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 1y4d_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 Q N 0.871 120.632 119.800 -0.066 0.000 2.267 2 Q HA 0.604 4.944 4.340 0.001 0.000 0.255 2 Q C -0.336 175.623 176.000 -0.069 0.000 0.923 2 Q CA -0.076 55.678 55.803 -0.081 0.000 0.925 2 Q CB 0.960 29.665 28.738 -0.055 0.000 1.195 2 Q HN 0.778 nan 8.270 nan 0.000 0.417 3 S N 2.556 118.204 115.700 -0.088 0.000 2.509 3 S HA 0.474 4.945 4.470 0.001 0.000 0.297 3 S C -0.984 173.596 174.600 -0.033 0.000 1.118 3 S CA -0.690 57.477 58.200 -0.054 0.000 1.074 3 S CB 1.226 64.385 63.200 -0.069 0.000 1.038 3 S HN 0.515 nan 8.310 nan 0.000 0.498 4 V N 6.884 126.799 119.914 0.001 0.000 2.348 4 V HA 0.333 4.453 4.120 0.001 0.000 0.270 4 V C -2.067 174.048 176.094 0.035 0.000 1.037 4 V CA -1.680 60.631 62.300 0.019 0.000 0.872 4 V CB 0.563 32.410 31.823 0.039 0.000 1.002 4 V HN 0.731 nan 8.190 nan 0.000 0.464 5 P HA 0.054 nan 4.420 nan 0.000 0.269 5 P C 0.444 177.763 177.300 0.031 0.000 1.209 5 P CA -0.157 62.961 63.100 0.029 0.000 0.776 5 P CB 0.302 31.989 31.700 -0.021 0.000 0.876 6 Y N 0.783 121.125 120.300 0.069 0.000 2.274 6 Y HA -0.042 4.508 4.550 0.001 0.000 0.290 6 Y C 2.128 178.068 175.900 0.066 0.000 1.145 6 Y CA 1.524 59.658 58.100 0.057 0.000 1.203 6 Y CB -1.565 36.922 38.460 0.046 0.000 0.984 6 Y HN 0.360 nan 8.280 nan 0.000 0.533 7 G N 1.062 109.406 108.800 -0.759 0.000 2.422 7 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 7 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 7 G C 1.610 176.481 174.900 -0.048 0.000 1.146 7 G CA 1.599 46.401 45.100 -0.496 0.000 0.769 7 G HN 0.402 nan 8.290 nan 0.000 0.547 8 V N 1.956 121.902 119.914 0.054 0.000 2.343 8 V HA -0.214 3.906 4.120 0.001 0.000 0.247 8 V C 3.241 179.363 176.094 0.047 0.000 1.051 8 V CA 2.398 64.751 62.300 0.088 0.000 1.036 8 V CB -0.644 31.215 31.823 0.061 0.000 0.654 8 V HN 0.605 nan 8.190 nan 0.000 0.451 9 S N -0.461 115.266 115.700 0.045 0.000 2.406 9 S HA -0.269 4.202 4.470 0.001 0.000 0.228 9 S C 1.968 176.597 174.600 0.049 0.000 1.020 9 S CA 1.446 59.672 58.200 0.043 0.000 0.965 9 S CB -0.440 62.795 63.200 0.059 0.000 0.798 9 S HN 0.654 nan 8.310 nan 0.000 0.488 10 Q N 1.369 121.210 119.800 0.069 0.000 2.124 10 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 10 Q C 2.067 178.088 176.000 0.035 0.000 0.977 10 Q CA 1.740 57.586 55.803 0.073 0.000 0.850 10 Q CB -0.422 28.387 28.738 0.118 0.000 0.901 10 Q HN 0.931 nan 8.270 nan 0.000 0.429 11 I N -2.841 117.741 120.570 0.021 0.000 3.564 11 I HA 0.028 4.199 4.170 0.001 0.000 0.294 11 I C -0.312 175.815 176.117 0.016 0.000 1.289 11 I CA 0.136 61.450 61.300 0.023 0.000 1.325 11 I CB 0.205 38.230 38.000 0.042 0.000 1.039 11 I HN -0.005 nan 8.210 nan 0.000 0.474 12 K N 0.228 120.631 120.400 0.005 0.000 3.230 12 K HA -0.237 4.084 4.320 0.001 0.000 0.285 12 K C 1.167 177.727 176.600 -0.068 0.000 1.196 12 K CA 0.840 57.116 56.287 -0.018 0.000 0.838 12 K CB -2.271 30.227 32.500 -0.003 0.000 1.262 12 K HN 0.629 nan 8.250 nan 0.000 0.492 13 A N 0.561 123.321 122.820 -0.100 0.000 1.940 13 A HA -0.104 4.216 4.320 0.001 0.000 0.219 13 A C -0.424 176.829 177.584 -0.550 0.000 1.176 13 A CA 1.640 53.519 52.037 -0.263 0.000 0.631 13 A CB -0.812 18.064 19.000 -0.206 0.000 0.814 13 A HN 0.330 nan 8.150 nan 0.000 0.446 14 P HA -0.123 nan 4.420 nan 0.000 0.218 14 P C 1.670 178.890 177.300 -0.133 0.000 1.148 14 P CA 1.717 64.668 63.100 -0.248 0.000 0.822 14 P CB -0.088 31.578 31.700 -0.057 0.000 0.784 15 A N -0.530 122.235 122.820 -0.092 0.000 1.978 15 A HA -0.170 4.151 4.320 0.001 0.000 0.220 15 A C 2.093 179.674 177.584 -0.006 0.000 1.170 15 A CA 1.373 53.392 52.037 -0.030 0.000 0.636 15 A CB -1.471 17.522 19.000 -0.011 0.000 0.810 15 A HN 0.097 nan 8.150 nan 0.000 0.448 16 L N -1.152 120.046 121.223 -0.042 0.000 2.131 16 L HA -0.094 4.247 4.340 0.001 0.000 0.206 16 L C 2.220 179.178 176.870 0.147 0.000 1.087 16 L CA 1.760 56.644 54.840 0.074 0.000 0.767 16 L CB -1.575 40.520 42.059 0.061 0.000 0.917 16 L HN 0.606 nan 8.230 nan 0.000 0.441 17 H N -1.234 117.864 119.070 0.047 0.000 2.421 17 H HA -0.075 4.482 4.556 0.001 0.000 0.298 17 H C 2.256 177.570 175.328 -0.023 0.000 1.087 17 H CA 1.009 57.063 56.048 0.011 0.000 1.330 17 H CB 0.341 30.106 29.762 0.006 0.000 1.388 17 H HN 0.244 nan 8.280 nan 0.000 0.526 18 S N 0.607 116.362 115.700 0.093 0.000 2.453 18 S HA -0.111 4.359 4.470 0.001 0.000 0.231 18 S C 1.539 176.127 174.600 -0.021 0.000 1.005 18 S CA 0.831 59.048 58.200 0.029 0.000 0.949 18 S CB -0.001 63.212 63.200 0.022 0.000 0.774 18 S HN 0.557 nan 8.310 nan 0.000 0.510 19 Q N 0.255 120.033 119.800 -0.038 0.000 2.246 19 Q HA 0.405 4.745 4.340 0.001 0.000 0.202 19 Q C 1.044 176.780 176.000 -0.439 0.000 0.883 19 Q CA 0.270 55.971 55.803 -0.171 0.000 0.952 19 Q CB 0.280 28.965 28.738 -0.090 0.000 1.078 19 Q HN 0.445 nan 8.270 nan 0.000 0.493 20 G N 0.728 109.354 108.800 -0.290 0.000 2.141 20 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 20 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 20 G C -0.635 174.042 174.900 -0.372 0.000 0.982 20 G CA -0.341 44.556 45.100 -0.339 0.000 0.662 20 G HN 0.338 nan 8.290 nan 0.000 0.527 21 Y N 1.140 121.449 120.300 0.014 0.000 2.385 21 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 21 Y C 1.323 177.275 175.900 0.086 0.000 0.965 21 Y CA -0.353 57.753 58.100 0.009 0.000 1.180 21 Y CB 1.686 40.127 38.460 -0.032 0.000 1.139 21 Y HN 0.278 nan 8.280 nan 0.000 0.502 22 T N -2.109 112.553 114.554 0.180 0.000 3.144 22 T HA 0.408 4.759 4.350 0.001 0.000 0.290 22 T C 1.164 175.901 174.700 0.060 0.000 0.966 22 T CA 0.099 62.254 62.100 0.092 0.000 0.907 22 T CB 0.061 68.889 68.868 -0.066 0.000 1.152 22 T HN 0.916 nan 8.240 nan 0.000 0.532 23 G N 1.393 110.241 108.800 0.081 0.000 2.159 23 G HA2 -0.236 3.725 3.960 0.001 0.000 0.227 23 G HA3 -0.236 3.725 3.960 0.001 0.000 0.227 23 G C 0.167 175.093 174.900 0.043 0.000 0.986 23 G CA 0.018 45.151 45.100 0.055 0.000 0.651 23 G HN 0.974 nan 8.290 nan 0.000 0.523 24 S N 0.353 116.078 115.700 0.041 0.000 2.575 24 S HA 0.326 4.797 4.470 0.001 0.000 0.295 24 S C 1.441 176.062 174.600 0.036 0.000 1.267 24 S CA 1.379 59.596 58.200 0.028 0.000 1.074 24 S CB -0.069 63.143 63.200 0.020 0.000 0.829 24 S HN 1.124 nan 8.310 nan 0.000 0.497 25 N N 1.154 119.878 118.700 0.040 0.000 2.936 25 N HA -0.157 4.583 4.740 0.001 0.000 0.236 25 N C -0.663 174.887 175.510 0.065 0.000 0.930 25 N CA 1.180 54.261 53.050 0.051 0.000 0.966 25 N CB -1.492 37.018 38.487 0.038 0.000 1.090 25 N HN 0.358 nan 8.380 nan 0.000 0.592 26 V N 1.266 121.220 119.914 0.066 0.000 2.461 26 V HA 0.187 4.307 4.120 0.001 0.000 0.275 26 V C 0.667 176.829 176.094 0.114 0.000 1.047 26 V CA -0.300 62.043 62.300 0.073 0.000 0.955 26 V CB 1.538 33.394 31.823 0.056 0.000 0.988 26 V HN 0.017 nan 8.190 nan 0.000 0.471 27 K N 4.145 124.620 120.400 0.125 0.000 2.253 27 K HA 0.570 4.890 4.320 0.001 0.000 0.277 27 K C -1.110 175.591 176.600 0.169 0.000 1.053 27 K CA -0.463 55.946 56.287 0.202 0.000 0.892 27 K CB 1.764 34.320 32.500 0.094 0.000 1.102 27 K HN 0.443 nan 8.250 nan 0.000 0.469 28 V N 2.528 122.593 119.914 0.252 0.000 2.378 28 V HA 0.330 4.451 4.120 0.001 0.000 0.288 28 V C -0.175 176.074 176.094 0.258 0.000 1.016 28 V CA -1.000 61.415 62.300 0.192 0.000 0.840 28 V CB 1.383 33.287 31.823 0.135 0.000 0.994 28 V HN 0.847 nan 8.190 nan 0.000 0.431 29 A N 4.947 127.892 122.820 0.207 0.000 2.276 29 A HA 0.694 5.015 4.320 0.001 0.000 0.300 29 A C -0.299 177.378 177.584 0.155 0.000 1.235 29 A CA -0.370 51.806 52.037 0.232 0.000 0.867 29 A CB 0.771 19.913 19.000 0.237 0.000 1.137 29 A HN 0.692 nan 8.150 nan 0.000 0.527 30 V N 5.356 125.352 119.914 0.136 0.000 2.320 30 V HA 0.181 4.302 4.120 0.001 0.000 0.265 30 V C 0.044 176.184 176.094 0.076 0.000 1.048 30 V CA 0.027 62.381 62.300 0.091 0.000 0.865 30 V CB 0.329 32.192 31.823 0.068 0.000 1.043 30 V HN 0.720 nan 8.190 nan 0.000 0.474 31 I N 5.367 125.984 120.570 0.078 0.000 2.291 31 I HA 0.425 4.596 4.170 0.001 0.000 0.292 31 I C 0.236 176.396 176.117 0.072 0.000 1.064 31 I CA 0.561 61.898 61.300 0.063 0.000 1.269 31 I CB 0.466 38.509 38.000 0.072 0.000 1.418 31 I HN 0.678 nan 8.210 nan 0.000 0.485 32 D N 2.497 122.935 120.400 0.063 0.000 4.142 32 D HA 0.035 4.676 4.640 0.001 0.000 0.356 32 D C 0.405 176.749 176.300 0.074 0.000 1.601 32 D CA -0.069 53.992 54.000 0.102 0.000 0.970 32 D CB 0.979 41.869 40.800 0.150 0.000 1.490 32 D HN 0.302 nan 8.370 nan 0.000 0.621 33 S N 0.004 115.766 115.700 0.102 0.000 2.605 33 S HA 0.499 4.970 4.470 0.001 0.000 0.217 33 S C 0.889 175.509 174.600 0.033 0.000 0.958 33 S CA 1.135 59.376 58.200 0.068 0.000 0.919 33 S CB 0.053 63.312 63.200 0.098 0.000 0.780 33 S HN 0.996 nan 8.310 nan 0.000 0.507 34 G N 0.466 109.276 108.800 0.017 0.000 2.592 34 G HA2 0.027 3.987 3.960 0.001 0.000 0.684 34 G HA3 0.027 3.987 3.960 0.001 0.000 0.684 34 G C -1.170 173.747 174.900 0.027 0.000 1.291 34 G CA -0.581 44.512 45.100 -0.013 0.000 0.891 34 G HN 0.560 nan 8.290 nan 0.000 0.544 35 I N 0.008 120.606 120.570 0.046 0.000 2.569 35 I HA 0.295 4.466 4.170 0.001 0.000 0.290 35 I C -0.814 175.360 176.117 0.095 0.000 1.088 35 I CA -0.778 60.560 61.300 0.064 0.000 1.047 35 I CB 2.174 40.214 38.000 0.068 0.000 1.237 35 I HN 0.538 nan 8.210 nan 0.000 0.421 36 D N 3.761 124.200 120.400 0.065 0.000 2.385 36 D HA 0.006 4.646 4.640 0.001 0.000 0.260 36 D C 1.365 177.706 176.300 0.068 0.000 1.326 36 D CA 0.227 54.271 54.000 0.074 0.000 1.023 36 D CB 0.742 41.583 40.800 0.068 0.000 1.083 36 D HN 0.574 nan 8.370 nan 0.000 0.517 37 S N 1.434 117.174 115.700 0.066 0.000 2.474 37 S HA -0.175 4.295 4.470 0.001 0.000 0.235 37 S C 1.673 176.250 174.600 -0.038 0.000 0.997 37 S CA 0.851 59.039 58.200 -0.021 0.000 0.949 37 S CB -0.301 62.804 63.200 -0.157 0.000 0.766 37 S HN 0.346 nan 8.310 nan 0.000 0.517 38 S N -0.006 115.687 115.700 -0.013 0.000 2.593 38 S HA 0.096 4.566 4.470 0.001 0.000 0.217 38 S C 0.600 175.184 174.600 -0.027 0.000 0.966 38 S CA -0.538 57.642 58.200 -0.032 0.000 0.914 38 S CB -0.848 62.328 63.200 -0.040 0.000 0.776 38 S HN 0.638 nan 8.310 nan 0.000 0.523 39 H N 3.726 122.754 119.070 -0.070 0.000 3.157 39 H HA 0.090 4.647 4.556 0.001 0.000 0.299 39 H C -1.719 173.569 175.328 -0.066 0.000 0.961 39 H CA -0.850 55.146 56.048 -0.087 0.000 1.428 39 H CB 1.047 30.741 29.762 -0.114 0.000 1.459 39 H HN 0.133 nan 8.280 nan 0.000 0.566 40 P HA -0.121 nan 4.420 nan 0.000 0.219 40 P C 0.748 178.146 177.300 0.163 0.000 1.146 40 P CA 1.216 64.340 63.100 0.039 0.000 0.808 40 P CB 0.337 32.024 31.700 -0.022 0.000 0.779 41 D N -1.338 119.298 120.400 0.393 0.000 2.358 41 D HA 0.161 4.801 4.640 0.001 0.000 0.224 41 D C -0.087 176.242 176.300 0.048 0.000 1.123 41 D CA 0.140 54.267 54.000 0.211 0.000 0.833 41 D CB -0.213 40.760 40.800 0.289 0.000 0.946 41 D HN 0.088 nan 8.370 nan 0.000 0.505 42 L N 0.340 121.590 121.223 0.045 0.000 2.381 42 L HA 0.460 4.801 4.340 0.001 0.000 0.268 42 L C -0.118 176.732 176.870 -0.034 0.000 0.997 42 L CA -0.937 53.883 54.840 -0.034 0.000 0.818 42 L CB 2.625 44.645 42.059 -0.065 0.000 1.310 42 L HN -0.340 nan 8.230 nan 0.000 0.416 43 K N 2.445 122.810 120.400 -0.059 0.000 2.425 43 K HA 0.543 4.864 4.320 0.001 0.000 0.259 43 K C -1.508 175.025 176.600 -0.112 0.000 0.978 43 K CA -0.486 55.751 56.287 -0.083 0.000 0.883 43 K CB 1.866 34.320 32.500 -0.076 0.000 1.110 43 K HN 0.363 nan 8.250 nan 0.000 0.436 44 V N 3.753 123.578 119.914 -0.147 0.000 2.394 44 V HA 0.255 4.376 4.120 0.001 0.000 0.282 44 V C 0.862 176.796 176.094 -0.267 0.000 1.031 44 V CA -0.207 61.988 62.300 -0.175 0.000 0.881 44 V CB 1.202 32.952 31.823 -0.121 0.000 0.982 44 V HN 0.960 nan 8.190 nan 0.000 0.451 45 A N 3.627 126.221 122.820 -0.377 0.000 2.147 45 A HA 0.696 5.017 4.320 0.001 0.000 0.211 45 A C 1.012 178.364 177.584 -0.388 0.000 1.160 45 A CA 0.873 52.650 52.037 -0.434 0.000 0.781 45 A CB 0.058 18.709 19.000 -0.582 0.000 0.842 45 A HN 1.248 nan 8.150 nan 0.000 0.475 46 G N -3.352 105.270 108.800 -0.298 0.000 2.321 46 G HA2 0.597 4.558 3.960 0.001 0.000 0.296 46 G HA3 0.597 4.558 3.960 0.001 0.000 0.296 46 G C -0.406 174.799 174.900 0.507 0.000 1.287 46 G CA 0.088 45.341 45.100 0.254 0.000 0.846 46 G HN 1.577 nan 8.290 nan 0.000 0.508 47 G N -2.057 107.021 108.800 0.464 0.000 2.321 47 G HA2 0.764 4.725 3.960 0.001 0.000 0.298 47 G HA3 0.764 4.725 3.960 0.001 0.000 0.298 47 G C -1.085 173.557 174.900 -0.430 0.000 1.385 47 G CA 0.843 45.890 45.100 -0.088 0.000 0.856 47 G HN 2.389 nan 8.290 nan 0.000 0.584 48 A N -0.800 121.548 122.820 -0.786 0.000 2.589 48 A HA 0.894 5.214 4.320 0.001 0.000 0.296 48 A C -0.428 176.813 177.584 -0.571 0.000 1.062 48 A CA 0.373 52.011 52.037 -0.666 0.000 0.686 48 A CB 1.577 20.074 19.000 -0.839 0.000 1.282 48 A HN 2.091 nan 8.150 nan 0.000 0.404 49 S N 1.832 117.286 115.700 -0.410 0.000 2.457 49 S HA 0.487 4.958 4.470 0.001 0.000 0.289 49 S C 0.757 175.192 174.600 -0.274 0.000 1.163 49 S CA -0.624 57.381 58.200 -0.325 0.000 1.078 49 S CB 0.182 63.209 63.200 -0.289 0.000 0.987 49 S HN 0.530 nan 8.310 nan 0.000 0.482 50 M N 4.214 123.666 119.600 -0.248 0.000 2.495 50 M HA 0.203 4.684 4.480 0.001 0.000 0.237 50 M C -0.124 175.900 176.300 -0.460 0.000 1.131 50 M CA 0.271 55.433 55.300 -0.231 0.000 1.032 50 M CB -0.497 32.055 32.600 -0.079 0.000 1.513 50 M HN 0.309 nan 8.290 nan 0.000 0.488 51 V N 2.906 122.527 119.914 -0.490 0.000 2.348 51 V HA 0.147 4.268 4.120 0.001 0.000 0.270 51 V C -1.460 174.246 176.094 -0.647 0.000 1.037 51 V CA -0.922 60.895 62.300 -0.806 0.000 0.872 51 V CB 0.992 32.544 31.823 -0.451 0.000 1.002 51 V HN 0.109 nan 8.190 nan 0.000 0.464 52 P HA -0.164 nan 4.420 nan 0.000 0.216 52 P C 1.552 178.700 177.300 -0.255 0.000 1.150 52 P CA 1.666 64.530 63.100 -0.393 0.000 0.843 52 P CB 0.227 31.735 31.700 -0.319 0.000 0.787 53 S N -2.330 113.224 115.700 -0.244 0.000 2.535 53 S HA 0.093 4.564 4.470 0.001 0.000 0.214 53 S C 0.576 175.102 174.600 -0.123 0.000 0.980 53 S CA -0.108 58.009 58.200 -0.138 0.000 0.907 53 S CB -0.456 62.695 63.200 -0.081 0.000 0.790 53 S HN 0.133 nan 8.310 nan 0.000 0.510 54 E N 2.077 122.179 120.200 -0.163 0.000 2.683 54 E HA 0.183 4.534 4.350 0.001 0.000 0.224 54 E C 0.144 176.647 176.600 -0.160 0.000 1.046 54 E CA -0.114 56.207 56.400 -0.131 0.000 0.811 54 E CB 1.081 30.717 29.700 -0.108 0.000 1.296 54 E HN 0.519 nan 8.360 nan 0.000 0.421 55 T N -0.889 113.580 114.554 -0.141 0.000 3.113 55 T HA -0.031 4.319 4.350 0.001 0.000 0.256 55 T C 0.752 175.350 174.700 -0.169 0.000 1.131 55 T CA -0.055 61.952 62.100 -0.156 0.000 1.074 55 T CB -0.018 68.778 68.868 -0.121 0.000 0.944 55 T HN 0.019 nan 8.240 nan 0.000 0.516 56 N N 3.116 121.725 118.700 -0.150 0.000 2.437 56 N HA 0.269 5.009 4.740 0.001 0.000 0.243 56 N C -1.736 173.617 175.510 -0.262 0.000 1.041 56 N CA -2.532 50.414 53.050 -0.174 0.000 0.940 56 N CB 1.806 40.254 38.487 -0.066 0.000 1.133 56 N HN 0.110 nan 8.380 nan 0.000 0.506 57 P HA 0.015 nan 4.420 nan 0.000 0.241 57 P C 0.124 177.183 177.300 -0.402 0.000 1.191 57 P CA 0.594 63.392 63.100 -0.505 0.000 0.771 57 P CB 0.020 31.281 31.700 -0.732 0.000 0.929 58 F N 0.034 119.952 119.950 -0.053 0.000 2.660 58 F HA 0.322 4.849 4.527 0.001 0.000 0.302 58 F C 1.166 176.948 175.800 -0.031 0.000 1.103 58 F CA -0.541 57.434 58.000 -0.042 0.000 1.340 58 F CB -0.344 38.632 39.000 -0.040 0.000 1.048 58 F HN -0.031 nan 8.300 nan 0.000 0.551 59 Q N 1.143 120.985 119.800 0.070 0.000 2.310 59 Q HA 0.311 4.651 4.340 0.001 0.000 0.270 59 Q C -1.615 174.397 176.000 0.020 0.000 1.025 59 Q CA -0.636 55.194 55.803 0.045 0.000 0.772 59 Q CB 1.617 30.369 28.738 0.024 0.000 1.253 59 Q HN 0.059 nan 8.270 nan 0.000 0.450 60 D N 3.208 123.628 120.400 0.034 0.000 2.472 60 D HA 0.221 4.862 4.640 0.001 0.000 0.234 60 D C -0.272 176.051 176.300 0.040 0.000 1.088 60 D CA -0.393 53.628 54.000 0.036 0.000 0.882 60 D CB 0.723 41.553 40.800 0.050 0.000 1.037 60 D HN 0.587 nan 8.370 nan 0.000 0.520 61 N N 2.839 121.557 118.700 0.030 0.000 2.467 61 N HA -0.089 4.652 4.740 0.001 0.000 0.184 61 N C 1.063 176.599 175.510 0.043 0.000 1.106 61 N CA 0.123 53.191 53.050 0.030 0.000 0.892 61 N CB 0.180 38.677 38.487 0.017 0.000 0.969 61 N HN 0.536 nan 8.380 nan 0.000 0.454 62 N N 0.640 119.375 118.700 0.059 0.000 2.349 62 N HA -0.114 4.627 4.740 0.001 0.000 0.180 62 N C 0.849 176.432 175.510 0.120 0.000 1.024 62 N CA 1.573 54.670 53.050 0.078 0.000 0.869 62 N CB 0.378 38.913 38.487 0.079 0.000 1.022 62 N HN 0.156 nan 8.380 nan 0.000 0.433 63 S N -1.591 114.191 115.700 0.136 0.000 1.587 63 S HA -0.209 4.262 4.470 0.001 0.000 0.247 63 S C 1.210 175.947 174.600 0.228 0.000 0.892 63 S CA 0.930 59.228 58.200 0.163 0.000 1.230 63 S CB -2.301 61.019 63.200 0.200 0.000 1.460 63 S HN 0.624 nan 8.310 nan 0.000 0.519 64 H N 1.742 120.907 119.070 0.158 0.000 2.253 64 H HA -0.022 4.535 4.556 0.001 0.000 0.296 64 H C 2.383 177.793 175.328 0.136 0.000 1.074 64 H CA 2.688 58.844 56.048 0.180 0.000 1.263 64 H CB -1.028 28.797 29.762 0.105 0.000 1.363 64 H HN 0.665 nan 8.280 nan 0.000 0.489 65 G N -0.291 108.620 108.800 0.184 0.000 2.556 65 G HA2 -0.350 3.611 3.960 0.001 0.000 0.220 65 G HA3 -0.350 3.611 3.960 0.001 0.000 0.220 65 G C 1.782 176.689 174.900 0.011 0.000 1.156 65 G CA 1.844 46.995 45.100 0.085 0.000 0.766 65 G HN 0.472 nan 8.290 nan 0.000 0.583 66 T N -0.423 114.139 114.554 0.014 0.000 2.759 66 T HA -0.136 4.215 4.350 0.001 0.000 0.269 66 T C 2.017 176.648 174.700 -0.115 0.000 1.042 66 T CA 1.366 63.438 62.100 -0.046 0.000 1.140 66 T CB -0.341 68.510 68.868 -0.029 0.000 0.864 66 T HN 0.455 nan 8.240 nan 0.000 0.455 67 H N 0.552 119.511 119.070 -0.184 0.000 2.363 67 H HA 0.048 4.604 4.556 0.001 0.000 0.301 67 H C 2.238 177.438 175.328 -0.214 0.000 1.074 67 H CA 1.093 56.990 56.048 -0.252 0.000 1.354 67 H CB -0.245 29.306 29.762 -0.351 0.000 1.397 67 H HN 0.169 nan 8.280 nan 0.000 0.516 68 V N 1.245 121.120 119.914 -0.066 0.000 2.343 68 V HA -0.230 3.891 4.120 0.001 0.000 0.247 68 V C 2.977 179.008 176.094 -0.105 0.000 1.051 68 V CA 1.568 63.816 62.300 -0.088 0.000 1.036 68 V CB -1.089 30.664 31.823 -0.117 0.000 0.654 68 V HN 0.544 nan 8.190 nan 0.000 0.451 69 A N 0.300 123.061 122.820 -0.099 0.000 2.015 69 A HA -0.017 4.303 4.320 0.001 0.000 0.219 69 A C 2.346 179.846 177.584 -0.141 0.000 1.163 69 A CA 1.644 53.627 52.037 -0.090 0.000 0.646 69 A CB -0.913 18.051 19.000 -0.061 0.000 0.806 69 A HN 0.534 nan 8.150 nan 0.000 0.448 70 G N -1.284 107.387 108.800 -0.215 0.000 2.421 70 G HA2 -0.062 3.898 3.960 0.001 0.000 0.217 70 G HA3 -0.062 3.898 3.960 0.001 0.000 0.217 70 G C 1.493 176.255 174.900 -0.230 0.000 1.143 70 G CA 1.465 46.418 45.100 -0.246 0.000 0.784 70 G HN 0.411 nan 8.290 nan 0.000 0.541 71 T N 0.971 115.368 114.554 -0.263 0.000 2.746 71 T HA -0.108 4.242 4.350 0.001 0.000 0.267 71 T C 2.587 177.151 174.700 -0.227 0.000 1.039 71 T CA 1.275 63.200 62.100 -0.292 0.000 1.142 71 T CB -0.185 68.469 68.868 -0.356 0.000 0.866 71 T HN 0.076 nan 8.240 nan 0.000 0.444 72 V N 0.803 120.626 119.914 -0.153 0.000 2.307 72 V HA 0.062 4.183 4.120 0.001 0.000 0.245 72 V C 1.893 177.949 176.094 -0.062 0.000 1.045 72 V CA 1.650 63.900 62.300 -0.085 0.000 1.024 72 V CB -0.541 31.259 31.823 -0.039 0.000 0.651 72 V HN 0.557 nan 8.190 nan 0.000 0.449 73 A N -1.244 121.530 122.820 -0.077 0.000 2.602 73 A HA 0.702 5.023 4.320 0.001 0.000 0.238 73 A C 0.465 178.002 177.584 -0.078 0.000 0.863 73 A CA 0.295 52.296 52.037 -0.061 0.000 1.148 73 A CB -0.271 18.707 19.000 -0.037 0.000 1.227 73 A HN 0.492 nan 8.150 nan 0.000 0.460 74 A N 0.591 123.353 122.820 -0.095 0.000 2.540 74 A HA 0.492 4.812 4.320 0.001 0.000 0.239 74 A C 0.407 177.953 177.584 -0.063 0.000 1.061 74 A CA 0.192 52.178 52.037 -0.085 0.000 0.758 74 A CB -0.213 18.737 19.000 -0.084 0.000 0.991 74 A HN 0.665 nan 8.150 nan 0.000 0.502 75 L N 2.326 123.522 121.223 -0.045 0.000 2.456 75 L HA 0.045 4.385 4.340 0.001 0.000 0.272 75 L C 1.226 178.065 176.870 -0.052 0.000 1.189 75 L CA -0.013 54.799 54.840 -0.047 0.000 0.846 75 L CB 0.215 42.257 42.059 -0.029 0.000 1.111 75 L HN 0.846 nan 8.230 nan 0.000 0.475 76 N N 2.378 121.032 118.700 -0.076 0.000 2.415 76 N HA 0.060 4.800 4.740 0.001 0.000 0.250 76 N C -0.722 174.757 175.510 -0.052 0.000 1.127 76 N CA -0.303 52.701 53.050 -0.076 0.000 0.945 76 N CB 0.192 38.609 38.487 -0.117 0.000 1.196 76 N HN 0.729 nan 8.380 nan 0.000 0.499 77 N N 0.605 119.283 118.700 -0.037 0.000 3.664 77 N HA 0.180 4.921 4.740 0.001 0.000 0.334 77 N C -0.682 174.813 175.510 -0.025 0.000 1.536 77 N CA -0.492 52.542 53.050 -0.027 0.000 0.649 77 N CB 0.393 38.871 38.487 -0.016 0.000 3.017 77 N HN 0.020 nan 8.380 nan 0.000 0.574 78 S N -0.613 115.075 115.700 -0.020 0.000 2.650 78 S HA 0.417 4.888 4.470 0.001 0.000 0.240 78 S C 0.074 174.658 174.600 -0.027 0.000 1.007 78 S CA -0.621 57.565 58.200 -0.023 0.000 0.984 78 S CB -0.606 62.583 63.200 -0.018 0.000 0.910 78 S HN 0.523 nan 8.310 nan 0.000 0.509 79 I N -2.607 117.949 120.570 -0.024 0.000 3.042 79 I HA 0.781 4.951 4.170 0.001 0.000 0.310 79 I C 0.780 176.848 176.117 -0.083 0.000 1.117 79 I CA -0.279 61.001 61.300 -0.034 0.000 1.003 79 I CB 0.903 38.921 38.000 0.029 0.000 1.228 79 I HN 0.369 nan 8.210 nan 0.000 0.443 80 G N 3.062 111.709 108.800 -0.255 0.000 2.651 80 G HA2 -0.235 3.725 3.960 0.001 0.000 0.315 80 G HA3 -0.235 3.725 3.960 0.001 0.000 0.315 80 G C 0.217 174.888 174.900 -0.381 0.000 1.258 80 G CA 1.825 46.532 45.100 -0.655 0.000 1.002 80 G HN 1.707 nan 8.290 nan 0.000 0.551 81 V N -2.367 117.446 119.914 -0.168 0.000 3.352 81 V HA 0.940 5.060 4.120 0.001 0.000 0.299 81 V C -0.040 176.025 176.094 -0.050 0.000 1.228 81 V CA -0.096 62.148 62.300 -0.092 0.000 1.017 81 V CB 1.589 33.377 31.823 -0.058 0.000 1.237 81 V HN 1.859 nan 8.190 nan 0.000 0.472 82 L N 0.483 121.680 121.223 -0.043 0.000 2.464 82 L HA 0.911 5.252 4.340 0.001 0.000 0.266 82 L C 0.116 176.968 176.870 -0.030 0.000 0.965 82 L CA 0.365 55.185 54.840 -0.033 0.000 0.833 82 L CB 1.464 43.518 42.059 -0.008 0.000 1.296 82 L HN 1.128 nan 8.230 nan 0.000 0.405 83 G N 2.489 111.262 108.800 -0.044 0.000 2.562 83 G HA2 0.428 4.388 3.960 0.001 0.000 0.275 83 G HA3 0.428 4.388 3.960 0.001 0.000 0.275 83 G C 0.706 175.626 174.900 0.034 0.000 1.196 83 G CA -0.164 44.906 45.100 -0.050 0.000 0.908 83 G HN 0.586 nan 8.290 nan 0.000 0.524 84 V N 0.824 120.750 119.914 0.019 0.000 2.343 84 V HA -0.011 4.110 4.120 0.001 0.000 0.247 84 V C 2.028 178.247 176.094 0.209 0.000 1.051 84 V CA 2.298 64.662 62.300 0.107 0.000 1.036 84 V CB -0.447 31.397 31.823 0.036 0.000 0.654 84 V HN 0.839 nan 8.190 nan 0.000 0.451 85 A N 0.150 123.026 122.820 0.094 0.000 3.064 85 A HA 0.532 4.853 4.320 0.001 0.000 0.339 85 A C -1.562 176.018 177.584 -0.006 0.000 1.078 85 A CA -0.910 51.173 52.037 0.076 0.000 0.869 85 A CB 0.372 19.408 19.000 0.060 0.000 1.067 85 A HN 0.342 nan 8.150 nan 0.000 0.480 86 P HA -0.023 nan 4.420 nan 0.000 0.233 86 P C 0.837 178.088 177.300 -0.081 0.000 1.167 86 P CA 0.949 63.987 63.100 -0.104 0.000 0.770 86 P CB 0.325 31.918 31.700 -0.178 0.000 0.837 87 S N -0.660 115.001 115.700 -0.065 0.000 2.605 87 S HA 0.328 4.799 4.470 0.001 0.000 0.217 87 S C 1.124 175.719 174.600 -0.009 0.000 0.958 87 S CA -0.325 57.853 58.200 -0.037 0.000 0.919 87 S CB -0.351 62.829 63.200 -0.033 0.000 0.780 87 S HN 0.207 nan 8.310 nan 0.000 0.507 88 A N 1.948 124.769 122.820 0.002 0.000 2.507 88 A HA 0.396 4.716 4.320 0.001 0.000 0.235 88 A C 0.406 178.005 177.584 0.026 0.000 1.070 88 A CA -0.154 51.901 52.037 0.030 0.000 0.768 88 A CB 0.142 19.166 19.000 0.040 0.000 1.011 88 A HN 0.300 nan 8.150 nan 0.000 0.502 89 S N 1.534 117.275 115.700 0.068 0.000 2.411 89 S HA 0.398 4.869 4.470 0.001 0.000 0.294 89 S C -0.449 174.205 174.600 0.090 0.000 1.115 89 S CA -0.478 57.750 58.200 0.047 0.000 1.071 89 S CB 0.449 63.731 63.200 0.138 0.000 0.967 89 S HN 0.519 nan 8.310 nan 0.000 0.488 90 L N 4.310 125.503 121.223 -0.050 0.000 2.276 90 L HA 0.466 4.807 4.340 0.001 0.000 0.286 90 L C -1.146 175.657 176.870 -0.113 0.000 1.061 90 L CA -0.500 54.345 54.840 0.009 0.000 0.807 90 L CB -0.085 41.955 42.059 -0.032 0.000 1.177 90 L HN 0.571 nan 8.230 nan 0.000 0.429 91 Y N 2.763 123.136 120.300 0.122 0.000 2.364 91 Y HA 0.642 5.193 4.550 0.001 0.000 0.340 91 Y C 0.403 176.350 175.900 0.079 0.000 0.975 91 Y CA -0.891 57.303 58.100 0.157 0.000 1.089 91 Y CB 1.744 40.364 38.460 0.267 0.000 1.192 91 Y HN 0.664 nan 8.280 nan 0.000 0.454 92 A N 3.398 126.313 122.820 0.158 0.000 2.279 92 A HA 0.596 4.917 4.320 0.001 0.000 0.306 92 A C -0.900 176.587 177.584 -0.163 0.000 1.300 92 A CA -0.491 51.558 52.037 0.019 0.000 0.925 92 A CB -0.174 18.845 19.000 0.030 0.000 1.152 92 A HN 0.550 nan 8.150 nan 0.000 0.544 93 V N 4.654 124.481 119.914 -0.145 0.000 2.250 93 V HA 0.193 4.314 4.120 0.001 0.000 0.268 93 V C 0.381 176.379 176.094 -0.160 0.000 1.043 93 V CA -0.548 61.596 62.300 -0.261 0.000 0.814 93 V CB 0.696 32.424 31.823 -0.158 0.000 1.072 93 V HN 0.884 nan 8.190 nan 0.000 0.451 94 K N 3.414 123.690 120.400 -0.207 0.000 2.316 94 K HA 0.362 4.682 4.320 0.001 0.000 0.289 94 K C 0.550 177.097 176.600 -0.089 0.000 1.070 94 K CA -0.031 56.178 56.287 -0.129 0.000 0.928 94 K CB 1.275 33.675 32.500 -0.168 0.000 1.039 94 K HN 0.548 nan 8.250 nan 0.000 0.480 95 V N 2.396 122.314 119.914 0.006 0.000 3.382 95 V HA 0.300 4.421 4.120 0.001 0.000 0.296 95 V C -0.248 175.979 176.094 0.221 0.000 1.529 95 V CA -0.431 61.936 62.300 0.112 0.000 1.048 95 V CB -0.122 31.772 31.823 0.118 0.000 0.878 95 V HN 0.504 nan 8.190 nan 0.000 0.442 96 L N 1.457 122.759 121.223 0.133 0.000 2.362 96 L HA 0.913 5.254 4.340 0.001 0.000 0.271 96 L C 0.813 177.754 176.870 0.117 0.000 1.002 96 L CA -0.350 54.582 54.840 0.153 0.000 0.818 96 L CB 1.656 43.755 42.059 0.067 0.000 1.298 96 L HN 0.206 nan 8.230 nan 0.000 0.420 97 G N 0.286 109.182 108.800 0.160 0.000 2.563 97 G HA2 0.413 4.373 3.960 0.001 0.000 0.283 97 G HA3 0.413 4.373 3.960 0.001 0.000 0.283 97 G C 0.912 175.847 174.900 0.057 0.000 1.309 97 G CA 0.156 45.315 45.100 0.100 0.000 1.022 97 G HN 0.805 nan 8.290 nan 0.000 0.501 98 A N -0.167 122.676 122.820 0.039 0.000 1.978 98 A HA -0.087 4.233 4.320 0.001 0.000 0.220 98 A C 1.857 179.457 177.584 0.026 0.000 1.170 98 A CA 2.226 54.281 52.037 0.029 0.000 0.636 98 A CB -0.416 18.597 19.000 0.021 0.000 0.810 98 A HN 0.656 nan 8.150 nan 0.000 0.448 99 D N -1.459 118.957 120.400 0.027 0.000 2.336 99 D HA 0.238 4.879 4.640 0.001 0.000 0.229 99 D C 1.086 177.382 176.300 -0.007 0.000 1.061 99 D CA 0.754 54.760 54.000 0.011 0.000 0.875 99 D CB -0.945 39.862 40.800 0.013 0.000 0.904 99 D HN 0.800 nan 8.370 nan 0.000 0.525 100 G N 0.037 108.835 108.800 -0.004 0.000 2.160 100 G HA2 -0.242 3.718 3.960 0.001 0.000 0.251 100 G HA3 -0.242 3.718 3.960 0.001 0.000 0.251 100 G C 0.179 175.049 174.900 -0.048 0.000 1.008 100 G CA 0.577 45.650 45.100 -0.045 0.000 0.724 100 G HN 0.911 nan 8.290 nan 0.000 0.514 101 S N -1.323 114.376 115.700 -0.001 0.000 2.568 101 S HA 0.955 5.426 4.470 0.001 0.000 0.293 101 S C 0.001 174.623 174.600 0.035 0.000 1.089 101 S CA 0.065 58.256 58.200 -0.015 0.000 0.945 101 S CB 2.925 66.109 63.200 -0.027 0.000 1.077 101 S HN 1.801 nan 8.310 nan 0.000 0.485 102 G N 0.417 109.179 108.800 -0.063 0.000 2.690 102 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 102 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 102 G C -1.530 173.045 174.900 -0.541 0.000 1.403 102 G CA -0.823 44.163 45.100 -0.189 0.000 0.864 102 G HN 0.640 nan 8.290 nan 0.000 0.480 103 Q N -0.415 118.607 119.800 -1.298 0.000 2.354 103 Q HA 0.170 4.511 4.340 0.001 0.000 0.244 103 Q C 0.400 176.147 176.000 -0.422 0.000 0.969 103 Q CA -0.420 54.812 55.803 -0.952 0.000 0.885 103 Q CB 1.273 29.120 28.738 -1.485 0.000 1.241 103 Q HN 0.615 nan 8.270 nan 0.000 0.461 104 Y N 0.754 120.861 120.300 -0.321 0.000 2.274 104 Y HA -0.246 4.305 4.550 0.001 0.000 0.290 104 Y C 2.571 178.429 175.900 -0.070 0.000 1.145 104 Y CA 1.814 59.828 58.100 -0.144 0.000 1.203 104 Y CB -0.146 38.252 38.460 -0.102 0.000 0.984 104 Y HN 0.667 nan 8.280 nan 0.000 0.533 105 S N -1.586 114.151 115.700 0.062 0.000 2.428 105 S HA -0.143 4.328 4.470 0.001 0.000 0.230 105 S C 1.662 176.415 174.600 0.256 0.000 1.014 105 S CA 0.763 59.046 58.200 0.138 0.000 0.957 105 S CB -0.753 62.533 63.200 0.144 0.000 0.784 105 S HN 0.454 nan 8.310 nan 0.000 0.499 106 W N 1.446 122.771 121.300 0.041 0.000 2.381 106 W HA 0.239 4.899 4.660 0.001 0.000 0.301 106 W C 1.900 178.421 176.519 0.002 0.000 1.205 106 W CA -0.833 56.519 57.345 0.012 0.000 1.285 106 W CB -1.493 27.965 29.460 -0.003 0.000 1.133 106 W HN 0.292 nan 8.180 nan 0.000 0.521 107 I N 0.445 121.119 120.570 0.173 0.000 2.208 107 I HA -0.286 3.885 4.170 0.001 0.000 0.245 107 I C 2.394 178.564 176.117 0.088 0.000 1.097 107 I CA 1.517 62.863 61.300 0.077 0.000 1.363 107 I CB -0.976 36.998 38.000 -0.044 0.000 1.051 107 I HN -0.168 nan 8.210 nan 0.000 0.413 108 I N 0.222 120.851 120.570 0.098 0.000 2.252 108 I HA -0.286 3.884 4.170 0.001 0.000 0.245 108 I C 2.052 178.235 176.117 0.111 0.000 1.102 108 I CA 1.136 62.494 61.300 0.097 0.000 1.385 108 I CB -0.454 37.605 38.000 0.099 0.000 1.064 108 I HN 0.265 nan 8.210 nan 0.000 0.414 109 N N 0.994 119.775 118.700 0.134 0.000 2.223 109 N HA -0.111 4.629 4.740 0.001 0.000 0.185 109 N C 1.854 177.454 175.510 0.150 0.000 1.016 109 N CA 1.419 54.550 53.050 0.136 0.000 0.863 109 N CB -0.587 37.981 38.487 0.136 0.000 0.983 109 N HN 0.425 nan 8.380 nan 0.000 0.429 110 G N 0.656 109.534 108.800 0.129 0.000 2.402 110 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 110 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 110 G C 1.645 176.654 174.900 0.181 0.000 1.162 110 G CA 0.274 45.448 45.100 0.123 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 I N 0.330 120.983 120.570 0.138 0.000 2.252 111 I HA -0.092 4.078 4.170 0.001 0.000 0.245 111 I C 2.739 178.934 176.117 0.130 0.000 1.102 111 I CA 0.885 62.260 61.300 0.125 0.000 1.385 111 I CB -0.063 37.989 38.000 0.088 0.000 1.064 111 I HN 0.075 nan 8.210 nan 0.000 0.414 112 E N -0.076 120.200 120.200 0.128 0.000 2.077 112 E HA -0.280 4.071 4.350 0.001 0.000 0.193 112 E C 1.873 178.548 176.600 0.124 0.000 0.989 112 E CA 1.454 57.916 56.400 0.102 0.000 0.800 112 E CB -0.279 29.477 29.700 0.093 0.000 0.746 112 E HN 0.616 nan 8.360 nan 0.000 0.452 113 W N 1.391 122.692 121.300 0.000 0.000 2.358 113 W HA -0.216 4.444 4.660 0.001 0.000 0.303 113 W C 2.375 178.876 176.519 -0.031 0.000 1.208 113 W CA 2.322 59.660 57.345 -0.011 0.000 1.274 113 W CB -0.244 29.213 29.460 -0.005 0.000 1.138 113 W HN 0.062 nan 8.180 nan 0.000 0.515 114 A N 0.548 123.583 122.820 0.358 0.000 1.917 114 A HA -0.243 4.077 4.320 0.001 0.000 0.219 114 A C 1.901 179.436 177.584 -0.081 0.000 1.182 114 A CA 2.255 54.377 52.037 0.142 0.000 0.633 114 A CB -1.057 18.063 19.000 0.200 0.000 0.819 114 A HN 0.437 nan 8.150 nan 0.000 0.448 115 I N -0.298 120.244 120.570 -0.047 0.000 2.202 115 I HA -0.249 3.921 4.170 0.001 0.000 0.242 115 I C 2.927 178.947 176.117 -0.162 0.000 1.091 115 I CA 1.141 62.393 61.300 -0.081 0.000 1.368 115 I CB -0.342 37.636 38.000 -0.036 0.000 1.058 115 I HN 0.322 nan 8.210 nan 0.000 0.410 116 A N 0.254 122.947 122.820 -0.210 0.000 2.024 116 A HA -0.170 4.151 4.320 0.001 0.000 0.220 116 A C 1.844 179.202 177.584 -0.378 0.000 1.164 116 A CA 1.679 53.559 52.037 -0.262 0.000 0.643 116 A CB -0.557 18.285 19.000 -0.264 0.000 0.806 116 A HN 0.491 nan 8.150 nan 0.000 0.451 117 N N 0.199 118.561 118.700 -0.563 0.000 2.235 117 N HA 0.014 4.755 4.740 0.001 0.000 0.209 117 N C -0.696 174.557 175.510 -0.428 0.000 1.122 117 N CA 0.067 52.734 53.050 -0.639 0.000 0.845 117 N CB 0.069 37.794 38.487 -1.269 0.000 1.004 117 N HN 0.427 nan 8.380 nan 0.000 0.499 118 N N 0.989 119.516 118.700 -0.288 0.000 2.758 118 N HA -0.144 4.597 4.740 0.001 0.000 0.248 118 N C -0.413 174.999 175.510 -0.164 0.000 1.076 118 N CA 0.650 53.592 53.050 -0.180 0.000 0.696 118 N CB -0.982 37.423 38.487 -0.137 0.000 0.979 118 N HN 0.294 nan 8.380 nan 0.000 0.550 119 M N 0.467 119.966 119.600 -0.169 0.000 2.243 119 M HA 0.068 4.549 4.480 0.001 0.000 0.341 119 M C 1.495 177.775 176.300 -0.033 0.000 1.130 119 M CA 0.493 55.730 55.300 -0.105 0.000 1.162 119 M CB 0.364 32.933 32.600 -0.051 0.000 1.497 119 M HN 0.016 nan 8.290 nan 0.000 0.456 120 D N 1.011 121.413 120.400 0.003 0.000 2.277 120 D HA 0.125 4.765 4.640 0.001 0.000 0.209 120 D C 0.039 176.366 176.300 0.045 0.000 0.970 120 D CA 0.919 54.935 54.000 0.026 0.000 0.874 120 D CB 0.742 41.565 40.800 0.039 0.000 0.982 120 D HN 0.293 nan 8.370 nan 0.000 0.504 121 V N 1.427 121.375 119.914 0.057 0.000 2.808 121 V HA 0.390 4.510 4.120 0.001 0.000 0.308 121 V C -0.427 175.714 176.094 0.079 0.000 1.099 121 V CA -0.756 61.585 62.300 0.068 0.000 0.920 121 V CB 2.965 34.833 31.823 0.074 0.000 1.014 121 V HN -0.122 nan 8.190 nan 0.000 0.425 122 I N 3.301 123.918 120.570 0.077 0.000 2.433 122 I HA 0.463 4.633 4.170 0.001 0.000 0.292 122 I C -0.460 175.706 176.117 0.083 0.000 1.001 122 I CA -0.425 60.927 61.300 0.087 0.000 1.119 122 I CB 2.018 40.069 38.000 0.085 0.000 1.289 122 I HN 0.712 nan 8.210 nan 0.000 0.438 123 N N 6.780 125.532 118.700 0.086 0.000 2.372 123 N HA 0.534 5.274 4.740 0.001 0.000 0.285 123 N C -1.296 174.263 175.510 0.083 0.000 1.008 123 N CA -0.467 52.631 53.050 0.079 0.000 0.880 123 N CB 1.285 39.815 38.487 0.071 0.000 1.239 123 N HN 0.484 nan 8.380 nan 0.000 0.484 124 M N 2.427 122.075 119.600 0.081 0.000 2.006 124 M HA 0.227 4.707 4.480 0.001 0.000 0.314 124 M C -0.543 175.810 176.300 0.089 0.000 0.926 124 M CA -0.418 54.930 55.300 0.080 0.000 0.906 124 M CB 1.400 34.041 32.600 0.069 0.000 1.422 124 M HN 0.445 nan 8.290 nan 0.000 0.397 125 S N 4.714 120.490 115.700 0.127 0.000 3.812 125 S HA 0.451 4.921 4.470 0.001 0.000 0.195 125 S C -0.621 174.073 174.600 0.158 0.000 1.460 125 S CA -0.522 57.785 58.200 0.178 0.000 1.052 125 S CB -0.787 62.561 63.200 0.246 0.000 1.385 125 S HN 0.542 nan 8.310 nan 0.000 0.490 126 L N -2.331 118.931 121.223 0.064 0.000 2.838 126 L HA 1.062 5.403 4.340 0.001 0.000 0.266 126 L C -0.418 176.439 176.870 -0.022 0.000 1.040 126 L CA -0.793 54.044 54.840 -0.005 0.000 0.906 126 L CB 0.698 42.746 42.059 -0.019 0.000 1.501 126 L HN 0.178 nan 8.230 nan 0.000 0.407 127 G N -1.945 106.822 108.800 -0.055 0.000 2.349 127 G HA2 0.748 4.709 3.960 0.001 0.000 0.294 127 G HA3 0.748 4.709 3.960 0.001 0.000 0.294 127 G C -1.305 173.566 174.900 -0.048 0.000 1.380 127 G CA 0.086 45.157 45.100 -0.048 0.000 0.811 127 G HN 1.478 nan 8.290 nan 0.000 0.519 128 G N -1.303 107.503 108.800 0.010 0.000 2.682 128 G HA2 0.773 4.733 3.960 0.001 0.000 0.290 128 G HA3 0.773 4.733 3.960 0.001 0.000 0.290 128 G C -2.250 172.754 174.900 0.172 0.000 1.425 128 G CA -0.387 44.762 45.100 0.082 0.000 0.807 128 G HN 0.531 nan 8.290 nan 0.000 0.482 129 P HA 0.124 nan 4.420 nan 0.000 0.245 129 P C 0.541 177.990 177.300 0.248 0.000 1.203 129 P CA 0.401 63.604 63.100 0.171 0.000 0.792 129 P CB 0.614 32.367 31.700 0.088 0.000 0.997 130 S N -1.182 114.613 115.700 0.159 0.000 2.536 130 S HA 0.741 5.212 4.470 0.001 0.000 0.298 130 S C 0.277 174.649 174.600 -0.379 0.000 1.083 130 S CA -0.568 57.570 58.200 -0.104 0.000 0.995 130 S CB 2.028 65.166 63.200 -0.102 0.000 1.058 130 S HN 0.101 nan 8.310 nan 0.000 0.488 131 G N 0.614 108.808 108.800 -1.010 0.000 2.568 131 G HA2 0.727 4.688 3.960 0.001 0.000 0.293 131 G HA3 0.727 4.688 3.960 0.001 0.000 0.293 131 G C -0.396 174.392 174.900 -0.186 0.000 1.347 131 G CA -0.331 44.314 45.100 -0.758 0.000 1.039 131 G HN 1.784 nan 8.290 nan 0.000 0.523 132 S N -2.989 112.728 115.700 0.028 0.000 2.567 132 S HA 0.564 5.034 4.470 0.001 0.000 0.270 132 S C 0.802 175.426 174.600 0.040 0.000 1.152 132 S CA 0.522 58.724 58.200 0.004 0.000 0.835 132 S CB 1.146 64.335 63.200 -0.019 0.000 1.115 132 S HN 1.605 nan 8.310 nan 0.000 0.459 133 A N 1.904 124.724 122.820 -0.001 0.000 1.902 133 A HA 0.284 4.605 4.320 0.001 0.000 0.217 133 A C 2.332 179.906 177.584 -0.017 0.000 1.181 133 A CA 2.148 54.177 52.037 -0.014 0.000 0.623 133 A CB -1.603 17.387 19.000 -0.017 0.000 0.818 133 A HN 1.703 nan 8.150 nan 0.000 0.443 134 A N -0.599 122.226 122.820 0.007 0.000 1.902 134 A HA -0.017 4.303 4.320 0.001 0.000 0.217 134 A C 2.146 179.746 177.584 0.027 0.000 1.181 134 A CA 1.698 53.746 52.037 0.019 0.000 0.623 134 A CB -0.626 18.396 19.000 0.037 0.000 0.818 134 A HN 0.660 nan 8.150 nan 0.000 0.443 135 L N -0.014 121.254 121.223 0.075 0.000 2.017 135 L HA -0.141 4.200 4.340 0.001 0.000 0.208 135 L C 2.332 179.174 176.870 -0.047 0.000 1.073 135 L CA 2.634 57.530 54.840 0.095 0.000 0.745 135 L CB -0.494 41.704 42.059 0.232 0.000 0.894 135 L HN 0.457 nan 8.230 nan 0.000 0.432 136 K N -0.744 119.536 120.400 -0.201 0.000 2.026 136 K HA -0.194 4.126 4.320 0.001 0.000 0.208 136 K C 2.012 178.414 176.600 -0.330 0.000 1.048 136 K CA 1.391 57.300 56.287 -0.630 0.000 0.929 136 K CB -0.286 31.842 32.500 -0.619 0.000 0.713 136 K HN 0.452 nan 8.250 nan 0.000 0.439 137 A N 1.041 123.763 122.820 -0.162 0.000 1.883 137 A HA -0.172 4.149 4.320 0.001 0.000 0.217 137 A C 2.324 179.866 177.584 -0.069 0.000 1.186 137 A CA 2.152 54.132 52.037 -0.094 0.000 0.624 137 A CB -0.863 18.108 19.000 -0.049 0.000 0.822 137 A HN 0.513 nan 8.150 nan 0.000 0.444 138 A N -0.221 122.572 122.820 -0.046 0.000 1.873 138 A HA 0.044 4.365 4.320 0.001 0.000 0.215 138 A C 2.369 179.947 177.584 -0.010 0.000 1.186 138 A CA 2.130 54.161 52.037 -0.010 0.000 0.616 138 A CB -1.266 17.748 19.000 0.024 0.000 0.823 138 A HN 1.209 nan 8.150 nan 0.000 0.442 139 V N -1.460 118.440 119.914 -0.023 0.000 2.407 139 V HA -0.205 3.916 4.120 0.001 0.000 0.248 139 V C 1.656 177.737 176.094 -0.021 0.000 1.055 139 V CA 2.539 64.838 62.300 -0.001 0.000 1.049 139 V CB -0.952 30.900 31.823 0.048 0.000 0.662 139 V HN 0.399 nan 8.190 nan 0.000 0.455 140 D N 0.348 120.707 120.400 -0.068 0.000 2.178 140 D HA -0.117 4.524 4.640 0.001 0.000 0.202 140 D C 2.087 178.370 176.300 -0.028 0.000 0.974 140 D CA 1.608 55.576 54.000 -0.052 0.000 0.841 140 D CB -0.222 40.529 40.800 -0.082 0.000 0.953 140 D HN 0.577 nan 8.370 nan 0.000 0.478 141 K N 0.756 121.140 120.400 -0.026 0.000 2.076 141 K HA 0.004 4.324 4.320 0.001 0.000 0.204 141 K C 1.995 178.592 176.600 -0.006 0.000 1.051 141 K CA 0.815 57.093 56.287 -0.015 0.000 0.949 141 K CB 0.070 32.562 32.500 -0.014 0.000 0.726 141 K HN -0.020 nan 8.250 nan 0.000 0.443 142 A N 1.111 123.932 122.820 0.002 0.000 1.892 142 A HA -0.159 4.162 4.320 0.001 0.000 0.218 142 A C 2.283 179.873 177.584 0.011 0.000 1.188 142 A CA 1.957 54.000 52.037 0.010 0.000 0.631 142 A CB -0.844 18.171 19.000 0.026 0.000 0.822 142 A HN 0.167 nan 8.150 nan 0.000 0.447 143 V N -0.257 119.664 119.914 0.013 0.000 2.295 143 V HA -0.249 3.872 4.120 0.001 0.000 0.246 143 V C 3.072 179.171 176.094 0.007 0.000 1.049 143 V CA 1.967 64.276 62.300 0.015 0.000 1.024 143 V CB -1.288 30.545 31.823 0.017 0.000 0.648 143 V HN 0.649 nan 8.190 nan 0.000 0.447 144 A N -0.289 122.531 122.820 0.000 0.000 1.948 144 A HA -0.228 4.093 4.320 0.001 0.000 0.220 144 A C 2.359 179.941 177.584 -0.003 0.000 1.177 144 A CA 2.364 54.400 52.037 -0.003 0.000 0.636 144 A CB -0.640 18.355 19.000 -0.008 0.000 0.815 144 A HN 0.538 nan 8.150 nan 0.000 0.449 145 S N -1.936 113.761 115.700 -0.004 0.000 2.561 145 S HA 0.334 4.805 4.470 0.001 0.000 0.225 145 S C 1.387 175.985 174.600 -0.003 0.000 0.977 145 S CA 0.971 59.166 58.200 -0.008 0.000 0.926 145 S CB 0.123 63.314 63.200 -0.016 0.000 0.769 145 S HN 1.636 nan 8.310 nan 0.000 0.533 146 G N 0.516 109.319 108.800 0.005 0.000 2.192 146 G HA2 -0.203 3.758 3.960 0.001 0.000 0.193 146 G HA3 -0.203 3.758 3.960 0.001 0.000 0.193 146 G C 0.014 174.927 174.900 0.022 0.000 0.999 146 G CA -0.252 44.857 45.100 0.014 0.000 0.659 146 G HN 0.362 nan 8.290 nan 0.000 0.503 147 V N 1.768 121.693 119.914 0.020 0.000 2.530 147 V HA 0.474 4.594 4.120 0.001 0.000 0.282 147 V C 1.139 177.257 176.094 0.040 0.000 1.048 147 V CA -0.637 61.680 62.300 0.028 0.000 0.997 147 V CB 1.712 33.550 31.823 0.024 0.000 0.987 147 V HN 0.265 nan 8.190 nan 0.000 0.477 148 V N 5.932 125.876 119.914 0.051 0.000 2.470 148 V HA 0.202 4.322 4.120 0.001 0.000 0.276 148 V C 0.153 176.283 176.094 0.060 0.000 1.040 148 V CA -0.112 62.222 62.300 0.058 0.000 1.008 148 V CB 1.139 33.003 31.823 0.068 0.000 0.990 148 V HN 0.608 nan 8.190 nan 0.000 0.477 149 V N 6.238 126.188 119.914 0.060 0.000 2.409 149 V HA 0.541 4.662 4.120 0.001 0.000 0.291 149 V C -0.203 175.931 176.094 0.067 0.000 1.020 149 V CA -0.410 61.930 62.300 0.066 0.000 0.848 149 V CB 1.949 33.811 31.823 0.066 0.000 0.990 149 V HN 0.639 nan 8.190 nan 0.000 0.430 150 V N 3.451 123.407 119.914 0.070 0.000 2.735 150 V HA 0.982 5.103 4.120 0.001 0.000 0.310 150 V C 0.001 176.135 176.094 0.067 0.000 1.061 150 V CA -0.481 61.859 62.300 0.067 0.000 0.913 150 V CB 1.819 33.684 31.823 0.070 0.000 1.005 150 V HN 1.038 nan 8.190 nan 0.000 0.428 151 A N 2.474 125.329 122.820 0.059 0.000 2.572 151 A HA 0.934 5.254 4.320 0.001 0.000 0.295 151 A C -0.212 177.401 177.584 0.048 0.000 1.072 151 A CA -0.274 51.797 52.037 0.056 0.000 0.691 151 A CB 1.551 20.581 19.000 0.050 0.000 1.291 151 A HN 1.715 nan 8.150 nan 0.000 0.404 152 A N 0.510 123.363 122.820 0.056 0.000 2.546 152 A HA 0.476 4.797 4.320 0.001 0.000 0.243 152 A C 1.428 179.022 177.584 0.017 0.000 1.063 152 A CA 0.546 52.616 52.037 0.055 0.000 0.757 152 A CB -0.214 18.829 19.000 0.072 0.000 0.991 152 A HN 2.223 nan 8.150 nan 0.000 0.503 153 A N 2.532 125.356 122.820 0.008 0.000 1.972 153 A HA 0.429 4.750 4.320 0.001 0.000 0.219 153 A C 1.524 179.083 177.584 -0.042 0.000 1.169 153 A CA 1.740 53.754 52.037 -0.039 0.000 0.635 153 A CB -0.793 18.177 19.000 -0.051 0.000 0.810 153 A HN 2.850 nan 8.150 nan 0.000 0.446 154 G N -1.901 106.902 108.800 0.004 0.000 2.484 154 G HA2 0.073 4.034 3.960 0.001 0.000 0.685 154 G HA3 0.073 4.034 3.960 0.001 0.000 0.685 154 G C -0.833 174.108 174.900 0.068 0.000 1.294 154 G CA -0.240 44.865 45.100 0.010 0.000 0.879 154 G HN 0.207 nan 8.290 nan 0.000 0.646 155 N N 0.580 119.324 118.700 0.073 0.000 2.458 155 N HA 0.187 4.927 4.740 0.001 0.000 0.274 155 N C 0.746 176.329 175.510 0.123 0.000 1.242 155 N CA -0.079 53.067 53.050 0.159 0.000 0.904 155 N CB 0.886 39.387 38.487 0.024 0.000 1.206 155 N HN 0.657 nan 8.380 nan 0.000 0.510 156 E N -0.132 120.111 120.200 0.072 0.000 2.476 156 E HA 0.173 4.524 4.350 0.001 0.000 0.196 156 E C 1.250 177.879 176.600 0.049 0.000 1.029 156 E CA -0.203 56.225 56.400 0.046 0.000 0.896 156 E CB 0.470 30.178 29.700 0.014 0.000 1.012 156 E HN 0.348 nan 8.360 nan 0.000 0.475 157 G N 2.338 111.174 108.800 0.060 0.000 2.564 157 G HA2 -0.332 3.628 3.960 0.001 0.000 0.273 157 G HA3 -0.332 3.628 3.960 0.001 0.000 0.273 157 G C 0.310 175.233 174.900 0.039 0.000 1.242 157 G CA 0.560 45.686 45.100 0.044 0.000 0.951 157 G HN 0.367 nan 8.290 nan 0.000 0.564 158 T N -3.556 111.041 114.554 0.072 0.000 2.945 158 T HA 0.704 5.054 4.350 0.001 0.000 0.286 158 T C 0.157 174.910 174.700 0.089 0.000 1.025 158 T CA 0.509 62.677 62.100 0.113 0.000 1.039 158 T CB 2.133 71.125 68.868 0.207 0.000 1.068 158 T HN 1.709 nan 8.240 nan 0.000 0.497 159 S N 0.753 116.513 115.700 0.100 0.000 2.593 159 S HA 0.550 5.020 4.470 0.001 0.000 0.178 159 S C 0.825 175.475 174.600 0.084 0.000 1.114 159 S CA 0.278 58.522 58.200 0.074 0.000 1.199 159 S CB -0.967 62.264 63.200 0.052 0.000 1.564 159 S HN 1.747 nan 8.310 nan 0.000 0.407 160 G N 2.406 111.263 108.800 0.095 0.000 2.559 160 G HA2 -0.338 3.622 3.960 0.001 0.000 0.282 160 G HA3 -0.338 3.622 3.960 0.001 0.000 0.282 160 G C 0.930 175.867 174.900 0.062 0.000 1.177 160 G CA 0.779 45.921 45.100 0.071 0.000 0.960 160 G HN 1.555 nan 8.290 nan 0.000 0.540 161 S N -0.160 115.552 115.700 0.020 0.000 2.539 161 S HA 0.537 5.008 4.470 0.001 0.000 0.221 161 S C 1.072 175.748 174.600 0.126 0.000 0.987 161 S CA 1.153 59.318 58.200 -0.057 0.000 0.929 161 S CB 0.265 63.405 63.200 -0.100 0.000 0.832 161 S HN 2.120 nan 8.310 nan 0.000 0.492 162 S N 1.936 117.722 115.700 0.144 0.000 2.580 162 S HA 0.476 4.947 4.470 0.001 0.000 0.274 162 S C 0.096 174.793 174.600 0.161 0.000 1.329 162 S CA -0.355 57.923 58.200 0.131 0.000 1.036 162 S CB 1.147 64.387 63.200 0.066 0.000 0.919 162 S HN 0.369 nan 8.310 nan 0.000 0.515 163 S N 1.846 117.582 115.700 0.061 0.000 2.548 163 S HA 0.337 4.807 4.470 0.001 0.000 0.277 163 S C 1.013 175.552 174.600 -0.102 0.000 1.315 163 S CA 0.000 58.139 58.200 -0.102 0.000 1.050 163 S CB 0.230 63.354 63.200 -0.126 0.000 0.918 163 S HN 1.039 nan 8.310 nan 0.000 0.497 164 T N 1.345 115.807 114.554 -0.153 0.000 3.085 164 T HA 0.252 4.602 4.350 0.001 0.000 0.264 164 T C 0.152 174.771 174.700 -0.135 0.000 1.019 164 T CA -0.328 61.708 62.100 -0.107 0.000 0.910 164 T CB -0.316 68.514 68.868 -0.063 0.000 1.059 164 T HN 0.375 nan 8.240 nan 0.000 0.542 165 V N 2.464 122.260 119.914 -0.198 0.000 2.540 165 V HA 0.495 4.616 4.120 0.001 0.000 0.297 165 V C 1.360 177.292 176.094 -0.269 0.000 1.024 165 V CA -0.103 62.064 62.300 -0.222 0.000 1.105 165 V CB 0.137 31.802 31.823 -0.265 0.000 0.938 165 V HN 0.612 nan 8.190 nan 0.000 0.482 166 G N 3.427 112.099 108.800 -0.213 0.000 2.535 166 G HA2 0.514 4.474 3.960 0.001 0.000 0.303 166 G HA3 0.514 4.474 3.960 0.001 0.000 0.303 166 G C -1.181 173.515 174.900 -0.339 0.000 1.237 166 G CA -0.559 44.419 45.100 -0.203 0.000 0.986 166 G HN 0.537 nan 8.290 nan 0.000 0.494 167 Y N -0.296 119.917 120.300 -0.146 0.000 2.352 167 Y HA 0.339 4.889 4.550 0.001 0.000 0.326 167 Y C -1.114 174.719 175.900 -0.112 0.000 1.166 167 Y CA -1.864 56.109 58.100 -0.211 0.000 1.182 167 Y CB 2.295 40.636 38.460 -0.198 0.000 1.216 167 Y HN 0.317 nan 8.280 nan 0.000 0.474 168 P HA 0.032 nan 4.420 nan 0.000 0.249 168 P C 1.369 178.659 177.300 -0.017 0.000 1.229 168 P CA 0.753 63.929 63.100 0.128 0.000 0.788 168 P CB 0.168 32.041 31.700 0.288 0.000 1.072 169 G N 1.387 110.138 108.800 -0.080 0.000 2.503 169 G HA2 -0.309 3.652 3.960 0.001 0.000 0.221 169 G HA3 -0.309 3.652 3.960 0.001 0.000 0.221 169 G C 1.654 176.432 174.900 -0.205 0.000 1.131 169 G CA 0.725 45.761 45.100 -0.107 0.000 0.756 169 G HN 0.290 nan 8.290 nan 0.000 0.572 170 K N -0.795 119.333 120.400 -0.452 0.000 2.280 170 K HA -0.028 4.293 4.320 0.001 0.000 0.202 170 K C 0.011 176.413 176.600 -0.330 0.000 1.047 170 K CA -0.043 55.920 56.287 -0.541 0.000 0.942 170 K CB -0.137 31.721 32.500 -1.071 0.000 0.739 170 K HN 0.357 nan 8.250 nan 0.000 0.457 171 Y N 0.969 121.246 120.300 -0.038 0.000 2.526 171 Y HA 0.022 4.573 4.550 0.001 0.000 0.330 171 Y C -1.569 174.335 175.900 0.007 0.000 1.156 171 Y CA -2.382 55.737 58.100 0.031 0.000 1.419 171 Y CB 0.139 38.647 38.460 0.079 0.000 1.250 171 Y HN 0.053 nan 8.280 nan 0.000 0.540 172 P HA -0.178 nan 4.420 nan 0.000 0.219 172 P C 1.320 178.673 177.300 0.087 0.000 1.146 172 P CA 2.021 65.180 63.100 0.097 0.000 0.808 172 P CB 0.140 31.888 31.700 0.081 0.000 0.779 173 S N -2.103 113.663 115.700 0.110 0.000 2.515 173 S HA 0.004 4.474 4.470 0.001 0.000 0.231 173 S C 0.790 175.439 174.600 0.082 0.000 0.987 173 S CA 0.256 58.501 58.200 0.075 0.000 0.936 173 S CB -0.934 62.295 63.200 0.047 0.000 0.766 173 S HN -0.102 nan 8.310 nan 0.000 0.528 174 V N 2.353 122.331 119.914 0.106 0.000 2.435 174 V HA 0.421 4.542 4.120 0.001 0.000 0.290 174 V C -0.060 176.069 176.094 0.057 0.000 1.030 174 V CA -1.032 61.322 62.300 0.091 0.000 0.881 174 V CB 1.379 33.274 31.823 0.121 0.000 0.983 174 V HN 0.358 nan 8.190 nan 0.000 0.445 175 I N 4.224 124.824 120.570 0.050 0.000 2.421 175 I HA 0.359 4.529 4.170 0.001 0.000 0.291 175 I C 0.830 176.965 176.117 0.030 0.000 1.089 175 I CA 0.357 61.680 61.300 0.038 0.000 1.354 175 I CB 0.605 38.632 38.000 0.045 0.000 1.413 175 I HN 0.702 nan 8.210 nan 0.000 0.513 176 A N 7.178 130.002 122.820 0.007 0.000 2.276 176 A HA 0.632 4.953 4.320 0.001 0.000 0.300 176 A C -0.269 177.313 177.584 -0.004 0.000 1.235 176 A CA -0.409 51.621 52.037 -0.012 0.000 0.867 176 A CB 0.529 19.495 19.000 -0.057 0.000 1.137 176 A HN 0.492 nan 8.150 nan 0.000 0.527 177 V N 3.064 122.986 119.914 0.014 0.000 2.384 177 V HA 0.647 4.768 4.120 0.001 0.000 0.287 177 V C 0.928 177.039 176.094 0.028 0.000 1.020 177 V CA -0.067 62.251 62.300 0.031 0.000 0.850 177 V CB 1.341 33.200 31.823 0.060 0.000 0.987 177 V HN 1.097 nan 8.190 nan 0.000 0.436 178 G N 2.767 111.573 108.800 0.011 0.000 2.511 178 G HA2 0.734 4.695 3.960 0.001 0.000 0.316 178 G HA3 0.734 4.695 3.960 0.001 0.000 0.316 178 G C -0.603 174.309 174.900 0.019 0.000 1.210 178 G CA -0.367 44.732 45.100 -0.002 0.000 0.969 178 G HN 1.072 nan 8.290 nan 0.000 0.492 179 A N -0.525 122.293 122.820 -0.004 0.000 2.303 179 A HA 0.714 5.034 4.320 0.001 0.000 0.320 179 A C 0.076 177.630 177.584 -0.050 0.000 1.192 179 A CA -0.445 51.605 52.037 0.022 0.000 0.821 179 A CB 1.142 20.224 19.000 0.137 0.000 1.188 179 A HN 1.747 nan 8.150 nan 0.000 0.492 180 V N 0.151 120.075 119.914 0.016 0.000 3.177 180 V HA 0.856 4.977 4.120 0.001 0.000 0.319 180 V C -0.290 175.855 176.094 0.086 0.000 1.125 180 V CA -0.685 61.638 62.300 0.039 0.000 1.029 180 V CB 1.646 33.530 31.823 0.102 0.000 1.119 180 V HN 0.922 nan 8.190 nan 0.000 0.452 181 D N -0.127 120.325 120.400 0.087 0.000 2.549 181 D HA 0.323 4.964 4.640 0.001 0.000 0.270 181 D C 1.217 177.578 176.300 0.101 0.000 1.181 181 D CA 0.049 54.116 54.000 0.113 0.000 1.070 181 D CB 1.044 41.867 40.800 0.039 0.000 1.154 181 D HN 0.777 nan 8.370 nan 0.000 0.602 182 S N -1.272 114.385 115.700 -0.070 0.000 2.537 182 S HA -0.111 4.360 4.470 0.001 0.000 0.240 182 S C 1.338 175.892 174.600 -0.076 0.000 0.981 182 S CA 0.674 58.750 58.200 -0.205 0.000 0.948 182 S CB -0.542 62.237 63.200 -0.702 0.000 0.759 182 S HN 0.333 nan 8.310 nan 0.000 0.531 183 S N 1.607 117.284 115.700 -0.038 0.000 2.557 183 S HA 0.243 4.714 4.470 0.001 0.000 0.223 183 S C 0.019 174.628 174.600 0.016 0.000 0.969 183 S CA -0.286 57.905 58.200 -0.014 0.000 0.927 183 S CB -0.345 62.842 63.200 -0.022 0.000 0.806 183 S HN 0.607 nan 8.310 nan 0.000 0.489 184 N N 1.387 120.115 118.700 0.047 0.000 2.782 184 N HA -0.166 4.575 4.740 0.001 0.000 0.251 184 N C -0.218 175.367 175.510 0.125 0.000 1.101 184 N CA 0.894 53.989 53.050 0.075 0.000 0.764 184 N CB -1.218 37.290 38.487 0.034 0.000 1.122 184 N HN 0.518 nan 8.380 nan 0.000 0.561 185 Q N 1.293 121.158 119.800 0.110 0.000 2.243 185 Q HA 0.314 4.655 4.340 0.001 0.000 0.252 185 Q C 0.181 176.248 176.000 0.111 0.000 0.909 185 Q CA -0.525 55.366 55.803 0.147 0.000 0.922 185 Q CB 0.847 29.622 28.738 0.062 0.000 1.215 185 Q HN 0.271 nan 8.270 nan 0.000 0.427 186 R N 2.640 123.197 120.500 0.095 0.000 2.585 186 R HA 0.291 4.632 4.340 0.001 0.000 0.275 186 R C -0.737 175.431 176.300 -0.220 0.000 1.018 186 R CA 0.414 56.391 56.100 -0.204 0.000 1.072 186 R CB 0.176 30.133 30.300 -0.572 0.000 0.953 186 R HN 0.782 nan 8.270 nan 0.000 0.419 187 A N 3.015 125.629 122.820 -0.344 0.000 2.407 187 A HA 0.106 4.427 4.320 0.001 0.000 0.248 187 A C 1.370 178.597 177.584 -0.594 0.000 1.082 187 A CA 0.194 51.909 52.037 -0.536 0.000 0.785 187 A CB 0.617 19.018 19.000 -0.998 0.000 1.020 187 A HN 1.015 nan 8.150 nan 0.000 0.489 188 S N 1.370 116.826 115.700 -0.405 0.000 2.382 188 S HA -0.222 4.248 4.470 0.001 0.000 0.228 188 S C 1.429 175.923 174.600 -0.176 0.000 1.027 188 S CA 1.882 59.963 58.200 -0.198 0.000 0.991 188 S CB -0.885 62.286 63.200 -0.048 0.000 0.823 188 S HN 1.163 nan 8.310 nan 0.000 0.469 189 F N 2.319 122.267 119.950 -0.003 0.000 2.502 189 F HA 0.391 4.919 4.527 0.001 0.000 0.298 189 F C 1.109 176.899 175.800 -0.018 0.000 1.111 189 F CA -0.194 57.802 58.000 -0.007 0.000 1.445 189 F CB -1.203 37.793 39.000 -0.006 0.000 1.081 189 F HN 0.157 nan 8.300 nan 0.000 0.558 190 S N 1.093 116.615 115.700 -0.297 0.000 2.533 190 S HA 0.203 4.674 4.470 0.001 0.000 0.282 190 S C 0.473 175.037 174.600 -0.060 0.000 1.304 190 S CA -0.531 57.596 58.200 -0.121 0.000 1.063 190 S CB 0.108 63.136 63.200 -0.286 0.000 0.881 190 S HN 0.355 nan 8.310 nan 0.000 0.493 191 S N 2.510 118.194 115.700 -0.025 0.000 2.584 191 S HA 0.458 4.929 4.470 0.001 0.000 0.270 191 S C -0.020 174.473 174.600 -0.178 0.000 1.346 191 S CA -0.371 57.780 58.200 -0.082 0.000 1.018 191 S CB 0.817 63.970 63.200 -0.078 0.000 0.899 191 S HN 0.857 nan 8.310 nan 0.000 0.542 192 V N -1.157 118.591 119.914 -0.277 0.000 3.102 192 V HA 1.100 5.221 4.120 0.001 0.000 0.312 192 V C 0.062 175.685 176.094 -0.785 0.000 1.135 192 V CA -0.187 61.789 62.300 -0.540 0.000 1.022 192 V CB 1.223 32.670 31.823 -0.628 0.000 1.056 192 V HN 1.256 nan 8.190 nan 0.000 0.436 193 G N 1.145 109.196 108.800 -1.247 0.000 2.347 193 G HA2 0.312 4.273 3.960 0.001 0.000 0.321 193 G HA3 0.312 4.273 3.960 0.001 0.000 0.321 193 G C -2.702 171.846 174.900 -0.586 0.000 1.412 193 G CA 0.058 44.509 45.100 -1.081 0.000 0.990 193 G HN 0.637 nan 8.290 nan 0.000 0.637 194 P HA -0.041 nan 4.420 nan 0.000 0.219 194 P C 1.079 178.317 177.300 -0.103 0.000 1.146 194 P CA 1.437 64.485 63.100 -0.087 0.000 0.808 194 P CB 0.169 31.871 31.700 0.004 0.000 0.779 195 E N -0.631 119.482 120.200 -0.145 0.000 2.478 195 E HA -0.008 4.343 4.350 0.001 0.000 0.198 195 E C 0.744 177.268 176.600 -0.127 0.000 1.046 195 E CA -0.043 56.279 56.400 -0.129 0.000 0.870 195 E CB -0.703 28.893 29.700 -0.174 0.000 0.818 195 E HN 0.191 nan 8.360 nan 0.000 0.527 196 L N 1.220 122.348 121.223 -0.158 0.000 2.360 196 L HA 0.070 4.411 4.340 0.001 0.000 0.276 196 L C 0.329 177.160 176.870 -0.065 0.000 1.121 196 L CA 0.534 55.296 54.840 -0.129 0.000 0.845 196 L CB 0.695 42.642 42.059 -0.187 0.000 1.143 196 L HN -0.093 nan 8.230 nan 0.000 0.452 197 D N 3.854 124.234 120.400 -0.033 0.000 2.414 197 D HA 0.104 4.744 4.640 0.001 0.000 0.237 197 D C 0.218 176.530 176.300 0.019 0.000 0.975 197 D CA 1.323 55.321 54.000 -0.003 0.000 0.917 197 D CB 0.519 41.322 40.800 0.005 0.000 1.061 197 D HN 0.431 nan 8.370 nan 0.000 0.480 198 V N -2.287 117.641 119.914 0.024 0.000 3.182 198 V HA 0.622 4.743 4.120 0.001 0.000 0.308 198 V C -1.142 174.979 176.094 0.046 0.000 1.240 198 V CA -1.044 61.282 62.300 0.043 0.000 1.063 198 V CB 2.706 34.557 31.823 0.047 0.000 1.076 198 V HN -0.175 nan 8.190 nan 0.000 0.446 199 M N 1.571 121.209 119.600 0.063 0.000 2.535 199 M HA 0.952 5.433 4.480 0.001 0.000 0.314 199 M C -0.177 176.149 176.300 0.043 0.000 1.153 199 M CA -0.379 54.957 55.300 0.060 0.000 0.924 199 M CB 1.618 34.284 32.600 0.110 0.000 1.710 199 M HN 1.351 nan 8.290 nan 0.000 0.451 200 A N 2.548 125.381 122.820 0.021 0.000 2.593 200 A HA 0.932 5.252 4.320 0.001 0.000 0.290 200 A C -2.888 174.633 177.584 -0.104 0.000 1.126 200 A CA -1.488 50.521 52.037 -0.047 0.000 0.695 200 A CB 1.291 20.280 19.000 -0.018 0.000 1.290 200 A HN 0.514 nan 8.150 nan 0.000 0.414 201 P HA 0.283 nan 4.420 nan 0.000 0.267 201 P C 0.607 177.861 177.300 -0.075 0.000 1.205 201 P CA 0.847 63.820 63.100 -0.210 0.000 0.765 201 P CB 0.788 32.192 31.700 -0.494 0.000 0.828 202 G N 1.804 110.675 108.800 0.119 0.000 3.815 202 G HA2 0.243 4.203 3.960 0.001 0.000 0.265 202 G HA3 0.243 4.203 3.960 0.001 0.000 0.265 202 G C -0.564 174.531 174.900 0.325 0.000 1.026 202 G CA 0.100 45.341 45.100 0.235 0.000 0.868 202 G HN 0.405 nan 8.290 nan 0.000 0.476 203 V N 0.850 120.953 119.914 0.315 0.000 2.444 203 V HA 0.596 4.716 4.120 0.001 0.000 0.294 203 V C 0.744 177.045 176.094 0.345 0.000 1.022 203 V CA -0.197 62.298 62.300 0.325 0.000 0.850 203 V CB 1.304 33.282 31.823 0.260 0.000 0.992 203 V HN 0.397 nan 8.190 nan 0.000 0.426 204 S N 4.853 120.723 115.700 0.283 0.000 3.711 204 S HA -0.130 4.340 4.470 0.001 0.000 0.374 204 S C -0.199 174.596 174.600 0.326 0.000 0.969 204 S CA -0.006 58.361 58.200 0.279 0.000 1.198 204 S CB -0.918 62.427 63.200 0.242 0.000 0.903 204 S HN 0.472 nan 8.310 nan 0.000 0.493 205 I N 3.190 123.931 120.570 0.284 0.000 2.325 205 I HA 0.294 4.465 4.170 0.001 0.000 0.291 205 I C 0.910 177.184 176.117 0.261 0.000 1.019 205 I CA -0.195 61.246 61.300 0.234 0.000 1.302 205 I CB 1.252 39.413 38.000 0.268 0.000 1.401 205 I HN 0.428 nan 8.210 nan 0.000 0.485 206 Q N 4.093 123.987 119.800 0.157 0.000 2.304 206 Q HA 0.382 4.722 4.340 0.001 0.000 0.260 206 Q C -0.056 175.896 176.000 -0.080 0.000 0.965 206 Q CA 0.150 56.016 55.803 0.106 0.000 0.898 206 Q CB 2.130 30.917 28.738 0.081 0.000 1.196 206 Q HN 0.713 nan 8.270 nan 0.000 0.402 207 S N 0.478 116.023 115.700 -0.259 0.000 2.790 207 S HA 0.487 4.957 4.470 0.001 0.000 0.292 207 S C -1.034 173.355 174.600 -0.351 0.000 1.197 207 S CA -0.530 57.349 58.200 -0.534 0.000 0.851 207 S CB 1.074 63.537 63.200 -1.228 0.000 1.217 207 S HN 0.623 nan 8.310 nan 0.000 0.526 208 T N 1.250 115.549 114.554 -0.425 0.000 2.913 208 T HA 0.673 5.024 4.350 0.001 0.000 0.297 208 T C -0.296 174.167 174.700 -0.395 0.000 1.029 208 T CA -0.437 61.339 62.100 -0.540 0.000 1.104 208 T CB 0.145 68.503 68.868 -0.850 0.000 0.964 208 T HN 0.476 nan 8.240 nan 0.000 0.532 209 L N 2.181 123.238 121.223 -0.277 0.000 2.434 209 L HA 0.481 4.821 4.340 0.001 0.000 0.260 209 L C -2.617 174.258 176.870 0.009 0.000 0.983 209 L CA -2.942 51.834 54.840 -0.107 0.000 0.820 209 L CB 2.889 44.897 42.059 -0.084 0.000 1.361 209 L HN 0.427 nan 8.230 nan 0.000 0.410 210 P HA 0.115 nan 4.420 nan 0.000 0.267 210 P C 0.337 177.631 177.300 -0.009 0.000 1.200 210 P CA 0.532 63.659 63.100 0.045 0.000 0.772 210 P CB 0.556 32.278 31.700 0.037 0.000 0.855 211 G N 2.588 111.356 108.800 -0.054 0.000 2.248 211 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 211 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 211 G C 0.497 175.281 174.900 -0.193 0.000 1.085 211 G CA 0.076 45.116 45.100 -0.101 0.000 0.845 211 G HN 0.705 nan 8.290 nan 0.000 0.494 212 N N -1.447 117.000 118.700 -0.421 0.000 2.725 212 N HA -0.184 4.556 4.740 0.001 0.000 0.249 212 N C 0.537 175.829 175.510 -0.363 0.000 1.103 212 N CA 2.127 54.815 53.050 -0.604 0.000 0.707 212 N CB -0.741 37.542 38.487 -0.339 0.000 1.043 212 N HN 0.965 nan 8.380 nan 0.000 0.553 213 K N -0.366 119.870 120.400 -0.274 0.000 2.168 213 K HA 0.519 4.839 4.320 0.001 0.000 0.239 213 K C -0.486 175.834 176.600 -0.467 0.000 0.999 213 K CA -0.473 55.703 56.287 -0.186 0.000 0.900 213 K CB 0.897 33.363 32.500 -0.057 0.000 1.111 213 K HN 0.108 nan 8.250 nan 0.000 0.452 214 Y N -1.317 119.021 120.300 0.063 0.000 2.576 214 Y HA 0.638 5.189 4.550 0.002 0.000 0.346 214 Y C 0.232 176.140 175.900 0.014 0.000 1.018 214 Y CA -0.956 57.155 58.100 0.018 0.000 1.050 214 Y CB 2.872 41.338 38.460 0.010 0.000 1.280 214 Y HN 0.733 nan 8.280 nan 0.000 0.474 215 G N -0.054 108.838 108.800 0.153 0.000 2.596 215 G HA2 0.569 4.529 3.960 0.001 0.000 0.296 215 G HA3 0.569 4.529 3.960 0.001 0.000 0.296 215 G C -2.090 172.897 174.900 0.144 0.000 1.513 215 G CA -0.527 44.635 45.100 0.104 0.000 0.851 215 G HN 0.762 nan 8.290 nan 0.000 0.548 216 A N 0.823 123.753 122.820 0.184 0.000 2.301 216 A HA 0.868 5.189 4.320 0.001 0.000 0.312 216 A C -1.313 176.459 177.584 0.314 0.000 1.182 216 A CA -0.496 51.688 52.037 0.244 0.000 0.826 216 A CB 0.890 20.015 19.000 0.209 0.000 1.134 216 A HN 0.712 nan 8.150 nan 0.000 0.501 217 Y N 0.793 121.092 120.300 -0.001 0.000 2.576 217 Y HA 0.439 4.989 4.550 0.001 0.000 0.346 217 Y C -0.072 175.807 175.900 -0.035 0.000 1.018 217 Y CA -2.011 55.996 58.100 -0.154 0.000 1.050 217 Y CB 2.170 40.312 38.460 -0.530 0.000 1.280 217 Y HN 0.722 nan 8.280 nan 0.000 0.474 218 N N 0.410 119.145 118.700 0.059 0.000 2.335 218 N HA 0.739 5.479 4.740 0.001 0.000 0.304 218 N C -0.443 174.974 175.510 -0.154 0.000 1.135 218 N CA -0.456 52.611 53.050 0.029 0.000 0.817 218 N CB 2.482 40.971 38.487 0.004 0.000 1.294 218 N HN 0.820 nan 8.380 nan 0.000 0.497 219 G N -0.916 107.830 108.800 -0.090 0.000 2.321 219 G HA2 -0.067 3.894 3.960 0.001 0.000 0.339 219 G HA3 -0.067 3.894 3.960 0.001 0.000 0.339 219 G C 0.491 175.493 174.900 0.169 0.000 1.518 219 G CA -0.108 44.867 45.100 -0.210 0.000 0.994 219 G HN 0.480 nan 8.290 nan 0.000 0.668 220 T N -1.555 113.140 114.554 0.235 0.000 2.946 220 T HA -0.061 4.290 4.350 0.001 0.000 0.271 220 T C 2.350 177.139 174.700 0.149 0.000 1.104 220 T CA 2.345 64.567 62.100 0.203 0.000 1.114 220 T CB -0.131 68.836 68.868 0.165 0.000 0.867 220 T HN 0.630 nan 8.240 nan 0.000 0.513 221 S N 1.091 116.875 115.700 0.140 0.000 2.400 221 S HA -0.016 4.454 4.470 0.001 0.000 0.232 221 S C 1.749 176.427 174.600 0.130 0.000 1.025 221 S CA 1.444 59.746 58.200 0.170 0.000 0.993 221 S CB -0.388 63.001 63.200 0.316 0.000 0.808 221 S HN 0.422 nan 8.310 nan 0.000 0.478 222 M N 0.266 119.960 119.600 0.157 0.000 2.435 222 M HA 0.292 4.773 4.480 0.001 0.000 0.265 222 M C 2.015 178.484 176.300 0.281 0.000 1.104 222 M CA 0.568 55.988 55.300 0.199 0.000 1.140 222 M CB -0.537 32.204 32.600 0.234 0.000 1.372 222 M HN 0.270 nan 8.290 nan 0.000 0.456 223 A N -1.083 121.882 122.820 0.242 0.000 1.874 223 A HA -0.092 4.229 4.320 0.001 0.000 0.214 223 A C 2.303 180.025 177.584 0.230 0.000 1.189 223 A CA 1.774 53.953 52.037 0.237 0.000 0.615 223 A CB -1.144 17.940 19.000 0.140 0.000 0.830 223 A HN 0.399 nan 8.150 nan 0.000 0.443 224 S N 0.277 116.072 115.700 0.158 0.000 2.378 224 S HA -0.143 4.328 4.470 0.001 0.000 0.229 224 S C -0.078 174.588 174.600 0.109 0.000 1.052 224 S CA 2.049 60.321 58.200 0.120 0.000 1.084 224 S CB -0.930 62.329 63.200 0.099 0.000 0.950 224 S HN 0.476 nan 8.310 nan 0.000 0.440 225 P HA -0.077 nan 4.420 nan 0.000 0.220 225 P C 0.609 177.894 177.300 -0.025 0.000 1.148 225 P CA 1.444 64.547 63.100 0.005 0.000 0.803 225 P CB -0.380 31.283 31.700 -0.061 0.000 0.782 226 H N -0.436 118.649 119.070 0.024 0.000 2.353 226 H HA -0.096 4.460 4.556 0.001 0.000 0.298 226 H C 1.940 177.286 175.328 0.031 0.000 1.103 226 H CA 1.588 57.647 56.048 0.019 0.000 1.293 226 H CB -0.939 28.829 29.762 0.010 0.000 1.372 226 H HN -0.058 nan 8.280 nan 0.000 0.501 227 V N 0.152 120.163 119.914 0.161 0.000 2.488 227 V HA -0.117 4.003 4.120 0.001 0.000 0.246 227 V C 2.481 178.627 176.094 0.087 0.000 1.046 227 V CA 1.271 63.637 62.300 0.111 0.000 1.053 227 V CB -0.752 31.130 31.823 0.097 0.000 0.679 227 V HN 0.558 nan 8.190 nan 0.000 0.458 228 A N 0.812 123.678 122.820 0.076 0.000 1.930 228 A HA -0.027 4.294 4.320 0.001 0.000 0.217 228 A C 2.380 180.000 177.584 0.060 0.000 1.175 228 A CA 1.801 53.878 52.037 0.066 0.000 0.627 228 A CB -1.048 17.988 19.000 0.060 0.000 0.815 228 A HN 0.502 nan 8.150 nan 0.000 0.443 229 G N -0.548 108.281 108.800 0.048 0.000 2.402 229 G HA2 0.066 4.027 3.960 0.001 0.000 0.216 229 G HA3 0.066 4.027 3.960 0.001 0.000 0.216 229 G C 1.733 176.671 174.900 0.063 0.000 1.162 229 G CA 1.284 46.411 45.100 0.044 0.000 0.777 229 G HN 0.738 nan 8.290 nan 0.000 0.539 230 A N 1.419 124.282 122.820 0.072 0.000 1.883 230 A HA 0.198 4.519 4.320 0.001 0.000 0.217 230 A C 2.848 180.473 177.584 0.069 0.000 1.186 230 A CA 2.383 54.464 52.037 0.072 0.000 0.624 230 A CB -0.954 18.094 19.000 0.079 0.000 0.822 230 A HN 0.842 nan 8.150 nan 0.000 0.444 231 A N -0.088 122.777 122.820 0.075 0.000 1.892 231 A HA 0.020 4.341 4.320 0.001 0.000 0.218 231 A C 2.526 180.148 177.584 0.063 0.000 1.188 231 A CA 2.601 54.685 52.037 0.079 0.000 0.631 231 A CB -1.123 17.925 19.000 0.081 0.000 0.822 231 A HN 1.181 nan 8.150 nan 0.000 0.447 232 A N -0.457 122.398 122.820 0.058 0.000 1.902 232 A HA -0.012 4.309 4.320 0.001 0.000 0.217 232 A C 2.177 179.782 177.584 0.034 0.000 1.181 232 A CA 1.452 53.519 52.037 0.050 0.000 0.623 232 A CB -0.596 18.439 19.000 0.058 0.000 0.818 232 A HN 0.493 nan 8.150 nan 0.000 0.443 233 L N -0.602 120.647 121.223 0.043 0.000 2.012 233 L HA -0.214 4.127 4.340 0.001 0.000 0.210 233 L C 2.500 179.332 176.870 -0.064 0.000 1.073 233 L CA 1.489 56.345 54.840 0.027 0.000 0.748 233 L CB -0.619 41.473 42.059 0.054 0.000 0.891 233 L HN 0.369 nan 8.230 nan 0.000 0.431 234 I N -0.285 120.259 120.570 -0.043 0.000 2.208 234 I HA -0.316 3.855 4.170 0.001 0.000 0.245 234 I C 2.362 178.370 176.117 -0.181 0.000 1.097 234 I CA 1.399 62.644 61.300 -0.092 0.000 1.363 234 I CB -0.176 37.857 38.000 0.056 0.000 1.051 234 I HN 0.234 nan 8.210 nan 0.000 0.413 235 L N 0.108 121.283 121.223 -0.080 0.000 2.291 235 L HA -0.123 4.217 4.340 0.001 0.000 0.214 235 L C 2.663 179.456 176.870 -0.129 0.000 1.120 235 L CA 1.171 55.965 54.840 -0.077 0.000 0.799 235 L CB -0.420 41.642 42.059 0.006 0.000 0.925 235 L HN 0.337 nan 8.230 nan 0.000 0.446 236 S N -0.609 115.014 115.700 -0.128 0.000 2.436 236 S HA -0.172 4.298 4.470 0.001 0.000 0.228 236 S C 1.978 176.423 174.600 -0.258 0.000 1.014 236 S CA 0.710 58.855 58.200 -0.092 0.000 0.950 236 S CB -0.043 63.175 63.200 0.030 0.000 0.784 236 S HN 0.384 nan 8.310 nan 0.000 0.504 237 K N 0.379 120.397 120.400 -0.636 0.000 2.166 237 K HA 0.034 4.355 4.320 0.001 0.000 0.201 237 K C 0.100 176.042 176.600 -1.097 0.000 1.052 237 K CA 0.596 56.143 56.287 -1.234 0.000 0.969 237 K CB 0.085 31.597 32.500 -1.646 0.000 0.761 237 K HN 0.480 nan 8.250 nan 0.000 0.459 238 H N 0.801 119.468 119.070 -0.671 0.000 2.340 238 H HA 0.181 4.737 4.556 0.001 0.000 0.233 238 H C -2.187 172.877 175.328 -0.440 0.000 1.435 238 H CA -1.830 53.749 56.048 -0.780 0.000 1.389 238 H CB 1.420 30.055 29.762 -1.879 0.000 1.491 238 H HN 0.217 nan 8.280 nan 0.000 0.518 239 P HA -0.130 nan 4.420 nan 0.000 0.226 239 P C 1.158 178.476 177.300 0.030 0.000 1.153 239 P CA 0.818 63.891 63.100 -0.045 0.000 0.777 239 P CB 0.385 32.065 31.700 -0.034 0.000 0.794 240 N N -1.594 117.140 118.700 0.058 0.000 2.446 240 N HA -0.102 4.638 4.740 0.001 0.000 0.179 240 N C 0.317 175.995 175.510 0.280 0.000 1.054 240 N CA 0.293 53.431 53.050 0.146 0.000 0.905 240 N CB -0.835 37.744 38.487 0.155 0.000 0.973 240 N HN 0.049 nan 8.380 nan 0.000 0.448 241 W N 3.050 124.371 121.300 0.034 0.000 2.181 241 W HA 0.217 4.877 4.660 0.000 0.000 0.335 241 W C 1.154 177.677 176.519 0.007 0.000 1.310 241 W CA -0.963 56.386 57.345 0.007 0.000 1.226 241 W CB -0.217 29.240 29.460 -0.004 0.000 1.155 241 W HN -0.078 nan 8.180 nan 0.000 0.565 242 T N -0.228 114.439 114.554 0.188 0.000 2.816 242 T HA 0.048 4.398 4.350 0.001 0.000 0.282 242 T C 1.368 176.129 174.700 0.103 0.000 0.993 242 T CA -0.270 61.890 62.100 0.100 0.000 0.994 242 T CB 0.743 69.629 68.868 0.031 0.000 1.025 242 T HN 0.440 nan 8.240 nan 0.000 0.529 243 N N 1.057 119.799 118.700 0.071 0.000 2.137 243 N HA -0.175 4.565 4.740 0.001 0.000 0.190 243 N C 1.495 177.028 175.510 0.038 0.000 1.017 243 N CA 2.134 55.221 53.050 0.062 0.000 0.859 243 N CB -1.814 36.702 38.487 0.048 0.000 1.002 243 N HN 0.707 nan 8.380 nan 0.000 0.428 244 T N 1.056 115.616 114.554 0.010 0.000 2.684 244 T HA -0.175 4.175 4.350 0.001 0.000 0.267 244 T C 1.939 176.607 174.700 -0.053 0.000 1.036 244 T CA 1.752 63.839 62.100 -0.021 0.000 1.148 244 T CB -0.313 68.533 68.868 -0.037 0.000 0.863 244 T HN 0.399 nan 8.240 nan 0.000 0.436 245 Q N 0.100 119.848 119.800 -0.086 0.000 2.123 245 Q HA -0.015 4.326 4.340 0.001 0.000 0.199 245 Q C 2.629 178.571 176.000 -0.097 0.000 0.966 245 Q CA 0.887 56.556 55.803 -0.223 0.000 0.845 245 Q CB -0.310 28.147 28.738 -0.468 0.000 0.907 245 Q HN 0.340 nan 8.270 nan 0.000 0.439 246 V N 0.963 120.945 119.914 0.113 0.000 2.261 246 V HA -0.307 3.814 4.120 0.001 0.000 0.246 246 V C 2.330 178.489 176.094 0.109 0.000 1.047 246 V CA 2.134 64.561 62.300 0.212 0.000 1.015 246 V CB -0.631 31.315 31.823 0.205 0.000 0.642 246 V HN 0.335 nan 8.190 nan 0.000 0.446 247 R N 0.702 121.240 120.500 0.063 0.000 2.096 247 R HA -0.221 4.120 4.340 0.001 0.000 0.240 247 R C 2.596 178.908 176.300 0.020 0.000 1.139 247 R CA 2.228 58.354 56.100 0.043 0.000 0.952 247 R CB -0.433 29.885 30.300 0.030 0.000 0.854 247 R HN 0.676 nan 8.270 nan 0.000 0.436 248 S N -0.282 115.408 115.700 -0.016 0.000 2.402 248 S HA -0.135 4.336 4.470 0.001 0.000 0.229 248 S C 2.074 176.653 174.600 -0.035 0.000 1.021 248 S CA 1.288 59.465 58.200 -0.039 0.000 0.974 248 S CB -0.283 62.871 63.200 -0.076 0.000 0.800 248 S HN 0.538 nan 8.310 nan 0.000 0.484 249 S N 2.163 117.845 115.700 -0.030 0.000 2.383 249 S HA 0.044 4.514 4.470 0.001 0.000 0.227 249 S C 1.906 176.543 174.600 0.062 0.000 1.026 249 S CA 0.979 59.190 58.200 0.018 0.000 0.981 249 S CB -0.898 62.365 63.200 0.106 0.000 0.818 249 S HN 0.529 nan 8.310 nan 0.000 0.472 250 L N 1.194 122.460 121.223 0.071 0.000 2.027 250 L HA -0.016 4.325 4.340 0.001 0.000 0.206 250 L C 2.964 179.861 176.870 0.045 0.000 1.074 250 L CA 1.673 56.552 54.840 0.066 0.000 0.745 250 L CB -0.528 41.574 42.059 0.071 0.000 0.898 250 L HN 0.373 nan 8.230 nan 0.000 0.433 251 E N -0.212 120.007 120.200 0.033 0.000 2.204 251 E HA -0.144 4.206 4.350 0.001 0.000 0.194 251 E C 1.359 177.970 176.600 0.019 0.000 0.989 251 E CA 0.642 57.057 56.400 0.025 0.000 0.824 251 E CB -0.005 29.706 29.700 0.018 0.000 0.756 251 E HN 0.448 nan 8.360 nan 0.000 0.477 252 N N 0.106 118.814 118.700 0.013 0.000 2.353 252 N HA -0.029 4.711 4.740 0.001 0.000 0.185 252 N C 0.941 176.460 175.510 0.014 0.000 1.098 252 N CA 0.837 53.890 53.050 0.006 0.000 0.872 252 N CB 0.798 39.279 38.487 -0.010 0.000 0.970 252 N HN 0.152 nan 8.380 nan 0.000 0.467 253 T N -2.750 111.819 114.554 0.026 0.000 3.200 253 T HA 0.106 4.457 4.350 0.001 0.000 0.284 253 T C 0.716 175.434 174.700 0.030 0.000 1.009 253 T CA -0.505 61.613 62.100 0.030 0.000 0.907 253 T CB -0.338 68.555 68.868 0.043 0.000 1.120 253 T HN 0.020 nan 8.240 nan 0.000 0.534 254 T N 0.654 115.225 114.554 0.029 0.000 2.802 254 T HA 0.291 4.642 4.350 0.001 0.000 0.305 254 T C 0.177 174.889 174.700 0.021 0.000 1.053 254 T CA -0.293 61.825 62.100 0.030 0.000 1.058 254 T CB 0.414 69.302 68.868 0.033 0.000 0.988 254 T HN 0.130 nan 8.240 nan 0.000 0.539 255 T N 2.657 117.222 114.554 0.018 0.000 2.729 255 T HA 0.251 4.601 4.350 0.001 0.000 0.296 255 T C 0.384 175.080 174.700 -0.006 0.000 0.928 255 T CA -0.495 61.608 62.100 0.004 0.000 1.045 255 T CB 0.139 69.009 68.868 0.003 0.000 0.902 255 T HN 0.465 nan 8.240 nan 0.000 0.500 256 K N 3.489 123.879 120.400 -0.016 0.000 2.401 256 K HA 0.393 4.714 4.320 0.001 0.000 0.278 256 K C 0.079 176.628 176.600 -0.084 0.000 1.018 256 K CA -0.083 56.185 56.287 -0.031 0.000 0.981 256 K CB 0.568 33.054 32.500 -0.024 0.000 0.933 256 K HN 0.467 nan 8.250 nan 0.000 0.477 257 L N 0.584 121.722 121.223 -0.143 0.000 2.867 257 L HA 0.459 4.800 4.340 0.001 0.000 0.235 257 L C 1.309 177.937 176.870 -0.404 0.000 2.007 257 L CA -0.999 53.629 54.840 -0.353 0.000 2.313 257 L CB -0.204 41.531 42.059 -0.540 0.000 2.475 257 L HN 0.745 nan 8.230 nan 0.000 0.585 258 G N -0.758 107.551 108.800 -0.818 0.000 2.466 258 G HA2 0.233 4.194 3.960 0.001 0.000 0.279 258 G HA3 0.233 4.194 3.960 0.001 0.000 0.279 258 G C -0.275 174.670 174.900 0.075 0.000 1.410 258 G CA 0.241 45.163 45.100 -0.297 0.000 1.065 258 G HN 0.684 nan 8.290 nan 0.000 0.547 259 D N -1.192 119.350 120.400 0.238 0.000 2.586 259 D HA 0.285 4.926 4.640 0.001 0.000 0.234 259 D C 1.877 178.397 176.300 0.367 0.000 1.132 259 D CA 0.850 55.035 54.000 0.309 0.000 0.860 259 D CB 0.230 41.285 40.800 0.425 0.000 1.159 259 D HN 0.928 nan 8.370 nan 0.000 0.490 260 S N 1.077 116.919 115.700 0.237 0.000 2.420 260 S HA -0.221 4.250 4.470 0.001 0.000 0.237 260 S C 1.868 176.560 174.600 0.153 0.000 1.023 260 S CA 1.596 59.905 58.200 0.182 0.000 0.991 260 S CB -0.500 62.770 63.200 0.117 0.000 0.792 260 S HN 0.777 nan 8.310 nan 0.000 0.488 261 F N 1.142 121.085 119.950 -0.011 0.000 2.216 261 F HA -0.006 4.521 4.527 0.001 0.000 0.300 261 F C 1.677 177.271 175.800 -0.344 0.000 1.085 261 F CA 1.237 59.112 58.000 -0.209 0.000 1.326 261 F CB -0.118 38.704 39.000 -0.298 0.000 1.027 261 F HN 0.196 nan 8.300 nan 0.000 0.497 262 Y N -3.022 117.372 120.300 0.156 0.000 2.503 262 Y HA 0.073 4.624 4.550 0.001 0.000 0.277 262 Y C 0.876 176.617 175.900 -0.264 0.000 1.102 262 Y CA 0.597 58.662 58.100 -0.058 0.000 1.261 262 Y CB -0.204 38.257 38.460 0.001 0.000 1.096 262 Y HN -0.010 nan 8.280 nan 0.000 0.546 263 Y N -0.636 119.741 120.300 0.128 0.000 2.588 263 Y HA 0.410 4.962 4.550 0.002 0.000 0.247 263 Y C 1.576 177.492 175.900 0.026 0.000 1.157 263 Y CA -0.282 57.857 58.100 0.066 0.000 1.215 263 Y CB 0.418 38.923 38.460 0.075 0.000 1.245 263 Y HN 0.110 nan 8.280 nan 0.000 0.534 264 G N 1.442 110.309 108.800 0.112 0.000 2.582 264 G HA2 -0.383 3.578 3.960 0.001 0.000 0.300 264 G HA3 -0.383 3.578 3.960 0.001 0.000 0.300 264 G C 1.111 176.068 174.900 0.094 0.000 1.300 264 G CA 0.595 45.734 45.100 0.066 0.000 0.959 264 G HN 0.335 nan 8.290 nan 0.000 0.548 265 K N 1.925 122.364 120.400 0.066 0.000 2.439 265 K HA 0.315 4.636 4.320 0.001 0.000 0.197 265 K C 1.378 178.016 176.600 0.063 0.000 1.041 265 K CA 1.184 57.506 56.287 0.058 0.000 0.970 265 K CB -0.150 32.373 32.500 0.039 0.000 0.773 265 K HN 1.914 nan 8.250 nan 0.000 0.479 266 G N 1.349 110.203 108.800 0.091 0.000 2.318 266 G HA2 -0.115 3.846 3.960 0.001 0.000 0.367 266 G HA3 -0.115 3.846 3.960 0.001 0.000 0.367 266 G C -1.786 173.164 174.900 0.083 0.000 1.260 266 G CA -0.725 44.427 45.100 0.087 0.000 1.055 266 G HN 0.107 nan 8.290 nan 0.000 0.484 267 L N 1.310 122.571 121.223 0.064 0.000 2.326 267 L HA 0.763 5.104 4.340 0.001 0.000 0.278 267 L C 0.999 177.895 176.870 0.043 0.000 1.092 267 L CA -0.682 54.192 54.840 0.056 0.000 0.810 267 L CB 0.762 42.850 42.059 0.048 0.000 1.153 267 L HN 0.939 nan 8.230 nan 0.000 0.439 268 I N 1.824 122.420 120.570 0.043 0.000 2.836 268 I HA 0.325 4.495 4.170 0.001 0.000 0.285 268 I C -0.155 175.985 176.117 0.039 0.000 1.174 268 I CA 0.102 61.428 61.300 0.045 0.000 1.405 268 I CB 0.388 38.420 38.000 0.054 0.000 1.385 268 I HN 0.752 nan 8.210 nan 0.000 0.594 269 N N 4.483 123.208 118.700 0.041 0.000 2.609 269 N HA 0.146 4.886 4.740 0.001 0.000 0.268 269 N C -0.149 175.387 175.510 0.043 0.000 1.106 269 N CA -0.560 52.512 53.050 0.037 0.000 0.823 269 N CB 1.872 40.379 38.487 0.033 0.000 1.263 269 N HN 0.687 nan 8.380 nan 0.000 0.533 270 V N 3.543 123.480 119.914 0.039 0.000 2.871 270 V HA -0.064 4.057 4.120 0.001 0.000 0.256 270 V C 2.078 178.195 176.094 0.038 0.000 1.082 270 V CA 1.869 64.195 62.300 0.043 0.000 1.105 270 V CB -0.195 31.650 31.823 0.036 0.000 0.713 270 V HN 0.751 nan 8.190 nan 0.000 0.473 271 Q N -0.048 119.768 119.800 0.027 0.000 2.050 271 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 271 Q C 2.227 178.255 176.000 0.048 0.000 0.980 271 Q CA 2.121 57.942 55.803 0.029 0.000 0.840 271 Q CB -0.331 28.419 28.738 0.019 0.000 0.898 271 Q HN 0.702 nan 8.270 nan 0.000 0.424 272 A N 0.790 123.639 122.820 0.048 0.000 1.902 272 A HA -0.094 4.227 4.320 0.001 0.000 0.217 272 A C 2.295 179.928 177.584 0.082 0.000 1.181 272 A CA 1.661 53.733 52.037 0.058 0.000 0.623 272 A CB -0.987 18.040 19.000 0.045 0.000 0.818 272 A HN 0.562 nan 8.150 nan 0.000 0.443 273 A N -0.099 122.774 122.820 0.088 0.000 1.908 273 A HA 0.124 4.445 4.320 0.001 0.000 0.218 273 A C 2.427 180.131 177.584 0.201 0.000 1.181 273 A CA 2.109 54.224 52.037 0.130 0.000 0.627 273 A CB -0.942 18.131 19.000 0.123 0.000 0.818 273 A HN 1.123 nan 8.150 nan 0.000 0.445 274 A N -0.826 122.081 122.820 0.146 0.000 2.119 274 A HA -0.077 4.243 4.320 0.001 0.000 0.217 274 A C 1.940 179.645 177.584 0.203 0.000 1.153 274 A CA 1.215 53.332 52.037 0.133 0.000 0.692 274 A CB -0.303 18.693 19.000 -0.007 0.000 0.799 274 A HN 0.618 nan 8.150 nan 0.000 0.458 275 Q N -0.639 119.260 119.800 0.166 0.000 2.432 275 Q HA 0.030 4.371 4.340 0.001 0.000 0.205 275 Q C 1.133 177.240 176.000 0.177 0.000 0.945 275 Q CA 0.706 56.605 55.803 0.159 0.000 0.924 275 Q CB -1.210 27.589 28.738 0.102 0.000 1.016 275 Q HN 0.913 nan 8.270 nan 0.000 0.503 276 H N 0.000 119.194 119.070 0.207 0.000 2.539 276 H HA 0.000 4.557 4.556 0.001 0.000 0.296 276 H CA 0.000 56.134 56.048 0.143 0.000 1.023 276 H CB 0.000 29.815 29.762 0.088 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496