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 2cvz_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKVAFIGLGA XGYPXAGHLA RRFPTLVWNR TFEKALRHQE EFGSEAVPLE DATA SEQUENCE RVAEARVIFT CLPTTREVYE VAEALYPYLR EGTYWVDATS GEPEASRRLA DATA SEQUENCE ERLREKGVTY LDAPVSGGTS GAEAGTLTVX LGGPEEAVER VRPFLAYAKK DATA SEQUENCE VVHVGPVGAG HAVKAINNAL LAVNLWAAGE GLLALVKQGV SAEKALEVIN DATA SEQUENCE ASSGRSNATE NLIPQRVLTR AFPKTFALGL LVKDLGIAXG VLDGEKAPSP DATA SEQUENCE LLRLAREVYE XAKRELGPDA DHVEALRLLE RWGGVEIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.704 176.600 0.173 0.000 1.382 2 E CA 0.000 56.524 56.400 0.207 0.000 0.976 2 E CB 0.000 29.821 29.700 0.201 0.000 0.812 3 K N 1.786 122.241 120.400 0.092 0.000 2.276 3 K HA 0.412 4.733 4.320 0.002 0.000 0.283 3 K C -0.452 176.144 176.600 -0.006 0.000 1.044 3 K CA -0.356 55.973 56.287 0.070 0.000 0.944 3 K CB 0.813 33.344 32.500 0.052 0.000 1.012 3 K HN 0.384 nan 8.250 nan 0.000 0.472 4 V N -0.055 119.883 119.914 0.039 0.000 3.074 4 V HA 0.951 5.072 4.120 0.002 0.000 0.314 4 V C -1.023 175.129 176.094 0.095 0.000 1.117 4 V CA -0.904 61.414 62.300 0.031 0.000 1.014 4 V CB 1.531 33.415 31.823 0.102 0.000 1.057 4 V HN 0.893 nan 8.190 nan 0.000 0.438 5 A N 1.952 124.843 122.820 0.118 0.000 2.475 5 A HA 0.898 5.219 4.320 0.002 0.000 0.301 5 A C -1.571 176.122 177.584 0.182 0.000 1.059 5 A CA -0.479 51.624 52.037 0.110 0.000 0.710 5 A CB 1.772 20.778 19.000 0.010 0.000 1.288 5 A HN 1.271 nan 8.150 nan 0.000 0.408 6 F N 1.482 121.447 119.950 0.025 0.000 2.529 6 F HA 0.724 5.252 4.527 0.002 0.000 0.320 6 F C -0.738 175.093 175.800 0.051 0.000 1.118 6 F CA -0.582 57.429 58.000 0.018 0.000 0.915 6 F CB 1.525 40.458 39.000 -0.111 0.000 1.161 6 F HN 0.452 nan 8.300 nan 0.000 0.445 7 I N 4.552 125.146 120.570 0.039 0.000 2.406 7 I HA 0.581 4.752 4.170 0.002 0.000 0.290 7 I C -0.064 176.231 176.117 0.296 0.000 0.999 7 I CA -0.697 60.765 61.300 0.270 0.000 1.124 7 I CB 1.735 39.840 38.000 0.175 0.000 1.289 7 I HN 0.817 nan 8.210 nan 0.000 0.441 8 G N 6.433 115.454 108.800 0.368 0.000 2.980 8 G HA2 -0.143 3.818 3.960 0.002 0.000 0.255 8 G HA3 -0.143 3.818 3.960 0.002 0.000 0.255 8 G C -0.559 174.522 174.900 0.301 0.000 1.020 8 G CA -0.862 44.415 45.100 0.295 0.000 1.230 8 G HN 0.551 nan 8.290 nan 0.000 0.580 9 L N 2.145 123.452 121.223 0.140 0.000 2.536 9 L HA 0.458 4.800 4.340 0.002 0.000 0.242 9 L C 1.553 178.505 176.870 0.137 0.000 1.280 9 L CA 0.161 55.050 54.840 0.081 0.000 1.221 9 L CB -0.239 41.830 42.059 0.017 0.000 1.449 9 L HN 0.552 nan 8.230 nan 0.000 0.405 10 G N 0.077 108.956 108.800 0.131 0.000 2.574 10 G HA2 0.619 4.580 3.960 0.002 0.000 0.248 10 G HA3 0.619 4.580 3.960 0.002 0.000 0.248 10 G C 0.291 175.249 174.900 0.097 0.000 1.422 10 G CA -0.001 45.161 45.100 0.103 0.000 1.051 10 G HN 0.470 nan 8.290 nan 0.000 0.560 14 Y N 2.954 123.120 120.300 -0.223 0.000 2.070 14 Y HA 0.107 4.658 4.550 0.002 0.000 0.280 14 Y C -0.823 174.977 175.900 -0.167 0.000 1.148 14 Y CA 2.422 60.442 58.100 -0.134 0.000 1.125 14 Y CB -0.622 37.852 38.460 0.025 0.000 0.975 14 Y HN 0.206 nan 8.280 nan 0.000 0.492 18 G N -0.499 107.826 108.800 -0.792 0.000 2.422 18 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 18 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 18 G C 1.306 175.687 174.900 -0.864 0.000 1.146 18 G CA 1.489 45.606 45.100 -1.639 0.000 0.769 18 G HN 0.592 nan 8.290 nan 0.000 0.547 19 H N 0.303 119.140 119.070 -0.388 0.000 2.389 19 H HA 0.085 4.642 4.556 0.002 0.000 0.299 19 H C 2.725 177.979 175.328 -0.124 0.000 1.081 19 H CA 0.851 56.794 56.048 -0.176 0.000 1.345 19 H CB -0.160 29.567 29.762 -0.059 0.000 1.393 19 H HN 0.266 nan 8.280 nan 0.000 0.520 20 L N 0.201 121.433 121.223 0.015 0.000 2.017 20 L HA -0.126 4.215 4.340 0.002 0.000 0.208 20 L C 2.882 179.803 176.870 0.085 0.000 1.073 20 L CA 0.980 55.889 54.840 0.115 0.000 0.745 20 L CB -0.552 41.543 42.059 0.060 0.000 0.894 20 L HN 0.191 nan 8.230 nan 0.000 0.432 21 A N -0.024 122.787 122.820 -0.016 0.000 2.019 21 A HA -0.187 4.134 4.320 0.002 0.000 0.219 21 A C 2.265 179.848 177.584 -0.002 0.000 1.164 21 A CA 1.394 53.444 52.037 0.021 0.000 0.644 21 A CB -0.450 18.566 19.000 0.027 0.000 0.805 21 A HN 0.353 nan 8.150 nan 0.000 0.449 22 R N -2.063 118.403 120.500 -0.056 0.000 2.310 22 R HA 0.134 4.475 4.340 0.002 0.000 0.202 22 R C 1.827 178.045 176.300 -0.137 0.000 0.933 22 R CA 0.670 56.735 56.100 -0.058 0.000 1.054 22 R CB 0.113 30.392 30.300 -0.035 0.000 0.985 22 R HN 0.396 nan 8.270 nan 0.000 0.489 23 R N -0.808 119.543 120.500 -0.248 0.000 2.383 23 R HA 0.217 4.558 4.340 0.002 0.000 0.205 23 R C -0.707 175.173 176.300 -0.700 0.000 0.875 23 R CA 0.718 56.474 56.100 -0.573 0.000 1.039 23 R CB 0.654 30.391 30.300 -0.938 0.000 1.267 23 R HN -0.111 nan 8.270 nan 0.000 0.635 24 F N -0.121 119.860 119.950 0.050 0.000 2.620 24 F HA 0.565 5.093 4.527 0.002 0.000 0.320 24 F C -2.218 173.627 175.800 0.074 0.000 1.069 24 F CA -3.118 54.931 58.000 0.082 0.000 0.953 24 F CB 1.174 40.268 39.000 0.156 0.000 1.322 24 F HN -0.252 nan 8.300 nan 0.000 0.479 25 P HA 0.196 nan 4.420 nan 0.000 0.270 25 P C -0.883 176.530 177.300 0.189 0.000 1.242 25 P CA 0.167 63.374 63.100 0.179 0.000 0.768 25 P CB 0.520 32.308 31.700 0.147 0.000 0.820 26 T N 4.673 119.320 114.554 0.157 0.000 2.824 26 T HA 0.500 4.851 4.350 0.002 0.000 0.282 26 T C -0.166 174.602 174.700 0.113 0.000 0.993 26 T CA -0.522 61.665 62.100 0.144 0.000 0.967 26 T CB 0.610 69.563 68.868 0.142 0.000 0.960 26 T HN 0.100 nan 8.240 nan 0.000 0.441 27 L N 3.522 124.809 121.223 0.106 0.000 2.317 27 L HA 0.848 5.189 4.340 0.002 0.000 0.281 27 L C -0.063 176.874 176.870 0.112 0.000 1.024 27 L CA -1.219 53.684 54.840 0.105 0.000 0.810 27 L CB 1.507 43.623 42.059 0.094 0.000 1.240 27 L HN 0.435 nan 8.230 nan 0.000 0.427 28 V N -0.844 119.134 119.914 0.106 0.000 2.876 28 V HA 0.689 4.810 4.120 0.002 0.000 0.312 28 V C -1.562 174.647 176.094 0.191 0.000 1.085 28 V CA -0.744 61.606 62.300 0.084 0.000 0.945 28 V CB 2.063 33.800 31.823 -0.144 0.000 1.017 28 V HN 0.889 nan 8.190 nan 0.000 0.428 29 W N 3.280 124.601 121.300 0.035 0.000 3.127 29 W HA 0.802 5.463 4.660 0.002 0.000 0.330 29 W C -1.365 175.210 176.519 0.094 0.000 1.187 29 W CA -0.321 57.099 57.345 0.126 0.000 1.198 29 W CB 2.024 31.596 29.460 0.188 0.000 1.408 29 W HN 0.954 nan 8.180 nan 0.000 0.529 30 N N 2.782 120.871 118.700 -1.018 0.000 2.367 30 N HA 0.256 4.997 4.740 0.002 0.000 0.278 30 N C 0.618 175.298 175.510 -1.383 0.000 1.117 30 N CA -0.580 51.894 53.050 -0.960 0.000 0.867 30 N CB 1.838 40.072 38.487 -0.422 0.000 1.649 30 N HN 0.578 nan 8.380 nan 0.000 0.479 31 R N 0.961 120.825 120.500 -1.060 0.000 2.112 31 R HA -0.064 4.278 4.340 0.002 0.000 0.242 31 R C -0.214 175.958 176.300 -0.212 0.000 1.137 31 R CA 1.684 57.504 56.100 -0.467 0.000 0.944 31 R CB -0.497 29.769 30.300 -0.058 0.000 0.857 31 R HN 0.590 nan 8.270 nan 0.000 0.435 32 T N 1.528 115.987 114.554 -0.158 0.000 2.992 32 T HA 0.077 4.428 4.350 0.002 0.000 0.299 32 T C 0.244 174.896 174.700 -0.080 0.000 1.027 32 T CA -0.271 61.793 62.100 -0.060 0.000 1.001 32 T CB 0.168 69.011 68.868 -0.042 0.000 1.005 32 T HN 0.203 nan 8.240 nan 0.000 0.599 33 F N 2.300 122.134 119.950 -0.194 0.000 2.287 33 F HA -0.154 4.374 4.527 0.002 0.000 0.301 33 F C 2.454 178.203 175.800 -0.085 0.000 1.069 33 F CA 1.118 59.007 58.000 -0.184 0.000 1.372 33 F CB 0.200 39.128 39.000 -0.120 0.000 1.056 33 F HN 0.497 nan 8.300 nan 0.000 0.523 34 E N 0.845 121.040 120.200 -0.008 0.000 2.171 34 E HA -0.247 4.104 4.350 0.002 0.000 0.197 34 E C 1.931 178.480 176.600 -0.085 0.000 0.997 34 E CA 1.179 57.561 56.400 -0.029 0.000 0.810 34 E CB -0.069 29.632 29.700 0.002 0.000 0.738 34 E HN 0.297 nan 8.360 nan 0.000 0.467 35 K N 0.103 120.439 120.400 -0.106 0.000 2.097 35 K HA -0.052 4.269 4.320 0.002 0.000 0.205 35 K C 2.050 178.630 176.600 -0.033 0.000 1.050 35 K CA 1.025 57.301 56.287 -0.018 0.000 0.938 35 K CB -0.455 32.039 32.500 -0.010 0.000 0.718 35 K HN 0.185 nan 8.250 nan 0.000 0.442 36 A N 1.283 123.893 122.820 -0.350 0.000 1.898 36 A HA -0.070 4.251 4.320 0.002 0.000 0.216 36 A C 2.317 179.724 177.584 -0.295 0.000 1.181 36 A CA 0.980 52.737 52.037 -0.467 0.000 0.620 36 A CB -0.548 17.793 19.000 -1.099 0.000 0.819 36 A HN 0.163 nan 8.150 nan 0.000 0.442 37 L N -1.064 119.969 121.223 -0.318 0.000 2.083 37 L HA -0.158 4.183 4.340 0.002 0.000 0.209 37 L C 2.804 179.668 176.870 -0.010 0.000 1.083 37 L CA 1.620 56.398 54.840 -0.102 0.000 0.752 37 L CB -0.462 41.580 42.059 -0.029 0.000 0.899 37 L HN 0.443 nan 8.230 nan 0.000 0.433 38 R N -0.889 119.628 120.500 0.028 0.000 2.075 38 R HA -0.202 4.140 4.340 0.002 0.000 0.232 38 R C 2.508 178.897 176.300 0.148 0.000 1.126 38 R CA 1.342 57.497 56.100 0.092 0.000 0.963 38 R CB -0.332 30.045 30.300 0.129 0.000 0.858 38 R HN 0.419 nan 8.270 nan 0.000 0.435 39 H N 0.537 119.663 119.070 0.094 0.000 2.353 39 H HA -0.159 4.398 4.556 0.002 0.000 0.300 39 H C 1.937 177.264 175.328 -0.002 0.000 1.090 39 H CA 2.096 58.126 56.048 -0.029 0.000 1.327 39 H CB 0.135 29.750 29.762 -0.245 0.000 1.383 39 H HN 0.389 nan 8.280 nan 0.000 0.508 40 Q N 0.590 120.451 119.800 0.101 0.000 2.084 40 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 40 Q C 2.325 178.319 176.000 -0.009 0.000 0.978 40 Q CA 1.934 57.774 55.803 0.061 0.000 0.844 40 Q CB -0.074 28.693 28.738 0.048 0.000 0.898 40 Q HN 0.583 nan 8.270 nan 0.000 0.426 41 E N -0.061 120.120 120.200 -0.031 0.000 2.106 41 E HA -0.239 4.112 4.350 0.002 0.000 0.192 41 E C 1.808 178.317 176.600 -0.152 0.000 0.984 41 E CA 1.251 57.612 56.400 -0.066 0.000 0.806 41 E CB 0.033 29.704 29.700 -0.047 0.000 0.750 41 E HN 0.480 nan 8.360 nan 0.000 0.458 42 E N -1.110 118.937 120.200 -0.256 0.000 2.086 42 E HA -0.084 4.267 4.350 0.002 0.000 0.190 42 E C 1.078 177.231 176.600 -0.744 0.000 0.975 42 E CA 0.738 56.811 56.400 -0.545 0.000 0.813 42 E CB 0.101 29.352 29.700 -0.748 0.000 0.768 42 E HN 0.296 nan 8.360 nan 0.000 0.457 43 F N -1.345 118.415 119.950 -0.318 0.000 2.706 43 F HA 0.371 4.899 4.527 0.002 0.000 0.308 43 F C 1.291 176.994 175.800 -0.162 0.000 1.095 43 F CA 0.242 58.064 58.000 -0.296 0.000 1.244 43 F CB 1.670 40.371 39.000 -0.498 0.000 1.063 43 F HN 0.178 nan 8.300 nan 0.000 0.582 44 G N 0.955 109.774 108.800 0.031 0.000 2.141 44 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 44 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 44 G C 0.379 175.324 174.900 0.076 0.000 0.982 44 G CA 0.246 45.370 45.100 0.041 0.000 0.662 44 G HN 0.468 nan 8.290 nan 0.000 0.527 45 S N -0.941 114.829 115.700 0.117 0.000 2.641 45 S HA 0.652 5.123 4.470 0.002 0.000 0.261 45 S C 0.031 174.697 174.600 0.110 0.000 1.257 45 S CA 0.025 58.308 58.200 0.139 0.000 0.983 45 S CB 2.162 65.506 63.200 0.240 0.000 0.990 45 S HN 0.547 nan 8.310 nan 0.000 0.572 46 E N -0.176 120.086 120.200 0.104 0.000 2.191 46 E HA 0.525 4.876 4.350 0.002 0.000 0.263 46 E C -0.941 175.726 176.600 0.111 0.000 0.881 46 E CA -0.927 55.532 56.400 0.098 0.000 0.757 46 E CB 1.556 31.312 29.700 0.093 0.000 1.147 46 E HN 0.852 nan 8.360 nan 0.000 0.414 47 A N 3.585 126.471 122.820 0.110 0.000 2.409 47 A HA 0.468 4.789 4.320 0.002 0.000 0.262 47 A C -0.039 177.746 177.584 0.336 0.000 1.113 47 A CA -0.270 51.849 52.037 0.137 0.000 0.790 47 A CB 0.222 19.221 19.000 -0.001 0.000 1.046 47 A HN 0.469 nan 8.150 nan 0.000 0.496 48 V N -0.056 120.129 119.914 0.451 0.000 3.130 48 V HA 0.781 4.902 4.120 0.002 0.000 0.310 48 V C -3.153 173.213 176.094 0.453 0.000 1.158 48 V CA -2.695 59.828 62.300 0.372 0.000 1.029 48 V CB 1.608 33.553 31.823 0.203 0.000 1.057 48 V HN 0.610 nan 8.190 nan 0.000 0.436 49 P HA 0.270 nan 4.420 nan 0.000 0.272 49 P C 0.686 178.001 177.300 0.024 0.000 1.223 49 P CA -0.308 62.855 63.100 0.105 0.000 0.784 49 P CB 0.779 32.459 31.700 -0.034 0.000 0.923 50 L N 3.163 124.241 121.223 -0.241 0.000 2.051 50 L HA -0.240 4.101 4.340 0.002 0.000 0.214 50 L C 2.048 178.708 176.870 -0.349 0.000 1.076 50 L CA 1.996 56.453 54.840 -0.638 0.000 0.758 50 L CB -1.191 40.248 42.059 -1.033 0.000 0.890 50 L HN 0.501 nan 8.230 nan 0.000 0.433 51 E N -0.704 119.300 120.200 -0.326 0.000 2.130 51 E HA -0.283 4.068 4.350 0.002 0.000 0.196 51 E C 2.207 178.617 176.600 -0.315 0.000 0.998 51 E CA 1.337 57.463 56.400 -0.456 0.000 0.806 51 E CB -0.092 29.212 29.700 -0.659 0.000 0.738 51 E HN 0.523 nan 8.360 nan 0.000 0.459 52 R N -0.135 120.252 120.500 -0.188 0.000 2.237 52 R HA -0.060 4.281 4.340 0.002 0.000 0.219 52 R C 2.254 178.512 176.300 -0.071 0.000 1.080 52 R CA 0.640 56.679 56.100 -0.102 0.000 0.995 52 R CB 0.015 30.296 30.300 -0.033 0.000 0.875 52 R HN 0.142 nan 8.270 nan 0.000 0.462 53 V N 1.026 120.887 119.914 -0.088 0.000 2.568 53 V HA -0.238 3.883 4.120 0.002 0.000 0.253 53 V C 2.318 178.355 176.094 -0.095 0.000 1.072 53 V CA 1.856 64.107 62.300 -0.083 0.000 1.084 53 V CB -0.547 31.197 31.823 -0.131 0.000 0.676 53 V HN 0.366 nan 8.190 nan 0.000 0.469 54 A N -0.548 122.223 122.820 -0.082 0.000 2.172 54 A HA -0.182 4.139 4.320 0.002 0.000 0.216 54 A C 2.072 179.629 177.584 -0.045 0.000 1.154 54 A CA 1.300 53.310 52.037 -0.046 0.000 0.701 54 A CB -0.409 18.601 19.000 0.016 0.000 0.789 54 A HN 0.645 nan 8.150 nan 0.000 0.465 55 E N 0.025 120.198 120.200 -0.046 0.000 2.347 55 E HA 0.131 4.482 4.350 0.002 0.000 0.196 55 E C 0.940 177.519 176.600 -0.035 0.000 1.008 55 E CA 0.192 56.574 56.400 -0.031 0.000 0.852 55 E CB -0.110 29.579 29.700 -0.018 0.000 0.783 55 E HN 0.645 nan 8.360 nan 0.000 0.505 56 A N 1.054 123.841 122.820 -0.055 0.000 2.351 56 A HA 0.203 4.524 4.320 0.002 0.000 0.257 56 A C 1.065 178.586 177.584 -0.106 0.000 1.087 56 A CA -0.264 51.730 52.037 -0.073 0.000 0.798 56 A CB 0.812 19.761 19.000 -0.085 0.000 1.033 56 A HN 0.031 nan 8.150 nan 0.000 0.488 57 R N 0.674 121.096 120.500 -0.131 0.000 2.093 57 R HA 0.080 4.421 4.340 0.002 0.000 0.224 57 R C -0.262 175.906 176.300 -0.221 0.000 1.101 57 R CA 1.646 57.658 56.100 -0.147 0.000 0.979 57 R CB -0.217 29.994 30.300 -0.148 0.000 0.877 57 R HN 0.465 nan 8.270 nan 0.000 0.441 58 V N 1.734 121.435 119.914 -0.354 0.000 2.577 58 V HA 0.397 4.518 4.120 0.002 0.000 0.303 58 V C -0.480 175.386 176.094 -0.380 0.000 1.042 58 V CA -0.849 61.177 62.300 -0.457 0.000 0.872 58 V CB 1.958 33.293 31.823 -0.813 0.000 0.998 58 V HN 0.054 nan 8.190 nan 0.000 0.423 59 I N 4.869 125.144 120.570 -0.491 0.000 2.354 59 I HA 0.516 4.687 4.170 0.002 0.000 0.292 59 I C -0.949 174.702 176.117 -0.776 0.000 0.989 59 I CA -0.209 60.749 61.300 -0.570 0.000 1.188 59 I CB 1.398 38.893 38.000 -0.841 0.000 1.342 59 I HN 0.412 nan 8.210 nan 0.000 0.457 60 F N 3.220 122.810 119.950 -0.600 0.000 2.480 60 F HA 0.563 5.091 4.527 0.002 0.000 0.329 60 F C 0.419 175.690 175.800 -0.881 0.000 1.091 60 F CA -0.575 57.020 58.000 -0.674 0.000 0.972 60 F CB 2.249 40.840 39.000 -0.682 0.000 1.150 60 F HN 0.332 nan 8.300 nan 0.000 0.467 61 T N -1.167 113.142 114.554 -0.410 0.000 2.893 61 T HA 0.506 4.857 4.350 0.002 0.000 0.293 61 T C -1.274 173.371 174.700 -0.091 0.000 1.027 61 T CA -0.832 61.138 62.100 -0.216 0.000 0.988 61 T CB 1.341 70.334 68.868 0.208 0.000 1.043 61 T HN 0.776 nan 8.240 nan 0.000 0.461 62 C N 4.729 124.042 119.300 0.022 0.000 3.287 62 C HA 0.633 5.094 4.460 0.002 0.000 0.260 62 C C -0.610 174.496 174.990 0.193 0.000 1.133 62 C CA -0.545 58.570 59.018 0.162 0.000 1.402 62 C CB -1.936 25.974 27.740 0.284 0.000 1.832 62 C HN 0.932 nan 8.230 nan 0.000 0.509 63 L N 4.145 125.477 121.223 0.182 0.000 2.299 63 L HA 0.585 4.926 4.340 0.002 0.000 0.268 63 L C -1.411 175.546 176.870 0.144 0.000 1.012 63 L CA -1.957 52.988 54.840 0.176 0.000 0.816 63 L CB 0.949 43.127 42.059 0.198 0.000 1.355 63 L HN 0.143 nan 8.230 nan 0.000 0.457 64 P HA -0.081 nan 4.420 nan 0.000 0.214 64 P C 0.037 177.385 177.300 0.079 0.000 1.163 64 P CA 1.199 64.360 63.100 0.101 0.000 0.883 64 P CB 0.130 31.881 31.700 0.084 0.000 0.788 65 T N -7.382 107.210 114.554 0.063 0.000 2.812 65 T HA 0.301 4.652 4.350 0.002 0.000 0.294 65 T C 0.928 175.637 174.700 0.016 0.000 1.159 65 T CA -0.483 61.628 62.100 0.019 0.000 1.008 65 T CB 0.710 69.570 68.868 -0.012 0.000 1.289 65 T HN -0.276 nan 8.240 nan 0.000 0.514 66 T N 0.387 114.912 114.554 -0.048 0.000 2.849 66 T HA -0.091 4.260 4.350 0.002 0.000 0.270 66 T C 1.928 176.582 174.700 -0.076 0.000 1.066 66 T CA 1.581 63.651 62.100 -0.049 0.000 1.130 66 T CB -0.384 68.396 68.868 -0.147 0.000 0.864 66 T HN 0.658 nan 8.240 nan 0.000 0.481 67 R N 1.142 121.566 120.500 -0.126 0.000 2.083 67 R HA -0.177 4.164 4.340 0.002 0.000 0.237 67 R C 2.053 178.373 176.300 0.033 0.000 1.137 67 R CA 1.835 57.862 56.100 -0.123 0.000 0.951 67 R CB -0.106 30.141 30.300 -0.087 0.000 0.851 67 R HN 0.290 nan 8.270 nan 0.000 0.434 68 E N -0.159 120.087 120.200 0.077 0.000 2.152 68 E HA -0.091 4.260 4.350 0.002 0.000 0.192 68 E C 1.917 178.637 176.600 0.199 0.000 0.983 68 E CA 1.098 57.582 56.400 0.141 0.000 0.818 68 E CB 0.017 29.806 29.700 0.148 0.000 0.758 68 E HN 0.151 nan 8.360 nan 0.000 0.467 69 V N 0.323 120.365 119.914 0.212 0.000 2.407 69 V HA -0.258 3.863 4.120 0.002 0.000 0.248 69 V C 1.677 177.902 176.094 0.218 0.000 1.055 69 V CA 1.510 63.970 62.300 0.267 0.000 1.049 69 V CB -0.571 31.412 31.823 0.267 0.000 0.662 69 V HN 0.266 nan 8.190 nan 0.000 0.455 70 Y N 0.972 121.258 120.300 -0.023 0.000 2.181 70 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 70 Y C 2.590 178.476 175.900 -0.024 0.000 1.146 70 Y CA 1.522 59.578 58.100 -0.074 0.000 1.164 70 Y CB -0.477 37.938 38.460 -0.075 0.000 0.982 70 Y HN 0.355 nan 8.280 nan 0.000 0.515 71 E N -0.557 119.761 120.200 0.196 0.000 2.058 71 E HA -0.209 4.142 4.350 0.002 0.000 0.194 71 E C 2.244 178.917 176.600 0.122 0.000 0.997 71 E CA 2.167 58.649 56.400 0.137 0.000 0.801 71 E CB -0.335 29.449 29.700 0.140 0.000 0.746 71 E HN 0.422 nan 8.360 nan 0.000 0.450 72 V N -1.213 118.801 119.914 0.166 0.000 2.548 72 V HA -0.068 4.053 4.120 0.002 0.000 0.249 72 V C 2.236 178.462 176.094 0.221 0.000 1.055 72 V CA 1.485 63.883 62.300 0.163 0.000 1.065 72 V CB -0.772 31.184 31.823 0.222 0.000 0.681 72 V HN 0.211 nan 8.190 nan 0.000 0.462 73 A N 0.233 123.166 122.820 0.188 0.000 1.902 73 A HA -0.143 4.178 4.320 0.002 0.000 0.217 73 A C 2.196 179.824 177.584 0.073 0.000 1.181 73 A CA 1.734 53.812 52.037 0.069 0.000 0.623 73 A CB -0.548 18.232 19.000 -0.367 0.000 0.818 73 A HN 0.548 nan 8.150 nan 0.000 0.443 74 E N -0.029 120.178 120.200 0.012 0.000 2.106 74 E HA -0.092 4.259 4.350 0.002 0.000 0.192 74 E C 2.267 178.908 176.600 0.068 0.000 0.984 74 E CA 1.166 57.564 56.400 -0.003 0.000 0.806 74 E CB -0.556 29.116 29.700 -0.045 0.000 0.750 74 E HN 0.582 nan 8.360 nan 0.000 0.458 75 A N 0.655 123.523 122.820 0.081 0.000 1.969 75 A HA -0.067 4.254 4.320 0.002 0.000 0.218 75 A C 2.250 179.931 177.584 0.162 0.000 1.169 75 A CA 0.842 52.932 52.037 0.089 0.000 0.635 75 A CB -0.377 18.643 19.000 0.033 0.000 0.810 75 A HN 0.176 nan 8.150 nan 0.000 0.445 76 L N -2.668 118.665 121.223 0.184 0.000 2.416 76 L HA 0.006 4.347 4.340 0.002 0.000 0.216 76 L C 2.249 179.236 176.870 0.195 0.000 1.098 76 L CA 0.384 55.377 54.840 0.254 0.000 0.840 76 L CB -0.404 41.795 42.059 0.234 0.000 0.981 76 L HN 0.510 nan 8.230 nan 0.000 0.462 77 Y N 2.369 122.679 120.300 0.016 0.000 2.096 77 Y HA -0.287 4.264 4.550 0.002 0.000 0.276 77 Y C -0.583 175.233 175.900 -0.140 0.000 1.209 77 Y CA 2.379 60.443 58.100 -0.060 0.000 1.137 77 Y CB -1.405 36.997 38.460 -0.098 0.000 0.956 77 Y HN 0.167 nan 8.280 nan 0.000 0.506 78 P HA -0.115 nan 4.420 nan 0.000 0.226 78 P C 0.265 177.194 177.300 -0.617 0.000 1.153 78 P CA 1.746 64.543 63.100 -0.505 0.000 0.777 78 P CB -0.153 31.139 31.700 -0.681 0.000 0.794 79 Y N -2.179 118.072 120.300 -0.083 0.000 2.430 79 Y HA 0.240 4.791 4.550 0.002 0.000 0.248 79 Y C 1.112 176.955 175.900 -0.095 0.000 1.108 79 Y CA -0.636 57.417 58.100 -0.078 0.000 1.264 79 Y CB -0.646 37.782 38.460 -0.054 0.000 1.172 79 Y HN -0.227 nan 8.280 nan 0.000 0.520 80 L N 2.587 123.804 121.223 -0.010 0.000 2.525 80 L HA 0.054 4.395 4.340 0.002 0.000 0.278 80 L C 0.253 177.073 176.870 -0.083 0.000 1.218 80 L CA 0.610 55.427 54.840 -0.038 0.000 0.878 80 L CB 0.294 42.316 42.059 -0.063 0.000 1.127 80 L HN 0.144 nan 8.230 nan 0.000 0.492 81 R N 2.507 122.970 120.500 -0.062 0.000 2.604 81 R HA 0.350 4.691 4.340 0.002 0.000 0.287 81 R C -0.538 175.705 176.300 -0.095 0.000 0.970 81 R CA -0.915 55.141 56.100 -0.073 0.000 0.946 81 R CB 1.406 31.674 30.300 -0.052 0.000 1.127 81 R HN 0.541 nan 8.270 nan 0.000 0.473 82 E N 0.342 120.484 120.200 -0.096 0.000 2.415 82 E HA 0.063 4.414 4.350 0.002 0.000 0.262 82 E C 0.721 177.245 176.600 -0.127 0.000 1.038 82 E CA 0.888 57.222 56.400 -0.109 0.000 0.921 82 E CB 0.461 30.108 29.700 -0.088 0.000 0.950 82 E HN 0.890 nan 8.360 nan 0.000 0.438 83 G N 2.609 111.300 108.800 -0.182 0.000 2.176 83 G HA2 -0.259 3.702 3.960 0.002 0.000 0.253 83 G HA3 -0.259 3.702 3.960 0.002 0.000 0.253 83 G C 0.396 175.079 174.900 -0.362 0.000 0.979 83 G CA 0.297 45.255 45.100 -0.237 0.000 0.641 83 G HN 0.505 nan 8.290 nan 0.000 0.530 84 T N 0.319 114.681 114.554 -0.321 0.000 2.913 84 T HA 0.599 4.950 4.350 0.002 0.000 0.287 84 T C -0.442 173.986 174.700 -0.452 0.000 1.008 84 T CA 0.149 62.075 62.100 -0.291 0.000 1.067 84 T CB 1.046 69.829 68.868 -0.141 0.000 0.996 84 T HN 0.208 nan 8.240 nan 0.000 0.513 85 Y N 0.477 120.692 120.300 -0.140 0.000 2.446 85 Y HA 0.475 5.026 4.550 0.002 0.000 0.338 85 Y C -0.422 175.391 175.900 -0.145 0.000 1.055 85 Y CA -1.022 56.993 58.100 -0.141 0.000 1.101 85 Y CB 1.433 39.747 38.460 -0.243 0.000 1.221 85 Y HN 0.573 nan 8.280 nan 0.000 0.460 86 W N 4.760 125.992 121.300 -0.113 0.000 2.393 86 W HA 0.598 5.259 4.660 0.002 0.000 0.315 86 W C -1.916 174.389 176.519 -0.357 0.000 1.009 86 W CA -1.176 56.054 57.345 -0.191 0.000 1.313 86 W CB 1.386 30.834 29.460 -0.021 0.000 1.269 86 W HN 0.236 nan 8.180 nan 0.000 0.420 87 V N 6.184 125.905 119.914 -0.321 0.000 2.318 87 V HA 0.034 4.155 4.120 0.002 0.000 0.271 87 V C -0.153 175.865 176.094 -0.127 0.000 1.030 87 V CA -0.192 61.899 62.300 -0.348 0.000 0.844 87 V CB 1.108 32.518 31.823 -0.690 0.000 1.015 87 V HN 0.346 nan 8.190 nan 0.000 0.460 88 D N 4.436 124.807 120.400 -0.049 0.000 2.396 88 D HA 0.472 5.113 4.640 0.002 0.000 0.225 88 D C 0.729 177.123 176.300 0.158 0.000 1.121 88 D CA -0.224 53.869 54.000 0.156 0.000 0.853 88 D CB 1.777 42.738 40.800 0.268 0.000 1.043 88 D HN 0.559 nan 8.370 nan 0.000 0.500 89 A N 3.231 126.150 122.820 0.165 0.000 2.278 89 A HA 0.131 4.452 4.320 0.002 0.000 0.212 89 A C 1.044 178.737 177.584 0.182 0.000 1.213 89 A CA -0.064 52.073 52.037 0.166 0.000 0.840 89 A CB -0.205 18.879 19.000 0.140 0.000 0.866 89 A HN 0.478 nan 8.150 nan 0.000 0.489 90 T N 1.139 115.829 114.554 0.227 0.000 2.926 90 T HA 0.182 4.533 4.350 0.002 0.000 0.307 90 T C 0.504 175.332 174.700 0.214 0.000 1.059 90 T CA 0.339 62.557 62.100 0.198 0.000 1.122 90 T CB 0.781 69.763 68.868 0.190 0.000 0.972 90 T HN 0.180 nan 8.240 nan 0.000 0.545 91 S N 2.336 118.117 115.700 0.135 0.000 2.681 91 S HA 0.427 4.898 4.470 0.002 0.000 0.313 91 S C 0.855 175.438 174.600 -0.028 0.000 1.137 91 S CA -0.853 57.423 58.200 0.127 0.000 1.045 91 S CB 0.024 63.286 63.200 0.104 0.000 1.208 91 S HN 0.842 nan 8.310 nan 0.000 0.523 92 G N 1.771 110.356 108.800 -0.358 0.000 2.642 92 G HA2 0.497 4.458 3.960 0.002 0.000 0.291 92 G HA3 0.497 4.458 3.960 0.002 0.000 0.291 92 G C -0.821 173.768 174.900 -0.517 0.000 1.345 92 G CA -0.800 43.923 45.100 -0.628 0.000 1.043 92 G HN 0.547 nan 8.290 nan 0.000 0.528 93 E N 0.520 120.520 120.200 -0.333 0.000 2.200 93 E HA 0.181 4.532 4.350 0.002 0.000 0.283 93 E C -1.620 174.959 176.600 -0.035 0.000 1.015 93 E CA -1.539 54.779 56.400 -0.136 0.000 0.819 93 E CB 2.368 32.000 29.700 -0.113 0.000 1.081 93 E HN 0.102 nan 8.360 nan 0.000 0.397 94 P HA -0.242 nan 4.420 nan 0.000 0.213 94 P C 1.167 178.521 177.300 0.091 0.000 1.170 94 P CA 1.151 64.338 63.100 0.146 0.000 0.902 94 P CB 0.353 32.120 31.700 0.113 0.000 0.789 95 E N -0.278 119.946 120.200 0.039 0.000 2.051 95 E HA -0.145 4.206 4.350 0.002 0.000 0.192 95 E C 1.987 178.594 176.600 0.013 0.000 0.991 95 E CA 1.708 58.120 56.400 0.020 0.000 0.799 95 E CB -1.256 28.447 29.700 0.004 0.000 0.748 95 E HN 0.042 nan 8.360 nan 0.000 0.449 96 A N -0.247 122.567 122.820 -0.010 0.000 1.972 96 A HA -0.136 4.185 4.320 0.002 0.000 0.219 96 A C 2.396 180.028 177.584 0.081 0.000 1.169 96 A CA 1.829 53.867 52.037 0.001 0.000 0.635 96 A CB -0.560 18.340 19.000 -0.166 0.000 0.810 96 A HN 0.268 nan 8.150 nan 0.000 0.446 97 S N -0.733 114.985 115.700 0.029 0.000 2.387 97 S HA -0.078 4.393 4.470 0.002 0.000 0.226 97 S C 2.040 176.534 174.600 -0.178 0.000 1.026 97 S CA 0.942 59.108 58.200 -0.056 0.000 0.972 97 S CB -0.233 63.093 63.200 0.210 0.000 0.814 97 S HN 0.604 nan 8.310 nan 0.000 0.477 98 R N 0.996 121.472 120.500 -0.039 0.000 2.092 98 R HA 0.078 4.419 4.340 0.002 0.000 0.231 98 R C 2.483 178.725 176.300 -0.097 0.000 1.119 98 R CA 0.903 56.974 56.100 -0.048 0.000 0.970 98 R CB -0.159 30.145 30.300 0.006 0.000 0.864 98 R HN 0.326 nan 8.270 nan 0.000 0.440 99 R N 0.358 120.818 120.500 -0.067 0.000 2.092 99 R HA -0.113 4.228 4.340 0.002 0.000 0.231 99 R C 2.260 178.437 176.300 -0.204 0.000 1.119 99 R CA 0.913 56.967 56.100 -0.077 0.000 0.970 99 R CB -0.396 29.914 30.300 0.016 0.000 0.864 99 R HN 0.121 nan 8.270 nan 0.000 0.440 100 L N 0.867 121.907 121.223 -0.306 0.000 2.093 100 L HA -0.031 4.310 4.340 0.002 0.000 0.208 100 L C 2.230 178.780 176.870 -0.532 0.000 1.085 100 L CA 1.764 56.252 54.840 -0.586 0.000 0.755 100 L CB -0.573 41.064 42.059 -0.703 0.000 0.904 100 L HN 0.084 nan 8.230 nan 0.000 0.435 101 A N -0.600 121.922 122.820 -0.497 0.000 1.933 101 A HA -0.210 4.112 4.320 0.002 0.000 0.218 101 A C 2.124 179.615 177.584 -0.156 0.000 1.175 101 A CA 1.767 53.627 52.037 -0.294 0.000 0.628 101 A CB -0.590 18.330 19.000 -0.132 0.000 0.814 101 A HN 0.635 nan 8.150 nan 0.000 0.444 102 E N -0.843 119.269 120.200 -0.147 0.000 2.077 102 E HA -0.222 4.129 4.350 0.002 0.000 0.193 102 E C 2.252 178.790 176.600 -0.102 0.000 0.989 102 E CA 1.276 57.618 56.400 -0.096 0.000 0.800 102 E CB -0.165 29.485 29.700 -0.083 0.000 0.746 102 E HN 0.517 nan 8.360 nan 0.000 0.452 103 R N 1.461 121.866 120.500 -0.159 0.000 2.081 103 R HA -0.093 4.248 4.340 0.002 0.000 0.235 103 R C 2.091 178.363 176.300 -0.046 0.000 1.131 103 R CA 1.191 57.208 56.100 -0.138 0.000 0.960 103 R CB -0.529 29.610 30.300 -0.269 0.000 0.856 103 R HN 0.150 nan 8.270 nan 0.000 0.436 104 L N 0.003 121.158 121.223 -0.114 0.000 2.141 104 L HA -0.048 4.293 4.340 0.002 0.000 0.209 104 L C 2.548 179.396 176.870 -0.037 0.000 1.094 104 L CA 1.227 56.028 54.840 -0.064 0.000 0.763 104 L CB -0.346 41.647 42.059 -0.111 0.000 0.908 104 L HN 0.199 nan 8.230 nan 0.000 0.437 105 R N 0.198 120.673 120.500 -0.042 0.000 2.152 105 R HA -0.163 4.178 4.340 0.002 0.000 0.232 105 R C 1.926 178.205 176.300 -0.034 0.000 1.117 105 R CA 1.079 57.157 56.100 -0.037 0.000 0.981 105 R CB -0.194 30.088 30.300 -0.031 0.000 0.870 105 R HN 0.514 nan 8.270 nan 0.000 0.451 106 E N 0.159 120.353 120.200 -0.010 0.000 2.333 106 E HA -0.139 4.212 4.350 0.002 0.000 0.198 106 E C 1.150 177.719 176.600 -0.051 0.000 1.007 106 E CA 0.714 57.117 56.400 0.005 0.000 0.845 106 E CB 0.181 29.936 29.700 0.091 0.000 0.766 106 E HN 0.069 nan 8.360 nan 0.000 0.507 107 K N -0.552 119.791 120.400 -0.096 0.000 2.373 107 K HA 0.117 4.438 4.320 0.002 0.000 0.202 107 K C 0.748 177.272 176.600 -0.126 0.000 1.025 107 K CA 0.444 56.627 56.287 -0.175 0.000 1.115 107 K CB 1.339 33.665 32.500 -0.290 0.000 0.858 107 K HN 0.214 nan 8.250 nan 0.000 0.525 108 G N 1.450 110.193 108.800 -0.096 0.000 2.160 108 G HA2 -0.225 3.736 3.960 0.002 0.000 0.251 108 G HA3 -0.225 3.736 3.960 0.002 0.000 0.251 108 G C -0.025 174.796 174.900 -0.131 0.000 1.008 108 G CA 0.255 45.293 45.100 -0.103 0.000 0.724 108 G HN 0.101 nan 8.290 nan 0.000 0.514 109 V N 0.835 120.688 119.914 -0.101 0.000 2.435 109 V HA 0.611 4.732 4.120 0.002 0.000 0.290 109 V C 0.603 176.661 176.094 -0.059 0.000 1.030 109 V CA -0.149 62.097 62.300 -0.090 0.000 0.881 109 V CB 1.825 33.657 31.823 0.015 0.000 0.983 109 V HN 0.289 nan 8.190 nan 0.000 0.445 110 T N 5.272 119.757 114.554 -0.114 0.000 2.733 110 T HA 0.365 4.716 4.350 0.002 0.000 0.294 110 T C -0.663 174.128 174.700 0.152 0.000 0.956 110 T CA -0.020 62.083 62.100 0.006 0.000 0.987 110 T CB 0.184 69.041 68.868 -0.017 0.000 0.920 110 T HN 0.548 nan 8.240 nan 0.000 0.470 111 Y N 4.200 124.520 120.300 0.033 0.000 2.310 111 Y HA 0.593 5.144 4.550 0.002 0.000 0.326 111 Y C -1.241 174.689 175.900 0.050 0.000 1.151 111 Y CA -1.077 57.050 58.100 0.046 0.000 1.195 111 Y CB 0.561 38.974 38.460 -0.078 0.000 1.210 111 Y HN 0.454 nan 8.280 nan 0.000 0.483 112 L N 6.039 126.937 121.223 -0.542 0.000 2.436 112 L HA 0.304 4.645 4.340 0.002 0.000 0.268 112 L C -1.296 175.183 176.870 -0.653 0.000 0.974 112 L CA -0.897 53.717 54.840 -0.377 0.000 0.826 112 L CB 1.988 43.923 42.059 -0.206 0.000 1.291 112 L HN 0.647 nan 8.230 nan 0.000 0.406 113 D N 2.310 122.484 120.400 -0.377 0.000 2.308 113 D HA 0.468 5.109 4.640 0.002 0.000 0.251 113 D C 0.041 176.173 176.300 -0.281 0.000 1.127 113 D CA -0.477 53.274 54.000 -0.416 0.000 0.876 113 D CB 1.970 42.294 40.800 -0.793 0.000 1.176 113 D HN 0.555 nan 8.370 nan 0.000 0.446 114 A N 2.838 125.563 122.820 -0.159 0.000 3.176 114 A HA 0.339 4.660 4.320 0.002 0.000 0.265 114 A C -2.525 175.098 177.584 0.065 0.000 0.936 114 A CA -1.016 51.006 52.037 -0.024 0.000 1.033 114 A CB 0.325 19.345 19.000 0.034 0.000 1.158 114 A HN 0.418 nan 8.150 nan 0.000 0.485 115 P HA 0.330 nan 4.420 nan 0.000 0.271 115 P C 0.141 177.492 177.300 0.085 0.000 1.233 115 P CA 0.344 63.514 63.100 0.117 0.000 0.789 115 P CB 1.315 33.120 31.700 0.176 0.000 0.951 116 V N -2.739 117.212 119.914 0.060 0.000 3.141 116 V HA 0.872 4.993 4.120 0.002 0.000 0.312 116 V C -0.589 175.497 176.094 -0.013 0.000 1.157 116 V CA -0.931 61.394 62.300 0.041 0.000 1.041 116 V CB 1.690 33.538 31.823 0.043 0.000 1.071 116 V HN 0.664 nan 8.190 nan 0.000 0.441 117 S N -0.398 115.295 115.700 -0.011 0.000 2.546 117 S HA 0.853 5.324 4.470 0.002 0.000 0.274 117 S C 0.314 174.896 174.600 -0.031 0.000 1.121 117 S CA 0.546 58.719 58.200 -0.045 0.000 0.887 117 S CB 1.401 64.587 63.200 -0.024 0.000 1.094 117 S HN 2.595 nan 8.310 nan 0.000 0.474 118 G N 1.636 110.404 108.800 -0.052 0.000 2.902 118 G HA2 0.355 4.316 3.960 0.002 0.000 0.215 118 G HA3 0.355 4.316 3.960 0.002 0.000 0.215 118 G C 1.091 175.970 174.900 -0.034 0.000 0.976 118 G CA 0.511 45.596 45.100 -0.025 0.000 0.794 118 G HN 1.997 nan 8.290 nan 0.000 0.557 119 G N -0.561 108.186 108.800 -0.087 0.000 2.752 119 G HA2 0.113 4.074 3.960 0.002 0.000 0.234 119 G HA3 0.113 4.074 3.960 0.002 0.000 0.234 119 G C 1.218 176.099 174.900 -0.032 0.000 1.367 119 G CA 1.259 46.308 45.100 -0.084 0.000 0.879 119 G HN 1.764 nan 8.290 nan 0.000 0.563 120 T N -2.259 112.296 114.554 0.002 0.000 2.833 120 T HA -0.066 4.285 4.350 0.002 0.000 0.269 120 T C 2.739 177.465 174.700 0.044 0.000 1.054 120 T CA 2.648 64.766 62.100 0.030 0.000 1.135 120 T CB -0.608 68.291 68.868 0.052 0.000 0.869 120 T HN 1.966 nan 8.240 nan 0.000 0.466 121 S N 1.658 117.384 115.700 0.042 0.000 2.383 121 S HA 0.089 4.560 4.470 0.002 0.000 0.227 121 S C 2.427 177.054 174.600 0.046 0.000 1.026 121 S CA 0.878 59.106 58.200 0.047 0.000 0.981 121 S CB -1.357 61.868 63.200 0.042 0.000 0.818 121 S HN 0.641 nan 8.310 nan 0.000 0.472 122 G N 1.307 110.125 108.800 0.030 0.000 2.408 122 G HA2 0.158 4.119 3.960 0.002 0.000 0.217 122 G HA3 0.158 4.119 3.960 0.002 0.000 0.217 122 G C 1.638 176.559 174.900 0.035 0.000 1.150 122 G CA 0.688 45.802 45.100 0.024 0.000 0.776 122 G HN 0.759 nan 8.290 nan 0.000 0.542 123 A N 0.956 123.800 122.820 0.040 0.000 1.898 123 A HA 0.010 4.331 4.320 0.002 0.000 0.216 123 A C 2.138 179.832 177.584 0.183 0.000 1.181 123 A CA 1.866 53.940 52.037 0.062 0.000 0.620 123 A CB -0.372 18.640 19.000 0.019 0.000 0.819 123 A HN 0.423 nan 8.150 nan 0.000 0.442 124 E N -0.365 119.929 120.200 0.157 0.000 2.077 124 E HA -0.091 4.260 4.350 0.002 0.000 0.193 124 E C 2.208 178.978 176.600 0.283 0.000 0.989 124 E CA 0.982 57.504 56.400 0.202 0.000 0.800 124 E CB -0.243 29.530 29.700 0.122 0.000 0.746 124 E HN 0.613 nan 8.360 nan 0.000 0.452 125 A N 0.193 123.109 122.820 0.161 0.000 2.014 125 A HA 0.122 4.443 4.320 0.002 0.000 0.218 125 A C 1.801 179.384 177.584 -0.002 0.000 1.163 125 A CA 1.062 53.161 52.037 0.104 0.000 0.652 125 A CB -0.387 18.641 19.000 0.046 0.000 0.808 125 A HN 0.356 nan 8.150 nan 0.000 0.449 126 G N -0.994 107.716 108.800 -0.149 0.000 2.171 126 G HA2 -0.208 3.753 3.960 0.002 0.000 0.238 126 G HA3 -0.208 3.753 3.960 0.002 0.000 0.238 126 G C 0.495 175.265 174.900 -0.216 0.000 1.039 126 G CA 1.083 45.844 45.100 -0.565 0.000 0.759 126 G HN 1.400 nan 8.290 nan 0.000 0.501 127 T N -1.579 112.927 114.554 -0.081 0.000 3.228 127 T HA 0.589 4.940 4.350 0.002 0.000 0.278 127 T C 0.944 175.647 174.700 0.005 0.000 1.014 127 T CA -0.418 61.662 62.100 -0.034 0.000 0.904 127 T CB 0.308 69.165 68.868 -0.018 0.000 1.110 127 T HN 0.457 nan 8.240 nan 0.000 0.541 128 L N 2.222 123.468 121.223 0.037 0.000 2.514 128 L HA 0.216 4.557 4.340 0.002 0.000 0.280 128 L C 0.566 177.480 176.870 0.073 0.000 1.223 128 L CA 0.080 54.961 54.840 0.068 0.000 0.864 128 L CB 0.206 42.340 42.059 0.125 0.000 1.118 128 L HN 0.188 nan 8.230 nan 0.000 0.494 129 T N 2.836 117.422 114.554 0.054 0.000 2.806 129 T HA 0.452 4.803 4.350 0.002 0.000 0.290 129 T C 0.188 174.932 174.700 0.072 0.000 0.966 129 T CA -0.419 61.711 62.100 0.050 0.000 1.060 129 T CB 1.459 70.346 68.868 0.032 0.000 0.927 129 T HN 0.247 nan 8.240 nan 0.000 0.485 133 G N 0.530 109.341 108.800 0.019 0.000 2.609 133 G HA2 0.823 4.784 3.960 0.002 0.000 0.308 133 G HA3 0.823 4.784 3.960 0.002 0.000 0.308 133 G C -0.391 174.552 174.900 0.070 0.000 1.369 133 G CA -0.027 45.122 45.100 0.082 0.000 0.958 133 G HN 1.040 nan 8.290 nan 0.000 0.499 134 G N 1.874 110.771 108.800 0.162 0.000 2.362 134 G HA2 0.393 4.354 3.960 0.002 0.000 0.288 134 G HA3 0.393 4.354 3.960 0.002 0.000 0.288 134 G C -3.421 171.566 174.900 0.145 0.000 1.305 134 G CA -0.811 44.356 45.100 0.112 0.000 0.910 134 G HN 0.614 nan 8.290 nan 0.000 0.518 135 P HA 0.200 nan 4.420 nan 0.000 0.268 135 P C 0.940 178.258 177.300 0.030 0.000 1.204 135 P CA 0.238 63.389 63.100 0.085 0.000 0.768 135 P CB 0.741 32.484 31.700 0.071 0.000 0.842 136 E N 2.178 122.448 120.200 0.117 0.000 2.110 136 E HA -0.268 4.083 4.350 0.002 0.000 0.193 136 E C 0.678 177.271 176.600 -0.011 0.000 0.988 136 E CA 1.394 57.842 56.400 0.079 0.000 0.804 136 E CB -0.426 29.371 29.700 0.162 0.000 0.745 136 E HN 0.389 nan 8.360 nan 0.000 0.458 137 E N 1.734 121.945 120.200 0.018 0.000 2.077 137 E HA -0.120 4.231 4.350 0.002 0.000 0.193 137 E C 2.121 178.714 176.600 -0.011 0.000 0.989 137 E CA 1.492 57.901 56.400 0.015 0.000 0.800 137 E CB -0.404 29.323 29.700 0.045 0.000 0.746 137 E HN 0.459 nan 8.360 nan 0.000 0.452 138 A N 0.829 123.650 122.820 0.002 0.000 1.930 138 A HA -0.116 4.205 4.320 0.002 0.000 0.217 138 A C 2.491 179.961 177.584 -0.189 0.000 1.175 138 A CA 1.217 53.237 52.037 -0.028 0.000 0.627 138 A CB -0.738 18.320 19.000 0.097 0.000 0.815 138 A HN 0.152 nan 8.150 nan 0.000 0.443 139 V N 0.188 119.979 119.914 -0.205 0.000 2.332 139 V HA -0.293 3.828 4.120 0.002 0.000 0.248 139 V C 2.536 178.518 176.094 -0.186 0.000 1.055 139 V CA 2.376 64.516 62.300 -0.268 0.000 1.038 139 V CB -0.683 30.852 31.823 -0.479 0.000 0.651 139 V HN 0.793 nan 8.190 nan 0.000 0.450 140 E N 0.095 120.212 120.200 -0.138 0.000 2.110 140 E HA -0.286 4.065 4.350 0.002 0.000 0.193 140 E C 2.337 178.870 176.600 -0.111 0.000 0.988 140 E CA 1.301 57.644 56.400 -0.095 0.000 0.804 140 E CB -0.008 29.658 29.700 -0.056 0.000 0.745 140 E HN 0.406 nan 8.360 nan 0.000 0.458 141 R N 0.272 120.675 120.500 -0.162 0.000 2.090 141 R HA -0.091 4.250 4.340 0.002 0.000 0.228 141 R C 2.287 178.485 176.300 -0.170 0.000 1.110 141 R CA 1.542 57.522 56.100 -0.200 0.000 0.973 141 R CB -0.322 29.754 30.300 -0.374 0.000 0.869 141 R HN 0.256 nan 8.270 nan 0.000 0.440 142 V N -2.145 117.628 119.914 -0.235 0.000 2.951 142 V HA 0.096 4.217 4.120 0.002 0.000 0.255 142 V C 1.971 178.085 176.094 0.034 0.000 1.088 142 V CA 0.792 63.043 62.300 -0.082 0.000 1.109 142 V CB -0.462 31.221 31.823 -0.234 0.000 0.724 142 V HN 0.132 nan 8.190 nan 0.000 0.471 143 R N 1.665 122.135 120.500 -0.051 0.000 2.113 143 R HA -0.109 4.232 4.340 0.002 0.000 0.244 143 R C 0.197 176.467 176.300 -0.051 0.000 1.142 143 R CA 2.429 58.500 56.100 -0.048 0.000 0.953 143 R CB -1.995 28.266 30.300 -0.064 0.000 0.860 143 R HN 0.559 nan 8.270 nan 0.000 0.438 144 P HA -0.150 nan 4.420 nan 0.000 0.225 144 P C 0.626 177.828 177.300 -0.163 0.000 1.148 144 P CA 1.322 64.305 63.100 -0.196 0.000 0.779 144 P CB -0.042 31.457 31.700 -0.334 0.000 0.780 145 F N -0.502 119.457 119.950 0.014 0.000 2.789 145 F HA 0.152 4.680 4.527 0.002 0.000 0.300 145 F C 1.621 177.487 175.800 0.109 0.000 1.132 145 F CA 0.239 58.255 58.000 0.027 0.000 1.404 145 F CB -0.551 38.402 39.000 -0.078 0.000 1.114 145 F HN -0.254 nan 8.300 nan 0.000 0.584 146 L N 0.631 121.908 121.223 0.089 0.000 2.533 146 L HA 0.216 4.557 4.340 0.002 0.000 0.239 146 L C 1.650 178.285 176.870 -0.392 0.000 1.376 146 L CA -0.342 54.326 54.840 -0.286 0.000 1.240 146 L CB -0.545 41.385 42.059 -0.215 0.000 1.487 146 L HN 0.105 nan 8.230 nan 0.000 0.419 147 A N 0.666 123.338 122.820 -0.246 0.000 2.125 147 A HA -0.192 4.129 4.320 0.002 0.000 0.219 147 A C 1.679 179.134 177.584 -0.216 0.000 1.156 147 A CA 1.134 53.084 52.037 -0.145 0.000 0.671 147 A CB -0.496 18.507 19.000 0.004 0.000 0.794 147 A HN 0.754 nan 8.150 nan 0.000 0.459 148 Y N -2.790 117.462 120.300 -0.080 0.000 2.468 148 Y HA 0.704 5.254 4.550 0.002 0.000 0.268 148 Y C 0.672 176.460 175.900 -0.187 0.000 1.177 148 Y CA -0.999 56.953 58.100 -0.248 0.000 1.265 148 Y CB -1.021 37.394 38.460 -0.076 0.000 1.103 148 Y HN 0.258 nan 8.280 nan 0.000 0.522 149 A N 0.640 123.391 122.820 -0.116 0.000 2.347 149 A HA 0.751 5.072 4.320 0.002 0.000 0.301 149 A C 0.489 178.040 177.584 -0.055 0.000 1.163 149 A CA -0.478 51.556 52.037 -0.006 0.000 0.860 149 A CB 2.032 21.032 19.000 0.001 0.000 1.367 149 A HN 0.249 nan 8.150 nan 0.000 0.461 150 K N -0.873 119.515 120.400 -0.020 0.000 2.644 150 K HA 0.230 4.551 4.320 0.002 0.000 0.231 150 K C -0.011 176.582 176.600 -0.011 0.000 1.493 150 K CA -0.026 56.246 56.287 -0.026 0.000 0.836 150 K CB 0.222 32.710 32.500 -0.020 0.000 1.853 150 K HN 0.408 nan 8.250 nan 0.000 0.390 151 K N 2.197 122.599 120.400 0.004 0.000 2.316 151 K HA 0.222 4.543 4.320 0.002 0.000 0.289 151 K C -1.525 175.087 176.600 0.020 0.000 1.070 151 K CA -0.144 56.149 56.287 0.010 0.000 0.928 151 K CB 1.226 33.734 32.500 0.014 0.000 1.039 151 K HN 0.040 nan 8.250 nan 0.000 0.480 152 V N 5.824 125.747 119.914 0.016 0.000 2.407 152 V HA 0.386 4.507 4.120 0.002 0.000 0.291 152 V C -0.821 175.292 176.094 0.032 0.000 1.018 152 V CA -0.968 61.346 62.300 0.023 0.000 0.842 152 V CB 1.579 33.405 31.823 0.005 0.000 0.996 152 V HN 0.522 nan 8.190 nan 0.000 0.426 153 V N 4.030 123.972 119.914 0.047 0.000 2.448 153 V HA 0.380 4.501 4.120 0.002 0.000 0.295 153 V C -0.087 176.075 176.094 0.113 0.000 1.025 153 V CA -0.699 61.640 62.300 0.065 0.000 0.859 153 V CB 1.636 33.488 31.823 0.048 0.000 0.988 153 V HN 0.923 nan 8.190 nan 0.000 0.431 154 H N 3.929 122.998 119.070 -0.002 0.000 2.782 154 H HA 0.340 4.897 4.556 0.002 0.000 0.285 154 H C 0.687 176.015 175.328 -0.001 0.000 1.093 154 H CA -0.465 55.580 56.048 -0.005 0.000 1.410 154 H CB 1.687 31.446 29.762 -0.006 0.000 1.439 154 H HN 0.626 nan 8.280 nan 0.000 0.469 155 V N 1.910 121.880 119.914 0.094 0.000 3.621 155 V HA 0.515 4.636 4.120 0.002 0.000 0.285 155 V C 0.860 176.899 176.094 -0.092 0.000 1.346 155 V CA 0.636 62.922 62.300 -0.023 0.000 1.104 155 V CB 0.071 31.906 31.823 0.020 0.000 0.913 155 V HN 0.919 nan 8.190 nan 0.000 0.432 156 G N 0.410 109.123 108.800 -0.145 0.000 2.350 156 G HA2 0.265 4.226 3.960 0.002 0.000 0.276 156 G HA3 0.265 4.226 3.960 0.002 0.000 0.276 156 G C -3.392 171.533 174.900 0.042 0.000 1.313 156 G CA -0.123 44.905 45.100 -0.119 0.000 0.903 156 G HN 0.204 nan 8.290 nan 0.000 0.490 157 P HA 0.423 nan 4.420 nan 0.000 0.277 157 P C 0.447 177.808 177.300 0.103 0.000 1.276 157 P CA -0.233 62.927 63.100 0.100 0.000 0.788 157 P CB 0.586 32.324 31.700 0.063 0.000 1.114 158 V N 0.227 120.209 119.914 0.113 0.000 2.644 158 V HA 0.191 4.312 4.120 0.002 0.000 0.305 158 V C 1.860 178.028 176.094 0.124 0.000 1.053 158 V CA 2.191 64.575 62.300 0.140 0.000 1.186 158 V CB -0.789 31.139 31.823 0.174 0.000 0.895 158 V HN 1.120 nan 8.190 nan 0.000 0.490 159 G N 3.952 112.833 108.800 0.134 0.000 2.284 159 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 159 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 159 G C 1.008 175.971 174.900 0.105 0.000 1.009 159 G CA 0.410 45.602 45.100 0.154 0.000 0.625 159 G HN 1.308 nan 8.290 nan 0.000 0.501 160 A N 0.778 123.637 122.820 0.065 0.000 1.972 160 A HA 0.369 4.690 4.320 0.002 0.000 0.219 160 A C 2.723 180.329 177.584 0.036 0.000 1.169 160 A CA 2.370 54.437 52.037 0.049 0.000 0.635 160 A CB -0.963 18.058 19.000 0.035 0.000 0.810 160 A HN 1.646 nan 8.150 nan 0.000 0.446 161 G N -1.181 107.613 108.800 -0.010 0.000 2.404 161 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 161 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 161 G C 1.482 176.378 174.900 -0.007 0.000 1.174 161 G CA 1.038 46.111 45.100 -0.046 0.000 0.780 161 G HN 0.619 nan 8.290 nan 0.000 0.537 162 H N 0.974 120.095 119.070 0.085 0.000 2.387 162 H HA 0.010 4.567 4.556 0.002 0.000 0.299 162 H C 2.904 178.267 175.328 0.058 0.000 1.090 162 H CA 1.167 57.262 56.048 0.078 0.000 1.332 162 H CB -0.607 29.210 29.762 0.092 0.000 1.386 162 H HN 0.381 nan 8.280 nan 0.000 0.516 163 A N 0.618 123.539 122.820 0.168 0.000 1.877 163 A HA -0.110 4.211 4.320 0.002 0.000 0.216 163 A C 2.853 180.484 177.584 0.078 0.000 1.186 163 A CA 1.694 53.794 52.037 0.104 0.000 0.620 163 A CB -0.849 18.198 19.000 0.078 0.000 0.822 163 A HN 0.226 nan 8.150 nan 0.000 0.443 164 V N 0.358 120.312 119.914 0.067 0.000 2.407 164 V HA -0.233 3.888 4.120 0.002 0.000 0.248 164 V C 2.575 178.703 176.094 0.057 0.000 1.055 164 V CA 2.418 64.749 62.300 0.052 0.000 1.049 164 V CB -0.637 31.211 31.823 0.041 0.000 0.662 164 V HN 0.657 nan 8.190 nan 0.000 0.455 165 K N 1.399 121.843 120.400 0.075 0.000 2.026 165 K HA -0.097 4.224 4.320 0.002 0.000 0.208 165 K C 2.065 178.705 176.600 0.066 0.000 1.048 165 K CA 1.880 58.211 56.287 0.073 0.000 0.929 165 K CB -0.790 31.774 32.500 0.107 0.000 0.713 165 K HN 0.352 nan 8.250 nan 0.000 0.439 166 A N 0.972 123.838 122.820 0.078 0.000 1.883 166 A HA -0.123 4.198 4.320 0.002 0.000 0.217 166 A C 2.111 179.721 177.584 0.044 0.000 1.186 166 A CA 1.708 53.781 52.037 0.060 0.000 0.624 166 A CB -0.622 18.413 19.000 0.058 0.000 0.822 166 A HN 0.325 nan 8.150 nan 0.000 0.444 167 I N 0.463 121.059 120.570 0.044 0.000 2.252 167 I HA -0.203 3.968 4.170 0.002 0.000 0.245 167 I C 2.220 178.358 176.117 0.036 0.000 1.102 167 I CA 1.874 63.195 61.300 0.036 0.000 1.385 167 I CB -1.764 36.258 38.000 0.035 0.000 1.064 167 I HN 0.535 nan 8.210 nan 0.000 0.414 168 N N 1.614 120.336 118.700 0.037 0.000 2.069 168 N HA -0.230 4.511 4.740 0.002 0.000 0.191 168 N C 1.522 177.054 175.510 0.036 0.000 1.031 168 N CA 1.815 54.886 53.050 0.035 0.000 0.852 168 N CB -0.122 38.383 38.487 0.031 0.000 1.018 168 N HN 0.185 nan 8.380 nan 0.000 0.423 169 N N -0.417 118.305 118.700 0.036 0.000 2.309 169 N HA 0.042 4.783 4.740 0.002 0.000 0.182 169 N C 1.321 176.842 175.510 0.018 0.000 1.018 169 N CA 0.983 54.058 53.050 0.041 0.000 0.876 169 N CB -0.323 38.201 38.487 0.062 0.000 0.972 169 N HN 0.431 nan 8.380 nan 0.000 0.434 170 A N 0.348 123.177 122.820 0.014 0.000 1.929 170 A HA -0.005 4.316 4.320 0.002 0.000 0.216 170 A C 2.095 179.695 177.584 0.027 0.000 1.176 170 A CA 0.771 52.808 52.037 0.001 0.000 0.628 170 A CB -0.495 18.513 19.000 0.013 0.000 0.816 170 A HN 0.210 nan 8.150 nan 0.000 0.444 171 L N -0.456 120.793 121.223 0.042 0.000 2.056 171 L HA -0.114 4.227 4.340 0.002 0.000 0.207 171 L C 2.593 179.511 176.870 0.080 0.000 1.078 171 L CA 0.778 55.654 54.840 0.060 0.000 0.749 171 L CB -0.602 41.490 42.059 0.054 0.000 0.901 171 L HN 0.430 nan 8.230 nan 0.000 0.433 172 L N 0.733 122.002 121.223 0.076 0.000 2.012 172 L HA -0.215 4.126 4.340 0.002 0.000 0.210 172 L C 2.686 179.637 176.870 0.134 0.000 1.073 172 L CA 2.341 57.245 54.840 0.108 0.000 0.748 172 L CB -0.898 41.231 42.059 0.115 0.000 0.891 172 L HN 0.231 nan 8.230 nan 0.000 0.431 173 A N -0.357 122.496 122.820 0.055 0.000 1.883 173 A HA -0.177 4.144 4.320 0.002 0.000 0.217 173 A C 2.344 180.112 177.584 0.307 0.000 1.186 173 A CA 2.221 54.248 52.037 -0.018 0.000 0.624 173 A CB -1.020 17.712 19.000 -0.446 0.000 0.822 173 A HN 0.357 nan 8.150 nan 0.000 0.444 174 V N 0.983 121.028 119.914 0.217 0.000 2.295 174 V HA -0.283 3.838 4.120 0.002 0.000 0.246 174 V C 2.350 178.604 176.094 0.267 0.000 1.049 174 V CA 2.238 64.691 62.300 0.255 0.000 1.024 174 V CB -1.073 30.842 31.823 0.154 0.000 0.648 174 V HN 0.575 nan 8.190 nan 0.000 0.447 175 N N 0.217 119.035 118.700 0.197 0.000 2.069 175 N HA -0.175 4.566 4.740 0.002 0.000 0.191 175 N C 1.645 177.269 175.510 0.190 0.000 1.031 175 N CA 1.537 54.687 53.050 0.165 0.000 0.852 175 N CB -0.702 37.859 38.487 0.124 0.000 1.018 175 N HN 0.395 nan 8.380 nan 0.000 0.423 176 L N 0.343 121.709 121.223 0.237 0.000 2.017 176 L HA -0.076 4.265 4.340 0.002 0.000 0.208 176 L C 2.158 179.182 176.870 0.256 0.000 1.073 176 L CA 1.564 56.546 54.840 0.237 0.000 0.745 176 L CB -0.718 41.517 42.059 0.292 0.000 0.894 176 L HN 0.345 nan 8.230 nan 0.000 0.432 177 W N 0.304 121.723 121.300 0.200 0.000 2.381 177 W HA -0.160 4.501 4.660 0.002 0.000 0.301 177 W C 2.233 178.797 176.519 0.074 0.000 1.205 177 W CA 2.011 59.416 57.345 0.101 0.000 1.285 177 W CB -0.317 29.192 29.460 0.082 0.000 1.133 177 W HN 0.366 nan 8.180 nan 0.000 0.521 178 A N 0.976 123.989 122.820 0.321 0.000 1.902 178 A HA -0.084 4.237 4.320 0.002 0.000 0.217 178 A C 2.186 179.808 177.584 0.064 0.000 1.181 178 A CA 2.657 54.812 52.037 0.198 0.000 0.623 178 A CB -1.280 17.835 19.000 0.191 0.000 0.818 178 A HN 0.276 nan 8.150 nan 0.000 0.443 179 A N -0.427 122.428 122.820 0.058 0.000 1.902 179 A HA 0.109 4.430 4.320 0.002 0.000 0.217 179 A C 2.416 179.972 177.584 -0.047 0.000 1.181 179 A CA 1.957 54.004 52.037 0.016 0.000 0.623 179 A CB -1.404 17.614 19.000 0.030 0.000 0.818 179 A HN 0.729 nan 8.150 nan 0.000 0.443 180 G N -0.453 108.278 108.800 -0.115 0.000 2.446 180 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 180 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 180 G C 1.434 176.201 174.900 -0.221 0.000 1.168 180 G CA 1.037 46.006 45.100 -0.217 0.000 0.771 180 G HN 0.653 nan 8.290 nan 0.000 0.551 181 E N 0.042 120.096 120.200 -0.242 0.000 2.058 181 E HA -0.079 4.272 4.350 0.002 0.000 0.194 181 E C 2.786 179.355 176.600 -0.051 0.000 0.997 181 E CA 0.755 57.076 56.400 -0.132 0.000 0.801 181 E CB -0.351 29.328 29.700 -0.035 0.000 0.746 181 E HN 0.396 nan 8.360 nan 0.000 0.450 182 G N 1.075 109.858 108.800 -0.029 0.000 2.402 182 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 182 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 182 G C 1.582 176.471 174.900 -0.017 0.000 1.162 182 G CA 0.384 45.479 45.100 -0.008 0.000 0.777 182 G HN 0.075 nan 8.290 nan 0.000 0.539 183 L N 0.155 121.360 121.223 -0.031 0.000 2.093 183 L HA 0.014 4.355 4.340 0.002 0.000 0.208 183 L C 2.710 179.561 176.870 -0.032 0.000 1.085 183 L CA 0.224 55.046 54.840 -0.030 0.000 0.755 183 L CB -0.358 41.678 42.059 -0.037 0.000 0.904 183 L HN 0.156 nan 8.230 nan 0.000 0.435 184 L N 0.382 121.577 121.223 -0.046 0.000 2.046 184 L HA -0.202 4.139 4.340 0.002 0.000 0.208 184 L C 2.674 179.535 176.870 -0.016 0.000 1.077 184 L CA 2.309 57.127 54.840 -0.037 0.000 0.747 184 L CB -0.951 41.077 42.059 -0.052 0.000 0.896 184 L HN 0.242 nan 8.230 nan 0.000 0.432 185 A N -0.065 122.748 122.820 -0.012 0.000 1.902 185 A HA -0.187 4.134 4.320 0.002 0.000 0.217 185 A C 2.298 179.881 177.584 -0.002 0.000 1.181 185 A CA 1.636 53.672 52.037 -0.001 0.000 0.623 185 A CB -0.616 18.386 19.000 0.004 0.000 0.818 185 A HN 0.517 nan 8.150 nan 0.000 0.443 186 L N -0.660 120.560 121.223 -0.005 0.000 2.056 186 L HA -0.142 4.199 4.340 0.002 0.000 0.207 186 L C 2.526 179.393 176.870 -0.005 0.000 1.078 186 L CA 1.011 55.849 54.840 -0.003 0.000 0.749 186 L CB -0.595 41.461 42.059 -0.004 0.000 0.901 186 L HN 0.237 nan 8.230 nan 0.000 0.433 187 V N -0.365 119.544 119.914 -0.008 0.000 2.343 187 V HA -0.253 3.868 4.120 0.002 0.000 0.247 187 V C 2.594 178.686 176.094 -0.003 0.000 1.051 187 V CA 1.471 63.767 62.300 -0.007 0.000 1.036 187 V CB -0.518 31.299 31.823 -0.011 0.000 0.654 187 V HN 0.344 nan 8.190 nan 0.000 0.451 188 K N 0.668 121.067 120.400 -0.002 0.000 2.209 188 K HA -0.161 4.160 4.320 0.002 0.000 0.204 188 K C 1.994 178.595 176.600 0.002 0.000 1.048 188 K CA 1.430 57.718 56.287 0.002 0.000 0.940 188 K CB -0.306 32.197 32.500 0.005 0.000 0.729 188 K HN 0.833 nan 8.250 nan 0.000 0.451 189 Q N -1.434 118.367 119.800 0.001 0.000 2.246 189 Q HA 0.207 4.548 4.340 0.002 0.000 0.202 189 Q C 0.647 176.647 176.000 0.001 0.000 0.883 189 Q CA 0.566 56.370 55.803 0.002 0.000 0.952 189 Q CB 0.419 29.158 28.738 0.002 0.000 1.078 189 Q HN 0.172 nan 8.270 nan 0.000 0.493 190 G N -0.062 108.738 108.800 -0.000 0.000 2.176 190 G HA2 -0.232 3.729 3.960 0.002 0.000 0.232 190 G HA3 -0.232 3.729 3.960 0.002 0.000 0.232 190 G C 0.023 174.921 174.900 -0.002 0.000 0.986 190 G CA -0.044 45.055 45.100 -0.001 0.000 0.643 190 G HN 0.257 nan 8.290 nan 0.000 0.522 191 V N 1.655 121.567 119.914 -0.002 0.000 2.530 191 V HA 0.576 4.697 4.120 0.002 0.000 0.282 191 V C 1.322 177.412 176.094 -0.006 0.000 1.048 191 V CA 0.407 62.705 62.300 -0.003 0.000 0.997 191 V CB 1.588 33.410 31.823 -0.003 0.000 0.987 191 V HN 0.629 nan 8.190 nan 0.000 0.477 192 S N 4.055 119.751 115.700 -0.006 0.000 2.525 192 S HA 0.220 4.691 4.470 0.002 0.000 0.285 192 S C 1.384 175.978 174.600 -0.011 0.000 1.283 192 S CA -0.011 58.184 58.200 -0.008 0.000 1.072 192 S CB 0.917 64.112 63.200 -0.008 0.000 0.867 192 S HN 0.994 nan 8.310 nan 0.000 0.492 193 A N 4.367 127.179 122.820 -0.014 0.000 1.933 193 A HA -0.084 4.237 4.320 0.002 0.000 0.218 193 A C 2.032 179.605 177.584 -0.019 0.000 1.175 193 A CA 1.735 53.761 52.037 -0.018 0.000 0.628 193 A CB -0.772 18.214 19.000 -0.024 0.000 0.814 193 A HN 0.979 nan 8.150 nan 0.000 0.444 194 E N -0.484 119.705 120.200 -0.019 0.000 2.077 194 E HA -0.236 4.115 4.350 0.002 0.000 0.193 194 E C 1.944 178.536 176.600 -0.013 0.000 0.989 194 E CA 1.496 57.886 56.400 -0.018 0.000 0.800 194 E CB -0.044 29.646 29.700 -0.018 0.000 0.746 194 E HN 0.403 nan 8.360 nan 0.000 0.452 195 K N 0.314 120.708 120.400 -0.010 0.000 2.057 195 K HA -0.030 4.291 4.320 0.002 0.000 0.206 195 K C 1.795 178.392 176.600 -0.006 0.000 1.050 195 K CA 1.233 57.516 56.287 -0.007 0.000 0.935 195 K CB -0.404 32.093 32.500 -0.005 0.000 0.715 195 K HN 0.213 nan 8.250 nan 0.000 0.439 196 A N 0.370 123.186 122.820 -0.006 0.000 1.908 196 A HA -0.146 4.175 4.320 0.002 0.000 0.218 196 A C 2.121 179.703 177.584 -0.004 0.000 1.181 196 A CA 1.464 53.498 52.037 -0.005 0.000 0.627 196 A CB -0.645 18.351 19.000 -0.006 0.000 0.818 196 A HN 0.251 nan 8.150 nan 0.000 0.445 197 L N -1.033 120.185 121.223 -0.007 0.000 2.156 197 L HA -0.124 4.217 4.340 0.002 0.000 0.208 197 L C 2.571 179.439 176.870 -0.004 0.000 1.095 197 L CA 1.412 56.249 54.840 -0.006 0.000 0.770 197 L CB -0.334 41.718 42.059 -0.012 0.000 0.914 197 L HN 0.619 nan 8.230 nan 0.000 0.439 198 E N 0.071 120.268 120.200 -0.005 0.000 2.110 198 E HA -0.192 4.159 4.350 0.002 0.000 0.193 198 E C 2.124 178.724 176.600 0.000 0.000 0.988 198 E CA 1.378 57.777 56.400 -0.003 0.000 0.804 198 E CB 0.195 29.893 29.700 -0.004 0.000 0.745 198 E HN 0.257 nan 8.360 nan 0.000 0.458 199 V N 1.085 120.999 119.914 0.001 0.000 2.255 199 V HA -0.233 3.888 4.120 0.002 0.000 0.243 199 V C 2.417 178.515 176.094 0.005 0.000 1.038 199 V CA 1.662 63.964 62.300 0.003 0.000 1.008 199 V CB -0.398 31.427 31.823 0.003 0.000 0.645 199 V HN 0.327 nan 8.190 nan 0.000 0.449 200 I N 0.844 121.417 120.570 0.006 0.000 2.194 200 I HA -0.264 3.907 4.170 0.002 0.000 0.246 200 I C 2.031 178.155 176.117 0.011 0.000 1.093 200 I CA 1.527 62.833 61.300 0.009 0.000 1.355 200 I CB -0.495 37.511 38.000 0.009 0.000 1.046 200 I HN 0.365 nan 8.210 nan 0.000 0.413 201 N N 0.766 119.471 118.700 0.008 0.000 2.571 201 N HA 0.003 4.744 4.740 0.002 0.000 0.189 201 N C 1.023 176.538 175.510 0.009 0.000 1.154 201 N CA 0.929 53.985 53.050 0.009 0.000 0.907 201 N CB 0.227 38.718 38.487 0.006 0.000 0.977 201 N HN 0.347 nan 8.380 nan 0.000 0.449 202 A N -1.013 121.812 122.820 0.008 0.000 2.571 202 A HA 0.410 4.731 4.320 0.002 0.000 0.274 202 A C 0.486 178.076 177.584 0.009 0.000 1.196 202 A CA -0.262 51.779 52.037 0.008 0.000 0.957 202 A CB 0.508 19.511 19.000 0.006 0.000 1.150 202 A HN 0.023 nan 8.150 nan 0.000 0.539 203 S N -1.084 114.623 115.700 0.011 0.000 2.810 203 S HA 0.385 4.856 4.470 0.002 0.000 0.315 203 S C 1.372 175.981 174.600 0.015 0.000 1.138 203 S CA 0.125 58.332 58.200 0.012 0.000 0.889 203 S CB 1.491 64.698 63.200 0.012 0.000 1.236 203 S HN 0.615 nan 8.310 nan 0.000 0.548 204 S N 0.338 116.048 115.700 0.016 0.000 2.442 204 S HA -0.034 4.437 4.470 0.002 0.000 0.236 204 S C 1.537 176.150 174.600 0.023 0.000 1.007 204 S CA 1.044 59.256 58.200 0.019 0.000 0.965 204 S CB -0.760 62.451 63.200 0.018 0.000 0.773 204 S HN 0.886 nan 8.310 nan 0.000 0.504 205 G N 2.119 110.934 108.800 0.023 0.000 2.985 205 G HA2 0.118 4.079 3.960 0.002 0.000 0.209 205 G HA3 0.118 4.079 3.960 0.002 0.000 0.209 205 G C 0.520 175.439 174.900 0.030 0.000 1.165 205 G CA -0.669 44.448 45.100 0.029 0.000 0.776 205 G HN 0.755 nan 8.290 nan 0.000 0.541 206 R N 0.324 120.840 120.500 0.026 0.000 2.643 206 R HA 0.472 4.813 4.340 0.002 0.000 0.270 206 R C -0.349 175.971 176.300 0.033 0.000 1.061 206 R CA 0.276 56.393 56.100 0.027 0.000 1.107 206 R CB 0.496 30.809 30.300 0.022 0.000 0.999 206 R HN 0.131 nan 8.270 nan 0.000 0.460 207 S N 0.004 115.726 115.700 0.037 0.000 2.625 207 S HA 0.115 4.587 4.470 0.002 0.000 0.271 207 S C 0.161 174.787 174.600 0.044 0.000 1.161 207 S CA -0.665 57.562 58.200 0.045 0.000 0.820 207 S CB 1.464 64.699 63.200 0.058 0.000 1.137 207 S HN 0.788 nan 8.310 nan 0.000 0.470 208 N N 1.018 119.747 118.700 0.049 0.000 2.205 208 N HA -0.104 4.637 4.740 0.002 0.000 0.186 208 N C 1.778 177.322 175.510 0.057 0.000 1.015 208 N CA 2.190 55.270 53.050 0.049 0.000 0.862 208 N CB -0.584 37.936 38.487 0.054 0.000 0.986 208 N HN 0.778 nan 8.380 nan 0.000 0.429 209 A N -0.491 122.371 122.820 0.070 0.000 1.877 209 A HA -0.158 4.163 4.320 0.002 0.000 0.216 209 A C 2.370 179.982 177.584 0.046 0.000 1.186 209 A CA 2.429 54.511 52.037 0.075 0.000 0.620 209 A CB -1.523 17.537 19.000 0.099 0.000 0.822 209 A HN 0.626 nan 8.150 nan 0.000 0.443 210 T N -2.370 112.208 114.554 0.039 0.000 2.985 210 T HA -0.010 4.341 4.350 0.002 0.000 0.266 210 T C 1.514 176.222 174.700 0.013 0.000 1.076 210 T CA 1.350 63.463 62.100 0.021 0.000 1.135 210 T CB -0.218 68.663 68.868 0.021 0.000 0.890 210 T HN 0.629 nan 8.240 nan 0.000 0.480 211 E N 1.437 121.649 120.200 0.020 0.000 2.086 211 E HA 0.063 4.414 4.350 0.002 0.000 0.190 211 E C 1.500 178.107 176.600 0.012 0.000 0.975 211 E CA 0.719 57.128 56.400 0.014 0.000 0.813 211 E CB 0.103 29.814 29.700 0.019 0.000 0.768 211 E HN 0.474 nan 8.360 nan 0.000 0.457 212 N N -0.579 118.133 118.700 0.020 0.000 2.159 212 N HA 0.177 4.918 4.740 0.002 0.000 0.217 212 N C 1.093 176.616 175.510 0.022 0.000 1.223 212 N CA 0.196 53.259 53.050 0.021 0.000 0.896 212 N CB 1.383 39.889 38.487 0.031 0.000 1.064 212 N HN 0.103 nan 8.380 nan 0.000 0.518 213 L N -0.224 121.010 121.223 0.018 0.000 2.588 213 L HA 0.338 4.679 4.340 0.002 0.000 0.194 213 L C 1.855 178.700 176.870 -0.042 0.000 1.070 213 L CA 0.155 54.999 54.840 0.006 0.000 0.852 213 L CB 0.091 42.171 42.059 0.035 0.000 1.199 213 L HN -0.109 nan 8.230 nan 0.000 0.486 214 I N 0.894 121.442 120.570 -0.037 0.000 2.179 214 I HA -0.172 3.999 4.170 0.002 0.000 0.242 214 I C -0.565 175.495 176.117 -0.094 0.000 1.088 214 I CA 1.535 62.794 61.300 -0.068 0.000 1.357 214 I CB -1.208 36.768 38.000 -0.040 0.000 1.051 214 I HN 0.184 nan 8.210 nan 0.000 0.409 215 P HA -0.154 nan 4.420 nan 0.000 0.216 215 P C 1.389 178.636 177.300 -0.087 0.000 1.153 215 P CA 1.335 64.395 63.100 -0.066 0.000 0.848 215 P CB 0.044 31.721 31.700 -0.039 0.000 0.787 216 Q N -1.013 118.740 119.800 -0.078 0.000 2.187 216 Q HA -0.004 4.337 4.340 0.002 0.000 0.199 216 Q C 2.069 177.988 176.000 -0.135 0.000 0.957 216 Q CA 1.353 57.107 55.803 -0.081 0.000 0.857 216 Q CB -0.299 28.413 28.738 -0.044 0.000 0.929 216 Q HN 0.271 nan 8.270 nan 0.000 0.453 217 R N -1.134 119.251 120.500 -0.192 0.000 2.191 217 R HA 0.188 4.529 4.340 0.002 0.000 0.196 217 R C 1.879 177.749 176.300 -0.718 0.000 0.991 217 R CA 0.586 56.485 56.100 -0.335 0.000 1.075 217 R CB 0.327 30.489 30.300 -0.230 0.000 1.040 217 R HN 0.039 nan 8.270 nan 0.000 0.526 218 V N 1.028 120.601 119.914 -0.567 0.000 2.374 218 V HA -0.089 4.032 4.120 0.002 0.000 0.241 218 V C 1.968 177.838 176.094 -0.374 0.000 1.034 218 V CA 1.058 62.970 62.300 -0.647 0.000 1.037 218 V CB -0.270 31.390 31.823 -0.272 0.000 0.682 218 V HN 0.063 nan 8.190 nan 0.000 0.463 219 L N 1.232 122.325 121.223 -0.217 0.000 2.131 219 L HA -0.145 4.196 4.340 0.002 0.000 0.210 219 L C 2.661 179.456 176.870 -0.125 0.000 1.092 219 L CA 2.535 57.297 54.840 -0.130 0.000 0.759 219 L CB -1.216 40.790 42.059 -0.090 0.000 0.903 219 L HN 0.642 nan 8.230 nan 0.000 0.435 220 T N -4.821 109.634 114.554 -0.166 0.000 3.067 220 T HA -0.037 4.314 4.350 0.002 0.000 0.261 220 T C 1.097 175.723 174.700 -0.123 0.000 1.110 220 T CA -0.055 61.970 62.100 -0.125 0.000 1.113 220 T CB 0.028 68.824 68.868 -0.119 0.000 0.917 220 T HN 0.209 nan 8.240 nan 0.000 0.499 221 R N -0.357 120.015 120.500 -0.214 0.000 3.989 221 R HA -0.180 4.161 4.340 0.002 0.000 0.377 221 R C 1.377 177.664 176.300 -0.022 0.000 1.158 221 R CA 0.929 56.975 56.100 -0.091 0.000 1.035 221 R CB -2.536 27.798 30.300 0.058 0.000 1.557 221 R HN 0.657 nan 8.270 nan 0.000 0.551 222 A N 0.412 123.138 122.820 -0.157 0.000 1.898 222 A HA 0.081 4.402 4.320 0.002 0.000 0.216 222 A C 0.715 178.340 177.584 0.068 0.000 1.181 222 A CA 1.076 53.088 52.037 -0.042 0.000 0.620 222 A CB -0.393 18.565 19.000 -0.070 0.000 0.819 222 A HN 0.323 nan 8.150 nan 0.000 0.442 223 F N -0.426 119.520 119.950 -0.008 0.000 2.783 223 F HA -0.134 4.394 4.527 0.002 0.000 0.222 223 F C -1.755 174.051 175.800 0.011 0.000 1.028 223 F CA 0.156 58.152 58.000 -0.006 0.000 0.862 223 F CB -1.805 37.185 39.000 -0.017 0.000 0.744 223 F HN 0.263 nan 8.300 nan 0.000 0.850 224 P HA 0.136 nan 4.420 nan 0.000 0.271 224 P C -0.251 177.132 177.300 0.140 0.000 1.218 224 P CA -0.414 62.752 63.100 0.111 0.000 0.780 224 P CB 1.210 32.953 31.700 0.072 0.000 0.901 225 K N 1.727 122.198 120.400 0.117 0.000 2.284 225 K HA 0.283 4.604 4.320 0.002 0.000 0.287 225 K C 0.732 177.413 176.600 0.136 0.000 1.081 225 K CA 0.155 56.519 56.287 0.127 0.000 0.910 225 K CB -0.381 32.171 32.500 0.087 0.000 1.088 225 K HN 0.570 nan 8.250 nan 0.000 0.478 226 T N 1.088 115.760 114.554 0.197 0.000 2.992 226 T HA 0.264 4.615 4.350 0.002 0.000 0.255 226 T C -0.465 174.396 174.700 0.267 0.000 0.938 226 T CA -0.299 61.918 62.100 0.194 0.000 0.895 226 T CB -0.101 68.877 68.868 0.184 0.000 1.221 226 T HN 0.287 nan 8.240 nan 0.000 0.512 227 F N 2.700 122.703 119.950 0.088 0.000 2.831 227 F HA 0.766 5.293 4.527 0.001 0.000 0.346 227 F C -0.463 175.369 175.800 0.054 0.000 1.224 227 F CA -1.935 56.050 58.000 -0.025 0.000 1.048 227 F CB 0.980 39.793 39.000 -0.312 0.000 1.339 227 F HN 0.337 nan 8.300 nan 0.000 0.514 228 A N 5.172 127.919 122.820 -0.123 0.000 2.546 228 A HA 0.220 4.541 4.320 0.002 0.000 0.243 228 A C 1.126 178.466 177.584 -0.407 0.000 1.063 228 A CA 0.035 51.958 52.037 -0.189 0.000 0.757 228 A CB 0.139 19.086 19.000 -0.090 0.000 0.991 228 A HN 1.086 nan 8.150 nan 0.000 0.503 229 L N 3.794 124.913 121.223 -0.173 0.000 2.079 229 L HA -0.046 4.295 4.340 0.002 0.000 0.210 229 L C 2.241 179.027 176.870 -0.140 0.000 1.081 229 L CA 2.823 57.597 54.840 -0.110 0.000 0.752 229 L CB -0.969 41.099 42.059 0.015 0.000 0.896 229 L HN 0.776 nan 8.230 nan 0.000 0.433 230 G N -0.583 108.149 108.800 -0.114 0.000 2.432 230 G HA2 -0.219 3.742 3.960 0.002 0.000 0.219 230 G HA3 -0.219 3.742 3.960 0.002 0.000 0.219 230 G C 1.582 176.417 174.900 -0.108 0.000 1.135 230 G CA 1.053 46.105 45.100 -0.079 0.000 0.767 230 G HN 0.458 nan 8.290 nan 0.000 0.550 231 L N -0.514 120.589 121.223 -0.200 0.000 2.179 231 L HA 0.091 4.432 4.340 0.002 0.000 0.208 231 L C 2.602 179.370 176.870 -0.171 0.000 1.096 231 L CA 0.164 54.917 54.840 -0.145 0.000 0.779 231 L CB -0.289 41.729 42.059 -0.069 0.000 0.922 231 L HN 0.216 nan 8.230 nan 0.000 0.443 232 L N -0.444 120.519 121.223 -0.433 0.000 2.056 232 L HA -0.125 4.216 4.340 0.002 0.000 0.207 232 L C 2.334 179.135 176.870 -0.114 0.000 1.078 232 L CA 1.619 56.317 54.840 -0.237 0.000 0.749 232 L CB -0.363 41.512 42.059 -0.307 0.000 0.901 232 L HN -0.089 nan 8.230 nan 0.000 0.433 233 V N 0.350 120.209 119.914 -0.091 0.000 2.407 233 V HA -0.267 3.854 4.120 0.002 0.000 0.248 233 V C 2.735 178.814 176.094 -0.024 0.000 1.055 233 V CA 1.934 64.214 62.300 -0.033 0.000 1.049 233 V CB -0.897 30.929 31.823 0.005 0.000 0.662 233 V HN 0.524 nan 8.190 nan 0.000 0.455 234 K N 0.302 120.688 120.400 -0.023 0.000 2.063 234 K HA -0.242 4.079 4.320 0.002 0.000 0.208 234 K C 1.768 178.371 176.600 0.006 0.000 1.048 234 K CA 2.118 58.401 56.287 -0.006 0.000 0.928 234 K CB -0.497 32.005 32.500 0.002 0.000 0.713 234 K HN 0.451 nan 8.250 nan 0.000 0.442 235 D N 1.123 121.539 120.400 0.025 0.000 2.117 235 D HA -0.137 4.504 4.640 0.002 0.000 0.197 235 D C 2.150 178.458 176.300 0.013 0.000 0.987 235 D CA 0.862 54.887 54.000 0.042 0.000 0.829 235 D CB -0.198 40.658 40.800 0.093 0.000 0.961 235 D HN 0.231 nan 8.370 nan 0.000 0.460 236 L N 0.648 121.863 121.223 -0.014 0.000 2.131 236 L HA -0.095 4.246 4.340 0.002 0.000 0.210 236 L C 2.559 179.424 176.870 -0.008 0.000 1.092 236 L CA 1.294 56.120 54.840 -0.024 0.000 0.759 236 L CB -0.607 41.422 42.059 -0.050 0.000 0.903 236 L HN 0.084 nan 8.230 nan 0.000 0.435 237 G N 0.192 108.987 108.800 -0.007 0.000 2.422 237 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 237 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 237 G C 1.575 176.473 174.900 -0.005 0.000 1.146 237 G CA 0.552 45.648 45.100 -0.007 0.000 0.769 237 G HN 0.303 nan 8.290 nan 0.000 0.547 238 I N 1.488 122.057 120.570 -0.001 0.000 2.315 238 I HA 0.024 4.195 4.170 0.002 0.000 0.248 238 I C 2.342 178.467 176.117 0.013 0.000 1.117 238 I CA 0.197 61.499 61.300 0.003 0.000 1.404 238 I CB -0.338 37.666 38.000 0.007 0.000 1.071 238 I HN 0.204 nan 8.210 nan 0.000 0.419 242 V N 2.164 122.088 119.914 0.017 0.000 2.358 242 V HA -0.006 4.115 4.120 0.002 0.000 0.246 242 V C 2.772 178.876 176.094 0.018 0.000 1.047 242 V CA 1.823 64.137 62.300 0.022 0.000 1.035 242 V CB -0.509 31.331 31.823 0.030 0.000 0.658 242 V HN 0.350 nan 8.190 nan 0.000 0.452 243 L N -0.247 120.985 121.223 0.015 0.000 2.201 243 L HA -0.137 4.204 4.340 0.002 0.000 0.212 243 L C 2.052 178.928 176.870 0.010 0.000 1.105 243 L CA 1.130 55.978 54.840 0.013 0.000 0.775 243 L CB -0.650 41.416 42.059 0.012 0.000 0.913 243 L HN 0.330 nan 8.230 nan 0.000 0.440 244 D N 0.212 120.617 120.400 0.008 0.000 2.348 244 D HA -0.074 4.567 4.640 0.002 0.000 0.216 244 D C 2.092 178.396 176.300 0.006 0.000 0.970 244 D CA 0.994 54.997 54.000 0.005 0.000 0.889 244 D CB -0.048 40.754 40.800 0.002 0.000 0.912 244 D HN 0.292 nan 8.370 nan 0.000 0.524 245 G N 0.760 109.565 108.800 0.009 0.000 2.446 245 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 245 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 245 G C 1.654 176.558 174.900 0.008 0.000 1.168 245 G CA 0.991 46.097 45.100 0.009 0.000 0.771 245 G HN 0.272 nan 8.290 nan 0.000 0.551 246 E N -0.628 119.577 120.200 0.008 0.000 2.434 246 E HA 0.127 4.478 4.350 0.002 0.000 0.207 246 E C 1.050 177.654 176.600 0.006 0.000 0.929 246 E CA -0.014 56.390 56.400 0.007 0.000 1.001 246 E CB -0.041 29.664 29.700 0.008 0.000 1.016 246 E HN 0.248 nan 8.360 nan 0.000 0.502 247 K N -0.097 120.307 120.400 0.007 0.000 3.071 247 K HA -0.203 4.119 4.320 0.002 0.000 0.265 247 K C -0.345 176.259 176.600 0.007 0.000 1.060 247 K CA 0.364 56.654 56.287 0.006 0.000 0.767 247 K CB -2.216 30.287 32.500 0.004 0.000 1.241 247 K HN 0.294 nan 8.250 nan 0.000 0.486 248 A N 1.176 124.001 122.820 0.008 0.000 2.425 248 A HA 0.353 4.674 4.320 0.002 0.000 0.242 248 A C -1.961 175.629 177.584 0.009 0.000 1.077 248 A CA -0.928 51.114 52.037 0.008 0.000 0.781 248 A CB -0.047 18.959 19.000 0.010 0.000 1.020 248 A HN -0.006 nan 8.150 nan 0.000 0.494 249 P HA 0.088 nan 4.420 nan 0.000 0.258 249 P C -0.495 176.812 177.300 0.012 0.000 1.187 249 P CA 0.793 63.899 63.100 0.010 0.000 0.767 249 P CB 0.448 32.154 31.700 0.010 0.000 0.770 250 S N 5.208 120.916 115.700 0.012 0.000 2.399 250 S HA 0.174 4.645 4.470 0.002 0.000 0.198 250 S C -1.439 173.170 174.600 0.014 0.000 1.294 250 S CA -0.763 57.446 58.200 0.015 0.000 1.237 250 S CB 0.581 63.789 63.200 0.014 0.000 1.286 250 S HN 0.452 nan 8.310 nan 0.000 0.404 251 P HA -0.131 nan 4.420 nan 0.000 0.215 251 P C 1.348 178.658 177.300 0.016 0.000 1.153 251 P CA 0.970 64.078 63.100 0.013 0.000 0.853 251 P CB 0.103 31.812 31.700 0.014 0.000 0.788 252 L N -1.056 120.182 121.223 0.024 0.000 2.027 252 L HA -0.101 4.240 4.340 0.002 0.000 0.206 252 L C 2.914 179.801 176.870 0.029 0.000 1.074 252 L CA 1.263 56.122 54.840 0.032 0.000 0.745 252 L CB -0.973 41.112 42.059 0.044 0.000 0.898 252 L HN -0.081 nan 8.230 nan 0.000 0.433 253 L N -0.805 120.434 121.223 0.028 0.000 2.141 253 L HA -0.132 4.209 4.340 0.002 0.000 0.209 253 L C 2.937 179.815 176.870 0.013 0.000 1.094 253 L CA 0.663 55.518 54.840 0.025 0.000 0.763 253 L CB -0.507 41.566 42.059 0.024 0.000 0.908 253 L HN 0.262 nan 8.230 nan 0.000 0.437 254 R N 0.033 120.538 120.500 0.009 0.000 2.066 254 R HA -0.138 4.203 4.340 0.002 0.000 0.232 254 R C 2.170 178.464 176.300 -0.009 0.000 1.131 254 R CA 1.177 57.277 56.100 0.001 0.000 0.955 254 R CB -0.945 29.355 30.300 0.001 0.000 0.851 254 R HN 0.237 nan 8.270 nan 0.000 0.432 255 L N 1.058 122.274 121.223 -0.012 0.000 2.083 255 L HA -0.034 4.307 4.340 0.002 0.000 0.209 255 L C 2.201 179.029 176.870 -0.069 0.000 1.083 255 L CA 1.819 56.637 54.840 -0.036 0.000 0.752 255 L CB -0.725 41.317 42.059 -0.028 0.000 0.899 255 L HN 0.146 nan 8.230 nan 0.000 0.433 256 A N -0.392 122.409 122.820 -0.033 0.000 1.908 256 A HA -0.264 4.057 4.320 0.002 0.000 0.218 256 A C 2.554 180.161 177.584 0.039 0.000 1.181 256 A CA 1.856 53.891 52.037 -0.003 0.000 0.627 256 A CB -0.701 18.337 19.000 0.064 0.000 0.818 256 A HN 0.485 nan 8.150 nan 0.000 0.445 257 R N -0.482 120.026 120.500 0.014 0.000 2.096 257 R HA -0.146 4.195 4.340 0.002 0.000 0.235 257 R C 1.767 178.069 176.300 0.003 0.000 1.127 257 R CA 1.642 57.754 56.100 0.020 0.000 0.968 257 R CB -0.203 30.098 30.300 0.002 0.000 0.861 257 R HN 0.525 nan 8.270 nan 0.000 0.440 258 E N 0.250 120.428 120.200 -0.038 0.000 2.072 258 E HA -0.127 4.224 4.350 0.002 0.000 0.191 258 E C 2.098 178.627 176.600 -0.118 0.000 0.985 258 E CA 1.444 57.810 56.400 -0.056 0.000 0.801 258 E CB -0.383 29.286 29.700 -0.052 0.000 0.750 258 E HN 0.394 nan 8.360 nan 0.000 0.452 259 V N -1.332 118.427 119.914 -0.259 0.000 2.427 259 V HA -0.198 3.923 4.120 0.002 0.000 0.248 259 V C 2.086 177.833 176.094 -0.579 0.000 1.051 259 V CA 1.299 63.269 62.300 -0.550 0.000 1.048 259 V CB -1.112 29.995 31.823 -1.193 0.000 0.666 259 V HN 0.040 nan 8.190 nan 0.000 0.456 260 Y N 1.270 121.355 120.300 -0.359 0.000 2.373 260 Y HA 0.127 4.678 4.550 0.002 0.000 0.293 260 Y C 1.892 177.743 175.900 -0.082 0.000 1.129 260 Y CA 1.263 59.263 58.100 -0.166 0.000 1.226 260 Y CB -0.117 38.291 38.460 -0.087 0.000 1.000 260 Y HN 0.416 nan 8.280 nan 0.000 0.549 264 K N 0.567 120.982 120.400 0.025 0.000 2.057 264 K HA -0.115 4.206 4.320 0.002 0.000 0.207 264 K C 1.976 178.579 176.600 0.004 0.000 1.049 264 K CA 1.523 57.821 56.287 0.018 0.000 0.931 264 K CB -0.172 32.345 32.500 0.027 0.000 0.714 264 K HN 0.406 nan 8.250 nan 0.000 0.440 265 R N 0.312 120.818 120.500 0.010 0.000 2.115 265 R HA -0.059 4.282 4.340 0.002 0.000 0.230 265 R C 1.917 178.219 176.300 0.003 0.000 1.111 265 R CA 0.894 57.000 56.100 0.010 0.000 0.976 265 R CB -0.081 30.232 30.300 0.022 0.000 0.870 265 R HN 0.318 nan 8.270 nan 0.000 0.445 266 E N 0.415 120.612 120.200 -0.006 0.000 2.190 266 E HA 0.041 4.392 4.350 0.002 0.000 0.191 266 E C 1.938 178.506 176.600 -0.053 0.000 0.978 266 E CA 0.675 57.059 56.400 -0.027 0.000 0.839 266 E CB 0.296 29.964 29.700 -0.053 0.000 0.787 266 E HN 0.305 nan 8.360 nan 0.000 0.473 267 L N -1.019 120.171 121.223 -0.055 0.000 2.672 267 L HA 0.327 4.668 4.340 0.002 0.000 0.236 267 L C 0.807 177.649 176.870 -0.046 0.000 1.092 267 L CA 0.207 55.007 54.840 -0.068 0.000 0.887 267 L CB 0.576 42.580 42.059 -0.091 0.000 1.168 267 L HN 0.024 nan 8.230 nan 0.000 0.502 268 G N 0.938 109.721 108.800 -0.028 0.000 2.712 268 G HA2 -0.123 3.838 3.960 0.002 0.000 0.686 268 G HA3 -0.123 3.838 3.960 0.002 0.000 0.686 268 G C -2.377 172.513 174.900 -0.016 0.000 1.181 268 G CA -0.389 44.699 45.100 -0.020 0.000 0.762 268 G HN -0.077 nan 8.290 nan 0.000 0.641 269 P HA 0.029 nan 4.420 nan 0.000 0.223 269 P C 0.587 177.873 177.300 -0.023 0.000 1.151 269 P CA 1.335 64.424 63.100 -0.018 0.000 0.787 269 P CB 0.239 31.930 31.700 -0.014 0.000 0.788 270 D N -0.261 120.131 120.400 -0.014 0.000 2.339 270 D HA 0.167 4.808 4.640 0.002 0.000 0.217 270 D C 1.000 177.298 176.300 -0.003 0.000 1.050 270 D CA 0.081 54.076 54.000 -0.007 0.000 0.856 270 D CB 0.215 41.014 40.800 -0.001 0.000 0.922 270 D HN 0.144 nan 8.370 nan 0.000 0.518 271 A N 0.829 123.642 122.820 -0.012 0.000 2.366 271 A HA 0.155 4.476 4.320 0.002 0.000 0.249 271 A C 0.201 177.798 177.584 0.022 0.000 1.084 271 A CA -0.326 51.704 52.037 -0.011 0.000 0.794 271 A CB 0.484 19.461 19.000 -0.039 0.000 1.034 271 A HN -0.004 nan 8.150 nan 0.000 0.491 272 D N -0.867 119.569 120.400 0.059 0.000 2.362 272 D HA 0.132 4.773 4.640 0.002 0.000 0.242 272 D C 1.655 178.049 176.300 0.157 0.000 1.132 272 D CA 0.265 54.353 54.000 0.146 0.000 0.907 272 D CB 0.461 41.380 40.800 0.198 0.000 1.195 272 D HN 0.627 nan 8.370 nan 0.000 0.429 273 H N 2.281 121.364 119.070 0.021 0.000 2.387 273 H HA -0.112 4.446 4.556 0.002 0.000 0.299 273 H C 1.548 176.990 175.328 0.191 0.000 1.099 273 H CA 1.409 57.487 56.048 0.050 0.000 1.315 273 H CB -0.831 28.912 29.762 -0.032 0.000 1.380 273 H HN 0.246 nan 8.280 nan 0.000 0.513 274 V N 1.542 121.252 119.914 -0.339 0.000 2.970 274 V HA -0.149 3.972 4.120 0.002 0.000 0.260 274 V C 2.152 178.314 176.094 0.113 0.000 1.100 274 V CA 1.569 63.779 62.300 -0.150 0.000 1.122 274 V CB -0.523 31.198 31.823 -0.170 0.000 0.721 274 V HN 0.409 nan 8.190 nan 0.000 0.483 275 E N 0.413 120.670 120.200 0.095 0.000 2.472 275 E HA -0.098 4.253 4.350 0.002 0.000 0.200 275 E C 2.232 178.778 176.600 -0.089 0.000 1.046 275 E CA 0.740 57.095 56.400 -0.075 0.000 0.871 275 E CB -0.143 29.445 29.700 -0.186 0.000 0.806 275 E HN 0.643 nan 8.360 nan 0.000 0.533 276 A N 0.723 123.558 122.820 0.024 0.000 1.978 276 A HA -0.175 4.146 4.320 0.002 0.000 0.220 276 A C 1.950 179.469 177.584 -0.108 0.000 1.170 276 A CA 0.958 53.013 52.037 0.029 0.000 0.636 276 A CB -0.241 18.866 19.000 0.178 0.000 0.810 276 A HN 0.150 nan 8.150 nan 0.000 0.448 277 L N -0.446 120.711 121.223 -0.110 0.000 2.362 277 L HA -0.053 4.288 4.340 0.002 0.000 0.219 277 L C 2.442 179.171 176.870 -0.235 0.000 1.134 277 L CA 1.290 55.995 54.840 -0.224 0.000 0.807 277 L CB -0.592 41.416 42.059 -0.084 0.000 0.927 277 L HN 0.338 nan 8.230 nan 0.000 0.447 278 R N -1.262 119.099 120.500 -0.231 0.000 2.120 278 R HA -0.163 4.178 4.340 0.002 0.000 0.234 278 R C 2.057 178.152 176.300 -0.342 0.000 1.123 278 R CA 0.933 56.861 56.100 -0.286 0.000 0.975 278 R CB -0.442 29.626 30.300 -0.387 0.000 0.866 278 R HN 0.214 nan 8.270 nan 0.000 0.446 279 L N 1.058 122.029 121.223 -0.419 0.000 2.046 279 L HA -0.131 4.210 4.340 0.002 0.000 0.208 279 L C 1.864 178.226 176.870 -0.847 0.000 1.077 279 L CA 1.637 56.070 54.840 -0.678 0.000 0.747 279 L CB -0.374 41.287 42.059 -0.663 0.000 0.896 279 L HN 0.132 nan 8.230 nan 0.000 0.432 280 L N -0.828 120.033 121.223 -0.603 0.000 2.083 280 L HA -0.199 4.142 4.340 0.002 0.000 0.209 280 L C 2.491 179.249 176.870 -0.187 0.000 1.083 280 L CA 1.381 56.009 54.840 -0.354 0.000 0.752 280 L CB -0.583 41.217 42.059 -0.432 0.000 0.899 280 L HN 0.350 nan 8.230 nan 0.000 0.433 281 E N -0.092 119.984 120.200 -0.207 0.000 2.110 281 E HA -0.264 4.087 4.350 0.002 0.000 0.193 281 E C 2.151 178.694 176.600 -0.095 0.000 0.988 281 E CA 1.091 57.423 56.400 -0.112 0.000 0.804 281 E CB -0.088 29.556 29.700 -0.093 0.000 0.745 281 E HN 0.356 nan 8.360 nan 0.000 0.458 282 R N 0.761 121.148 120.500 -0.188 0.000 2.082 282 R HA -0.176 4.165 4.340 0.002 0.000 0.234 282 R C 1.988 178.296 176.300 0.013 0.000 1.136 282 R CA 1.898 57.910 56.100 -0.147 0.000 0.935 282 R CB -0.442 29.681 30.300 -0.296 0.000 0.842 282 R HN 0.177 nan 8.270 nan 0.000 0.430 283 W N 0.236 121.518 121.300 -0.030 0.000 2.358 283 W HA 0.096 4.757 4.660 0.001 0.000 0.303 283 W C 2.321 178.826 176.519 -0.024 0.000 1.208 283 W CA 1.241 58.575 57.345 -0.020 0.000 1.274 283 W CB -1.326 28.128 29.460 -0.010 0.000 1.138 283 W HN 0.464 nan 8.180 nan 0.000 0.515 284 G N -0.428 108.488 108.800 0.193 0.000 2.471 284 G HA2 0.095 4.056 3.960 0.002 0.000 0.219 284 G HA3 0.095 4.056 3.960 0.002 0.000 0.219 284 G C 1.441 176.377 174.900 0.059 0.000 1.125 284 G CA 1.079 46.238 45.100 0.098 0.000 0.775 284 G HN 0.528 nan 8.290 nan 0.000 0.548 285 G N -1.848 106.982 108.800 0.050 0.000 2.160 285 G HA2 -0.011 3.950 3.960 0.002 0.000 0.251 285 G HA3 -0.011 3.950 3.960 0.002 0.000 0.251 285 G C -0.006 174.903 174.900 0.015 0.000 1.008 285 G CA 0.573 45.692 45.100 0.030 0.000 0.724 285 G HN 1.471 nan 8.290 nan 0.000 0.514 286 V N -1.107 118.811 119.914 0.007 0.000 3.147 286 V HA 0.624 4.745 4.120 0.002 0.000 0.299 286 V C -0.791 175.300 176.094 -0.005 0.000 1.302 286 V CA -0.893 61.408 62.300 0.002 0.000 1.015 286 V CB 2.027 33.851 31.823 0.003 0.000 1.086 286 V HN 0.349 nan 8.190 nan 0.000 0.437 287 E N 4.164 124.364 120.200 0.000 0.000 2.231 287 E HA 0.480 4.831 4.350 0.002 0.000 0.277 287 E C -0.610 175.991 176.600 0.002 0.000 0.999 287 E CA -0.608 55.797 56.400 0.009 0.000 0.827 287 E CB 2.027 31.742 29.700 0.025 0.000 1.101 287 E HN 0.579 nan 8.360 nan 0.000 0.393 288 I N 4.009 124.580 120.570 0.002 0.000 2.357 288 I HA 0.125 4.296 4.170 0.002 0.000 0.300 288 I C 0.526 176.632 176.117 -0.018 0.000 1.159 288 I CA 0.448 61.739 61.300 -0.015 0.000 1.339 288 I CB -0.365 37.619 38.000 -0.027 0.000 1.458 288 I HN 0.324 nan 8.210 nan 0.000 0.577 289 R N 0.000 120.490 120.500 -0.017 0.000 2.786 289 R HA 0.000 4.341 4.340 0.002 0.000 0.208 289 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 289 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535