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 4rla_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.646 176.600 0.076 0.000 0.988 6 K CA 0.000 56.307 56.287 0.034 0.000 0.838 6 K CB 0.000 32.565 32.500 0.108 0.000 1.064 7 P HA 0.358 nan 4.420 nan 0.000 0.276 7 P C -0.677 176.639 177.300 0.027 0.000 1.244 7 P CA -0.354 62.770 63.100 0.041 0.000 0.801 7 P CB 0.925 32.636 31.700 0.017 0.000 1.006 8 I N 0.663 121.209 120.570 -0.039 0.000 2.493 8 I HA 0.320 4.490 4.170 -0.001 0.000 0.298 8 I C 0.326 176.398 176.117 -0.076 0.000 0.998 8 I CA -0.619 60.599 61.300 -0.136 0.000 1.137 8 I CB 1.804 39.583 38.000 -0.370 0.000 1.310 8 I HN 0.338 nan 8.210 nan 0.000 0.445 9 E N 5.808 125.976 120.200 -0.053 0.000 2.267 9 E HA 0.425 4.774 4.350 -0.001 0.000 0.248 9 E C -1.368 175.227 176.600 -0.009 0.000 0.899 9 E CA -0.557 55.838 56.400 -0.007 0.000 0.764 9 E CB 0.871 30.585 29.700 0.023 0.000 1.227 9 E HN 0.333 nan 8.360 nan 0.000 0.421 10 I N 5.408 125.977 120.570 -0.001 0.000 2.471 10 I HA 0.237 4.407 4.170 -0.001 0.000 0.286 10 I C -0.222 175.911 176.117 0.027 0.000 1.079 10 I CA 0.189 61.493 61.300 0.006 0.000 1.398 10 I CB 0.670 38.673 38.000 0.004 0.000 1.403 10 I HN 0.552 nan 8.210 nan 0.000 0.530 11 I N 5.614 126.185 120.570 0.000 0.000 2.447 11 I HA 0.478 4.647 4.170 -0.001 0.000 0.287 11 I C 0.447 176.569 176.117 0.008 0.000 1.023 11 I CA -0.605 60.673 61.300 -0.036 0.000 1.083 11 I CB 1.832 39.756 38.000 -0.125 0.000 1.245 11 I HN 0.635 nan 8.210 nan 0.000 0.434 12 G N 4.186 113.001 108.800 0.025 0.000 2.338 12 G HA2 0.609 4.568 3.960 -0.001 0.000 0.298 12 G HA3 0.609 4.568 3.960 -0.001 0.000 0.298 12 G C -0.322 174.642 174.900 0.106 0.000 1.140 12 G CA -0.416 44.721 45.100 0.062 0.000 0.860 12 G HN 0.758 nan 8.290 nan 0.000 0.470 13 A N 4.824 127.758 122.820 0.189 0.000 2.938 13 A HA 0.615 4.934 4.320 -0.001 0.000 0.344 13 A C -2.074 175.759 177.584 0.415 0.000 1.142 13 A CA -1.370 50.894 52.037 0.379 0.000 0.841 13 A CB 0.943 20.120 19.000 0.296 0.000 1.083 13 A HN 0.469 nan 8.150 nan 0.000 0.479 14 P HA 0.149 nan 4.420 nan 0.000 0.235 14 P C -0.936 176.629 177.300 0.441 0.000 1.765 14 P CA 0.339 63.644 63.100 0.342 0.000 1.034 14 P CB -0.524 31.326 31.700 0.250 0.000 1.984 15 F N 1.875 121.886 119.950 0.101 0.000 2.546 15 F HA 0.415 4.942 4.527 -0.001 0.000 0.320 15 F C 0.932 176.708 175.800 -0.040 0.000 1.076 15 F CA -0.598 57.356 58.000 -0.077 0.000 0.928 15 F CB 2.239 40.989 39.000 -0.416 0.000 1.189 15 F HN 0.042 nan 8.300 nan 0.000 0.465 16 S N 1.522 116.800 115.700 -0.704 0.000 2.817 16 S HA 0.160 4.629 4.470 -0.001 0.000 0.262 16 S C 0.892 175.129 174.600 -0.605 0.000 1.051 16 S CA -0.377 57.541 58.200 -0.470 0.000 1.185 16 S CB 0.002 63.059 63.200 -0.238 0.000 1.152 16 S HN 0.510 nan 8.310 nan 0.000 0.653 17 K N 2.312 122.030 120.400 -1.138 0.000 2.585 17 K HA 0.211 4.530 4.320 -0.001 0.000 0.194 17 K C 1.606 178.034 176.600 -0.286 0.000 1.037 17 K CA 0.831 56.738 56.287 -0.634 0.000 0.964 17 K CB -0.843 31.321 32.500 -0.560 0.000 0.787 17 K HN 0.580 nan 8.250 nan 0.000 0.488 18 G N 0.213 108.870 108.800 -0.238 0.000 2.920 18 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.208 18 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.208 18 G C -0.106 174.638 174.900 -0.260 0.000 1.159 18 G CA -0.010 45.045 45.100 -0.075 0.000 0.784 18 G HN 0.422 nan 8.290 nan 0.000 0.535 19 Q N -1.381 118.228 119.800 -0.319 0.000 2.522 19 Q HA 0.364 4.703 4.340 -0.001 0.000 0.285 19 Q C -2.583 173.274 176.000 -0.239 0.000 0.982 19 Q CA -1.797 53.744 55.803 -0.437 0.000 0.805 19 Q CB 1.725 30.120 28.738 -0.572 0.000 1.457 19 Q HN -0.058 nan 8.270 nan 0.000 0.394 20 P HA -0.246 nan 4.420 nan 0.000 0.205 20 P C -0.319 176.927 177.300 -0.089 0.000 1.164 20 P CA 1.556 64.593 63.100 -0.106 0.000 0.938 20 P CB -0.089 31.568 31.700 -0.072 0.000 0.777 21 R N 0.525 120.983 120.500 -0.070 0.000 2.441 21 R HA 0.589 4.929 4.340 -0.001 0.000 0.284 21 R C 0.884 177.148 176.300 -0.060 0.000 1.070 21 R CA -0.284 55.785 56.100 -0.052 0.000 1.047 21 R CB -0.759 29.524 30.300 -0.028 0.000 1.016 21 R HN 0.159 nan 8.270 nan 0.000 0.477 22 G N -0.755 108.012 108.800 -0.054 0.000 2.588 22 G HA2 0.440 4.399 3.960 -0.001 0.000 0.278 22 G HA3 0.440 4.399 3.960 -0.001 0.000 0.278 22 G C 0.525 175.408 174.900 -0.027 0.000 1.307 22 G CA -0.470 44.598 45.100 -0.055 0.000 1.016 22 G HN 0.852 nan 8.290 nan 0.000 0.503 23 G N -2.665 106.124 108.800 -0.018 0.000 3.288 23 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.195 23 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.195 23 G C 1.374 176.281 174.900 0.011 0.000 1.093 23 G CA 0.892 45.993 45.100 0.001 0.000 0.852 23 G HN 1.299 nan 8.290 nan 0.000 0.453 24 V N 3.093 123.010 119.914 0.005 0.000 2.469 24 V HA -0.138 3.981 4.120 -0.001 0.000 0.251 24 V C 2.700 178.818 176.094 0.039 0.000 1.064 24 V CA 2.624 64.938 62.300 0.023 0.000 1.066 24 V CB -0.703 31.130 31.823 0.017 0.000 0.667 24 V HN 0.738 nan 8.190 nan 0.000 0.461 25 E N 1.835 122.053 120.200 0.029 0.000 2.333 25 E HA -0.250 4.099 4.350 -0.001 0.000 0.198 25 E C 1.707 178.353 176.600 0.077 0.000 1.007 25 E CA 1.314 57.757 56.400 0.072 0.000 0.845 25 E CB -0.333 29.407 29.700 0.066 0.000 0.766 25 E HN 0.670 nan 8.360 nan 0.000 0.507 26 K N 0.471 120.902 120.400 0.053 0.000 2.426 26 K HA 0.125 4.444 4.320 -0.001 0.000 0.193 26 K C 2.029 178.658 176.600 0.049 0.000 1.028 26 K CA 0.416 56.732 56.287 0.048 0.000 1.047 26 K CB 0.151 32.672 32.500 0.035 0.000 0.821 26 K HN 0.223 nan 8.250 nan 0.000 0.513 27 G N 3.472 112.304 108.800 0.054 0.000 2.553 27 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 27 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 27 G C -0.670 174.260 174.900 0.050 0.000 1.195 27 G CA 0.808 45.939 45.100 0.051 0.000 0.779 27 G HN 0.229 nan 8.290 nan 0.000 0.577 28 P HA -0.107 nan 4.420 nan 0.000 0.216 28 P C 1.988 179.314 177.300 0.043 0.000 1.150 28 P CA 2.104 65.237 63.100 0.055 0.000 0.837 28 P CB -0.176 31.567 31.700 0.073 0.000 0.786 29 A N 0.734 123.580 122.820 0.043 0.000 1.873 29 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 29 A C 2.569 180.170 177.584 0.028 0.000 1.186 29 A CA 2.203 54.260 52.037 0.034 0.000 0.616 29 A CB -1.569 17.451 19.000 0.034 0.000 0.823 29 A HN 0.229 nan 8.150 nan 0.000 0.442 30 A N -0.127 122.711 122.820 0.029 0.000 1.883 30 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 30 A C 2.195 179.792 177.584 0.023 0.000 1.186 30 A CA 1.611 53.664 52.037 0.026 0.000 0.624 30 A CB -0.692 18.325 19.000 0.028 0.000 0.822 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 L N -1.326 119.911 121.223 0.024 0.000 2.046 31 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 31 L C 2.902 179.782 176.870 0.016 0.000 1.077 31 L CA 1.519 56.370 54.840 0.018 0.000 0.747 31 L CB -0.540 41.529 42.059 0.017 0.000 0.896 31 L HN 0.350 nan 8.230 nan 0.000 0.432 32 R N 0.192 120.703 120.500 0.018 0.000 2.081 32 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 32 R C 2.304 178.611 176.300 0.013 0.000 1.131 32 R CA 1.204 57.313 56.100 0.015 0.000 0.960 32 R CB -0.203 30.108 30.300 0.017 0.000 0.856 32 R HN 0.055 nan 8.270 nan 0.000 0.436 33 K N 0.741 121.150 120.400 0.015 0.000 2.280 33 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 33 K C 1.286 177.893 176.600 0.012 0.000 1.047 33 K CA 1.277 57.572 56.287 0.013 0.000 0.942 33 K CB 0.018 32.527 32.500 0.015 0.000 0.739 33 K HN 0.163 nan 8.250 nan 0.000 0.457 34 A N -0.501 122.326 122.820 0.013 0.000 2.302 34 A HA 0.350 4.670 4.320 -0.001 0.000 0.219 34 A C 1.032 178.622 177.584 0.010 0.000 1.243 34 A CA 0.410 52.454 52.037 0.012 0.000 0.856 34 A CB -0.630 18.379 19.000 0.014 0.000 0.893 34 A HN 0.400 nan 8.150 nan 0.000 0.491 35 G N -0.881 107.924 108.800 0.009 0.000 2.182 35 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 35 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 35 G C 0.641 175.544 174.900 0.005 0.000 1.042 35 G CA 0.507 45.611 45.100 0.007 0.000 0.775 35 G HN 0.792 nan 8.290 nan 0.000 0.501 36 L N 0.263 121.489 121.223 0.005 0.000 1.955 36 L HA -0.028 4.311 4.340 -0.001 0.000 0.213 36 L C 2.892 179.761 176.870 -0.001 0.000 1.072 36 L CA 2.925 57.767 54.840 0.003 0.000 0.755 36 L CB -0.839 41.222 42.059 0.004 0.000 0.888 36 L HN 0.346 nan 8.230 nan 0.000 0.432 37 V N -0.298 119.614 119.914 -0.003 0.000 2.332 37 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 37 V C 2.586 178.675 176.094 -0.009 0.000 1.055 37 V CA 1.959 64.254 62.300 -0.010 0.000 1.038 37 V CB -0.836 30.982 31.823 -0.007 0.000 0.651 37 V HN 0.455 nan 8.190 nan 0.000 0.450 38 E N 0.424 120.623 120.200 -0.003 0.000 2.038 38 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 38 E C 2.250 178.851 176.600 0.002 0.000 1.000 38 E CA 1.390 57.790 56.400 -0.000 0.000 0.803 38 E CB -0.340 29.361 29.700 0.002 0.000 0.750 38 E HN 0.548 nan 8.360 nan 0.000 0.448 39 K N 0.096 120.498 120.400 0.003 0.000 2.152 39 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 39 K C 2.147 178.751 176.600 0.007 0.000 1.048 39 K CA 0.790 57.081 56.287 0.007 0.000 0.933 39 K CB -0.159 32.345 32.500 0.007 0.000 0.721 39 K HN 0.111 nan 8.250 nan 0.000 0.447 40 L N 1.061 122.282 121.223 -0.003 0.000 2.056 40 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 40 L C 2.229 179.095 176.870 -0.008 0.000 1.078 40 L CA 1.320 56.151 54.840 -0.016 0.000 0.749 40 L CB -0.197 41.829 42.059 -0.054 0.000 0.901 40 L HN 0.153 nan 8.230 nan 0.000 0.433 41 K N 0.048 120.445 120.400 -0.006 0.000 2.160 41 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 41 K C 1.627 178.239 176.600 0.019 0.000 1.047 41 K CA 1.475 57.764 56.287 0.004 0.000 0.930 41 K CB -0.100 32.400 32.500 -0.000 0.000 0.720 41 K HN 0.418 nan 8.250 nan 0.000 0.450 42 E N 0.580 120.793 120.200 0.022 0.000 2.516 42 E HA -0.069 4.280 4.350 -0.001 0.000 0.199 42 E C 0.729 177.357 176.600 0.048 0.000 1.069 42 E CA 0.556 56.974 56.400 0.030 0.000 0.876 42 E CB 0.026 29.742 29.700 0.026 0.000 0.843 42 E HN 0.395 nan 8.360 nan 0.000 0.530 43 T N -1.266 113.329 114.554 0.068 0.000 2.888 43 T HA 0.133 4.483 4.350 -0.001 0.000 0.283 43 T C 0.699 175.478 174.700 0.130 0.000 1.013 43 T CA -0.874 61.296 62.100 0.117 0.000 0.938 43 T CB 0.972 69.943 68.868 0.173 0.000 1.298 43 T HN 0.080 nan 8.240 nan 0.000 0.580 44 E N -0.377 119.928 120.200 0.175 0.000 2.303 44 E HA 0.241 4.590 4.350 -0.001 0.000 0.211 44 E C -1.221 175.316 176.600 -0.104 0.000 1.223 44 E CA -0.518 55.904 56.400 0.036 0.000 1.344 44 E CB -0.666 29.032 29.700 -0.003 0.000 1.299 44 E HN 0.560 nan 8.360 nan 0.000 0.441 45 Y N 0.085 120.377 120.300 -0.014 0.000 2.492 45 Y HA 0.288 4.837 4.550 -0.001 0.000 0.346 45 Y C 0.091 175.942 175.900 -0.082 0.000 0.997 45 Y CA -1.316 56.748 58.100 -0.061 0.000 1.025 45 Y CB 1.663 40.036 38.460 -0.145 0.000 1.263 45 Y HN 0.058 nan 8.280 nan 0.000 0.454 46 N N 1.548 120.280 118.700 0.053 0.000 2.514 46 N HA 0.398 5.138 4.740 -0.001 0.000 0.277 46 N C -1.394 174.111 175.510 -0.008 0.000 1.126 46 N CA 0.063 53.119 53.050 0.010 0.000 0.978 46 N CB 1.451 39.935 38.487 -0.005 0.000 1.106 46 N HN 0.282 nan 8.380 nan 0.000 0.461 47 V N 3.252 123.152 119.914 -0.023 0.000 2.487 47 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 47 V C 0.085 176.161 176.094 -0.030 0.000 1.028 47 V CA -0.738 61.533 62.300 -0.048 0.000 0.860 47 V CB 1.898 33.685 31.823 -0.059 0.000 0.991 47 V HN 0.575 nan 8.190 nan 0.000 0.427 48 R N 2.388 122.872 120.500 -0.027 0.000 2.476 48 R HA 0.455 4.795 4.340 -0.001 0.000 0.305 48 R C -1.394 174.909 176.300 0.005 0.000 0.965 48 R CA -0.591 55.503 56.100 -0.009 0.000 0.867 48 R CB 1.547 31.846 30.300 -0.000 0.000 1.176 48 R HN 0.840 nan 8.270 nan 0.000 0.447 49 D N 1.767 122.171 120.400 0.007 0.000 2.396 49 D HA 0.037 4.676 4.640 -0.001 0.000 0.225 49 D C 0.754 177.084 176.300 0.050 0.000 1.121 49 D CA -0.206 53.810 54.000 0.027 0.000 0.853 49 D CB 0.748 41.555 40.800 0.011 0.000 1.043 49 D HN 0.563 nan 8.370 nan 0.000 0.500 50 H N 4.176 123.232 119.070 -0.023 0.000 2.545 50 H HA 0.103 4.659 4.556 -0.001 0.000 0.282 50 H C 0.914 176.222 175.328 -0.032 0.000 1.020 50 H CA 1.394 57.426 56.048 -0.026 0.000 1.243 50 H CB -0.026 29.721 29.762 -0.024 0.000 1.377 50 H HN 0.679 nan 8.280 nan 0.000 0.581 51 G N 0.653 109.532 108.800 0.133 0.000 2.698 51 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.225 51 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.225 51 G C -1.343 173.616 174.900 0.099 0.000 1.345 51 G CA -0.123 45.025 45.100 0.079 0.000 0.871 51 G HN 0.389 nan 8.290 nan 0.000 0.540 52 D N 0.612 121.034 120.400 0.037 0.000 2.193 52 D HA 0.530 5.169 4.640 -0.001 0.000 0.244 52 D C 1.030 177.272 176.300 -0.097 0.000 1.064 52 D CA -0.297 53.698 54.000 -0.009 0.000 0.845 52 D CB 1.319 42.118 40.800 -0.002 0.000 1.148 52 D HN 0.538 nan 8.370 nan 0.000 0.464 53 L N 1.029 122.115 121.223 -0.227 0.000 2.461 53 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 53 L C 0.800 177.283 176.870 -0.645 0.000 1.197 53 L CA -0.393 54.173 54.840 -0.458 0.000 0.836 53 L CB 0.301 41.932 42.059 -0.713 0.000 1.105 53 L HN 0.325 nan 8.230 nan 0.000 0.477 54 A N 3.430 125.950 122.820 -0.499 0.000 2.260 54 A HA 0.602 4.921 4.320 -0.001 0.000 0.312 54 A C -0.787 176.566 177.584 -0.385 0.000 1.321 54 A CA -0.376 51.457 52.037 -0.341 0.000 0.928 54 A CB -0.195 18.712 19.000 -0.156 0.000 1.158 54 A HN 0.419 nan 8.150 nan 0.000 0.542 55 F N 1.854 121.814 119.950 0.016 0.000 2.404 55 F HA 0.447 4.973 4.527 -0.001 0.000 0.339 55 F C 0.487 176.306 175.800 0.032 0.000 1.105 55 F CA -0.668 57.332 58.000 0.000 0.000 1.087 55 F CB 1.784 40.807 39.000 0.039 0.000 1.143 55 F HN 0.302 nan 8.300 nan 0.000 0.491 56 V N 3.255 123.289 119.914 0.200 0.000 2.427 56 V HA 0.282 4.402 4.120 -0.001 0.000 0.286 56 V C -0.721 175.454 176.094 0.135 0.000 1.034 56 V CA -0.535 61.839 62.300 0.124 0.000 0.893 56 V CB 1.465 33.325 31.823 0.061 0.000 0.982 56 V HN 0.730 nan 8.190 nan 0.000 0.452 57 D N 4.756 125.229 120.400 0.121 0.000 2.339 57 D HA 0.235 4.875 4.640 -0.001 0.000 0.256 57 D C -0.253 176.092 176.300 0.076 0.000 1.214 57 D CA 0.051 54.118 54.000 0.112 0.000 0.877 57 D CB 1.256 42.111 40.800 0.093 0.000 1.111 57 D HN 0.386 nan 8.370 nan 0.000 0.478 58 V N 7.364 127.321 119.914 0.071 0.000 2.439 58 V HA 0.201 4.320 4.120 -0.001 0.000 0.271 58 V C -1.507 174.616 176.094 0.048 0.000 1.040 58 V CA -1.148 61.181 62.300 0.049 0.000 1.002 58 V CB 0.597 32.443 31.823 0.039 0.000 1.000 58 V HN 0.621 nan 8.190 nan 0.000 0.477 59 P HA 0.057 nan 4.420 nan 0.000 0.269 59 P C 0.206 177.529 177.300 0.038 0.000 1.209 59 P CA -0.093 63.029 63.100 0.037 0.000 0.776 59 P CB 0.213 31.931 31.700 0.031 0.000 0.876 60 N N 0.259 118.982 118.700 0.038 0.000 2.714 60 N HA -0.212 4.528 4.740 -0.001 0.000 0.252 60 N C -0.403 175.137 175.510 0.050 0.000 1.014 60 N CA 0.513 53.588 53.050 0.041 0.000 0.735 60 N CB -1.286 37.223 38.487 0.037 0.000 0.924 60 N HN 0.398 nan 8.380 nan 0.000 0.540 61 D N 0.466 120.899 120.400 0.054 0.000 2.489 61 D HA 0.070 4.709 4.640 -0.001 0.000 0.237 61 D C -0.539 175.808 176.300 0.080 0.000 1.212 61 D CA 0.166 54.206 54.000 0.068 0.000 1.058 61 D CB -0.205 40.637 40.800 0.069 0.000 1.098 61 D HN 0.281 nan 8.370 nan 0.000 0.509 62 S N 3.692 119.443 115.700 0.086 0.000 2.537 62 S HA 0.125 4.594 4.470 -0.001 0.000 0.286 62 S C -2.178 172.500 174.600 0.130 0.000 1.299 62 S CA -0.989 57.268 58.200 0.095 0.000 1.067 62 S CB 0.689 63.946 63.200 0.095 0.000 0.864 62 S HN 0.377 nan 8.310 nan 0.000 0.494 63 P HA 0.068 nan 4.420 nan 0.000 0.265 63 P C -0.503 176.903 177.300 0.176 0.000 1.222 63 P CA -0.208 62.972 63.100 0.133 0.000 0.767 63 P CB -0.014 31.733 31.700 0.078 0.000 0.801 64 F N 5.404 125.406 119.950 0.087 0.000 2.556 64 F HA 0.028 4.554 4.527 -0.001 0.000 0.344 64 F C 1.374 177.221 175.800 0.078 0.000 1.255 64 F CA 0.628 58.683 58.000 0.093 0.000 1.091 64 F CB -0.766 38.313 39.000 0.132 0.000 1.325 64 F HN 0.537 nan 8.300 nan 0.000 0.627 65 Q N 2.581 122.211 119.800 -0.283 0.000 1.849 65 Q HA -0.387 3.952 4.340 -0.001 0.000 0.327 65 Q C 1.172 177.113 176.000 -0.099 0.000 1.529 65 Q CA 2.209 57.849 55.803 -0.272 0.000 0.932 65 Q CB -1.505 26.958 28.738 -0.459 0.000 2.091 65 Q HN 0.726 nan 8.270 nan 0.000 0.685 66 I N 0.489 121.021 120.570 -0.064 0.000 3.790 66 I HA 0.112 4.281 4.170 -0.001 0.000 0.305 66 I C 0.213 176.361 176.117 0.052 0.000 1.253 66 I CA 0.132 61.430 61.300 -0.003 0.000 1.355 66 I CB 1.036 39.031 38.000 -0.010 0.000 1.137 66 I HN 0.136 nan 8.210 nan 0.000 0.435 67 V N 3.438 123.417 119.914 0.109 0.000 2.540 67 V HA -0.014 4.105 4.120 -0.001 0.000 0.297 67 V C 0.018 176.217 176.094 0.174 0.000 1.024 67 V CA 0.329 62.736 62.300 0.178 0.000 1.105 67 V CB 0.156 32.166 31.823 0.313 0.000 0.938 67 V HN 0.211 nan 8.190 nan 0.000 0.482 68 K N 3.833 124.313 120.400 0.132 0.000 2.118 68 K HA 0.422 4.741 4.320 -0.001 0.000 0.254 68 K C 0.443 177.118 176.600 0.124 0.000 0.961 68 K CA -0.790 55.561 56.287 0.107 0.000 0.876 68 K CB 0.597 33.129 32.500 0.053 0.000 1.077 68 K HN 0.651 nan 8.250 nan 0.000 0.440 69 N N 0.723 119.489 118.700 0.111 0.000 2.714 69 N HA -0.147 4.593 4.740 -0.001 0.000 0.252 69 N C -2.317 173.290 175.510 0.162 0.000 1.014 69 N CA 0.272 53.390 53.050 0.114 0.000 0.735 69 N CB -1.232 37.300 38.487 0.076 0.000 0.924 69 N HN 0.466 nan 8.380 nan 0.000 0.540 70 P HA -0.133 nan 4.420 nan 0.000 0.213 70 P C 1.447 178.790 177.300 0.071 0.000 1.170 70 P CA 1.343 64.592 63.100 0.249 0.000 0.898 70 P CB 0.149 32.004 31.700 0.259 0.000 0.787 71 R N -0.523 119.998 120.500 0.035 0.000 2.120 71 R HA -0.043 4.296 4.340 -0.001 0.000 0.234 71 R C 2.386 178.654 176.300 -0.052 0.000 1.123 71 R CA 1.572 57.649 56.100 -0.038 0.000 0.975 71 R CB -0.886 29.417 30.300 0.006 0.000 0.866 71 R HN 0.203 nan 8.270 nan 0.000 0.446 72 S N 0.309 116.026 115.700 0.030 0.000 2.355 72 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 72 S C 2.127 176.739 174.600 0.020 0.000 1.031 72 S CA 1.171 59.418 58.200 0.077 0.000 0.993 72 S CB -0.120 63.199 63.200 0.199 0.000 0.859 72 S HN 0.055 nan 8.310 nan 0.000 0.453 73 V N 1.850 121.829 119.914 0.109 0.000 2.427 73 V HA -0.106 4.014 4.120 -0.001 0.000 0.248 73 V C 2.588 178.550 176.094 -0.219 0.000 1.051 73 V CA 1.862 64.210 62.300 0.080 0.000 1.048 73 V CB -1.464 30.551 31.823 0.319 0.000 0.666 73 V HN 0.588 nan 8.190 nan 0.000 0.456 74 G N -0.249 108.226 108.800 -0.542 0.000 2.402 74 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.216 74 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.216 74 G C 1.596 176.363 174.900 -0.221 0.000 1.162 74 G CA 1.076 45.681 45.100 -0.826 0.000 0.777 74 G HN 0.457 nan 8.290 nan 0.000 0.539 75 K N 0.980 121.240 120.400 -0.233 0.000 2.002 75 K HA 0.106 4.426 4.320 -0.001 0.000 0.209 75 K C 2.776 179.227 176.600 -0.249 0.000 1.048 75 K CA 1.586 57.752 56.287 -0.200 0.000 0.930 75 K CB -0.697 31.727 32.500 -0.126 0.000 0.714 75 K HN 0.157 nan 8.250 nan 0.000 0.438 76 A N 1.210 123.817 122.820 -0.355 0.000 1.892 76 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 76 A C 2.018 179.404 177.584 -0.329 0.000 1.188 76 A CA 2.099 53.825 52.037 -0.518 0.000 0.631 76 A CB -0.888 17.158 19.000 -1.589 0.000 0.822 76 A HN 0.446 nan 8.150 nan 0.000 0.447 77 N N -0.628 117.920 118.700 -0.254 0.000 2.223 77 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 77 N C 1.799 177.153 175.510 -0.261 0.000 1.016 77 N CA 1.472 54.510 53.050 -0.020 0.000 0.863 77 N CB -0.266 38.428 38.487 0.346 0.000 0.983 77 N HN 0.780 nan 8.380 nan 0.000 0.429 78 E N 1.076 120.870 120.200 -0.678 0.000 2.047 78 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 78 E C 1.946 178.149 176.600 -0.661 0.000 0.987 78 E CA 0.922 56.474 56.400 -1.413 0.000 0.799 78 E CB 0.014 28.837 29.700 -1.460 0.000 0.752 78 E HN 0.319 nan 8.360 nan 0.000 0.449 79 Q N 0.191 119.770 119.800 -0.368 0.000 2.096 79 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 79 Q C 2.340 178.264 176.000 -0.127 0.000 0.982 79 Q CA 1.436 57.125 55.803 -0.190 0.000 0.850 79 Q CB -0.104 28.589 28.738 -0.075 0.000 0.901 79 Q HN 0.318 nan 8.270 nan 0.000 0.422 80 L N 0.587 121.770 121.223 -0.067 0.000 2.017 80 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 80 L C 2.265 179.112 176.870 -0.039 0.000 1.073 80 L CA 2.274 57.108 54.840 -0.010 0.000 0.745 80 L CB -0.979 41.119 42.059 0.065 0.000 0.894 80 L HN 0.248 nan 8.230 nan 0.000 0.432 81 A N -0.486 122.292 122.820 -0.070 0.000 1.948 81 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 81 A C 2.437 180.000 177.584 -0.034 0.000 1.177 81 A CA 2.060 54.088 52.037 -0.014 0.000 0.636 81 A CB -1.193 17.801 19.000 -0.011 0.000 0.815 81 A HN 0.624 nan 8.150 nan 0.000 0.449 82 A N -0.495 122.262 122.820 -0.105 0.000 1.845 82 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 82 A C 2.236 179.797 177.584 -0.039 0.000 1.195 82 A CA 1.898 53.890 52.037 -0.074 0.000 0.616 82 A CB -1.110 17.826 19.000 -0.108 0.000 0.832 82 A HN 0.477 nan 8.150 nan 0.000 0.443 83 V N -0.171 119.707 119.914 -0.060 0.000 2.287 83 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 83 V C 2.566 178.630 176.094 -0.050 0.000 1.053 83 V CA 2.041 64.297 62.300 -0.073 0.000 1.027 83 V CB -1.104 30.611 31.823 -0.180 0.000 0.646 83 V HN 0.361 nan 8.190 nan 0.000 0.447 84 V N 0.511 120.411 119.914 -0.024 0.000 2.233 84 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 84 V C 2.795 178.927 176.094 0.064 0.000 1.050 84 V CA 2.265 64.580 62.300 0.024 0.000 1.010 84 V CB -1.355 30.514 31.823 0.076 0.000 0.637 84 V HN 0.563 nan 8.190 nan 0.000 0.444 85 A N -0.137 122.728 122.820 0.075 0.000 1.948 85 A HA -0.314 4.005 4.320 -0.001 0.000 0.220 85 A C 2.185 179.807 177.584 0.064 0.000 1.177 85 A CA 2.343 54.432 52.037 0.088 0.000 0.636 85 A CB -0.579 18.464 19.000 0.071 0.000 0.815 85 A HN 0.627 nan 8.150 nan 0.000 0.449 86 E N 0.122 120.347 120.200 0.041 0.000 2.031 86 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 86 E C 2.164 178.795 176.600 0.051 0.000 0.994 86 E CA 2.529 58.952 56.400 0.039 0.000 0.800 86 E CB -0.589 29.131 29.700 0.033 0.000 0.752 86 E HN 0.682 nan 8.360 nan 0.000 0.447 87 T N -1.575 113.011 114.554 0.053 0.000 2.821 87 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 87 T C 1.845 176.590 174.700 0.075 0.000 1.046 87 T CA 0.994 63.130 62.100 0.060 0.000 1.139 87 T CB -0.277 68.620 68.868 0.047 0.000 0.871 87 T HN 0.043 nan 8.240 nan 0.000 0.454 88 Q N 1.234 121.092 119.800 0.098 0.000 2.084 88 Q HA -0.042 4.297 4.340 -0.001 0.000 0.202 88 Q C 2.320 178.402 176.000 0.138 0.000 0.978 88 Q CA 1.565 57.465 55.803 0.161 0.000 0.844 88 Q CB -0.371 28.514 28.738 0.246 0.000 0.898 88 Q HN 0.663 nan 8.270 nan 0.000 0.426 89 K N 0.691 121.142 120.400 0.085 0.000 2.103 89 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 89 K C 1.182 177.811 176.600 0.049 0.000 1.048 89 K CA 1.103 57.418 56.287 0.048 0.000 0.930 89 K CB 0.107 32.626 32.500 0.032 0.000 0.716 89 K HN 0.119 nan 8.250 nan 0.000 0.444 90 N N 0.173 118.906 118.700 0.056 0.000 2.434 90 N HA 0.002 4.742 4.740 -0.001 0.000 0.196 90 N C 0.305 175.850 175.510 0.058 0.000 1.183 90 N CA 1.058 54.136 53.050 0.048 0.000 0.849 90 N CB 0.709 39.221 38.487 0.042 0.000 0.992 90 N HN 0.449 nan 8.380 nan 0.000 0.460 91 G N 1.329 110.179 108.800 0.084 0.000 2.198 91 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 91 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 91 G C 0.270 175.224 174.900 0.090 0.000 1.042 91 G CA 0.857 46.017 45.100 0.100 0.000 0.791 91 G HN 0.507 nan 8.290 nan 0.000 0.502 92 T N -2.087 112.520 114.554 0.088 0.000 2.950 92 T HA 0.771 5.120 4.350 -0.001 0.000 0.288 92 T C 0.261 175.000 174.700 0.065 0.000 1.035 92 T CA -1.081 61.059 62.100 0.066 0.000 1.028 92 T CB 2.262 71.157 68.868 0.045 0.000 1.109 92 T HN 0.498 nan 8.240 nan 0.000 0.514 93 I N 2.851 123.449 120.570 0.046 0.000 2.331 93 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 93 I C 0.679 176.794 176.117 -0.004 0.000 0.998 93 I CA -0.701 60.619 61.300 0.033 0.000 1.267 93 I CB 1.581 39.640 38.000 0.099 0.000 1.386 93 I HN 0.850 nan 8.210 nan 0.000 0.476 94 S N 5.862 121.538 115.700 -0.039 0.000 2.525 94 S HA 0.614 5.084 4.470 -0.001 0.000 0.278 94 S C -0.476 174.109 174.600 -0.025 0.000 1.234 94 S CA -0.723 57.455 58.200 -0.037 0.000 1.058 94 S CB 1.664 64.836 63.200 -0.046 0.000 0.983 94 S HN 0.330 nan 8.310 nan 0.000 0.495 95 V N 3.740 123.652 119.914 -0.004 0.000 2.325 95 V HA 0.317 4.437 4.120 -0.001 0.000 0.280 95 V C -0.304 175.796 176.094 0.011 0.000 1.016 95 V CA -0.754 61.558 62.300 0.021 0.000 0.818 95 V CB 1.134 32.991 31.823 0.056 0.000 1.019 95 V HN 0.846 nan 8.190 nan 0.000 0.434 96 V N 6.360 126.282 119.914 0.013 0.000 2.546 96 V HA 0.409 4.528 4.120 -0.001 0.000 0.284 96 V C 0.059 176.178 176.094 0.042 0.000 1.050 96 V CA -0.355 61.966 62.300 0.034 0.000 0.981 96 V CB 1.672 33.531 31.823 0.060 0.000 0.990 96 V HN 0.632 nan 8.190 nan 0.000 0.474 97 L N 5.159 126.415 121.223 0.054 0.000 2.301 97 L HA 0.558 4.898 4.340 -0.001 0.000 0.278 97 L C 0.887 177.809 176.870 0.086 0.000 1.022 97 L CA -0.255 54.619 54.840 0.057 0.000 0.854 97 L CB 1.085 43.174 42.059 0.049 0.000 1.226 97 L HN 0.776 nan 8.230 nan 0.000 0.429 98 G N 1.420 110.271 108.800 0.085 0.000 2.621 98 G HA2 0.591 4.550 3.960 -0.001 0.000 0.271 98 G HA3 0.591 4.550 3.960 -0.001 0.000 0.271 98 G C 0.174 175.135 174.900 0.102 0.000 1.236 98 G CA 0.231 45.396 45.100 0.109 0.000 0.958 98 G HN 0.889 nan 8.290 nan 0.000 0.512 99 G N -0.683 108.182 108.800 0.108 0.000 2.705 99 G HA2 0.131 4.091 3.960 -0.001 0.000 0.686 99 G HA3 0.131 4.091 3.960 -0.001 0.000 0.686 99 G C -0.314 174.651 174.900 0.109 0.000 1.285 99 G CA 0.081 45.258 45.100 0.128 0.000 0.800 99 G HN 1.138 nan 8.290 nan 0.000 0.611 100 D N 0.105 120.572 120.400 0.112 0.000 2.387 100 D HA 0.439 5.079 4.640 -0.001 0.000 0.251 100 D C 1.526 177.923 176.300 0.162 0.000 1.141 100 D CA 0.286 54.363 54.000 0.129 0.000 0.987 100 D CB 0.491 41.359 40.800 0.115 0.000 1.116 100 D HN 1.034 nan 8.370 nan 0.000 0.491 101 N N 0.155 118.961 118.700 0.176 0.000 2.322 101 N HA -0.250 4.489 4.740 -0.001 0.000 0.189 101 N C 1.952 177.611 175.510 0.249 0.000 1.012 101 N CA 2.350 55.517 53.050 0.195 0.000 0.880 101 N CB -0.910 nan 38.487 nan 0.000 0.967 101 N HN 0.585 nan 8.380 nan 0.000 0.439 102 S N -0.175 115.671 115.700 0.244 0.000 2.383 102 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 102 S C 1.827 176.552 174.600 0.209 0.000 1.030 102 S CA 1.794 60.127 58.200 0.223 0.000 1.002 102 S CB -0.340 62.999 63.200 0.233 0.000 0.829 102 S HN 0.511 nan 8.310 nan 0.000 0.467 103 M N 1.794 121.514 119.600 0.200 0.000 2.629 103 M HA 0.164 4.643 4.480 -0.001 0.000 0.257 103 M C 2.295 178.704 176.300 0.182 0.000 1.071 103 M CA 0.765 56.159 55.300 0.157 0.000 1.077 103 M CB -1.971 30.712 32.600 0.138 0.000 1.423 103 M HN 0.594 nan 8.290 nan 0.000 0.508 104 A N 0.367 123.318 122.820 0.219 0.000 2.067 104 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 104 A C 2.214 179.953 177.584 0.260 0.000 1.158 104 A CA 0.859 53.053 52.037 0.262 0.000 0.661 104 A CB -0.579 18.649 19.000 0.379 0.000 0.801 104 A HN 0.473 nan 8.150 nan 0.000 0.452 105 I N -0.372 120.340 120.570 0.238 0.000 2.133 105 I HA -0.179 3.990 4.170 -0.001 0.000 0.238 105 I C 2.786 179.074 176.117 0.284 0.000 1.074 105 I CA 1.193 62.628 61.300 0.226 0.000 1.342 105 I CB -0.953 37.158 38.000 0.185 0.000 1.053 105 I HN 0.354 nan 8.210 nan 0.000 0.404 106 G N 0.024 109.007 108.800 0.306 0.000 2.514 106 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.217 106 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.217 106 G C 1.786 176.819 174.900 0.221 0.000 1.198 106 G CA 1.264 46.536 45.100 0.287 0.000 0.780 106 G HN 0.387 nan 8.290 nan 0.000 0.565 107 S N 0.327 116.149 115.700 0.202 0.000 2.359 107 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 107 S C 2.450 177.189 174.600 0.232 0.000 1.039 107 S CA 1.580 59.916 58.200 0.227 0.000 1.042 107 S CB -0.348 63.016 63.200 0.272 0.000 0.915 107 S HN 0.368 nan 8.310 nan 0.000 0.439 108 I N 0.834 121.469 120.570 0.108 0.000 2.252 108 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 108 I C 2.629 178.802 176.117 0.093 0.000 1.102 108 I CA 1.083 62.337 61.300 -0.077 0.000 1.385 108 I CB -0.580 37.327 38.000 -0.156 0.000 1.064 108 I HN 0.287 nan 8.210 nan 0.000 0.414 109 S N 1.048 116.848 115.700 0.166 0.000 2.351 109 S HA -0.155 4.314 4.470 -0.001 0.000 0.220 109 S C 2.205 176.928 174.600 0.205 0.000 1.035 109 S CA 1.581 59.904 58.200 0.206 0.000 1.031 109 S CB -0.999 62.406 63.200 0.342 0.000 0.928 109 S HN 0.623 nan 8.310 nan 0.000 0.433 110 G N 0.626 109.554 108.800 0.214 0.000 2.469 110 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.220 110 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.220 110 G C 1.181 176.219 174.900 0.231 0.000 1.136 110 G CA 1.335 46.543 45.100 0.179 0.000 0.759 110 G HN 0.690 nan 8.290 nan 0.000 0.562 111 H N 0.504 119.661 119.070 0.145 0.000 2.357 111 H HA 0.059 4.614 4.556 -0.001 0.000 0.301 111 H C 2.838 178.272 175.328 0.175 0.000 1.082 111 H CA 0.868 57.027 56.048 0.186 0.000 1.342 111 H CB 0.105 30.012 29.762 0.241 0.000 1.389 111 H HN 0.358 nan 8.280 nan 0.000 0.511 112 A N 1.346 124.231 122.820 0.108 0.000 1.902 112 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 112 A C 2.397 180.006 177.584 0.041 0.000 1.181 112 A CA 1.361 53.409 52.037 0.018 0.000 0.623 112 A CB -0.498 18.522 19.000 0.033 0.000 0.818 112 A HN 0.449 nan 8.150 nan 0.000 0.443 113 R N -0.812 119.734 120.500 0.077 0.000 2.139 113 R HA -0.123 4.216 4.340 -0.001 0.000 0.243 113 R C 1.761 178.066 176.300 0.008 0.000 1.145 113 R CA 1.625 57.757 56.100 0.054 0.000 0.976 113 R CB -0.396 29.948 30.300 0.074 0.000 0.866 113 R HN 0.447 nan 8.270 nan 0.000 0.449 114 V N -1.275 118.643 119.914 0.006 0.000 2.949 114 V HA -0.033 4.086 4.120 -0.001 0.000 0.245 114 V C 0.023 175.892 176.094 -0.375 0.000 1.086 114 V CA 0.928 63.145 62.300 -0.139 0.000 1.097 114 V CB -0.103 31.683 31.823 -0.061 0.000 0.762 114 V HN 0.278 nan 8.190 nan 0.000 0.470 115 H N 0.696 119.760 119.070 -0.009 0.000 2.569 115 H HA 0.274 4.829 4.556 -0.001 0.000 0.247 115 H C -1.982 173.284 175.328 -0.104 0.000 1.346 115 H CA -1.412 54.596 56.048 -0.066 0.000 1.502 115 H CB 1.168 30.863 29.762 -0.113 0.000 1.512 115 H HN 0.103 nan 8.280 nan 0.000 0.502 116 P HA -0.118 nan 4.420 nan 0.000 0.234 116 P C 0.298 177.599 177.300 0.002 0.000 1.167 116 P CA 0.903 64.004 63.100 0.000 0.000 0.763 116 P CB 0.508 32.208 31.700 -0.001 0.000 0.835 117 D N -0.414 119.995 120.400 0.016 0.000 2.368 117 D HA 0.047 4.687 4.640 -0.001 0.000 0.218 117 D C 0.893 177.193 176.300 0.001 0.000 1.112 117 D CA -0.395 53.611 54.000 0.010 0.000 0.834 117 D CB -0.747 40.064 40.800 0.018 0.000 0.953 117 D HN 0.093 nan 8.370 nan 0.000 0.505 118 L N 0.642 121.851 121.223 -0.023 0.000 2.473 118 L HA 0.356 4.695 4.340 -0.001 0.000 0.265 118 L C 0.340 177.219 176.870 0.015 0.000 1.243 118 L CA -1.522 53.297 54.840 -0.034 0.000 0.822 118 L CB -0.198 41.768 42.059 -0.156 0.000 1.101 118 L HN 0.209 nan 8.230 nan 0.000 0.507 119 C N -0.787 118.550 119.300 0.062 0.000 2.634 119 C HA 0.903 5.362 4.460 -0.001 0.000 0.313 119 C C -0.146 174.937 174.990 0.155 0.000 1.198 119 C CA -0.947 58.128 59.018 0.095 0.000 1.605 119 C CB 0.863 28.663 27.740 0.100 0.000 2.196 119 C HN 0.759 nan 8.230 nan 0.000 0.486 120 V N 3.198 123.206 119.914 0.155 0.000 2.417 120 V HA 0.460 4.580 4.120 -0.001 0.000 0.291 120 V C -0.110 176.100 176.094 0.193 0.000 1.024 120 V CA -0.234 62.194 62.300 0.213 0.000 0.861 120 V CB 1.424 33.359 31.823 0.187 0.000 0.985 120 V HN 0.837 nan 8.190 nan 0.000 0.436 121 I N 4.814 125.512 120.570 0.214 0.000 2.330 121 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 121 I C -0.635 175.587 176.117 0.175 0.000 1.001 121 I CA -0.233 61.168 61.300 0.170 0.000 1.193 121 I CB 1.072 39.163 38.000 0.152 0.000 1.345 121 I HN 0.650 nan 8.210 nan 0.000 0.461 122 W N 8.404 129.651 121.300 -0.090 0.000 2.295 122 W HA 0.416 5.075 4.660 -0.002 0.000 0.333 122 W C -1.302 175.184 176.519 -0.055 0.000 0.990 122 W CA -0.538 56.753 57.345 -0.090 0.000 1.453 122 W CB 1.333 30.650 29.460 -0.238 0.000 1.263 122 W HN 0.098 nan 8.180 nan 0.000 0.380 123 V N 7.046 126.826 119.914 -0.222 0.000 2.389 123 V HA 0.210 4.330 4.120 -0.001 0.000 0.264 123 V C 0.065 175.948 176.094 -0.352 0.000 1.049 123 V CA 0.429 62.502 62.300 -0.379 0.000 0.932 123 V CB 0.825 32.044 31.823 -1.006 0.000 1.011 123 V HN 0.432 nan 8.190 nan 0.000 0.475 124 D N 3.240 123.640 120.400 0.000 0.000 2.653 124 D HA 0.473 5.112 4.640 -0.001 0.000 0.258 124 D C 0.275 176.684 176.300 0.182 0.000 1.252 124 D CA -0.044 54.035 54.000 0.131 0.000 0.777 124 D CB 2.553 43.597 40.800 0.407 0.000 1.339 124 D HN 0.369 nan 8.370 nan 0.000 0.422 125 A N 0.837 123.773 122.820 0.193 0.000 2.238 125 A HA 0.197 4.516 4.320 -0.001 0.000 0.210 125 A C 0.028 177.479 177.584 -0.222 0.000 1.179 125 A CA 0.831 52.857 52.037 -0.019 0.000 0.827 125 A CB -0.216 18.728 19.000 -0.094 0.000 0.856 125 A HN 0.482 nan 8.150 nan 0.000 0.488 126 H N -2.716 116.418 119.070 0.107 0.000 2.797 126 H HA 0.442 4.998 4.556 -0.001 0.000 0.372 126 H C 1.194 176.566 175.328 0.073 0.000 1.168 126 H CA 0.096 56.176 56.048 0.054 0.000 1.163 126 H CB 1.317 31.108 29.762 0.048 0.000 1.778 126 H HN 0.092 nan 8.280 nan 0.000 0.551 127 T N -2.669 111.870 114.554 -0.025 0.000 3.009 127 T HA -0.016 4.333 4.350 -0.001 0.000 0.258 127 T C 0.114 174.724 174.700 -0.149 0.000 1.063 127 T CA 0.454 62.335 62.100 -0.364 0.000 1.139 127 T CB -0.109 68.422 68.868 -0.561 0.000 0.890 127 T HN 0.659 nan 8.240 nan 0.000 0.471 128 D N 0.421 120.809 120.400 -0.019 0.000 2.708 128 D HA -0.141 4.498 4.640 -0.001 0.000 0.236 128 D C 0.030 176.276 176.300 -0.090 0.000 1.146 128 D CA 0.309 54.306 54.000 -0.005 0.000 0.662 128 D CB -1.569 39.326 40.800 0.158 0.000 1.059 128 D HN 0.547 nan 8.370 nan 0.000 0.428 129 I N -0.492 120.007 120.570 -0.119 0.000 3.816 129 I HA 0.011 4.181 4.170 -0.001 0.000 0.334 129 I C 0.240 176.282 176.117 -0.125 0.000 1.551 129 I CA -0.293 60.931 61.300 -0.128 0.000 1.153 129 I CB 0.121 38.038 38.000 -0.137 0.000 1.197 129 I HN -0.128 nan 8.210 nan 0.000 0.439 130 N N 1.671 120.311 118.700 -0.100 0.000 2.530 130 N HA 0.167 4.906 4.740 -0.001 0.000 0.273 130 N C 0.094 175.483 175.510 -0.202 0.000 1.173 130 N CA 0.279 53.264 53.050 -0.108 0.000 0.967 130 N CB 1.158 39.612 38.487 -0.054 0.000 1.109 130 N HN 0.241 nan 8.380 nan 0.000 0.453 131 T N -1.328 113.060 114.554 -0.277 0.000 2.936 131 T HA 0.412 4.762 4.350 -0.001 0.000 0.282 131 T C -1.894 172.591 174.700 -0.359 0.000 1.003 131 T CA -1.814 59.947 62.100 -0.564 0.000 1.005 131 T CB 1.711 70.180 68.868 -0.665 0.000 1.097 131 T HN 0.113 nan 8.240 nan 0.000 0.532 132 P HA -0.021 nan 4.420 nan 0.000 0.218 132 P C 1.310 178.583 177.300 -0.045 0.000 1.146 132 P CA 0.989 64.029 63.100 -0.101 0.000 0.813 132 P CB -0.080 31.643 31.700 0.039 0.000 0.778 133 L N -1.909 119.274 121.223 -0.067 0.000 2.307 133 L HA 0.002 4.341 4.340 -0.001 0.000 0.211 133 L C 2.149 178.998 176.870 -0.036 0.000 1.099 133 L CA 1.699 56.523 54.840 -0.026 0.000 0.816 133 L CB -1.112 40.953 42.059 0.009 0.000 0.952 133 L HN 0.100 nan 8.230 nan 0.000 0.455 134 T N -4.583 109.936 114.554 -0.058 0.000 3.044 134 T HA 0.023 4.372 4.350 -0.001 0.000 0.250 134 T C 0.935 175.616 174.700 -0.033 0.000 1.081 134 T CA 0.002 62.077 62.100 -0.042 0.000 1.040 134 T CB -0.609 68.234 68.868 -0.041 0.000 0.962 134 T HN 0.211 nan 8.240 nan 0.000 0.506 135 T N 1.315 115.848 114.554 -0.034 0.000 2.867 135 T HA 0.224 4.573 4.350 -0.001 0.000 0.297 135 T C 1.056 175.757 174.700 0.002 0.000 0.989 135 T CA -0.141 61.955 62.100 -0.007 0.000 1.159 135 T CB 1.292 70.166 68.868 0.009 0.000 0.928 135 T HN 0.136 nan 8.240 nan 0.000 0.538 136 S N 1.866 117.573 115.700 0.010 0.000 2.562 136 S HA 0.150 4.619 4.470 -0.001 0.000 0.221 136 S C 0.579 175.189 174.600 0.017 0.000 0.975 136 S CA 0.054 58.260 58.200 0.010 0.000 0.918 136 S CB -0.353 62.853 63.200 0.011 0.000 0.772 136 S HN 1.008 nan 8.310 nan 0.000 0.531 137 S N -1.270 114.447 115.700 0.028 0.000 2.566 137 S HA 0.567 5.037 4.470 -0.001 0.000 0.273 137 S C 0.677 175.302 174.600 0.041 0.000 1.157 137 S CA -0.334 57.885 58.200 0.031 0.000 0.938 137 S CB 1.020 64.243 63.200 0.038 0.000 1.087 137 S HN 0.086 nan 8.310 nan 0.000 0.474 138 G N 1.576 110.399 108.800 0.038 0.000 2.653 138 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.212 138 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.212 138 G C 0.314 175.255 174.900 0.068 0.000 1.138 138 G CA -0.135 45.001 45.100 0.059 0.000 0.782 138 G HN 0.751 nan 8.290 nan 0.000 0.535 139 N N 0.675 119.400 118.700 0.041 0.000 2.374 139 N HA -0.001 4.739 4.740 -0.001 0.000 0.269 139 N C 1.213 176.784 175.510 0.102 0.000 1.310 139 N CA 0.124 53.176 53.050 0.003 0.000 0.877 139 N CB 1.163 39.586 38.487 -0.107 0.000 1.096 139 N HN 0.105 nan 8.380 nan 0.000 0.484 140 L N 1.953 123.231 121.223 0.092 0.000 2.549 140 L HA -0.126 4.213 4.340 -0.001 0.000 0.229 140 L C 2.020 179.017 176.870 0.211 0.000 1.158 140 L CA 0.641 55.564 54.840 0.138 0.000 0.842 140 L CB -0.435 41.698 42.059 0.123 0.000 0.952 140 L HN 0.714 nan 8.230 nan 0.000 0.452 141 H N -3.001 116.107 119.070 0.064 0.000 2.546 141 H HA 0.040 4.595 4.556 -0.001 0.000 0.277 141 H C 1.832 177.216 175.328 0.095 0.000 1.004 141 H CA 0.510 56.606 56.048 0.081 0.000 1.231 141 H CB 0.021 29.812 29.762 0.048 0.000 1.382 141 H HN 0.215 nan 8.280 nan 0.000 0.580 142 G N 0.140 109.088 108.800 0.248 0.000 3.189 142 G HA2 0.029 3.988 3.960 -0.001 0.000 0.225 142 G HA3 0.029 3.988 3.960 -0.001 0.000 0.225 142 G C 0.927 175.865 174.900 0.064 0.000 1.159 142 G CA -0.257 44.874 45.100 0.053 0.000 0.763 142 G HN 0.462 nan 8.290 nan 0.000 0.549 143 Q N -0.129 119.737 119.800 0.110 0.000 2.189 143 Q HA 0.090 4.429 4.340 -0.001 0.000 0.223 143 Q C -0.955 175.148 176.000 0.171 0.000 0.828 143 Q CA -0.721 55.142 55.803 0.101 0.000 0.967 143 Q CB 0.769 29.605 28.738 0.163 0.000 1.139 143 Q HN 0.279 nan 8.270 nan 0.000 0.497 144 P HA -0.221 nan 4.420 nan 0.000 0.217 144 P C 1.363 178.738 177.300 0.125 0.000 1.162 144 P CA 1.431 64.636 63.100 0.174 0.000 0.901 144 P CB 0.055 31.941 31.700 0.310 0.000 0.793 145 V N 0.231 120.110 119.914 -0.057 0.000 2.759 145 V HA -0.160 3.959 4.120 -0.001 0.000 0.256 145 V C 2.861 178.927 176.094 -0.047 0.000 1.080 145 V CA 1.782 63.995 62.300 -0.144 0.000 1.101 145 V CB -1.776 29.823 31.823 -0.373 0.000 0.698 145 V HN 0.129 nan 8.190 nan 0.000 0.477 146 A N -0.507 122.289 122.820 -0.041 0.000 2.015 146 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 146 A C 1.899 179.426 177.584 -0.095 0.000 1.163 146 A CA 1.383 53.335 52.037 -0.143 0.000 0.646 146 A CB -0.582 18.199 19.000 -0.366 0.000 0.806 146 A HN 0.496 nan 8.150 nan 0.000 0.448 147 F N -0.556 119.352 119.950 -0.070 0.000 2.710 147 F HA 0.170 4.696 4.527 -0.001 0.000 0.298 147 F C 1.696 177.493 175.800 -0.006 0.000 1.137 147 F CA 0.636 58.634 58.000 -0.003 0.000 1.444 147 F CB 0.045 38.959 39.000 -0.143 0.000 1.111 147 F HN 0.097 nan 8.300 nan 0.000 0.580 148 L N -1.139 120.169 121.223 0.142 0.000 2.470 148 L HA 0.149 4.488 4.340 -0.001 0.000 0.219 148 L C 0.594 177.486 176.870 0.037 0.000 1.071 148 L CA 0.036 54.922 54.840 0.078 0.000 0.850 148 L CB -0.091 42.008 42.059 0.066 0.000 1.040 148 L HN -0.111 nan 8.230 nan 0.000 0.475 149 L N 1.143 122.380 121.223 0.024 0.000 2.455 149 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 149 L C 1.349 178.221 176.870 0.003 0.000 1.174 149 L CA 0.178 55.022 54.840 0.007 0.000 0.869 149 L CB 0.917 42.974 42.059 -0.003 0.000 1.130 149 L HN 0.131 nan 8.230 nan 0.000 0.474 150 K N 2.014 122.410 120.400 -0.005 0.000 2.057 150 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 150 K C 1.410 177.995 176.600 -0.024 0.000 1.050 150 K CA 1.318 57.595 56.287 -0.017 0.000 0.935 150 K CB 0.105 32.597 32.500 -0.014 0.000 0.715 150 K HN 0.534 nan 8.250 nan 0.000 0.439 151 E N 0.544 120.733 120.200 -0.018 0.000 2.401 151 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 151 E C 0.851 177.439 176.600 -0.020 0.000 1.023 151 E CA 0.602 56.988 56.400 -0.023 0.000 0.859 151 E CB 0.090 29.776 29.700 -0.024 0.000 0.780 151 E HN 0.048 nan 8.360 nan 0.000 0.523 152 L N -0.022 121.199 121.223 -0.005 0.000 2.728 152 L HA 0.167 4.506 4.340 -0.001 0.000 0.238 152 L C 0.124 176.973 176.870 -0.034 0.000 1.143 152 L CA -0.086 54.775 54.840 0.036 0.000 0.937 152 L CB 0.249 42.375 42.059 0.113 0.000 1.225 152 L HN -0.210 nan 8.230 nan 0.000 0.507 153 K N 0.670 121.013 120.400 -0.096 0.000 2.436 153 K HA 0.375 4.694 4.320 -0.001 0.000 0.282 153 K C 1.268 177.730 176.600 -0.231 0.000 1.044 153 K CA 0.941 57.113 56.287 -0.192 0.000 1.028 153 K CB -0.220 32.206 32.500 -0.123 0.000 0.919 153 K HN 0.249 nan 8.250 nan 0.000 0.474 154 G N 4.181 112.747 108.800 -0.390 0.000 2.162 154 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 154 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 154 G C 0.660 175.420 174.900 -0.234 0.000 0.976 154 G CA 0.396 45.313 45.100 -0.306 0.000 0.655 154 G HN 0.596 nan 8.290 nan 0.000 0.533 155 K N -0.574 119.694 120.400 -0.220 0.000 2.426 155 K HA 0.295 4.614 4.320 -0.001 0.000 0.193 155 K C 0.547 177.215 176.600 0.113 0.000 1.028 155 K CA 0.850 57.134 56.287 -0.005 0.000 1.047 155 K CB -0.074 32.486 32.500 0.100 0.000 0.821 155 K HN 0.810 nan 8.250 nan 0.000 0.513 156 F N -0.325 119.574 119.950 -0.087 0.000 2.641 156 F HA 0.509 5.035 4.527 -0.001 0.000 0.308 156 F C -2.825 172.949 175.800 -0.044 0.000 1.105 156 F CA -2.978 54.979 58.000 -0.072 0.000 0.964 156 F CB 0.198 39.122 39.000 -0.126 0.000 1.294 156 F HN -0.248 nan 8.300 nan 0.000 0.442 157 P HA 0.045 nan 4.420 nan 0.000 0.270 157 P C -0.876 176.494 177.300 0.117 0.000 1.221 157 P CA -0.074 63.112 63.100 0.144 0.000 0.788 157 P CB 0.730 32.612 31.700 0.303 0.000 0.904 158 D N 0.168 120.594 120.400 0.045 0.000 2.348 158 D HA 0.172 4.811 4.640 -0.001 0.000 0.253 158 D C -0.103 176.084 176.300 -0.189 0.000 1.161 158 D CA -0.042 53.935 54.000 -0.040 0.000 0.876 158 D CB 1.148 41.917 40.800 -0.051 0.000 1.160 158 D HN 0.014 nan 8.370 nan 0.000 0.459 159 V N 4.465 124.309 119.914 -0.116 0.000 2.407 159 V HA 0.184 4.303 4.120 -0.001 0.000 0.278 159 V C -2.056 173.969 176.094 -0.115 0.000 1.037 159 V CA -1.778 60.317 62.300 -0.342 0.000 0.900 159 V CB 1.367 33.309 31.823 0.197 0.000 0.983 159 V HN 0.340 nan 8.190 nan 0.000 0.459 160 P HA 0.195 nan 4.420 nan 0.000 0.258 160 P C 0.937 178.224 177.300 -0.021 0.000 1.187 160 P CA 1.477 64.508 63.100 -0.114 0.000 0.767 160 P CB 0.312 31.951 31.700 -0.101 0.000 0.770 161 G N 2.199 110.976 108.800 -0.039 0.000 2.278 161 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.210 161 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.210 161 G C 0.460 175.217 174.900 -0.238 0.000 1.000 161 G CA -0.464 44.537 45.100 -0.165 0.000 0.635 161 G HN 0.429 nan 8.290 nan 0.000 0.495 162 F N 2.626 122.576 119.950 0.000 0.000 2.639 162 F HA 0.269 4.796 4.527 -0.001 0.000 0.302 162 F C 2.286 177.889 175.800 -0.328 0.000 1.097 162 F CA 0.779 58.630 58.000 -0.249 0.000 1.294 162 F CB 0.674 39.607 39.000 -0.111 0.000 1.027 162 F HN 0.214 nan 8.300 nan 0.000 0.550 163 S N 0.493 116.205 115.700 0.020 0.000 2.419 163 S HA -0.232 4.237 4.470 -0.001 0.000 0.235 163 S C 1.843 176.465 174.600 0.036 0.000 1.019 163 S CA 1.207 59.426 58.200 0.032 0.000 0.982 163 S CB -0.936 62.309 63.200 0.076 0.000 0.789 163 S HN 0.730 nan 8.310 nan 0.000 0.490 164 W N 2.155 123.493 121.300 0.065 0.000 2.519 164 W HA 0.288 4.947 4.660 -0.001 0.000 0.266 164 W C -0.153 176.418 176.519 0.087 0.000 1.253 164 W CA -0.319 57.058 57.345 0.054 0.000 1.274 164 W CB -1.077 28.397 29.460 0.024 0.000 1.114 164 W HN -0.016 nan 8.180 nan 0.000 0.596 165 V N 3.729 123.242 119.914 -0.668 0.000 2.655 165 V HA 0.172 4.291 4.120 -0.001 0.000 0.300 165 V C 0.582 176.585 176.094 -0.153 0.000 1.044 165 V CA 0.709 62.677 62.300 -0.553 0.000 1.095 165 V CB 0.698 32.155 31.823 -0.610 0.000 0.952 165 V HN 0.165 nan 8.190 nan 0.000 0.485 166 T N 3.135 117.656 114.554 -0.056 0.000 2.965 166 T HA 0.452 4.801 4.350 -0.001 0.000 0.306 166 T C -2.672 172.028 174.700 0.001 0.000 0.991 166 T CA -1.932 60.160 62.100 -0.014 0.000 1.001 166 T CB 1.284 70.165 68.868 0.022 0.000 0.984 166 T HN 0.436 nan 8.240 nan 0.000 0.446 167 P HA 0.024 nan 4.420 nan 0.000 0.255 167 P C 0.980 178.287 177.300 0.012 0.000 1.151 167 P CA -0.168 62.934 63.100 0.004 0.000 0.767 167 P CB -0.112 31.578 31.700 -0.016 0.000 0.736 168 C N 3.286 122.600 119.300 0.023 0.000 3.038 168 C HA 0.484 4.943 4.460 -0.001 0.000 0.279 168 C C 0.778 175.775 174.990 0.012 0.000 1.276 168 C CA -0.582 58.449 59.018 0.021 0.000 1.697 168 C CB -1.488 26.273 27.740 0.035 0.000 2.032 168 C HN 0.549 nan 8.230 nan 0.000 0.636 169 I N -0.395 120.182 120.570 0.010 0.000 2.865 169 I HA 0.765 4.934 4.170 -0.001 0.000 0.302 169 I C -0.455 175.666 176.117 0.005 0.000 1.140 169 I CA -0.481 60.823 61.300 0.007 0.000 1.021 169 I CB 2.211 40.216 38.000 0.009 0.000 1.233 169 I HN 0.091 nan 8.210 nan 0.000 0.427 170 S N 2.914 118.619 115.700 0.007 0.000 2.638 170 S HA 0.711 5.180 4.470 -0.001 0.000 0.298 170 S C 1.052 175.665 174.600 0.022 0.000 1.111 170 S CA -0.171 58.033 58.200 0.008 0.000 1.027 170 S CB 1.821 65.023 63.200 0.003 0.000 1.064 170 S HN 1.099 nan 8.310 nan 0.000 0.525 171 A N 1.448 124.282 122.820 0.024 0.000 1.997 171 A HA -0.176 4.143 4.320 -0.001 0.000 0.221 171 A C 1.891 179.534 177.584 0.099 0.000 1.172 171 A CA 2.189 54.254 52.037 0.047 0.000 0.645 171 A CB -0.959 18.061 19.000 0.032 0.000 0.813 171 A HN 0.817 nan 8.150 nan 0.000 0.454 172 K N -0.161 120.289 120.400 0.083 0.000 2.589 172 K HA -0.025 4.294 4.320 -0.001 0.000 0.192 172 K C -0.085 176.564 176.600 0.081 0.000 1.029 172 K CA 0.959 57.307 56.287 0.101 0.000 1.031 172 K CB -0.000 32.505 32.500 0.008 0.000 0.821 172 K HN 0.440 nan 8.250 nan 0.000 0.502 173 D N -0.511 119.947 120.400 0.095 0.000 2.503 173 D HA 0.135 4.775 4.640 -0.001 0.000 0.218 173 D C -0.443 175.928 176.300 0.119 0.000 1.183 173 D CA -0.032 54.021 54.000 0.087 0.000 0.827 173 D CB 0.715 41.538 40.800 0.039 0.000 1.034 173 D HN 0.185 nan 8.370 nan 0.000 0.510 174 I N 1.101 121.746 120.570 0.125 0.000 2.545 174 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 174 I C -1.429 174.720 176.117 0.053 0.000 1.040 174 I CA -0.787 60.537 61.300 0.040 0.000 1.068 174 I CB 2.271 40.209 38.000 -0.103 0.000 1.251 174 I HN -0.414 nan 8.210 nan 0.000 0.424 175 V N 7.638 127.577 119.914 0.042 0.000 2.483 175 V HA 0.368 4.487 4.120 -0.001 0.000 0.297 175 V C -1.025 175.122 176.094 0.088 0.000 1.027 175 V CA -0.515 61.842 62.300 0.095 0.000 0.855 175 V CB 1.571 33.505 31.823 0.184 0.000 0.995 175 V HN 0.494 nan 8.190 nan 0.000 0.424 176 Y N 4.967 125.396 120.300 0.215 0.000 2.310 176 Y HA 0.661 5.210 4.550 -0.001 0.000 0.326 176 Y C 0.282 176.339 175.900 0.262 0.000 1.151 176 Y CA -0.394 57.853 58.100 0.245 0.000 1.195 176 Y CB 1.358 39.931 38.460 0.189 0.000 1.210 176 Y HN 0.435 nan 8.280 nan 0.000 0.483 177 I N 1.476 122.267 120.570 0.367 0.000 2.534 177 I HA 0.463 4.632 4.170 -0.001 0.000 0.288 177 I C 0.401 176.613 176.117 0.158 0.000 1.077 177 I CA -0.639 60.799 61.300 0.229 0.000 1.051 177 I CB 2.146 40.191 38.000 0.075 0.000 1.234 177 I HN 0.788 nan 8.210 nan 0.000 0.425 178 G N 5.093 113.982 108.800 0.149 0.000 2.131 178 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.223 178 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.223 178 G C 0.003 174.952 174.900 0.082 0.000 0.990 178 G CA -0.628 44.529 45.100 0.094 0.000 0.671 178 G HN 0.478 nan 8.290 nan 0.000 0.521 179 L N 0.009 121.293 121.223 0.102 0.000 2.499 179 L HA 0.406 4.746 4.340 -0.001 0.000 0.273 179 L C 1.659 178.510 176.870 -0.032 0.000 1.195 179 L CA 1.072 55.918 54.840 0.010 0.000 0.882 179 L CB 0.480 42.518 42.059 -0.036 0.000 1.133 179 L HN 0.561 nan 8.230 nan 0.000 0.483 180 R N 0.266 120.701 120.500 -0.108 0.000 2.395 180 R HA 0.163 4.502 4.340 -0.001 0.000 0.280 180 R C -0.736 175.464 176.300 -0.166 0.000 0.742 180 R CA -0.373 55.662 56.100 -0.108 0.000 0.969 180 R CB 0.234 30.493 30.300 -0.068 0.000 1.679 180 R HN 0.504 nan 8.270 nan 0.000 0.480 181 D N 1.286 121.538 120.400 -0.247 0.000 2.714 181 D HA 0.213 4.853 4.640 -0.001 0.000 0.264 181 D C -1.395 174.808 176.300 -0.162 0.000 1.231 181 D CA -0.220 53.636 54.000 -0.239 0.000 0.802 181 D CB 1.581 42.136 40.800 -0.409 0.000 1.319 181 D HN 0.057 nan 8.370 nan 0.000 0.528 182 V N 1.945 121.782 119.914 -0.127 0.000 2.435 182 V HA 0.400 4.520 4.120 -0.001 0.000 0.290 182 V C 0.322 176.376 176.094 -0.066 0.000 1.030 182 V CA -0.880 61.359 62.300 -0.103 0.000 0.881 182 V CB 1.734 33.472 31.823 -0.141 0.000 0.983 182 V HN 0.270 nan 8.190 nan 0.000 0.445 183 D N 5.762 126.141 120.400 -0.035 0.000 2.362 183 D HA 0.220 4.860 4.640 -0.001 0.000 0.242 183 D C -1.461 174.837 176.300 -0.003 0.000 1.132 183 D CA -1.662 52.327 54.000 -0.019 0.000 0.907 183 D CB 1.383 42.179 40.800 -0.008 0.000 1.195 183 D HN 0.240 nan 8.370 nan 0.000 0.429 184 P HA -0.125 nan 4.420 nan 0.000 0.216 184 P C 1.345 178.686 177.300 0.069 0.000 1.153 184 P CA 1.520 64.633 63.100 0.023 0.000 0.858 184 P CB 0.213 31.908 31.700 -0.009 0.000 0.789 185 G N 0.017 108.838 108.800 0.036 0.000 2.421 185 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 185 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 185 G C 1.426 176.366 174.900 0.067 0.000 1.171 185 G CA 0.699 45.832 45.100 0.056 0.000 0.775 185 G HN 0.288 nan 8.290 nan 0.000 0.543 186 E N -0.561 119.643 120.200 0.007 0.000 2.153 186 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 186 E C 2.155 178.712 176.600 -0.072 0.000 0.988 186 E CA 0.731 57.098 56.400 -0.055 0.000 0.811 186 E CB -0.272 29.373 29.700 -0.091 0.000 0.746 186 E HN 0.582 nan 8.360 nan 0.000 0.466 187 H N -0.384 118.624 119.070 -0.104 0.000 2.395 187 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 187 H C 1.947 177.242 175.328 -0.055 0.000 1.070 187 H CA 1.244 57.214 56.048 -0.131 0.000 1.356 187 H CB 0.076 29.771 29.762 -0.112 0.000 1.401 187 H HN 0.215 nan 8.280 nan 0.000 0.524 188 Y N 1.404 121.640 120.300 -0.107 0.000 2.181 188 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 188 Y C 2.442 178.251 175.900 -0.151 0.000 1.146 188 Y CA 1.488 59.517 58.100 -0.119 0.000 1.164 188 Y CB -0.614 37.816 38.460 -0.050 0.000 0.982 188 Y HN 0.117 nan 8.280 nan 0.000 0.515 189 I N 0.587 121.040 120.570 -0.195 0.000 2.142 189 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 189 I C 2.521 178.476 176.117 -0.270 0.000 1.078 189 I CA 2.036 63.182 61.300 -0.258 0.000 1.343 189 I CB -0.625 37.298 38.000 -0.128 0.000 1.046 189 I HN 0.360 nan 8.210 nan 0.000 0.405 190 I N -1.436 118.971 120.570 -0.272 0.000 2.394 190 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 190 I C 2.418 178.389 176.117 -0.244 0.000 1.136 190 I CA 1.418 62.570 61.300 -0.246 0.000 1.425 190 I CB -0.435 37.360 38.000 -0.342 0.000 1.079 190 I HN 0.061 nan 8.210 nan 0.000 0.425 191 K N 1.298 121.478 120.400 -0.367 0.000 2.007 191 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 191 K C 2.245 178.701 176.600 -0.241 0.000 1.047 191 K CA 1.880 57.987 56.287 -0.299 0.000 0.937 191 K CB -0.769 31.497 32.500 -0.391 0.000 0.718 191 K HN 0.334 nan 8.250 nan 0.000 0.438 192 T N 2.068 116.402 114.554 -0.367 0.000 2.684 192 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 192 T C 1.696 176.265 174.700 -0.219 0.000 1.036 192 T CA 1.114 62.997 62.100 -0.362 0.000 1.148 192 T CB -0.122 68.340 68.868 -0.678 0.000 0.863 192 T HN -0.031 nan 8.240 nan 0.000 0.436 193 L N 0.382 121.487 121.223 -0.197 0.000 2.478 193 L HA 0.275 4.614 4.340 -0.001 0.000 0.223 193 L C 1.823 178.659 176.870 -0.057 0.000 1.140 193 L CA 0.840 55.614 54.840 -0.109 0.000 0.842 193 L CB -0.979 41.026 42.059 -0.090 0.000 0.953 193 L HN 0.487 nan 8.230 nan 0.000 0.452 194 G N 0.150 108.914 108.800 -0.059 0.000 2.246 194 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.273 194 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.273 194 G C 0.370 175.287 174.900 0.029 0.000 1.055 194 G CA 0.103 45.194 45.100 -0.015 0.000 0.851 194 G HN 0.299 nan 8.290 nan 0.000 0.500 195 I N -0.390 120.210 120.570 0.050 0.000 2.575 195 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 195 I C 0.822 177.002 176.117 0.105 0.000 1.085 195 I CA -0.516 60.848 61.300 0.107 0.000 1.403 195 I CB 0.964 39.058 38.000 0.157 0.000 1.409 195 I HN -0.004 nan 8.210 nan 0.000 0.557 196 K N 6.641 127.024 120.400 -0.029 0.000 2.297 196 K HA 0.301 4.621 4.320 -0.001 0.000 0.286 196 K C -1.232 175.314 176.600 -0.090 0.000 1.053 196 K CA 0.007 56.106 56.287 -0.313 0.000 0.940 196 K CB 0.341 32.328 32.500 -0.854 0.000 1.019 196 K HN 0.406 nan 8.250 nan 0.000 0.475 197 Y N 1.082 121.233 120.300 -0.248 0.000 2.562 197 Y HA 0.648 5.197 4.550 -0.002 0.000 0.345 197 Y C -1.422 174.302 175.900 -0.294 0.000 1.045 197 Y CA -1.557 56.500 58.100 -0.071 0.000 1.028 197 Y CB 1.094 39.562 38.460 0.013 0.000 1.297 197 Y HN 0.300 nan 8.280 nan 0.000 0.463 198 F N 2.454 122.481 119.950 0.128 0.000 2.532 198 F HA 0.508 5.034 4.527 -0.002 0.000 0.365 198 F C 0.307 176.196 175.800 0.147 0.000 1.112 198 F CA -0.651 57.375 58.000 0.042 0.000 1.082 198 F CB 1.569 40.560 39.000 -0.014 0.000 1.319 198 F HN 0.746 nan 8.300 nan 0.000 0.457 199 S N 2.303 118.200 115.700 0.328 0.000 2.661 199 S HA 0.263 4.732 4.470 -0.001 0.000 0.265 199 S C 1.441 176.135 174.600 0.156 0.000 1.225 199 S CA -0.798 57.535 58.200 0.223 0.000 0.986 199 S CB 0.804 64.118 63.200 0.190 0.000 1.008 199 S HN 0.482 nan 8.310 nan 0.000 0.565 200 M N 1.468 121.126 119.600 0.096 0.000 2.202 200 M HA -0.087 4.392 4.480 -0.001 0.000 0.262 200 M C 2.513 178.851 176.300 0.064 0.000 1.063 200 M CA 2.213 57.555 55.300 0.070 0.000 1.097 200 M CB -2.333 30.293 32.600 0.042 0.000 1.382 200 M HN 1.043 nan 8.290 nan 0.000 0.413 201 T N -2.111 112.482 114.554 0.064 0.000 2.821 201 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 201 T C 1.668 176.404 174.700 0.060 0.000 1.046 201 T CA 1.508 63.639 62.100 0.050 0.000 1.139 201 T CB -0.109 68.784 68.868 0.042 0.000 0.871 201 T HN 0.236 nan 8.240 nan 0.000 0.454 202 E N 0.719 120.973 120.200 0.091 0.000 2.107 202 E HA 0.053 4.403 4.350 -0.001 0.000 0.191 202 E C 2.326 179.002 176.600 0.126 0.000 0.982 202 E CA 0.686 57.155 56.400 0.115 0.000 0.809 202 E CB -0.503 29.294 29.700 0.161 0.000 0.756 202 E HN 0.406 nan 8.360 nan 0.000 0.459 203 V N 1.498 121.478 119.914 0.110 0.000 2.427 203 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 203 V C 1.484 177.589 176.094 0.019 0.000 1.051 203 V CA 1.811 64.140 62.300 0.048 0.000 1.048 203 V CB -0.388 31.455 31.823 0.034 0.000 0.666 203 V HN 0.241 nan 8.190 nan 0.000 0.456 204 D N -0.070 120.348 120.400 0.029 0.000 2.117 204 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 204 D C 2.181 178.488 176.300 0.011 0.000 0.982 204 D CA 1.316 55.325 54.000 0.016 0.000 0.828 204 D CB -0.066 40.746 40.800 0.020 0.000 0.967 204 D HN 0.406 nan 8.370 nan 0.000 0.464 205 K N 0.328 120.741 120.400 0.022 0.000 2.062 205 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 205 K C 2.064 178.672 176.600 0.013 0.000 1.051 205 K CA 0.683 56.981 56.287 0.017 0.000 0.941 205 K CB 0.137 32.651 32.500 0.023 0.000 0.719 205 K HN 0.102 nan 8.250 nan 0.000 0.440 206 L N -0.768 120.467 121.223 0.019 0.000 2.425 206 L HA 0.288 4.627 4.340 -0.001 0.000 0.215 206 L C 0.732 177.580 176.870 -0.037 0.000 1.065 206 L CA 0.137 54.979 54.840 0.004 0.000 0.842 206 L CB 0.220 42.300 42.059 0.035 0.000 1.033 206 L HN 0.360 nan 8.230 nan 0.000 0.474 207 G N 0.548 109.317 108.800 -0.051 0.000 2.719 207 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.686 207 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.686 207 G C 0.035 174.844 174.900 -0.152 0.000 1.201 207 G CA -0.274 44.767 45.100 -0.098 0.000 0.768 207 G HN -0.015 nan 8.290 nan 0.000 0.629 208 I N 2.248 122.695 120.570 -0.204 0.000 2.399 208 I HA -0.001 4.169 4.170 -0.001 0.000 0.254 208 I C 2.594 178.537 176.117 -0.290 0.000 1.146 208 I CA 3.162 64.312 61.300 -0.250 0.000 1.412 208 I CB -0.595 37.242 38.000 -0.272 0.000 1.076 208 I HN 0.954 nan 8.210 nan 0.000 0.432 209 G N -0.163 108.428 108.800 -0.349 0.000 2.511 209 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.216 209 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.216 209 G C 1.759 176.595 174.900 -0.107 0.000 1.218 209 G CA 1.064 46.040 45.100 -0.206 0.000 0.788 209 G HN 0.316 nan 8.290 nan 0.000 0.560 210 K N -0.047 120.284 120.400 -0.114 0.000 2.103 210 K HA -0.037 4.283 4.320 -0.001 0.000 0.207 210 K C 2.585 179.072 176.600 -0.189 0.000 1.048 210 K CA 1.106 57.339 56.287 -0.090 0.000 0.930 210 K CB -0.566 31.909 32.500 -0.043 0.000 0.716 210 K HN 0.183 nan 8.250 nan 0.000 0.444 211 V N 0.600 120.321 119.914 -0.322 0.000 2.233 211 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 211 V C 2.340 177.993 176.094 -0.734 0.000 1.050 211 V CA 1.937 63.780 62.300 -0.762 0.000 1.010 211 V CB -0.444 30.956 31.823 -0.705 0.000 0.637 211 V HN 0.371 nan 8.190 nan 0.000 0.444 212 M N -0.575 118.737 119.600 -0.480 0.000 2.117 212 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 212 M C 2.168 178.121 176.300 -0.578 0.000 1.065 212 M CA 1.629 56.574 55.300 -0.592 0.000 1.114 212 M CB -1.383 30.984 32.600 -0.388 0.000 1.361 212 M HN 0.499 nan 8.290 nan 0.000 0.408 213 E N 0.325 120.373 120.200 -0.254 0.000 2.118 213 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 213 E C 1.752 178.348 176.600 -0.007 0.000 0.992 213 E CA 1.440 57.800 56.400 -0.067 0.000 0.804 213 E CB 0.153 29.849 29.700 -0.006 0.000 0.741 213 E HN 0.580 nan 8.360 nan 0.000 0.458 214 E N -0.932 119.241 120.200 -0.046 0.000 2.190 214 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 214 E C 2.148 178.851 176.600 0.172 0.000 0.978 214 E CA 1.166 57.630 56.400 0.107 0.000 0.839 214 E CB 0.168 30.003 29.700 0.225 0.000 0.787 214 E HN 0.395 nan 8.360 nan 0.000 0.473 215 T N -0.400 114.153 114.554 -0.001 0.000 2.746 215 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 215 T C 1.683 176.576 174.700 0.322 0.000 1.039 215 T CA 0.859 63.037 62.100 0.130 0.000 1.142 215 T CB -0.375 68.431 68.868 -0.103 0.000 0.866 215 T HN -0.044 nan 8.240 nan 0.000 0.444 216 F N 3.025 123.040 119.950 0.108 0.000 2.084 216 F HA 0.020 4.546 4.527 -0.000 0.000 0.296 216 F C 3.173 179.035 175.800 0.103 0.000 1.111 216 F CA 0.687 58.740 58.000 0.089 0.000 1.224 216 F CB -1.448 37.580 39.000 0.045 0.000 0.991 216 F HN 0.394 nan 8.300 nan 0.000 0.471 217 S N -0.770 115.115 115.700 0.310 0.000 2.419 217 S HA -0.264 4.205 4.470 -0.001 0.000 0.233 217 S C 1.964 176.686 174.600 0.203 0.000 1.016 217 S CA 1.021 59.343 58.200 0.204 0.000 0.974 217 S CB -1.459 61.839 63.200 0.163 0.000 0.786 217 S HN 0.494 nan 8.310 nan 0.000 0.492 218 Y N 1.957 122.336 120.300 0.133 0.000 2.184 218 Y HA 0.147 4.696 4.550 -0.001 0.000 0.290 218 Y C 1.946 177.906 175.900 0.099 0.000 1.129 218 Y CA 1.277 59.441 58.100 0.106 0.000 1.144 218 Y CB -0.300 38.232 38.460 0.121 0.000 0.995 218 Y HN 0.189 nan 8.280 nan 0.000 0.513 219 L N -0.285 121.069 121.223 0.217 0.000 2.049 219 L HA -0.080 4.259 4.340 -0.001 0.000 0.203 219 L C 1.517 178.404 176.870 0.029 0.000 1.074 219 L CA 0.828 55.724 54.840 0.094 0.000 0.749 219 L CB -0.305 41.905 42.059 0.253 0.000 0.907 219 L HN 0.186 nan 8.230 nan 0.000 0.439 220 L N -0.253 121.012 121.223 0.070 0.000 2.737 220 L HA 0.186 4.525 4.340 -0.001 0.000 0.236 220 L C 1.971 178.845 176.870 0.007 0.000 1.219 220 L CA -0.198 54.646 54.840 0.006 0.000 1.021 220 L CB -0.695 41.336 42.059 -0.047 0.000 1.291 220 L HN 0.165 nan 8.230 nan 0.000 0.470 221 G N 0.990 109.794 108.800 0.006 0.000 2.604 221 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 221 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 221 G C 1.746 176.640 174.900 -0.009 0.000 1.265 221 G CA 0.526 45.629 45.100 0.005 0.000 0.804 221 G HN 0.325 nan 8.290 nan 0.000 0.579 222 R N 0.307 120.791 120.500 -0.026 0.000 2.080 222 R HA 0.101 4.440 4.340 -0.001 0.000 0.222 222 R C 0.396 176.683 176.300 -0.021 0.000 1.107 222 R CA 0.934 57.020 56.100 -0.022 0.000 0.980 222 R CB -0.066 30.217 30.300 -0.028 0.000 0.879 222 R HN 0.343 nan 8.270 nan 0.000 0.439 223 K N 1.583 121.967 120.400 -0.026 0.000 2.443 223 K HA 0.300 4.619 4.320 -0.001 0.000 0.252 223 K C -1.301 175.283 176.600 -0.027 0.000 0.933 223 K CA -0.623 55.650 56.287 -0.023 0.000 0.792 223 K CB 2.132 34.621 32.500 -0.019 0.000 1.185 223 K HN -0.189 nan 8.250 nan 0.000 0.425 224 K N 3.868 124.250 120.400 -0.030 0.000 2.349 224 K HA 0.155 4.474 4.320 -0.001 0.000 0.289 224 K C 0.090 176.671 176.600 -0.031 0.000 1.064 224 K CA -0.176 56.086 56.287 -0.043 0.000 0.947 224 K CB 0.571 33.039 32.500 -0.053 0.000 1.007 224 K HN 0.677 nan 8.250 nan 0.000 0.478 225 R N 2.129 122.611 120.500 -0.031 0.000 2.930 225 R HA 0.525 4.864 4.340 -0.001 0.000 0.257 225 R C -3.009 173.276 176.300 -0.025 0.000 1.107 225 R CA -2.549 53.541 56.100 -0.017 0.000 0.999 225 R CB 0.116 30.413 30.300 -0.005 0.000 1.209 225 R HN 0.161 nan 8.270 nan 0.000 0.486 226 P HA 0.107 nan 4.420 nan 0.000 0.267 226 P C -0.698 176.625 177.300 0.039 0.000 1.205 226 P CA 0.226 63.305 63.100 -0.036 0.000 0.765 226 P CB 0.409 32.028 31.700 -0.134 0.000 0.828 227 I N 3.157 123.768 120.570 0.069 0.000 2.336 227 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 227 I C 0.473 176.716 176.117 0.210 0.000 0.991 227 I CA -0.530 60.841 61.300 0.119 0.000 1.227 227 I CB 0.808 38.847 38.000 0.065 0.000 1.366 227 I HN 0.428 nan 8.210 nan 0.000 0.466 228 H N 6.631 125.808 119.070 0.178 0.000 2.595 228 H HA 0.461 5.016 4.556 -0.001 0.000 0.313 228 H C -1.257 174.154 175.328 0.139 0.000 1.023 228 H CA -0.808 55.368 56.048 0.215 0.000 1.218 228 H CB 1.299 31.264 29.762 0.338 0.000 1.403 228 H HN 0.466 nan 8.280 nan 0.000 0.477 229 L N 4.799 125.964 121.223 -0.096 0.000 2.255 229 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 229 L C -0.669 176.164 176.870 -0.062 0.000 1.046 229 L CA 0.129 54.963 54.840 -0.011 0.000 0.816 229 L CB 1.125 43.180 42.059 -0.006 0.000 1.197 229 L HN 0.548 nan 8.230 nan 0.000 0.427 230 S N 5.261 120.966 115.700 0.008 0.000 2.420 230 S HA 0.465 4.934 4.470 -0.001 0.000 0.313 230 S C -0.890 173.535 174.600 -0.292 0.000 1.079 230 S CA -0.297 57.811 58.200 -0.154 0.000 1.104 230 S CB -0.061 62.941 63.200 -0.330 0.000 0.969 230 S HN 0.439 nan 8.310 nan 0.000 0.471 231 F N 4.186 123.977 119.950 -0.265 0.000 2.347 231 F HA 0.345 4.871 4.527 -0.001 0.000 0.366 231 F C -0.032 175.651 175.800 -0.195 0.000 1.107 231 F CA -1.383 56.490 58.000 -0.212 0.000 1.058 231 F CB 0.850 39.767 39.000 -0.139 0.000 1.236 231 F HN 0.386 nan 8.300 nan 0.000 0.456 232 D N 4.633 124.987 120.400 -0.076 0.000 2.313 232 D HA 0.113 4.752 4.640 -0.001 0.000 0.239 232 D C 1.143 177.583 176.300 0.233 0.000 1.142 232 D CA 0.072 54.089 54.000 0.027 0.000 0.847 232 D CB 1.770 42.532 40.800 -0.063 0.000 1.082 232 D HN 0.400 nan 8.370 nan 0.000 0.480 233 V N 3.666 123.730 119.914 0.251 0.000 2.439 233 V HA -0.313 3.806 4.120 -0.001 0.000 0.253 233 V C 1.637 177.868 176.094 0.229 0.000 1.074 233 V CA 2.404 64.854 62.300 0.250 0.000 1.076 233 V CB -0.586 31.320 31.823 0.138 0.000 0.664 233 V HN 0.710 nan 8.190 nan 0.000 0.461 234 D N -0.066 120.443 120.400 0.181 0.000 2.390 234 D HA -0.006 4.633 4.640 -0.001 0.000 0.235 234 D C 1.799 178.209 176.300 0.183 0.000 1.040 234 D CA 0.962 55.073 54.000 0.185 0.000 0.923 234 D CB -0.480 40.440 40.800 0.198 0.000 0.886 234 D HN 0.366 nan 8.370 nan 0.000 0.532 235 G N -0.184 108.715 108.800 0.166 0.000 2.511 235 G HA2 0.065 4.024 3.960 -0.001 0.000 0.217 235 G HA3 0.065 4.024 3.960 -0.001 0.000 0.217 235 G C 0.687 175.675 174.900 0.147 0.000 1.133 235 G CA -0.036 45.123 45.100 0.099 0.000 0.792 235 G HN 0.282 nan 8.290 nan 0.000 0.539 236 L N 0.121 121.478 121.223 0.223 0.000 2.375 236 L HA 0.338 4.677 4.340 -0.001 0.000 0.268 236 L C -0.127 176.914 176.870 0.284 0.000 1.058 236 L CA -0.999 53.999 54.840 0.264 0.000 0.803 236 L CB 1.224 43.459 42.059 0.293 0.000 1.212 236 L HN -0.028 nan 8.230 nan 0.000 0.451 237 D N 1.122 121.747 120.400 0.376 0.000 2.449 237 D HA 0.027 4.666 4.640 -0.001 0.000 0.236 237 D C -1.717 174.666 176.300 0.138 0.000 1.149 237 D CA -0.787 53.347 54.000 0.223 0.000 0.878 237 D CB 1.124 42.023 40.800 0.165 0.000 1.198 237 D HN 0.212 nan 8.370 nan 0.000 0.446 238 P HA -0.129 nan 4.420 nan 0.000 0.223 238 P C 1.125 178.389 177.300 -0.061 0.000 1.144 238 P CA 0.311 63.425 63.100 0.022 0.000 0.783 238 P CB 0.202 31.910 31.700 0.013 0.000 0.771 239 V N -2.237 117.541 119.914 -0.227 0.000 2.970 239 V HA -0.135 3.984 4.120 -0.001 0.000 0.260 239 V C 1.272 177.111 176.094 -0.424 0.000 1.100 239 V CA 1.631 63.696 62.300 -0.391 0.000 1.122 239 V CB -0.878 30.584 31.823 -0.601 0.000 0.721 239 V HN -0.055 nan 8.190 nan 0.000 0.483 240 F N 0.466 120.453 119.950 0.062 0.000 2.490 240 F HA 0.224 4.750 4.527 -0.001 0.000 0.280 240 F C 1.591 177.441 175.800 0.083 0.000 1.030 240 F CA 0.915 58.965 58.000 0.083 0.000 1.367 240 F CB -0.418 38.667 39.000 0.142 0.000 1.131 240 F HN 0.200 nan 8.300 nan 0.000 0.632 241 T N -1.279 113.431 114.554 0.260 0.000 3.444 241 T HA 0.277 4.626 4.350 -0.001 0.000 0.265 241 T C -1.988 172.782 174.700 0.117 0.000 1.537 241 T CA -1.700 60.506 62.100 0.176 0.000 1.530 241 T CB 0.610 69.590 68.868 0.186 0.000 0.958 241 T HN -0.095 nan 8.240 nan 0.000 0.684 242 P HA 0.003 nan 4.420 nan 0.000 0.218 242 P C 0.734 178.067 177.300 0.055 0.000 1.149 242 P CA 0.593 63.725 63.100 0.053 0.000 0.817 242 P CB -0.065 31.651 31.700 0.028 0.000 0.785 243 A N 0.896 123.751 122.820 0.058 0.000 2.915 243 A HA 0.438 4.758 4.320 -0.001 0.000 0.292 243 A C 0.271 177.891 177.584 0.060 0.000 1.632 243 A CA 0.199 52.267 52.037 0.052 0.000 1.337 243 A CB -1.103 17.924 19.000 0.045 0.000 1.111 243 A HN 0.301 nan 8.150 nan 0.000 0.569 244 T N -2.213 112.379 114.554 0.063 0.000 2.792 244 T HA 0.574 4.923 4.350 -0.001 0.000 0.303 244 T C 1.128 175.868 174.700 0.066 0.000 1.310 244 T CA -0.071 62.071 62.100 0.070 0.000 1.007 244 T CB 1.235 70.156 68.868 0.088 0.000 1.335 244 T HN 0.428 nan 8.240 nan 0.000 0.504 245 G N 0.275 109.117 108.800 0.071 0.000 2.394 245 G HA2 0.208 4.167 3.960 -0.001 0.000 0.215 245 G HA3 0.208 4.167 3.960 -0.001 0.000 0.215 245 G C 0.405 175.351 174.900 0.078 0.000 1.165 245 G CA 0.548 45.693 45.100 0.074 0.000 0.784 245 G HN 0.804 nan 8.290 nan 0.000 0.535 246 T N 2.814 117.414 114.554 0.077 0.000 3.327 246 T HA 0.406 4.755 4.350 -0.001 0.000 0.373 246 T C -2.806 172.000 174.700 0.177 0.000 1.589 246 T CA -0.954 61.213 62.100 0.111 0.000 1.497 246 T CB 2.214 71.121 68.868 0.065 0.000 1.032 246 T HN 0.092 nan 8.240 nan 0.000 0.640 247 P HA 0.451 nan 4.420 nan 0.000 0.279 247 P C -0.812 176.548 177.300 0.100 0.000 1.239 247 P CA -0.371 62.799 63.100 0.118 0.000 0.789 247 P CB 1.385 33.133 31.700 0.080 0.000 0.933 248 V N 3.233 123.196 119.914 0.081 0.000 2.638 248 V HA 0.219 4.338 4.120 -0.001 0.000 0.306 248 V C 0.714 176.824 176.094 0.027 0.000 1.052 248 V CA -1.014 61.306 62.300 0.034 0.000 0.885 248 V CB 1.937 33.746 31.823 -0.024 0.000 0.999 248 V HN 0.502 nan 8.190 nan 0.000 0.424 249 V N 1.361 121.283 119.914 0.013 0.000 3.096 249 V HA 0.753 4.873 4.120 -0.001 0.000 0.306 249 V C 1.238 177.340 176.094 0.013 0.000 1.088 249 V CA 0.584 62.889 62.300 0.009 0.000 1.129 249 V CB 0.465 32.288 31.823 -0.001 0.000 1.014 249 V HN 1.943 nan 8.190 nan 0.000 0.486 250 G N 1.360 110.173 108.800 0.022 0.000 2.160 250 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.244 250 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.244 250 G C 0.481 175.414 174.900 0.054 0.000 1.022 250 G CA 0.236 45.355 45.100 0.032 0.000 0.741 250 G HN 1.751 nan 8.290 nan 0.000 0.508 251 G N -1.106 107.743 108.800 0.082 0.000 2.535 251 G HA2 0.642 4.602 3.960 -0.001 0.000 0.282 251 G HA3 0.642 4.602 3.960 -0.001 0.000 0.282 251 G C 0.538 175.524 174.900 0.144 0.000 1.350 251 G CA -0.904 44.261 45.100 0.108 0.000 1.039 251 G HN 0.675 nan 8.290 nan 0.000 0.509 252 L N 0.447 121.754 121.223 0.140 0.000 2.461 252 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 252 L C 1.264 178.239 176.870 0.175 0.000 1.197 252 L CA -0.370 54.543 54.840 0.122 0.000 0.836 252 L CB 0.957 43.067 42.059 0.085 0.000 1.105 252 L HN 0.627 nan 8.230 nan 0.000 0.477 253 S N 0.831 116.589 115.700 0.098 0.000 2.669 253 S HA 0.094 4.564 4.470 -0.001 0.000 0.270 253 S C 0.763 175.132 174.600 -0.385 0.000 1.225 253 S CA -0.527 57.655 58.200 -0.029 0.000 0.991 253 S CB 0.543 63.779 63.200 0.060 0.000 0.987 253 S HN 0.580 nan 8.310 nan 0.000 0.552 254 Y N 1.490 121.093 120.300 -1.161 0.000 2.207 254 Y HA -0.139 4.410 4.550 -0.001 0.000 0.287 254 Y C 2.486 178.187 175.900 -0.331 0.000 1.156 254 Y CA 1.735 59.367 58.100 -0.779 0.000 1.182 254 Y CB -0.152 37.796 38.460 -0.852 0.000 0.979 254 Y HN 0.673 nan 8.280 nan 0.000 0.521 255 R N 0.083 120.528 120.500 -0.092 0.000 2.066 255 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 255 R C 2.204 178.476 176.300 -0.048 0.000 1.131 255 R CA 1.795 57.875 56.100 -0.033 0.000 0.955 255 R CB -0.273 30.038 30.300 0.018 0.000 0.851 255 R HN 0.458 nan 8.270 nan 0.000 0.432 256 E N -0.336 119.832 120.200 -0.054 0.000 2.077 256 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 256 E C 2.093 178.701 176.600 0.013 0.000 0.989 256 E CA 1.081 57.469 56.400 -0.019 0.000 0.800 256 E CB -0.174 29.511 29.700 -0.025 0.000 0.746 256 E HN 0.490 nan 8.360 nan 0.000 0.452 257 G N 1.317 110.090 108.800 -0.044 0.000 2.440 257 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 257 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 257 G C 1.566 176.419 174.900 -0.078 0.000 1.154 257 G CA 0.472 45.571 45.100 -0.002 0.000 0.767 257 G HN 0.096 nan 8.290 nan 0.000 0.552 258 L N -1.230 119.868 121.223 -0.208 0.000 2.156 258 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 258 L C 2.541 179.374 176.870 -0.063 0.000 1.095 258 L CA 0.728 55.444 54.840 -0.207 0.000 0.770 258 L CB -0.355 41.526 42.059 -0.296 0.000 0.914 258 L HN 0.296 nan 8.230 nan 0.000 0.439 259 Y N 0.901 121.136 120.300 -0.107 0.000 2.181 259 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 259 Y C 2.361 178.231 175.900 -0.050 0.000 1.146 259 Y CA 1.494 59.553 58.100 -0.068 0.000 1.164 259 Y CB -0.044 38.377 38.460 -0.066 0.000 0.982 259 Y HN 0.005 nan 8.280 nan 0.000 0.515 260 I N -0.295 120.343 120.570 0.114 0.000 2.099 260 I HA -0.395 3.775 4.170 -0.001 0.000 0.239 260 I C 2.557 178.675 176.117 0.002 0.000 1.066 260 I CA 2.217 63.547 61.300 0.050 0.000 1.324 260 I CB -0.953 37.100 38.000 0.087 0.000 1.037 260 I HN 0.340 nan 8.210 nan 0.000 0.401 261 T N -1.741 112.814 114.554 0.002 0.000 2.803 261 T HA -0.207 4.142 4.350 -0.001 0.000 0.269 261 T C 1.619 176.277 174.700 -0.071 0.000 1.052 261 T CA 1.480 63.552 62.100 -0.047 0.000 1.136 261 T CB -0.522 68.268 68.868 -0.129 0.000 0.864 261 T HN 0.414 nan 8.240 nan 0.000 0.467 262 E N 0.573 120.703 120.200 -0.116 0.000 2.150 262 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 262 E C 2.467 179.023 176.600 -0.074 0.000 0.985 262 E CA 0.870 57.198 56.400 -0.120 0.000 0.814 262 E CB 0.032 29.614 29.700 -0.195 0.000 0.752 262 E HN 0.500 nan 8.360 nan 0.000 0.466 263 E N 0.387 120.507 120.200 -0.133 0.000 2.158 263 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 263 E C 2.063 178.790 176.600 0.213 0.000 0.982 263 E CA 0.398 56.802 56.400 0.007 0.000 0.823 263 E CB 0.100 29.763 29.700 -0.061 0.000 0.766 263 E HN 0.264 nan 8.360 nan 0.000 0.468 264 I N 0.509 121.190 120.570 0.184 0.000 2.226 264 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 264 I C 2.403 178.540 176.117 0.034 0.000 1.100 264 I CA 1.087 62.480 61.300 0.155 0.000 1.374 264 I CB -1.179 36.874 38.000 0.088 0.000 1.057 264 I HN 0.127 nan 8.210 nan 0.000 0.413 265 Y N 2.153 122.408 120.300 -0.075 0.000 2.224 265 Y HA -0.285 4.265 4.550 -0.001 0.000 0.289 265 Y C 2.568 178.448 175.900 -0.034 0.000 1.146 265 Y CA 1.888 59.946 58.100 -0.072 0.000 1.182 265 Y CB -0.201 38.211 38.460 -0.081 0.000 0.983 265 Y HN -0.055 nan 8.280 nan 0.000 0.524 266 K N 0.043 120.439 120.400 -0.006 0.000 2.074 266 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 266 K C 2.280 178.764 176.600 -0.193 0.000 1.048 266 K CA 2.261 58.501 56.287 -0.079 0.000 0.926 266 K CB -0.877 31.634 32.500 0.017 0.000 0.713 266 K HN 0.612 nan 8.250 nan 0.000 0.444 267 T N -3.198 111.225 114.554 -0.219 0.000 2.881 267 T HA -0.060 4.289 4.350 -0.001 0.000 0.270 267 T C 1.520 176.077 174.700 -0.239 0.000 1.068 267 T CA 1.146 63.074 62.100 -0.286 0.000 1.131 267 T CB -0.671 67.923 68.868 -0.456 0.000 0.871 267 T HN 0.365 nan 8.240 nan 0.000 0.479 268 G N 0.736 109.378 108.800 -0.264 0.000 2.198 268 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.260 268 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.260 268 G C 0.292 175.115 174.900 -0.129 0.000 1.025 268 G CA 0.358 45.323 45.100 -0.226 0.000 0.769 268 G HN 0.563 nan 8.290 nan 0.000 0.507 269 L N -0.633 120.513 121.223 -0.128 0.000 2.959 269 L HA 0.492 4.831 4.340 -0.001 0.000 0.259 269 L C 1.009 177.852 176.870 -0.045 0.000 1.185 269 L CA -0.445 54.343 54.840 -0.087 0.000 0.998 269 L CB 0.582 42.572 42.059 -0.115 0.000 1.337 269 L HN 0.364 nan 8.230 nan 0.000 0.555 270 L N -0.665 120.537 121.223 -0.035 0.000 2.462 270 L HA 0.136 4.475 4.340 -0.001 0.000 0.272 270 L C 1.197 178.084 176.870 0.028 0.000 1.166 270 L CA 0.953 55.784 54.840 -0.015 0.000 0.880 270 L CB 0.912 42.931 42.059 -0.067 0.000 1.142 270 L HN 0.133 nan 8.230 nan 0.000 0.473 271 S N 2.515 118.230 115.700 0.026 0.000 2.593 271 S HA 0.487 4.957 4.470 -0.001 0.000 0.235 271 S C 0.338 174.834 174.600 -0.174 0.000 1.059 271 S CA 0.286 58.489 58.200 0.005 0.000 0.953 271 S CB 0.127 63.392 63.200 0.110 0.000 0.897 271 S HN 0.897 nan 8.310 nan 0.000 0.507 272 G N 1.260 109.924 108.800 -0.228 0.000 2.719 272 G HA2 0.603 4.562 3.960 -0.001 0.000 0.298 272 G HA3 0.603 4.562 3.960 -0.001 0.000 0.298 272 G C -2.107 172.530 174.900 -0.438 0.000 1.411 272 G CA -0.390 44.461 45.100 -0.416 0.000 0.991 272 G HN 0.285 nan 8.290 nan 0.000 0.509 273 L N 1.798 122.840 121.223 -0.302 0.000 2.436 273 L HA 0.576 4.915 4.340 -0.001 0.000 0.268 273 L C -1.604 175.183 176.870 -0.138 0.000 0.974 273 L CA -0.778 53.929 54.840 -0.220 0.000 0.826 273 L CB 2.413 44.410 42.059 -0.103 0.000 1.291 273 L HN 0.426 nan 8.230 nan 0.000 0.406 274 D N 5.693 126.031 120.400 -0.103 0.000 2.502 274 D HA 0.423 5.062 4.640 -0.001 0.000 0.249 274 D C -0.330 175.974 176.300 0.006 0.000 1.092 274 D CA -0.209 53.779 54.000 -0.020 0.000 0.839 274 D CB 2.738 43.544 40.800 0.010 0.000 1.264 274 D HN 0.234 nan 8.370 nan 0.000 0.511 275 I N 3.633 124.209 120.570 0.010 0.000 2.388 275 I HA 0.246 4.416 4.170 -0.001 0.000 0.281 275 I C 0.022 176.158 176.117 0.033 0.000 1.046 275 I CA -0.356 60.949 61.300 0.008 0.000 1.187 275 I CB 0.243 38.225 38.000 -0.030 0.000 1.351 275 I HN 0.173 nan 8.210 nan 0.000 0.472 276 M N 4.017 123.645 119.600 0.047 0.000 2.811 276 M HA 0.440 4.919 4.480 -0.001 0.000 0.303 276 M C 0.935 177.273 176.300 0.064 0.000 1.227 276 M CA -0.367 54.964 55.300 0.051 0.000 0.874 276 M CB 0.925 33.541 32.600 0.027 0.000 1.681 276 M HN 0.311 nan 8.290 nan 0.000 0.500 277 E N -1.219 119.022 120.200 0.069 0.000 3.547 277 E HA -0.131 4.218 4.350 -0.001 0.000 0.300 277 E C -0.655 175.986 176.600 0.069 0.000 0.857 277 E CA 0.397 56.841 56.400 0.073 0.000 1.039 277 E CB -2.181 27.563 29.700 0.073 0.000 1.524 277 E HN 0.512 nan 8.360 nan 0.000 0.457 278 V N 2.430 122.381 119.914 0.062 0.000 2.397 278 V HA 0.074 4.194 4.120 -0.001 0.000 0.262 278 V C 0.773 176.897 176.094 0.051 0.000 1.047 278 V CA -0.005 62.328 62.300 0.056 0.000 1.003 278 V CB 0.666 32.517 31.823 0.046 0.000 1.037 278 V HN 0.127 nan 8.190 nan 0.000 0.480 279 N N 7.678 126.408 118.700 0.049 0.000 2.609 279 N HA 0.335 5.075 4.740 -0.001 0.000 0.234 279 N C -1.855 173.676 175.510 0.035 0.000 1.001 279 N CA -2.181 50.893 53.050 0.040 0.000 0.926 279 N CB 2.094 40.603 38.487 0.038 0.000 1.130 279 N HN 0.194 nan 8.380 nan 0.000 0.510 280 P HA -0.110 nan 4.420 nan 0.000 0.221 280 P C 1.106 178.420 177.300 0.024 0.000 1.145 280 P CA 1.397 64.514 63.100 0.028 0.000 0.795 280 P CB 0.253 31.970 31.700 0.027 0.000 0.775 281 T N -4.220 110.347 114.554 0.021 0.000 3.081 281 T HA 0.069 4.418 4.350 -0.001 0.000 0.255 281 T C 1.447 176.157 174.700 0.017 0.000 1.113 281 T CA 0.381 62.491 62.100 0.017 0.000 1.082 281 T CB -0.889 67.986 68.868 0.013 0.000 0.939 281 T HN 0.043 nan 8.240 nan 0.000 0.506 282 L N 1.151 122.387 121.223 0.021 0.000 2.591 282 L HA 0.353 4.693 4.340 -0.001 0.000 0.228 282 L C 1.589 178.473 176.870 0.023 0.000 1.133 282 L CA -0.327 54.526 54.840 0.023 0.000 0.880 282 L CB -0.432 41.645 42.059 0.028 0.000 1.033 282 L HN 0.370 nan 8.230 nan 0.000 0.450 283 G N 0.242 109.056 108.800 0.023 0.000 2.361 283 G HA2 0.013 3.973 3.960 -0.001 0.000 0.260 283 G HA3 0.013 3.973 3.960 -0.001 0.000 0.260 283 G C 0.803 175.712 174.900 0.015 0.000 1.261 283 G CA -0.272 44.841 45.100 0.021 0.000 0.897 283 G HN 0.112 nan 8.290 nan 0.000 0.499 284 K N 0.919 121.326 120.400 0.013 0.000 2.147 284 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 284 K C 1.055 177.659 176.600 0.007 0.000 1.049 284 K CA 1.541 57.833 56.287 0.008 0.000 0.936 284 K CB 0.015 32.518 32.500 0.005 0.000 0.722 284 K HN 0.652 nan 8.250 nan 0.000 0.446 285 T N -4.273 110.285 114.554 0.007 0.000 2.883 285 T HA 0.300 4.650 4.350 -0.001 0.000 0.301 285 T C -2.480 172.225 174.700 0.009 0.000 1.158 285 T CA -1.817 60.287 62.100 0.006 0.000 1.007 285 T CB 1.856 70.725 68.868 0.003 0.000 1.186 285 T HN -0.274 nan 8.240 nan 0.000 0.499 286 P HA -0.143 nan 4.420 nan 0.000 0.216 286 P C 1.556 178.863 177.300 0.011 0.000 1.153 286 P CA 0.859 63.965 63.100 0.010 0.000 0.858 286 P CB 0.173 31.878 31.700 0.008 0.000 0.789 287 E N 0.318 120.524 120.200 0.009 0.000 2.110 287 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 287 E C 1.813 178.421 176.600 0.013 0.000 0.988 287 E CA 1.393 57.798 56.400 0.009 0.000 0.804 287 E CB -0.345 29.357 29.700 0.003 0.000 0.745 287 E HN 0.341 nan 8.360 nan 0.000 0.458 288 E N -0.170 120.038 120.200 0.013 0.000 2.110 288 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 288 E C 2.201 178.818 176.600 0.029 0.000 0.988 288 E CA 1.309 57.720 56.400 0.018 0.000 0.804 288 E CB 0.145 29.854 29.700 0.015 0.000 0.745 288 E HN 0.141 nan 8.360 nan 0.000 0.458 289 V N 0.830 120.759 119.914 0.026 0.000 2.323 289 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 289 V C 2.329 178.442 176.094 0.032 0.000 1.041 289 V CA 1.989 64.307 62.300 0.030 0.000 1.025 289 V CB -0.752 31.086 31.823 0.025 0.000 0.656 289 V HN 0.282 nan 8.190 nan 0.000 0.451 290 T N -0.318 114.251 114.554 0.026 0.000 2.699 290 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 290 T C 2.063 176.783 174.700 0.034 0.000 1.036 290 T CA 1.914 64.030 62.100 0.026 0.000 1.147 290 T CB -0.281 68.598 68.868 0.018 0.000 0.862 290 T HN 0.346 nan 8.240 nan 0.000 0.446 291 R N 0.295 120.818 120.500 0.039 0.000 2.073 291 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 291 R C 2.572 178.922 176.300 0.083 0.000 1.134 291 R CA 1.834 57.967 56.100 0.056 0.000 0.952 291 R CB -0.551 29.781 30.300 0.054 0.000 0.850 291 R HN 0.350 nan 8.270 nan 0.000 0.433 292 T N 0.435 115.035 114.554 0.077 0.000 2.674 292 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 292 T C 1.895 176.633 174.700 0.064 0.000 1.039 292 T CA 1.560 63.710 62.100 0.084 0.000 1.150 292 T CB -0.289 68.621 68.868 0.070 0.000 0.864 292 T HN 0.026 nan 8.240 nan 0.000 0.427 293 V N 2.490 122.433 119.914 0.048 0.000 2.295 293 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 293 V C 2.536 178.649 176.094 0.031 0.000 1.049 293 V CA 1.587 63.907 62.300 0.033 0.000 1.024 293 V CB -0.653 31.187 31.823 0.029 0.000 0.648 293 V HN 0.436 nan 8.190 nan 0.000 0.447 294 N N -0.168 118.558 118.700 0.043 0.000 2.120 294 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 294 N C 2.057 177.611 175.510 0.073 0.000 1.024 294 N CA 2.025 55.104 53.050 0.049 0.000 0.852 294 N CB -0.599 37.917 38.487 0.049 0.000 1.003 294 N HN 0.522 nan 8.380 nan 0.000 0.424 295 T N 0.174 114.795 114.554 0.112 0.000 2.833 295 T HA 0.002 4.351 4.350 -0.001 0.000 0.269 295 T C 1.802 176.490 174.700 -0.019 0.000 1.054 295 T CA 1.379 63.575 62.100 0.160 0.000 1.135 295 T CB -0.163 68.860 68.868 0.259 0.000 0.869 295 T HN 0.250 nan 8.240 nan 0.000 0.466 296 A N 0.532 123.330 122.820 -0.037 0.000 1.873 296 A HA 0.040 4.359 4.320 -0.001 0.000 0.215 296 A C 2.578 180.090 177.584 -0.120 0.000 1.186 296 A CA 1.693 53.660 52.037 -0.117 0.000 0.616 296 A CB -1.054 17.908 19.000 -0.064 0.000 0.823 296 A HN 0.426 nan 8.150 nan 0.000 0.442 297 V N 0.003 119.884 119.914 -0.055 0.000 2.332 297 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 297 V C 3.064 179.119 176.094 -0.066 0.000 1.055 297 V CA 2.050 64.324 62.300 -0.043 0.000 1.038 297 V CB -1.215 30.603 31.823 -0.009 0.000 0.651 297 V HN 0.628 nan 8.190 nan 0.000 0.450 298 A N -0.390 122.393 122.820 -0.061 0.000 1.902 298 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 298 A C 2.206 179.675 177.584 -0.192 0.000 1.181 298 A CA 1.880 53.865 52.037 -0.086 0.000 0.623 298 A CB -0.535 18.451 19.000 -0.024 0.000 0.818 298 A HN 0.512 nan 8.150 nan 0.000 0.443 299 L N -0.768 120.290 121.223 -0.275 0.000 2.046 299 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 299 L C 2.823 179.505 176.870 -0.313 0.000 1.077 299 L CA 1.825 56.437 54.840 -0.380 0.000 0.747 299 L CB -0.919 40.772 42.059 -0.613 0.000 0.896 299 L HN 0.357 nan 8.230 nan 0.000 0.432 300 T N 0.230 114.643 114.554 -0.235 0.000 2.708 300 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 300 T C 1.964 176.604 174.700 -0.100 0.000 1.037 300 T CA 1.197 63.202 62.100 -0.157 0.000 1.146 300 T CB -0.286 68.553 68.868 -0.047 0.000 0.865 300 T HN 0.184 nan 8.240 nan 0.000 0.435 301 L N 0.988 122.172 121.223 -0.065 0.000 2.083 301 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 301 L C 2.878 179.676 176.870 -0.119 0.000 1.083 301 L CA 1.062 55.882 54.840 -0.034 0.000 0.752 301 L CB -0.700 41.337 42.059 -0.036 0.000 0.899 301 L HN 0.284 nan 8.230 nan 0.000 0.433 302 S N -0.672 114.919 115.700 -0.181 0.000 2.368 302 S HA -0.215 4.254 4.470 -0.001 0.000 0.225 302 S C 2.162 176.594 174.600 -0.280 0.000 1.030 302 S CA 1.534 59.600 58.200 -0.222 0.000 0.999 302 S CB -0.336 62.732 63.200 -0.219 0.000 0.844 302 S HN 0.524 nan 8.310 nan 0.000 0.459 303 C N 0.607 119.691 119.300 -0.359 0.000 2.411 303 C HA 0.046 4.505 4.460 -0.001 0.000 0.279 303 C C 1.326 175.929 174.990 -0.644 0.000 1.288 303 C CA 0.342 59.038 59.018 -0.537 0.000 1.764 303 C CB -1.665 25.576 27.740 -0.833 0.000 1.974 303 C HN 0.620 nan 8.230 nan 0.000 0.498 304 F N 0.332 120.152 119.950 -0.217 0.000 2.925 304 F HA 0.444 4.971 4.527 -0.001 0.000 0.302 304 F C 1.479 177.101 175.800 -0.295 0.000 1.189 304 F CA 0.338 58.136 58.000 -0.336 0.000 1.346 304 F CB -0.449 38.205 39.000 -0.578 0.000 0.954 304 F HN 0.292 nan 8.300 nan 0.000 0.506 305 G N -0.576 107.806 108.800 -0.697 0.000 2.284 305 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 305 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 305 G C 0.486 175.096 174.900 -0.483 0.000 1.009 305 G CA -0.206 44.345 45.100 -0.916 0.000 0.625 305 G HN 0.222 nan 8.290 nan 0.000 0.501 306 T N 2.968 117.355 114.554 -0.278 0.000 2.784 306 T HA 0.462 4.811 4.350 -0.001 0.000 0.291 306 T C 0.313 174.906 174.700 -0.179 0.000 0.942 306 T CA 0.620 62.621 62.100 -0.165 0.000 1.161 306 T CB 0.794 69.600 68.868 -0.103 0.000 0.885 306 T HN 0.474 nan 8.240 nan 0.000 0.534 307 K N 2.512 122.835 120.400 -0.129 0.000 2.208 307 K HA 0.433 4.752 4.320 -0.001 0.000 0.247 307 K C 1.096 177.661 176.600 -0.057 0.000 0.953 307 K CA -0.998 55.230 56.287 -0.097 0.000 0.837 307 K CB 1.735 34.191 32.500 -0.073 0.000 1.131 307 K HN 0.322 nan 8.250 nan 0.000 0.431 308 R N 1.188 121.663 120.500 -0.040 0.000 2.189 308 R HA -0.119 4.220 4.340 -0.001 0.000 0.218 308 R C 1.411 177.702 176.300 -0.015 0.000 1.074 308 R CA 1.266 57.356 56.100 -0.016 0.000 0.991 308 R CB 0.102 30.405 30.300 0.004 0.000 0.883 308 R HN 0.730 nan 8.270 nan 0.000 0.457 309 E N -0.067 120.119 120.200 -0.022 0.000 2.427 309 E HA 0.079 4.428 4.350 -0.001 0.000 0.196 309 E C 0.470 177.043 176.600 -0.046 0.000 1.028 309 E CA 0.432 56.815 56.400 -0.027 0.000 0.864 309 E CB 0.298 29.983 29.700 -0.024 0.000 0.813 309 E HN 0.180 nan 8.360 nan 0.000 0.514 310 G N 0.201 108.974 108.800 -0.045 0.000 2.587 310 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 310 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 310 G C -1.327 173.545 174.900 -0.047 0.000 1.236 310 G CA -0.424 44.644 45.100 -0.054 0.000 0.820 310 G HN 0.157 nan 8.290 nan 0.000 0.645 311 N N 0.100 118.788 118.700 -0.021 0.000 2.701 311 N HA 0.821 5.560 4.740 -0.001 0.000 0.290 311 N C -0.787 174.803 175.510 0.132 0.000 1.338 311 N CA -0.099 52.985 53.050 0.057 0.000 0.799 311 N CB 2.107 40.626 38.487 0.053 0.000 1.491 311 N HN 1.294 nan 8.380 nan 0.000 0.540 312 H N -1.545 117.524 119.070 -0.001 0.000 3.016 312 H HA 0.180 4.735 4.556 -0.001 0.000 0.289 312 H C -1.540 173.867 175.328 0.131 0.000 1.224 312 H CA -0.639 55.431 56.048 0.037 0.000 1.485 312 H CB 0.226 29.922 29.762 -0.111 0.000 1.999 312 H HN 0.201 nan 8.280 nan 0.000 0.511 313 K N 3.245 123.673 120.400 0.047 0.000 2.382 313 K HA 0.250 4.569 4.320 -0.001 0.000 0.275 313 K C -2.189 174.253 176.600 -0.263 0.000 1.009 313 K CA -1.367 54.876 56.287 -0.075 0.000 0.970 313 K CB 0.607 33.108 32.500 0.002 0.000 0.934 313 K HN 0.522 nan 8.250 nan 0.000 0.479 314 P HA 0.153 nan 4.420 nan 0.000 0.276 314 P C -0.459 176.778 177.300 -0.105 0.000 1.252 314 P CA -0.098 62.896 63.100 -0.176 0.000 0.802 314 P CB 0.771 32.416 31.700 -0.092 0.000 1.035 315 E N -2.792 117.367 120.200 -0.068 0.000 3.870 315 E HA -0.155 4.194 4.350 -0.001 0.000 0.329 315 E C -0.347 176.210 176.600 -0.072 0.000 0.702 315 E CA 1.296 57.665 56.400 -0.052 0.000 1.174 315 E CB -1.926 27.745 29.700 -0.049 0.000 1.619 315 E HN 0.531 nan 8.360 nan 0.000 0.441 316 T N 1.190 115.678 114.554 -0.109 0.000 2.806 316 T HA 0.223 4.573 4.350 -0.001 0.000 0.290 316 T C -0.349 174.240 174.700 -0.185 0.000 0.966 316 T CA -0.496 61.477 62.100 -0.211 0.000 1.060 316 T CB 1.392 70.037 68.868 -0.373 0.000 0.927 316 T HN 0.049 nan 8.240 nan 0.000 0.485 317 D N 1.540 121.833 120.400 -0.178 0.000 2.280 317 D HA 0.192 4.831 4.640 -0.001 0.000 0.236 317 D C -0.175 176.052 176.300 -0.122 0.000 1.082 317 D CA -0.387 53.584 54.000 -0.049 0.000 0.834 317 D CB 0.920 41.711 40.800 -0.016 0.000 1.100 317 D HN 0.529 nan 8.370 nan 0.000 0.486 318 Y N 2.071 122.396 120.300 0.042 0.000 2.503 318 Y HA 0.185 4.735 4.550 -0.001 0.000 0.278 318 Y C 1.173 177.089 175.900 0.028 0.000 1.111 318 Y CA 0.048 58.171 58.100 0.039 0.000 1.270 318 Y CB 0.369 38.863 38.460 0.057 0.000 1.063 318 Y HN 0.211 nan 8.280 nan 0.000 0.548 319 L N 0.000 121.322 121.223 0.166 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.898 54.840 0.097 0.000 0.813 319 L CB 0.000 42.106 42.059 0.079 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502