060 0.000 0.718 317 K HN 0.074 nan 8.250 nan 0.000 0.442 318 S N 0.575 116.143 115.700 -0.220 0.000 2.355 318 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 318 S C 2.035 176.443 174.600 -0.319 0.000 1.031 318 S CA 0.911 58.950 58.200 -0.268 0.000 0.993 318 S CB -0.067 62.921 63.200 -0.353 0.000 0.859 318 S HN 0.043 nan 8.310 nan 0.000 0.453 319 V N 2.371 122.014 119.914 -0.453 0.000 2.287 319 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 319 V C 2.072 178.053 176.094 -0.188 0.000 1.053 319 V CA 1.962 64.049 62.300 -0.354 0.000 1.027 319 V CB -0.729 30.878 31.823 -0.360 0.000 0.646 319 V HN 0.423 nan 8.190 nan 0.000 0.447 320 D N -0.185 120.123 120.400 -0.153 0.000 2.123 320 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 320 D C 1.935 178.183 176.300 -0.088 0.000 0.992 320 D CA 1.636 55.578 54.000 -0.097 0.000 0.833 320 D CB -0.407 40.346 40.800 -0.077 0.000 0.954 320 D HN 0.474 nan 8.370 nan 0.000 0.455 321 D N 0.417 120.756 120.400 -0.101 0.000 2.092 321 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 321 D C 2.048 178.304 176.300 -0.075 0.000 0.994 321 D CA 0.742 54.691 54.000 -0.086 0.000 0.828 321 D CB -0.293 40.450 40.800 -0.095 0.000 0.963 321 D HN 0.053 nan 8.370 nan 0.000 0.450 322 V N 0.123 119.987 119.914 -0.084 0.000 2.453 322 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 322 V C 2.388 178.455 176.094 -0.044 0.000 1.048 322 V CA 1.450 63.716 62.300 -0.057 0.000 1.049 322 V CB -0.328 31.464 31.823 -0.052 0.000 0.672 322 V HN 0.267 nan 8.190 nan 0.000 0.457 323 M N 0.172 119.739 119.600 -0.056 0.000 2.159 323 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 323 M C 1.935 178.215 176.300 -0.034 0.000 1.063 323 M CA 1.809 57.084 55.300 -0.041 0.000 1.110 323 M CB -0.628 31.943 32.600 -0.047 0.000 1.374 323 M HN 0.439 nan 8.290 nan 0.000 0.411 324 A N 0.906 123.702 122.820 -0.040 0.000 2.176 324 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 324 A C 0.839 178.404 177.584 -0.031 0.000 1.327 324 A CA 0.292 52.308 52.037 -0.035 0.000 1.015 324 A CB -1.090 17.887 19.000 -0.040 0.000 0.818 324 A HN 0.585 nan 8.150 nan 0.000 0.500 325 N N 0.327 119.019 118.700 -0.014 0.000 2.151 325 N HA -0.334 4.406 4.740 -0.000 0.000 0.192 325 N C 1.296 176.801 175.510 -0.008 0.000 0.908 325 N CA 2.355 55.403 53.050 -0.004 0.000 1.075 325 N CB -0.474 38.017 38.487 0.008 0.000 1.116 325 N HN 0.828 nan 8.380 nan 0.000 0.945 326 K N 0.257 120.649 120.400 -0.013 0.000 2.062 326 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 326 K C 2.045 178.635 176.600 -0.017 0.000 1.051 326 K CA 1.228 57.506 56.287 -0.014 0.000 0.941 326 K CB -0.126 32.364 32.500 -0.017 0.000 0.719 326 K HN 0.247 nan 8.250 nan 0.000 0.440 327 A N 0.598 123.405 122.820 -0.021 0.000 1.902 327 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 327 A C 2.199 179.768 177.584 -0.025 0.000 1.181 327 A CA 1.571 53.594 52.037 -0.025 0.000 0.623 327 A CB -0.610 18.373 19.000 -0.028 0.000 0.818 327 A HN 0.166 nan 8.150 nan 0.000 0.443 328 V N -0.196 119.706 119.914 -0.021 0.000 2.358 328 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 328 V C 3.046 179.130 176.094 -0.018 0.000 1.047 328 V CA 1.855 64.142 62.300 -0.020 0.000 1.035 328 V CB -1.180 30.634 31.823 -0.015 0.000 0.658 328 V HN 0.610 nan 8.190 nan 0.000 0.452 329 A N -0.137 122.676 122.820 -0.012 0.000 1.978 329 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 329 A C 2.354 179.929 177.584 -0.014 0.000 1.170 329 A CA 2.068 54.099 52.037 -0.009 0.000 0.636 329 A CB -0.586 18.411 19.000 -0.005 0.000 0.810 329 A HN 0.577 nan 8.150 nan 0.000 0.448 330 A N -0.563 122.246 122.820 -0.018 0.000 1.930 330 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 330 A C 2.141 179.710 177.584 -0.025 0.000 1.176 330 A CA 1.125 53.150 52.037 -0.020 0.000 0.632 330 A CB -0.402 18.585 19.000 -0.022 0.000 0.819 330 A HN 0.447 nan 8.150 nan 0.000 0.445 331 L N -0.559 120.646 121.223 -0.030 0.000 1.973 331 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 331 L C 1.766 178.617 176.870 -0.032 0.000 1.073 331 L CA 1.420 56.237 54.840 -0.037 0.000 0.746 331 L CB -0.428 41.603 42.059 -0.047 0.000 0.891 331 L HN 0.683 nan 8.230 nan 0.000 0.433 332 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 332 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481