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 2wlj_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XXLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQHHHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.317 177.300 0.028 0.000 1.155 12 P CA 0.000 63.118 63.100 0.031 0.000 0.800 12 P CB 0.000 31.724 31.700 0.041 0.000 0.726 13 R N 0.728 121.232 120.500 0.007 0.000 2.229 13 R HA 0.463 4.803 4.340 0.000 0.000 0.328 13 R C 0.831 177.118 176.300 -0.021 0.000 1.009 13 R CA -0.296 55.803 56.100 -0.003 0.000 0.864 13 R CB 0.919 31.211 30.300 -0.014 0.000 1.085 13 R HN 0.059 nan 8.270 nan 0.000 0.453 14 I N 3.054 123.607 120.570 -0.029 0.000 2.400 14 I HA -0.087 4.083 4.170 0.000 0.000 0.248 14 I C 0.473 176.562 176.117 -0.046 0.000 1.109 14 I CA 0.878 62.151 61.300 -0.044 0.000 1.425 14 I CB 0.195 38.157 38.000 -0.064 0.000 1.094 14 I HN 0.317 nan 8.210 nan 0.000 0.425 15 L N 1.437 122.626 121.223 -0.057 0.000 2.317 15 L HA 0.324 4.664 4.340 0.000 0.000 0.281 15 L C -0.254 176.563 176.870 -0.087 0.000 1.024 15 L CA -0.586 54.213 54.840 -0.069 0.000 0.810 15 L CB 0.886 42.896 42.059 -0.081 0.000 1.240 15 L HN 0.113 nan 8.230 nan 0.000 0.427 16 N N 0.653 119.295 118.700 -0.097 0.000 2.467 16 N HA 0.104 4.844 4.740 0.000 0.000 0.262 16 N C 0.841 176.215 175.510 -0.226 0.000 1.234 16 N CA -0.252 52.723 53.050 -0.125 0.000 0.952 16 N CB 1.336 39.763 38.487 -0.100 0.000 1.158 16 N HN 0.550 nan 8.380 nan 0.000 0.463 17 S N 0.400 115.929 115.700 -0.285 0.000 2.407 17 S HA -0.206 4.264 4.470 0.000 0.000 0.235 17 S C 1.005 175.148 174.600 -0.762 0.000 1.036 17 S CA 1.658 59.516 58.200 -0.570 0.000 1.013 17 S CB -0.285 62.665 63.200 -0.417 0.000 0.820 17 S HN 0.745 nan 8.310 nan 0.000 0.476 18 D N -0.212 119.966 120.400 -0.371 0.000 2.319 18 D HA 0.233 4.873 4.640 0.000 0.000 0.230 18 D C 1.178 177.365 176.300 -0.188 0.000 1.094 18 D CA 0.674 54.533 54.000 -0.235 0.000 0.856 18 D CB -0.522 40.222 40.800 -0.094 0.000 0.915 18 D HN 0.387 nan 8.370 nan 0.000 0.517 19 G N 0.125 108.784 108.800 -0.236 0.000 2.199 19 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 19 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 19 G C 0.421 175.282 174.900 -0.065 0.000 0.982 19 G CA 0.449 45.465 45.100 -0.140 0.000 0.632 19 G HN 0.826 nan 8.290 nan 0.000 0.529 20 S N -0.381 115.281 115.700 -0.064 0.000 2.632 20 S HA 0.722 5.192 4.470 0.000 0.000 0.271 20 S C 0.430 175.010 174.600 -0.033 0.000 1.260 20 S CA 0.536 58.717 58.200 -0.031 0.000 1.010 20 S CB 1.944 65.128 63.200 -0.027 0.000 0.965 20 S HN 1.255 nan 8.310 nan 0.000 0.534 21 S N 0.378 116.068 115.700 -0.016 0.000 2.564 21 S HA 0.207 4.677 4.470 0.000 0.000 0.278 21 S C 0.786 175.374 174.600 -0.020 0.000 1.333 21 S CA -0.590 57.602 58.200 -0.013 0.000 1.048 21 S CB 0.049 63.250 63.200 0.002 0.000 0.900 21 S HN 0.771 nan 8.310 nan 0.000 0.505 22 N N 2.738 121.424 118.700 -0.023 0.000 2.299 22 N HA 0.186 4.926 4.740 0.000 0.000 0.187 22 N C -0.197 175.303 175.510 -0.018 0.000 1.099 22 N CA -0.073 52.963 53.050 -0.023 0.000 0.867 22 N CB -0.261 38.209 38.487 -0.028 0.000 0.974 22 N HN 0.515 nan 8.380 nan 0.000 0.477 23 I N 0.587 121.149 120.570 -0.014 0.000 2.938 23 I HA -0.026 4.144 4.170 0.000 0.000 0.285 23 I C 0.828 176.939 176.117 -0.010 0.000 1.182 23 I CA 0.411 61.704 61.300 -0.012 0.000 1.388 23 I CB 0.559 38.555 38.000 -0.007 0.000 1.390 23 I HN -0.090 nan 8.210 nan 0.000 0.600 24 T N 6.064 120.612 114.554 -0.009 0.000 2.882 24 T HA 0.440 4.790 4.350 0.000 0.000 0.287 24 T C -0.028 174.668 174.700 -0.005 0.000 0.992 24 T CA -0.687 61.409 62.100 -0.007 0.000 1.076 24 T CB 0.452 69.316 68.868 -0.007 0.000 0.961 24 T HN 0.345 nan 8.240 nan 0.000 0.490 25 R N 2.808 123.305 120.500 -0.005 0.000 2.295 25 R HA 0.539 4.879 4.340 0.000 0.000 0.324 25 R C -1.379 174.919 176.300 -0.003 0.000 0.968 25 R CA -0.951 55.147 56.100 -0.004 0.000 0.837 25 R CB 0.950 31.247 30.300 -0.005 0.000 1.133 25 R HN 0.243 nan 8.270 nan 0.000 0.450 26 L N 1.351 122.573 121.223 -0.002 0.000 2.346 26 L HA 0.789 5.129 4.340 0.000 0.000 0.274 26 L C 0.727 177.596 176.870 -0.002 0.000 1.007 26 L CA -0.262 54.577 54.840 -0.002 0.000 0.818 26 L CB 1.618 43.676 42.059 -0.002 0.000 1.284 26 L HN 0.941 nan 8.230 nan 0.000 0.424 35 D N 0.898 121.345 120.400 0.079 0.000 2.348 35 D HA 0.008 4.648 4.640 0.000 0.000 0.216 35 D C 1.461 177.878 176.300 0.195 0.000 0.970 35 D CA 1.483 55.556 54.000 0.122 0.000 0.889 35 D CB -0.447 40.419 40.800 0.111 0.000 0.912 35 D HN 0.969 nan 8.370 nan 0.000 0.524 36 D N -1.099 119.388 120.400 0.145 0.000 2.213 36 D HA -0.051 4.589 4.640 0.000 0.000 0.205 36 D C 1.640 178.016 176.300 0.127 0.000 0.961 36 D CA 1.735 55.821 54.000 0.142 0.000 0.853 36 D CB -1.284 39.568 40.800 0.086 0.000 0.967 36 D HN 0.592 nan 8.370 nan 0.000 0.496 37 H N -1.280 117.855 119.070 0.109 0.000 2.559 37 H HA 0.059 4.615 4.556 0.000 0.000 0.273 37 H C 1.571 176.971 175.328 0.120 0.000 1.000 37 H CA 1.079 57.183 56.048 0.093 0.000 1.195 37 H CB -0.924 28.884 29.762 0.076 0.000 1.368 37 H HN 0.306 nan 8.280 nan 0.000 0.592 38 Y N 0.634 120.934 120.300 -0.000 0.000 2.134 38 Y HA -0.028 4.522 4.550 0.000 0.000 0.283 38 Y C 2.264 178.110 175.900 -0.091 0.000 1.108 38 Y CA 1.891 59.946 58.100 -0.075 0.000 1.096 38 Y CB -0.735 37.618 38.460 -0.177 0.000 1.005 38 Y HN 0.521 nan 8.280 nan 0.000 0.487 39 H N -0.381 118.512 119.070 -0.295 0.000 2.566 39 H HA -0.092 4.464 4.556 0.000 0.000 0.285 39 H C 1.129 176.321 175.328 -0.226 0.000 1.041 39 H CA 1.259 57.089 56.048 -0.362 0.000 1.207 39 H CB -0.043 29.639 29.762 -0.133 0.000 1.353 39 H HN 0.377 nan 8.280 nan 0.000 0.604 40 D N -0.618 119.743 120.400 -0.064 0.000 2.323 40 D HA 0.022 4.662 4.640 0.000 0.000 0.218 40 D C 1.746 178.021 176.300 -0.040 0.000 0.973 40 D CA 0.270 54.256 54.000 -0.024 0.000 0.890 40 D CB 0.210 41.025 40.800 0.025 0.000 1.011 40 D HN 0.275 nan 8.370 nan 0.000 0.499 41 L N 0.257 121.463 121.223 -0.029 0.000 2.376 41 L HA 0.029 4.369 4.340 0.000 0.000 0.219 41 L C 2.129 178.912 176.870 -0.144 0.000 1.133 41 L CA 0.326 55.214 54.840 0.079 0.000 0.816 41 L CB -0.027 42.169 42.059 0.228 0.000 0.933 41 L HN 0.053 nan 8.230 nan 0.000 0.449 42 L N -0.853 120.213 121.223 -0.262 0.000 2.179 42 L HA -0.099 4.241 4.340 0.000 0.000 0.208 42 L C 2.593 179.280 176.870 -0.304 0.000 1.096 42 L CA 1.649 56.281 54.840 -0.346 0.000 0.779 42 L CB -0.650 41.182 42.059 -0.377 0.000 0.922 42 L HN 0.406 nan 8.230 nan 0.000 0.443 43 T N -3.103 111.324 114.554 -0.212 0.000 3.000 43 T HA 0.130 4.480 4.350 0.000 0.000 0.248 43 T C 0.907 175.509 174.700 -0.163 0.000 1.034 43 T CA 0.309 62.307 62.100 -0.170 0.000 1.060 43 T CB -0.564 68.243 68.868 -0.101 0.000 0.983 43 T HN 0.047 nan 8.240 nan 0.000 0.482 44 V N 2.609 122.443 119.914 -0.134 0.000 3.625 44 V HA 0.460 4.580 4.120 0.000 0.000 0.302 44 V C 0.735 176.734 176.094 -0.159 0.000 1.112 44 V CA -0.708 61.536 62.300 -0.094 0.000 1.173 44 V CB -0.197 31.613 31.823 -0.022 0.000 1.096 44 V HN 0.665 nan 8.190 nan 0.000 0.486 45 S N 0.149 115.800 115.700 -0.081 0.000 2.632 45 S HA 0.256 4.726 4.470 0.000 0.000 0.267 45 S C 0.378 174.961 174.600 -0.028 0.000 1.276 45 S CA -0.145 58.013 58.200 -0.071 0.000 0.998 45 S CB 0.424 63.642 63.200 0.031 0.000 0.953 45 S HN 0.824 nan 8.310 nan 0.000 0.547 46 W N 1.049 122.396 121.300 0.078 0.000 2.317 46 W HA 0.032 4.692 4.660 0.000 0.000 0.318 46 W C -0.939 175.679 176.519 0.164 0.000 1.227 46 W CA 1.706 59.133 57.345 0.137 0.000 1.269 46 W CB -1.994 27.527 29.460 0.102 0.000 1.155 46 W HN 0.587 nan 8.180 nan 0.000 0.484 47 P HA -0.242 nan 4.420 nan 0.000 0.217 47 P C 1.636 179.029 177.300 0.155 0.000 1.162 47 P CA 2.251 65.470 63.100 0.197 0.000 0.901 47 P CB -0.316 31.469 31.700 0.141 0.000 0.793 48 V N -1.497 118.498 119.914 0.134 0.000 2.379 48 V HA -0.206 3.914 4.120 0.000 0.000 0.245 48 V C 2.195 178.352 176.094 0.105 0.000 1.044 48 V CA 1.504 63.860 62.300 0.094 0.000 1.036 48 V CB -1.294 30.568 31.823 0.066 0.000 0.664 48 V HN 0.004 nan 8.190 nan 0.000 0.453 49 F N 0.814 120.759 119.950 -0.009 0.000 2.095 49 F HA -0.199 4.328 4.527 0.000 0.000 0.298 49 F C 2.069 177.894 175.800 0.043 0.000 1.104 49 F CA 1.715 59.694 58.000 -0.034 0.000 1.232 49 F CB -0.308 38.600 39.000 -0.153 0.000 0.987 49 F HN 0.059 nan 8.300 nan 0.000 0.475 50 I N -0.372 120.236 120.570 0.064 0.000 2.179 50 I HA -0.332 3.838 4.170 0.000 0.000 0.242 50 I C 2.315 178.395 176.117 -0.061 0.000 1.088 50 I CA 1.836 63.125 61.300 -0.019 0.000 1.357 50 I CB -0.837 37.255 38.000 0.154 0.000 1.051 50 I HN 0.150 nan 8.210 nan 0.000 0.409 51 T N 1.398 115.954 114.554 0.004 0.000 2.652 51 T HA -0.190 4.160 4.350 0.000 0.000 0.267 51 T C 1.901 176.589 174.700 -0.020 0.000 1.039 51 T CA 1.528 63.634 62.100 0.011 0.000 1.153 51 T CB -0.460 68.429 68.868 0.035 0.000 0.863 51 T HN 0.227 nan 8.240 nan 0.000 0.428 52 L N 0.355 121.546 121.223 -0.054 0.000 2.042 52 L HA -0.103 4.237 4.340 0.000 0.000 0.210 52 L C 2.508 179.323 176.870 -0.091 0.000 1.076 52 L CA 0.906 55.709 54.840 -0.061 0.000 0.749 52 L CB -0.656 41.362 42.059 -0.068 0.000 0.893 52 L HN 0.238 nan 8.230 nan 0.000 0.432 53 I N -0.338 120.107 120.570 -0.208 0.000 2.202 53 I HA -0.210 3.960 4.170 0.000 0.000 0.242 53 I C 2.570 178.661 176.117 -0.044 0.000 1.091 53 I CA 1.593 62.769 61.300 -0.206 0.000 1.368 53 I CB -1.329 36.428 38.000 -0.406 0.000 1.058 53 I HN 0.271 nan 8.210 nan 0.000 0.410 54 T N 0.868 115.407 114.554 -0.025 0.000 2.652 54 T HA -0.149 4.201 4.350 0.000 0.000 0.267 54 T C 1.956 176.757 174.700 0.168 0.000 1.039 54 T CA 1.638 63.790 62.100 0.087 0.000 1.153 54 T CB -0.874 68.034 68.868 0.068 0.000 0.863 54 T HN 0.514 nan 8.240 nan 0.000 0.428 55 G N 1.676 110.533 108.800 0.096 0.000 2.491 55 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 55 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 55 G C 1.515 176.481 174.900 0.110 0.000 1.180 55 G CA 1.080 46.238 45.100 0.096 0.000 0.774 55 G HN 0.444 nan 8.290 nan 0.000 0.562 56 L N -0.542 120.734 121.223 0.088 0.000 2.131 56 L HA -0.010 4.330 4.340 0.000 0.000 0.210 56 L C 2.442 179.399 176.870 0.145 0.000 1.092 56 L CA 1.714 56.608 54.840 0.091 0.000 0.759 56 L CB -0.714 41.380 42.059 0.058 0.000 0.903 56 L HN 0.387 nan 8.230 nan 0.000 0.435 57 Y N -0.658 119.665 120.300 0.037 0.000 2.184 57 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 57 Y C 2.132 178.095 175.900 0.104 0.000 1.129 57 Y CA 1.818 59.948 58.100 0.050 0.000 1.144 57 Y CB -0.204 38.272 38.460 0.028 0.000 0.995 57 Y HN 0.164 nan 8.280 nan 0.000 0.513 58 L N -0.917 120.382 121.223 0.127 0.000 1.989 58 L HA -0.243 4.097 4.340 0.000 0.000 0.211 58 L C 2.373 179.349 176.870 0.176 0.000 1.071 58 L CA 1.451 56.381 54.840 0.151 0.000 0.749 58 L CB -1.114 41.083 42.059 0.231 0.000 0.890 58 L HN 0.110 nan 8.230 nan 0.000 0.431 59 V N -0.348 119.648 119.914 0.137 0.000 2.324 59 V HA -0.325 3.795 4.120 0.000 0.000 0.250 59 V C 2.581 178.747 176.094 0.120 0.000 1.060 59 V CA 2.489 64.865 62.300 0.126 0.000 1.042 59 V CB -0.991 30.883 31.823 0.085 0.000 0.650 59 V HN 0.503 nan 8.190 nan 0.000 0.450 60 T N -0.082 114.523 114.554 0.084 0.000 2.737 60 T HA -0.158 4.192 4.350 0.000 0.000 0.265 60 T C 1.880 176.663 174.700 0.138 0.000 1.038 60 T CA 1.520 63.683 62.100 0.104 0.000 1.144 60 T CB -0.383 68.544 68.868 0.098 0.000 0.866 60 T HN 0.452 nan 8.240 nan 0.000 0.434 61 N N 1.266 119.952 118.700 -0.023 0.000 2.120 61 N HA -0.058 4.682 4.740 0.000 0.000 0.188 61 N C 2.230 177.803 175.510 0.104 0.000 1.024 61 N CA 1.321 54.279 53.050 -0.154 0.000 0.852 61 N CB -0.411 37.663 38.487 -0.689 0.000 1.003 61 N HN 0.392 nan 8.380 nan 0.000 0.424 62 A N 1.893 124.934 122.820 0.368 0.000 1.892 62 A HA -0.139 4.181 4.320 0.000 0.000 0.218 62 A C 2.440 180.225 177.584 0.336 0.000 1.188 62 A CA 1.117 53.471 52.037 0.529 0.000 0.631 62 A CB -0.861 18.408 19.000 0.449 0.000 0.822 62 A HN 0.209 nan 8.150 nan 0.000 0.447 63 L N -2.286 119.045 121.223 0.180 0.000 1.970 63 L HA -0.206 4.134 4.340 0.000 0.000 0.212 63 L C 2.588 179.441 176.870 -0.029 0.000 1.071 63 L CA 1.797 56.660 54.840 0.038 0.000 0.751 63 L CB -0.726 41.290 42.059 -0.073 0.000 0.889 63 L HN 0.407 nan 8.230 nan 0.000 0.432 64 F N 0.010 119.937 119.950 -0.038 0.000 2.095 64 F HA -0.284 4.243 4.527 0.000 0.000 0.298 64 F C 2.654 178.420 175.800 -0.058 0.000 1.104 64 F CA 1.412 59.330 58.000 -0.137 0.000 1.232 64 F CB -0.687 38.238 39.000 -0.124 0.000 0.987 64 F HN 0.051 nan 8.300 nan 0.000 0.475 65 A N 0.342 123.323 122.820 0.267 0.000 1.903 65 A HA -0.237 4.083 4.320 0.000 0.000 0.219 65 A C 2.245 179.973 177.584 0.240 0.000 1.191 65 A CA 1.984 54.169 52.037 0.247 0.000 0.638 65 A CB -1.237 17.716 19.000 -0.079 0.000 0.823 65 A HN 0.424 nan 8.150 nan 0.000 0.451 66 L N -1.119 120.241 121.223 0.228 0.000 2.046 66 L HA -0.197 4.143 4.340 0.000 0.000 0.208 66 L C 3.065 179.977 176.870 0.070 0.000 1.077 66 L CA 1.033 55.984 54.840 0.185 0.000 0.747 66 L CB -0.565 41.587 42.059 0.154 0.000 0.896 66 L HN 0.469 nan 8.230 nan 0.000 0.432 67 A N -0.975 121.818 122.820 -0.046 0.000 2.070 67 A HA -0.215 4.105 4.320 0.000 0.000 0.220 67 A C 1.889 179.408 177.584 -0.107 0.000 1.159 67 A CA 1.350 53.294 52.037 -0.156 0.000 0.656 67 A CB -0.596 18.194 19.000 -0.351 0.000 0.800 67 A HN 0.395 nan 8.150 nan 0.000 0.453 68 Y N -0.524 119.839 120.300 0.105 0.000 2.420 68 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 68 Y C 1.993 177.925 175.900 0.054 0.000 1.119 68 Y CA 0.616 58.772 58.100 0.094 0.000 1.229 68 Y CB -0.214 38.322 38.460 0.127 0.000 1.026 68 Y HN 0.170 nan 8.280 nan 0.000 0.554 69 L N -1.129 120.215 121.223 0.201 0.000 2.313 69 L HA -0.028 4.312 4.340 0.000 0.000 0.214 69 L C 2.365 179.288 176.870 0.087 0.000 1.119 69 L CA 0.782 55.702 54.840 0.134 0.000 0.809 69 L CB -0.553 41.595 42.059 0.148 0.000 0.933 69 L HN 0.145 nan 8.230 nan 0.000 0.449 70 A N -1.363 121.498 122.820 0.069 0.000 2.168 70 A HA -0.135 4.185 4.320 0.000 0.000 0.215 70 A C 2.095 179.703 177.584 0.039 0.000 1.152 70 A CA 0.880 52.940 52.037 0.038 0.000 0.716 70 A CB -0.719 18.288 19.000 0.012 0.000 0.794 70 A HN 0.522 nan 8.150 nan 0.000 0.465 71 C N -1.844 117.493 119.300 0.063 0.000 2.799 71 C HA 0.500 4.960 4.460 0.000 0.000 0.267 71 C C 1.868 176.889 174.990 0.052 0.000 1.257 71 C CA 0.278 59.334 59.018 0.063 0.000 1.702 71 C CB -1.194 26.608 27.740 0.103 0.000 1.934 71 C HN 0.986 nan 8.230 nan 0.000 0.594 72 G N 1.518 110.349 108.800 0.051 0.000 2.603 72 G HA2 -0.181 3.779 3.960 0.000 0.000 0.245 72 G HA3 -0.181 3.779 3.960 0.000 0.000 0.245 72 G C -1.111 173.807 174.900 0.030 0.000 1.195 72 G CA 0.214 45.335 45.100 0.035 0.000 0.953 72 G HN 0.372 nan 8.290 nan 0.000 0.566 73 D N 1.661 122.066 120.400 0.008 0.000 2.514 73 D HA 0.460 5.100 4.640 0.000 0.000 0.267 73 D C 1.079 177.352 176.300 -0.044 0.000 1.165 73 D CA 0.354 54.342 54.000 -0.020 0.000 0.958 73 D CB 1.017 41.803 40.800 -0.023 0.000 0.992 73 D HN 0.951 nan 8.370 nan 0.000 0.506 74 V N -1.372 118.511 119.914 -0.051 0.000 3.342 74 V HA 0.332 4.452 4.120 0.000 0.000 0.322 74 V C 0.443 176.399 176.094 -0.231 0.000 1.370 74 V CA -0.233 62.021 62.300 -0.077 0.000 1.170 74 V CB -0.894 30.937 31.823 0.014 0.000 1.101 74 V HN 0.248 nan 8.190 nan 0.000 0.442 75 I N 1.052 121.435 120.570 -0.312 0.000 2.428 75 I HA 0.400 4.570 4.170 0.000 0.000 0.279 75 I C 0.254 176.187 176.117 -0.307 0.000 1.040 75 I CA -0.393 60.591 61.300 -0.526 0.000 1.171 75 I CB 0.957 38.524 38.000 -0.722 0.000 1.312 75 I HN 0.200 nan 8.210 nan 0.000 0.470 76 E N 5.344 125.402 120.200 -0.238 0.000 2.467 76 E HA -0.033 4.317 4.350 0.000 0.000 0.264 76 E C 0.222 176.752 176.600 -0.117 0.000 1.020 76 E CA 0.299 56.618 56.400 -0.135 0.000 0.945 76 E CB 0.247 29.893 29.700 -0.091 0.000 0.942 76 E HN 0.535 nan 8.360 nan 0.000 0.449 77 N N -1.079 117.579 118.700 -0.070 0.000 2.828 77 N HA -0.195 4.545 4.740 0.000 0.000 0.248 77 N C -1.018 174.469 175.510 -0.038 0.000 1.044 77 N CA 1.215 54.240 53.050 -0.042 0.000 0.851 77 N CB -1.192 37.280 38.487 -0.026 0.000 1.136 77 N HN 0.530 nan 8.380 nan 0.000 0.572 78 A N 0.387 123.169 122.820 -0.062 0.000 2.324 78 A HA 0.652 4.972 4.320 0.000 0.000 0.330 78 A C 0.385 177.956 177.584 -0.022 0.000 1.165 78 A CA -0.556 51.454 52.037 -0.045 0.000 0.813 78 A CB 0.873 19.815 19.000 -0.096 0.000 1.197 78 A HN 0.210 nan 8.150 nan 0.000 0.484 79 R N 2.197 122.700 120.500 0.004 0.000 2.421 79 R HA 0.244 4.584 4.340 0.000 0.000 0.305 79 R C -2.465 173.841 176.300 0.011 0.000 1.039 79 R CA -1.121 54.986 56.100 0.012 0.000 1.003 79 R CB -0.198 30.118 30.300 0.028 0.000 0.959 79 R HN 0.441 nan 8.270 nan 0.000 0.427 80 P HA -0.059 nan 4.420 nan 0.000 0.262 80 P C 0.749 178.064 177.300 0.025 0.000 1.182 80 P CA 0.837 63.942 63.100 0.009 0.000 0.761 80 P CB 0.710 32.414 31.700 0.006 0.000 0.795 81 G N 1.899 110.720 108.800 0.035 0.000 2.212 81 G HA2 -0.292 3.668 3.960 0.000 0.000 0.266 81 G HA3 -0.292 3.668 3.960 0.000 0.000 0.266 81 G C 0.556 175.502 174.900 0.075 0.000 0.978 81 G CA 0.327 45.458 45.100 0.052 0.000 0.632 81 G HN 0.780 nan 8.290 nan 0.000 0.537 82 S N -0.381 115.360 115.700 0.067 0.000 2.516 82 S HA 0.484 4.954 4.470 0.000 0.000 0.282 82 S C 1.103 175.775 174.600 0.121 0.000 1.286 82 S CA 0.353 58.605 58.200 0.088 0.000 1.066 82 S CB 0.389 63.627 63.200 0.062 0.000 0.884 82 S HN 0.712 nan 8.310 nan 0.000 0.491 83 F N 4.624 124.576 119.950 0.004 0.000 2.149 83 F HA 0.034 4.561 4.527 0.000 0.000 0.294 83 F C 2.355 178.140 175.800 -0.024 0.000 1.095 83 F CA 1.930 59.933 58.000 0.004 0.000 1.276 83 F CB -1.030 37.949 39.000 -0.035 0.000 1.023 83 F HN 0.657 nan 8.300 nan 0.000 0.480 84 T N 0.576 115.123 114.554 -0.012 0.000 2.620 84 T HA -0.279 4.071 4.350 0.000 0.000 0.267 84 T C 1.416 175.970 174.700 -0.243 0.000 1.044 84 T CA 2.183 64.155 62.100 -0.213 0.000 1.161 84 T CB -0.524 68.341 68.868 -0.005 0.000 0.862 84 T HN 0.271 nan 8.240 nan 0.000 0.438 85 D N 0.688 121.074 120.400 -0.024 0.000 2.144 85 D HA 0.083 4.723 4.640 0.000 0.000 0.200 85 D C 2.229 178.555 176.300 0.043 0.000 0.978 85 D CA 1.096 55.140 54.000 0.073 0.000 0.833 85 D CB -0.443 40.399 40.800 0.070 0.000 0.961 85 D HN 0.436 nan 8.370 nan 0.000 0.470 86 A N -0.382 122.420 122.820 -0.031 0.000 2.067 86 A HA -0.049 4.271 4.320 0.000 0.000 0.217 86 A C 1.918 179.502 177.584 0.000 0.000 1.156 86 A CA 0.410 52.459 52.037 0.019 0.000 0.683 86 A CB -0.673 18.358 19.000 0.052 0.000 0.808 86 A HN 0.252 nan 8.150 nan 0.000 0.455 87 F N -0.612 119.076 119.950 -0.436 0.000 2.187 87 F HA 0.006 4.533 4.527 0.000 0.000 0.295 87 F C 1.595 177.230 175.800 -0.275 0.000 1.091 87 F CA 1.245 58.914 58.000 -0.550 0.000 1.308 87 F CB -0.090 38.291 39.000 -1.032 0.000 1.030 87 F HN 0.196 nan 8.300 nan 0.000 0.487 88 F N -0.642 119.358 119.950 0.084 0.000 2.407 88 F HA -0.054 4.473 4.527 0.000 0.000 0.299 88 F C 2.099 177.902 175.800 0.005 0.000 1.097 88 F CA 0.331 58.349 58.000 0.031 0.000 1.422 88 F CB -1.541 37.540 39.000 0.135 0.000 1.067 88 F HN 0.068 nan 8.300 nan 0.000 0.539 89 F N 0.492 120.457 119.950 0.024 0.000 2.051 89 F HA -0.224 4.303 4.527 0.000 0.000 0.296 89 F C 2.733 178.455 175.800 -0.130 0.000 1.122 89 F CA 1.709 59.663 58.000 -0.076 0.000 1.201 89 F CB -1.069 37.816 39.000 -0.192 0.000 0.978 89 F HN -0.057 nan 8.300 nan 0.000 0.472 90 S N -0.140 115.423 115.700 -0.230 0.000 2.359 90 S HA -0.218 4.252 4.470 0.000 0.000 0.222 90 S C 2.229 176.576 174.600 -0.420 0.000 1.038 90 S CA 2.024 60.035 58.200 -0.315 0.000 1.051 90 S CB -0.941 62.160 63.200 -0.165 0.000 0.944 90 S HN 0.235 nan 8.310 nan 0.000 0.433 91 V N 1.642 121.299 119.914 -0.428 0.000 2.277 91 V HA -0.299 3.821 4.120 0.000 0.000 0.253 91 V C 2.615 178.577 176.094 -0.220 0.000 1.067 91 V CA 2.501 64.613 62.300 -0.314 0.000 1.047 91 V CB -0.898 30.813 31.823 -0.187 0.000 0.649 91 V HN 0.584 nan 8.190 nan 0.000 0.447 92 Q N -1.119 118.548 119.800 -0.221 0.000 2.224 92 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 92 Q C 2.275 178.073 176.000 -0.337 0.000 0.970 92 Q CA 1.811 57.471 55.803 -0.239 0.000 0.865 92 Q CB -0.156 28.491 28.738 -0.152 0.000 0.922 92 Q HN 0.712 nan 8.270 nan 0.000 0.445 93 T N 0.623 114.889 114.554 -0.480 0.000 2.770 93 T HA -0.080 4.270 4.350 0.000 0.000 0.258 93 T C 1.705 176.203 174.700 -0.336 0.000 1.039 93 T CA 0.858 62.669 62.100 -0.482 0.000 1.143 93 T CB -0.145 68.308 68.868 -0.692 0.000 0.866 93 T HN 0.261 nan 8.240 nan 0.000 0.428 94 M N 1.298 120.692 119.600 -0.343 0.000 2.117 94 M HA -0.013 4.467 4.480 0.000 0.000 0.262 94 M C 2.201 178.407 176.300 -0.155 0.000 1.065 94 M CA 1.613 56.752 55.300 -0.269 0.000 1.114 94 M CB -0.221 32.208 32.600 -0.286 0.000 1.361 94 M HN 0.265 nan 8.290 nan 0.000 0.408 95 A N -0.151 122.592 122.820 -0.128 0.000 2.206 95 A HA -0.011 4.309 4.320 0.000 0.000 0.211 95 A C 1.256 178.767 177.584 -0.122 0.000 1.158 95 A CA 1.391 53.380 52.037 -0.080 0.000 0.761 95 A CB -1.071 17.903 19.000 -0.044 0.000 0.801 95 A HN 0.854 nan 8.150 nan 0.000 0.473 96 T N -2.596 111.860 114.554 -0.164 0.000 4.252 96 T HA -0.206 4.144 4.350 0.000 0.000 0.331 96 T C 0.733 175.320 174.700 -0.189 0.000 0.771 96 T CA 1.304 63.305 62.100 -0.165 0.000 1.939 96 T CB -2.886 65.910 68.868 -0.120 0.000 1.907 96 T HN 0.571 nan 8.240 nan 0.000 0.892 97 I N 0.680 121.097 120.570 -0.255 0.000 2.406 97 I HA 0.171 4.341 4.170 0.000 0.000 0.249 97 I C 2.365 178.238 176.117 -0.406 0.000 1.122 97 I CA 0.610 61.687 61.300 -0.372 0.000 1.431 97 I CB -1.116 36.534 38.000 -0.583 0.000 1.087 97 I HN 0.826 nan 8.210 nan 0.000 0.424 98 G N 1.396 109.999 108.800 -0.329 0.000 2.369 98 G HA2 -0.289 3.671 3.960 0.000 0.000 0.286 98 G HA3 -0.289 3.671 3.960 0.000 0.000 0.286 98 G C 0.305 175.138 174.900 -0.111 0.000 0.938 98 G CA 0.414 45.403 45.100 -0.186 0.000 1.271 98 G HN 0.413 nan 8.290 nan 0.000 0.488 99 Y N -0.336 119.958 120.300 -0.010 0.000 2.114 99 Y HA 0.121 4.671 4.550 0.000 0.000 0.284 99 Y C 2.728 178.634 175.900 0.010 0.000 1.143 99 Y CA 1.697 59.796 58.100 -0.002 0.000 1.135 99 Y CB 0.088 38.549 38.460 0.001 0.000 0.980 99 Y HN 0.955 nan 8.280 nan 0.000 0.499 100 G N -1.353 107.570 108.800 0.205 0.000 2.428 100 G HA2 -0.293 3.667 3.960 0.000 0.000 0.199 100 G HA3 -0.293 3.667 3.960 0.000 0.000 0.199 100 G C 1.043 176.004 174.900 0.103 0.000 1.005 100 G CA 0.303 45.478 45.100 0.125 0.000 0.671 100 G HN 0.241 nan 8.290 nan 0.000 0.485 101 K N 0.717 121.179 120.400 0.104 0.000 1.980 101 K HA 0.076 4.396 4.320 0.000 0.000 0.223 101 K C 1.175 177.812 176.600 0.061 0.000 1.052 101 K CA 1.400 57.724 56.287 0.061 0.000 0.974 101 K CB -0.521 32.004 32.500 0.041 0.000 0.734 101 K HN 0.411 nan 8.250 nan 0.000 0.447 102 L N 1.655 122.945 121.223 0.111 0.000 2.380 102 L HA 0.293 4.633 4.340 0.000 0.000 0.273 102 L C 0.052 176.997 176.870 0.124 0.000 1.138 102 L CA -0.370 54.514 54.840 0.073 0.000 0.832 102 L CB 0.510 42.684 42.059 0.191 0.000 1.124 102 L HN 0.420 nan 8.230 nan 0.000 0.454 103 I N 0.950 121.466 120.570 -0.090 0.000 2.828 103 I HA 0.532 4.702 4.170 0.000 0.000 0.295 103 I C -2.889 173.103 176.117 -0.209 0.000 1.459 103 I CA -2.098 59.210 61.300 0.013 0.000 1.015 103 I CB 2.469 40.496 38.000 0.045 0.000 1.345 103 I HN 0.216 nan 8.210 nan 0.000 0.449 104 P HA 0.356 nan 4.420 nan 0.000 0.275 104 P C -0.224 177.040 177.300 -0.061 0.000 1.227 104 P CA -0.024 63.020 63.100 -0.092 0.000 0.781 104 P CB 1.936 33.710 31.700 0.124 0.000 0.906 105 I N 0.903 121.431 120.570 -0.070 0.000 3.345 105 I HA 0.176 4.346 4.170 0.000 0.000 0.258 105 I C 1.589 177.707 176.117 0.002 0.000 1.134 105 I CA 0.242 61.522 61.300 -0.033 0.000 1.457 105 I CB -0.605 37.365 38.000 -0.049 0.000 1.425 105 I HN 0.380 nan 8.210 nan 0.000 0.461 106 G N 1.408 110.217 108.800 0.014 0.000 2.594 106 G HA2 0.122 4.082 3.960 0.000 0.000 0.243 106 G HA3 0.122 4.082 3.960 0.000 0.000 0.243 106 G C -2.063 172.867 174.900 0.051 0.000 1.229 106 G CA -0.627 44.493 45.100 0.034 0.000 0.843 106 G HN 0.056 nan 8.290 nan 0.000 0.578 107 P HA -0.089 nan 4.420 nan 0.000 0.218 107 P C 2.106 179.448 177.300 0.069 0.000 1.148 107 P CA 0.652 63.782 63.100 0.051 0.000 0.822 107 P CB 0.156 31.878 31.700 0.037 0.000 0.784 108 L N -0.828 120.437 121.223 0.070 0.000 1.989 108 L HA -0.208 4.132 4.340 0.000 0.000 0.211 108 L C 2.507 179.468 176.870 0.152 0.000 1.071 108 L CA 1.913 56.806 54.840 0.089 0.000 0.749 108 L CB -1.422 40.682 42.059 0.074 0.000 0.890 108 L HN -0.028 nan 8.230 nan 0.000 0.431 109 A N 0.359 123.289 122.820 0.182 0.000 1.908 109 A HA -0.248 4.072 4.320 0.000 0.000 0.218 109 A C 1.959 179.723 177.584 0.299 0.000 1.181 109 A CA 2.354 54.575 52.037 0.308 0.000 0.627 109 A CB -0.835 18.259 19.000 0.156 0.000 0.818 109 A HN 0.502 nan 8.150 nan 0.000 0.445 110 N N -1.043 117.761 118.700 0.174 0.000 2.396 110 N HA -0.051 4.689 4.740 0.000 0.000 0.180 110 N C 1.477 177.065 175.510 0.131 0.000 1.028 110 N CA 1.514 54.649 53.050 0.141 0.000 0.893 110 N CB -0.129 38.410 38.487 0.088 0.000 0.967 110 N HN 0.465 nan 8.380 nan 0.000 0.440 111 T N 0.343 114.975 114.554 0.129 0.000 2.896 111 T HA 0.089 4.439 4.350 0.000 0.000 0.263 111 T C 1.832 176.612 174.700 0.132 0.000 1.050 111 T CA 0.423 62.586 62.100 0.104 0.000 1.140 111 T CB -0.058 68.856 68.868 0.077 0.000 0.877 111 T HN 0.125 nan 8.240 nan 0.000 0.457 112 L N 0.836 122.172 121.223 0.187 0.000 2.046 112 L HA -0.099 4.241 4.340 0.000 0.000 0.208 112 L C 2.627 179.636 176.870 0.230 0.000 1.077 112 L CA 1.010 55.984 54.840 0.224 0.000 0.747 112 L CB -0.622 41.509 42.059 0.120 0.000 0.896 112 L HN 0.143 nan 8.230 nan 0.000 0.432 113 V N -0.463 119.609 119.914 0.264 0.000 2.332 113 V HA -0.331 3.789 4.120 0.000 0.000 0.248 113 V C 2.551 178.656 176.094 0.017 0.000 1.055 113 V CA 2.409 64.781 62.300 0.120 0.000 1.038 113 V CB -0.707 31.188 31.823 0.119 0.000 0.651 113 V HN 0.502 nan 8.190 nan 0.000 0.450 114 T N 0.179 114.765 114.554 0.053 0.000 2.708 114 T HA -0.193 4.157 4.350 0.000 0.000 0.266 114 T C 1.852 176.561 174.700 0.015 0.000 1.037 114 T CA 1.931 64.046 62.100 0.025 0.000 1.146 114 T CB -0.316 68.576 68.868 0.040 0.000 0.865 114 T HN 0.319 nan 8.240 nan 0.000 0.435 115 L N 1.207 122.465 121.223 0.059 0.000 2.056 115 L HA 0.063 4.403 4.340 0.000 0.000 0.207 115 L C 2.398 179.283 176.870 0.025 0.000 1.078 115 L CA 1.880 56.776 54.840 0.093 0.000 0.749 115 L CB -0.612 41.568 42.059 0.200 0.000 0.901 115 L HN 0.253 nan 8.230 nan 0.000 0.433 116 E N -0.652 119.451 120.200 -0.162 0.000 2.153 116 E HA -0.215 4.135 4.350 0.000 0.000 0.194 116 E C 2.082 178.487 176.600 -0.325 0.000 0.988 116 E CA 1.046 57.071 56.400 -0.625 0.000 0.811 116 E CB -0.131 28.951 29.700 -1.029 0.000 0.746 116 E HN 0.621 nan 8.360 nan 0.000 0.466 117 A N 0.740 123.447 122.820 -0.190 0.000 1.902 117 A HA -0.153 4.167 4.320 0.000 0.000 0.217 117 A C 2.087 179.620 177.584 -0.085 0.000 1.181 117 A CA 1.110 53.067 52.037 -0.132 0.000 0.623 117 A CB -0.569 18.376 19.000 -0.091 0.000 0.818 117 A HN 0.370 nan 8.150 nan 0.000 0.443 118 L N 0.012 121.204 121.223 -0.052 0.000 2.017 118 L HA -0.166 4.174 4.340 0.000 0.000 0.208 118 L C 2.515 179.375 176.870 -0.017 0.000 1.073 118 L CA 2.134 56.961 54.840 -0.022 0.000 0.745 118 L CB -0.853 41.207 42.059 0.003 0.000 0.894 118 L HN 0.515 nan 8.230 nan 0.000 0.432 119 C N -0.393 118.899 119.300 -0.013 0.000 2.413 119 C HA -0.086 4.374 4.460 0.000 0.000 0.276 119 C C 2.761 177.746 174.990 -0.009 0.000 1.248 119 C CA 0.587 59.613 59.018 0.013 0.000 1.742 119 C CB -2.096 25.684 27.740 0.068 0.000 2.017 119 C HN 0.727 nan 8.230 nan 0.000 0.481 120 G N 0.131 108.899 108.800 -0.054 0.000 2.408 120 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 120 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 120 G C 1.601 176.488 174.900 -0.022 0.000 1.150 120 G CA 0.930 46.009 45.100 -0.036 0.000 0.776 120 G HN 0.461 nan 8.290 nan 0.000 0.542 121 M N 0.413 119.995 119.600 -0.031 0.000 2.067 121 M HA 0.013 4.493 4.480 0.000 0.000 0.260 121 M C 2.568 178.862 176.300 -0.009 0.000 1.069 121 M CA 1.378 56.664 55.300 -0.023 0.000 1.117 121 M CB -0.712 31.873 32.600 -0.025 0.000 1.334 121 M HN 0.231 nan 8.290 nan 0.000 0.407 122 L N -0.118 121.103 121.223 -0.003 0.000 1.990 122 L HA -0.180 4.160 4.340 0.000 0.000 0.213 122 L C 2.704 179.582 176.870 0.014 0.000 1.072 122 L CA 1.631 56.474 54.840 0.005 0.000 0.755 122 L CB -1.789 40.277 42.059 0.011 0.000 0.889 122 L HN 0.473 nan 8.230 nan 0.000 0.432 123 G N 0.267 109.080 108.800 0.021 0.000 2.469 123 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 123 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 123 G C 1.582 176.497 174.900 0.025 0.000 1.150 123 G CA 1.077 46.198 45.100 0.034 0.000 0.763 123 G HN 0.251 nan 8.290 nan 0.000 0.561 124 L N 1.313 122.542 121.223 0.011 0.000 2.017 124 L HA 0.175 4.515 4.340 0.000 0.000 0.208 124 L C 3.039 179.916 176.870 0.013 0.000 1.073 124 L CA 2.248 57.090 54.840 0.004 0.000 0.745 124 L CB -0.845 41.209 42.059 -0.009 0.000 0.894 124 L HN 0.232 nan 8.230 nan 0.000 0.432 125 A N -1.112 121.714 122.820 0.009 0.000 1.877 125 A HA -0.125 4.195 4.320 0.000 0.000 0.216 125 A C 2.257 179.856 177.584 0.025 0.000 1.186 125 A CA 1.988 54.030 52.037 0.009 0.000 0.620 125 A CB -1.120 17.881 19.000 0.000 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.443 126 V N -0.089 119.843 119.914 0.032 0.000 2.295 126 V HA -0.248 3.872 4.120 0.000 0.000 0.246 126 V C 3.073 179.219 176.094 0.085 0.000 1.049 126 V CA 2.000 64.331 62.300 0.052 0.000 1.024 126 V CB -1.258 30.594 31.823 0.047 0.000 0.648 126 V HN 0.612 nan 8.190 nan 0.000 0.447 127 A N -0.122 122.744 122.820 0.077 0.000 1.933 127 A HA -0.120 4.200 4.320 0.000 0.000 0.218 127 A C 2.382 180.041 177.584 0.125 0.000 1.175 127 A CA 2.083 54.188 52.037 0.113 0.000 0.628 127 A CB -0.698 18.338 19.000 0.060 0.000 0.814 127 A HN 0.586 nan 8.150 nan 0.000 0.444 128 A N -0.708 122.156 122.820 0.073 0.000 1.930 128 A HA -0.009 4.311 4.320 0.000 0.000 0.217 128 A C 2.421 180.049 177.584 0.074 0.000 1.175 128 A CA 1.859 53.930 52.037 0.056 0.000 0.627 128 A CB -0.740 18.275 19.000 0.025 0.000 0.815 128 A HN 0.441 nan 8.150 nan 0.000 0.443 129 S N 0.123 115.870 115.700 0.079 0.000 2.353 129 S HA -0.136 4.334 4.470 0.000 0.000 0.222 129 S C 1.845 176.520 174.600 0.125 0.000 1.035 129 S CA 1.606 59.867 58.200 0.101 0.000 1.025 129 S CB -0.529 62.724 63.200 0.089 0.000 0.902 129 S HN 0.524 nan 8.310 nan 0.000 0.440 130 L N 0.930 122.233 121.223 0.134 0.000 2.079 130 L HA -0.121 4.219 4.340 0.000 0.000 0.210 130 L C 2.246 179.074 176.870 -0.070 0.000 1.081 130 L CA 1.123 56.014 54.840 0.086 0.000 0.752 130 L CB -0.611 41.596 42.059 0.248 0.000 0.896 130 L HN 0.304 nan 8.230 nan 0.000 0.433 131 I N -1.441 119.131 120.570 0.004 0.000 2.252 131 I HA -0.340 3.830 4.170 0.000 0.000 0.245 131 I C 2.570 178.499 176.117 -0.313 0.000 1.102 131 I CA 1.467 62.686 61.300 -0.136 0.000 1.385 131 I CB -0.323 37.642 38.000 -0.059 0.000 1.064 131 I HN 0.190 nan 8.210 nan 0.000 0.414 132 Y N 1.710 121.864 120.300 -0.243 0.000 2.181 132 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 132 Y C 2.544 178.430 175.900 -0.023 0.000 1.146 132 Y CA 1.522 59.534 58.100 -0.148 0.000 1.164 132 Y CB -0.326 38.109 38.460 -0.042 0.000 0.982 132 Y HN 0.120 nan 8.280 nan 0.000 0.515 133 A N 0.660 123.510 122.820 0.051 0.000 1.908 133 A HA -0.245 4.075 4.320 0.000 0.000 0.218 133 A C 2.263 179.769 177.584 -0.129 0.000 1.181 133 A CA 2.069 54.099 52.037 -0.012 0.000 0.627 133 A CB -0.669 18.347 19.000 0.026 0.000 0.818 133 A HN 0.566 nan 8.150 nan 0.000 0.445 134 R N -1.825 118.561 120.500 -0.190 0.000 2.092 134 R HA -0.056 4.284 4.340 0.000 0.000 0.231 134 R C 1.741 178.069 176.300 0.046 0.000 1.119 134 R CA 1.304 57.275 56.100 -0.216 0.000 0.970 134 R CB -0.373 29.597 30.300 -0.550 0.000 0.864 134 R HN 0.493 nan 8.270 nan 0.000 0.440 135 F N 0.707 120.570 119.950 -0.146 0.000 2.293 135 F HA -0.089 4.438 4.527 0.000 0.000 0.300 135 F C 1.936 177.549 175.800 -0.312 0.000 1.086 135 F CA 1.204 59.098 58.000 -0.178 0.000 1.375 135 F CB -0.608 38.256 39.000 -0.226 0.000 1.045 135 F HN -0.000 nan 8.300 nan 0.000 0.516 136 T N -2.031 112.417 114.554 -0.178 0.000 3.218 136 T HA 0.428 4.778 4.350 0.000 0.000 0.241 136 T C 0.312 174.933 174.700 -0.133 0.000 0.929 136 T CA -0.466 61.519 62.100 -0.191 0.000 0.979 136 T CB -0.536 68.213 68.868 -0.199 0.000 1.129 136 T HN 0.175 nan 8.240 nan 0.000 0.559 137 R N 1.396 121.790 120.500 -0.176 0.000 2.570 137 R HA 0.272 4.612 4.340 0.000 0.000 0.246 137 R C -2.764 173.387 176.300 -0.249 0.000 1.417 137 R CA -1.038 54.968 56.100 -0.158 0.000 1.525 137 R CB 0.606 30.835 30.300 -0.119 0.000 1.403 137 R HN 0.374 nan 8.270 nan 0.000 0.754 138 P HA 0.011 nan 4.420 nan 0.000 0.272 138 P C 0.116 177.210 177.300 -0.342 0.000 1.223 138 P CA 0.041 62.749 63.100 -0.653 0.000 0.784 138 P CB 0.851 31.581 31.700 -1.618 0.000 0.923 139 T N -2.107 112.302 114.554 -0.242 0.000 2.899 139 T HA 0.359 4.709 4.350 0.000 0.000 0.295 139 T C 1.387 176.094 174.700 0.012 0.000 1.033 139 T CA -0.108 61.934 62.100 -0.096 0.000 1.084 139 T CB 0.699 69.534 68.868 -0.054 0.000 0.979 139 T HN 0.432 nan 8.240 nan 0.000 0.532 140 A N 1.509 124.365 122.820 0.059 0.000 2.014 140 A HA 0.412 4.732 4.320 0.000 0.000 0.218 140 A C 2.028 179.718 177.584 0.177 0.000 1.163 140 A CA 0.750 52.902 52.037 0.192 0.000 0.652 140 A CB -1.453 17.657 19.000 0.182 0.000 0.808 140 A HN 2.267 nan 8.150 nan 0.000 0.449 141 G N -0.850 107.992 108.800 0.071 0.000 2.371 141 G HA2 -0.109 3.851 3.960 0.000 0.000 0.299 141 G HA3 -0.109 3.851 3.960 0.000 0.000 0.299 141 G C -0.123 174.733 174.900 -0.073 0.000 1.014 141 G CA 0.391 45.501 45.100 0.017 0.000 1.097 141 G HN 0.890 nan 8.290 nan 0.000 0.512 142 V N 1.003 120.826 119.914 -0.152 0.000 2.495 142 V HA 0.683 4.803 4.120 0.000 0.000 0.298 142 V C 0.258 176.096 176.094 -0.427 0.000 1.031 142 V CA -1.075 61.010 62.300 -0.357 0.000 0.871 142 V CB 1.783 33.239 31.823 -0.611 0.000 0.988 142 V HN 0.475 nan 8.190 nan 0.000 0.432 143 L N 5.183 126.112 121.223 -0.491 0.000 2.309 143 L HA 0.661 5.001 4.340 0.000 0.000 0.282 143 L C -0.905 175.688 176.870 -0.463 0.000 1.036 143 L CA 0.204 54.799 54.840 -0.408 0.000 0.806 143 L CB 1.059 42.786 42.059 -0.552 0.000 1.220 143 L HN 0.452 nan 8.230 nan 0.000 0.429 144 F N 2.093 121.998 119.950 -0.074 0.000 2.450 144 F HA 0.502 5.029 4.527 0.000 0.000 0.332 144 F C 0.717 176.631 175.800 0.189 0.000 1.093 144 F CA -0.463 57.488 58.000 -0.083 0.000 1.003 144 F CB 1.796 40.446 39.000 -0.584 0.000 1.151 144 F HN 0.594 nan 8.300 nan 0.000 0.474 145 S N 0.112 116.048 115.700 0.394 0.000 2.576 145 S HA 0.091 4.561 4.470 0.000 0.000 0.276 145 S C 1.031 175.938 174.600 0.512 0.000 1.339 145 S CA -0.145 58.242 58.200 0.312 0.000 1.039 145 S CB 1.245 64.293 63.200 -0.253 0.000 0.902 145 S HN 0.774 nan 8.310 nan 0.000 0.516 146 S N 1.648 117.731 115.700 0.639 0.000 2.522 146 S HA 0.124 4.594 4.470 0.000 0.000 0.227 146 S C 0.636 175.514 174.600 0.464 0.000 0.986 146 S CA -0.201 58.237 58.200 0.397 0.000 0.929 146 S CB -0.340 62.906 63.200 0.075 0.000 0.769 146 S HN 0.713 nan 8.310 nan 0.000 0.529 147 R N -0.086 120.649 120.500 0.392 0.000 2.836 147 R HA 0.588 4.928 4.340 0.000 0.000 0.269 147 R C -0.694 175.562 176.300 -0.074 0.000 1.010 147 R CA -0.648 55.556 56.100 0.174 0.000 0.930 147 R CB 1.342 31.683 30.300 0.068 0.000 1.218 147 R HN 0.303 nan 8.270 nan 0.000 0.473 148 M N 0.773 120.134 119.600 -0.399 0.000 2.613 148 M HA 0.604 5.084 4.480 0.000 0.000 0.301 148 M C 0.261 176.301 176.300 -0.432 0.000 1.205 148 M CA -1.212 53.826 55.300 -0.437 0.000 0.950 148 M CB 1.701 33.885 32.600 -0.693 0.000 1.585 148 M HN 0.409 nan 8.290 nan 0.000 0.490 149 V N -0.821 118.805 119.914 -0.480 0.000 2.962 149 V HA 0.697 4.817 4.120 0.000 0.000 0.313 149 V C -1.020 174.797 176.094 -0.461 0.000 1.099 149 V CA -0.842 61.153 62.300 -0.507 0.000 0.971 149 V CB 2.198 33.655 31.823 -0.610 0.000 1.028 149 V HN 0.829 nan 8.190 nan 0.000 0.430 150 I N 3.673 123.951 120.570 -0.487 0.000 2.389 150 I HA 0.782 4.952 4.170 0.000 0.000 0.288 150 I C 0.058 176.051 176.117 -0.207 0.000 0.999 150 I CA 0.008 61.062 61.300 -0.410 0.000 1.129 150 I CB 1.738 39.334 38.000 -0.673 0.000 1.288 150 I HN 1.119 nan 8.210 nan 0.000 0.444 151 S N 3.209 118.839 115.700 -0.116 0.000 2.636 151 S HA 0.362 4.832 4.470 0.000 0.000 0.266 151 S C -1.522 173.088 174.600 0.017 0.000 1.147 151 S CA -1.157 57.025 58.200 -0.030 0.000 0.815 151 S CB 1.695 64.887 63.200 -0.014 0.000 1.119 151 S HN 0.397 nan 8.310 nan 0.000 0.470 152 D N 1.091 121.515 120.400 0.040 0.000 2.417 152 D HA 0.493 5.133 4.640 0.000 0.000 0.250 152 D C -1.049 175.343 176.300 0.154 0.000 1.166 152 D CA 0.609 54.648 54.000 0.065 0.000 0.881 152 D CB 0.193 41.012 40.800 0.031 0.000 1.164 152 D HN 0.429 nan 8.370 nan 0.000 0.467 153 F N 2.391 122.331 119.950 -0.017 0.000 2.518 153 F HA 0.171 4.698 4.527 0.000 0.000 0.323 153 F C 0.040 175.840 175.800 0.000 0.000 1.129 153 F CA -0.850 57.146 58.000 -0.006 0.000 0.920 153 F CB 1.039 40.041 39.000 0.003 0.000 1.160 153 F HN 0.150 nan 8.300 nan 0.000 0.440 154 E N 3.975 123.782 120.200 -0.654 0.000 2.360 154 E HA -0.233 4.117 4.350 0.000 0.000 0.238 154 E C 1.109 177.589 176.600 -0.200 0.000 1.186 154 E CA 1.205 57.311 56.400 -0.489 0.000 0.719 154 E CB -1.663 27.688 29.700 -0.583 0.000 1.236 154 E HN 1.354 nan 8.360 nan 0.000 0.386 155 G N -0.479 108.251 108.800 -0.116 0.000 2.189 155 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 155 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 155 G C 0.240 175.132 174.900 -0.013 0.000 0.975 155 G CA 1.013 46.082 45.100 -0.051 0.000 0.644 155 G HN 0.292 nan 8.290 nan 0.000 0.537 156 K N 0.787 121.186 120.400 -0.002 0.000 2.221 156 K HA 0.460 4.780 4.320 0.000 0.000 0.258 156 K C -2.699 173.929 176.600 0.046 0.000 0.944 156 K CA -2.226 54.081 56.287 0.032 0.000 0.823 156 K CB 2.274 34.795 32.500 0.035 0.000 1.113 156 K HN -0.087 nan 8.250 nan 0.000 0.431 157 P HA 0.007 nan 4.420 nan 0.000 0.264 157 P C -1.069 176.229 177.300 -0.004 0.000 1.193 157 P CA 0.174 63.287 63.100 0.021 0.000 0.763 157 P CB 0.522 32.240 31.700 0.030 0.000 0.810 158 T N 3.374 117.912 114.554 -0.026 0.000 2.971 158 T HA 0.358 4.708 4.350 0.000 0.000 0.304 158 T C -0.735 173.903 174.700 -0.103 0.000 1.038 158 T CA -0.532 61.545 62.100 -0.038 0.000 1.007 158 T CB 0.935 69.835 68.868 0.054 0.000 1.055 158 T HN 0.140 nan 8.240 nan 0.000 0.451 159 L N 4.634 125.796 121.223 -0.101 0.000 2.319 159 L HA 0.697 5.037 4.340 0.000 0.000 0.280 159 L C -0.732 176.057 176.870 -0.135 0.000 1.099 159 L CA 0.275 55.005 54.840 -0.182 0.000 0.828 159 L CB -0.043 41.939 42.059 -0.128 0.000 1.150 159 L HN 0.685 nan 8.230 nan 0.000 0.442 160 M N 6.294 125.789 119.600 -0.174 0.000 2.619 160 M HA 0.679 5.159 4.480 0.000 0.000 0.297 160 M C -0.896 175.393 176.300 -0.019 0.000 1.229 160 M CA -0.770 54.489 55.300 -0.070 0.000 0.860 160 M CB 2.379 34.990 32.600 0.017 0.000 1.741 160 M HN 0.650 nan 8.290 nan 0.000 0.462 161 M N 0.494 120.081 119.600 -0.022 0.000 2.644 161 M HA 0.785 5.265 4.480 0.000 0.000 0.273 161 M C -1.401 174.721 176.300 -0.297 0.000 1.253 161 M CA -0.678 54.587 55.300 -0.059 0.000 0.852 161 M CB 1.961 34.477 32.600 -0.141 0.000 1.708 161 M HN 0.688 nan 8.290 nan 0.000 0.471 162 R N 0.671 120.863 120.500 -0.514 0.000 2.867 162 R HA 0.999 5.339 4.340 0.000 0.000 0.268 162 R C -1.732 174.508 176.300 -0.100 0.000 1.014 162 R CA -1.010 54.809 56.100 -0.468 0.000 0.946 162 R CB 1.642 31.476 30.300 -0.777 0.000 1.208 162 R HN 0.812 nan 8.270 nan 0.000 0.477 163 L N 0.481 121.724 121.223 0.035 0.000 2.388 163 L HA 0.817 5.157 4.340 0.000 0.000 0.264 163 L C -0.897 176.099 176.870 0.209 0.000 0.998 163 L CA -1.018 53.825 54.840 0.004 0.000 0.817 163 L CB 2.396 44.267 42.059 -0.313 0.000 1.338 163 L HN 0.966 nan 8.230 nan 0.000 0.414 164 A N 1.430 124.149 122.820 -0.167 0.000 2.435 164 A HA 0.610 4.930 4.320 0.000 0.000 0.304 164 A C -1.220 176.153 177.584 -0.352 0.000 1.064 164 A CA -0.612 51.251 52.037 -0.290 0.000 0.727 164 A CB 1.635 20.093 19.000 -0.902 0.000 1.284 164 A HN 0.618 nan 8.150 nan 0.000 0.415 165 N N 1.597 119.941 118.700 -0.594 0.000 2.422 165 N HA 0.281 5.021 4.740 0.000 0.000 0.264 165 N C 0.202 175.487 175.510 -0.374 0.000 1.063 165 N CA -0.313 52.380 53.050 -0.594 0.000 0.959 165 N CB 0.688 38.647 38.487 -0.879 0.000 1.087 165 N HN 0.571 nan 8.380 nan 0.000 0.483 166 L N 2.305 123.373 121.223 -0.258 0.000 2.591 166 L HA 0.198 4.538 4.340 0.000 0.000 0.228 166 L C 0.884 177.679 176.870 -0.126 0.000 1.133 166 L CA 0.340 55.066 54.840 -0.190 0.000 0.880 166 L CB 0.007 41.975 42.059 -0.150 0.000 1.033 166 L HN 0.341 nan 8.230 nan 0.000 0.450 167 R N -1.032 119.403 120.500 -0.108 0.000 2.902 167 R HA 0.400 4.740 4.340 0.000 0.000 0.258 167 R C 0.827 177.063 176.300 -0.105 0.000 1.071 167 R CA -0.742 55.314 56.100 -0.074 0.000 1.024 167 R CB 1.730 32.024 30.300 -0.010 0.000 1.184 167 R HN -0.106 nan 8.270 nan 0.000 0.492 168 I N 0.830 121.345 120.570 -0.091 0.000 2.500 168 I HA -0.104 4.066 4.170 0.000 0.000 0.252 168 I C 0.093 176.150 176.117 -0.099 0.000 1.142 168 I CA 0.949 62.192 61.300 -0.096 0.000 1.451 168 I CB -0.026 37.927 38.000 -0.079 0.000 1.093 168 I HN 0.523 nan 8.210 nan 0.000 0.430 169 E N 1.300 121.452 120.200 -0.080 0.000 2.390 169 E HA 0.158 4.508 4.350 0.000 0.000 0.261 169 E C -0.384 176.131 176.600 -0.141 0.000 1.076 169 E CA 0.011 56.365 56.400 -0.076 0.000 0.905 169 E CB 0.383 30.057 29.700 -0.044 0.000 0.984 169 E HN 0.163 nan 8.360 nan 0.000 0.427 170 Q N 0.794 120.496 119.800 -0.163 0.000 2.227 170 Q HA 0.486 4.826 4.340 0.000 0.000 0.245 170 Q C -0.452 175.374 176.000 -0.290 0.000 0.926 170 Q CA -0.388 55.290 55.803 -0.209 0.000 0.895 170 Q CB 1.393 30.063 28.738 -0.113 0.000 1.230 170 Q HN 0.448 nan 8.270 nan 0.000 0.450 171 I N 3.346 123.786 120.570 -0.216 0.000 2.359 171 I HA 0.388 4.558 4.170 0.000 0.000 0.294 171 I C -0.182 175.986 176.117 0.085 0.000 0.987 171 I CA -0.714 60.534 61.300 -0.086 0.000 1.225 171 I CB 0.787 38.880 38.000 0.155 0.000 1.366 171 I HN 0.542 nan 8.210 nan 0.000 0.466 172 I N 1.435 122.063 120.570 0.097 0.000 2.863 172 I HA 0.501 4.671 4.170 0.000 0.000 0.311 172 I C -0.040 176.130 176.117 0.088 0.000 1.026 172 I CA -0.652 60.701 61.300 0.088 0.000 1.077 172 I CB 1.543 39.588 38.000 0.075 0.000 1.262 172 I HN 0.688 nan 8.210 nan 0.000 0.461 173 E N 0.836 121.056 120.200 0.034 0.000 2.476 173 E HA -0.212 4.138 4.350 0.000 0.000 0.251 173 E C -0.167 176.425 176.600 -0.014 0.000 1.130 173 E CA 0.415 56.822 56.400 0.011 0.000 0.736 173 E CB -1.301 28.412 29.700 0.023 0.000 1.298 173 E HN 0.795 nan 8.360 nan 0.000 0.400 174 A N 1.623 124.417 122.820 -0.042 0.000 2.327 174 A HA 0.521 4.841 4.320 0.000 0.000 0.283 174 A C 0.100 177.611 177.584 -0.120 0.000 1.127 174 A CA 0.101 52.043 52.037 -0.159 0.000 0.810 174 A CB 0.640 19.620 19.000 -0.034 0.000 1.066 174 A HN 0.292 nan 8.150 nan 0.000 0.492 175 D N -0.813 119.443 120.400 -0.241 0.000 2.570 175 D HA 0.571 5.211 4.640 0.000 0.000 0.244 175 D C -1.092 175.022 176.300 -0.311 0.000 1.178 175 D CA -0.626 53.327 54.000 -0.078 0.000 0.881 175 D CB 1.652 42.449 40.800 -0.006 0.000 1.453 175 D HN 0.635 nan 8.370 nan 0.000 0.447 176 V N 0.029 119.784 119.914 -0.266 0.000 2.925 176 V HA 0.545 4.665 4.120 0.000 0.000 0.311 176 V C -1.816 174.029 176.094 -0.415 0.000 1.104 176 V CA -0.484 61.555 62.300 -0.435 0.000 0.954 176 V CB 2.011 33.627 31.823 -0.346 0.000 1.022 176 V HN 0.780 nan 8.190 nan 0.000 0.427 177 H N 6.062 125.170 119.070 0.062 0.000 2.547 177 H HA 0.559 5.115 4.556 0.000 0.000 0.342 177 H C -1.064 174.313 175.328 0.083 0.000 1.048 177 H CA -0.750 55.339 56.048 0.068 0.000 1.204 177 H CB 1.930 31.735 29.762 0.071 0.000 1.493 177 H HN 0.523 nan 8.280 nan 0.000 0.511 178 L N 3.869 125.188 121.223 0.160 0.000 2.305 178 L HA 0.434 4.774 4.340 0.000 0.000 0.284 178 L C -1.083 175.869 176.870 0.137 0.000 1.013 178 L CA -0.623 54.298 54.840 0.135 0.000 0.819 178 L CB 1.248 43.351 42.059 0.073 0.000 1.227 178 L HN 0.382 nan 8.230 nan 0.000 0.417 179 V N 5.805 125.815 119.914 0.160 0.000 2.531 179 V HA 0.413 4.533 4.120 0.000 0.000 0.301 179 V C -0.316 175.794 176.094 0.026 0.000 1.034 179 V CA -0.791 61.583 62.300 0.123 0.000 0.865 179 V CB 1.672 33.601 31.823 0.177 0.000 0.995 179 V HN 0.715 nan 8.190 nan 0.000 0.424 180 L N 6.469 127.665 121.223 -0.045 0.000 2.349 180 L HA 0.604 4.944 4.340 0.000 0.000 0.275 180 L C -0.392 176.296 176.870 -0.304 0.000 1.115 180 L CA 0.546 55.197 54.840 -0.316 0.000 0.820 180 L CB 1.278 43.193 42.059 -0.241 0.000 1.135 180 L HN 0.477 nan 8.230 nan 0.000 0.445 181 V N 6.176 125.807 119.914 -0.472 0.000 2.444 181 V HA 0.684 4.804 4.120 0.000 0.000 0.294 181 V C -0.168 175.711 176.094 -0.359 0.000 1.022 181 V CA -0.635 61.361 62.300 -0.507 0.000 0.850 181 V CB 1.212 32.632 31.823 -0.672 0.000 0.992 181 V HN 0.963 nan 8.190 nan 0.000 0.426 182 R N 2.049 122.401 120.500 -0.247 0.000 2.817 182 R HA 0.738 5.078 4.340 0.000 0.000 0.268 182 R C -0.975 175.218 176.300 -0.178 0.000 1.027 182 R CA -0.718 55.275 56.100 -0.178 0.000 0.928 182 R CB 1.789 32.000 30.300 -0.149 0.000 1.228 182 R HN 0.416 nan 8.270 nan 0.000 0.469 183 S N 0.569 116.192 115.700 -0.128 0.000 2.523 183 S HA 0.236 4.706 4.470 0.000 0.000 0.275 183 S C -0.717 173.752 174.600 -0.218 0.000 1.281 183 S CA -0.575 57.523 58.200 -0.170 0.000 1.050 183 S CB 0.799 63.971 63.200 -0.046 0.000 0.937 183 S HN 0.460 nan 8.310 nan 0.000 0.492 184 E N 1.497 121.438 120.200 -0.432 0.000 2.392 184 E HA 0.518 4.868 4.350 0.000 0.000 0.269 184 E C -1.010 175.439 176.600 -0.253 0.000 0.924 184 E CA -0.783 55.398 56.400 -0.366 0.000 0.784 184 E CB 1.836 31.269 29.700 -0.445 0.000 1.292 184 E HN 0.438 nan 8.360 nan 0.000 0.447 185 I N 1.825 122.380 120.570 -0.025 0.000 2.362 185 I HA 0.165 4.335 4.170 0.000 0.000 0.289 185 I C 0.331 176.579 176.117 0.218 0.000 0.994 185 I CA -0.540 60.829 61.300 0.115 0.000 1.158 185 I CB 1.574 39.616 38.000 0.071 0.000 1.315 185 I HN 0.459 nan 8.210 nan 0.000 0.451 186 S N 4.407 120.306 115.700 0.331 0.000 2.624 186 S HA 0.178 4.648 4.470 0.000 0.000 0.263 186 S C 0.846 175.523 174.600 0.129 0.000 1.287 186 S CA -0.479 57.872 58.200 0.251 0.000 0.990 186 S CB 1.162 64.462 63.200 0.166 0.000 0.950 186 S HN 0.693 nan 8.310 nan 0.000 0.561 187 Q N 0.331 120.187 119.800 0.093 0.000 2.197 187 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 187 Q C 1.122 177.150 176.000 0.047 0.000 0.984 187 Q CA 1.867 57.706 55.803 0.061 0.000 0.869 187 Q CB -0.361 28.405 28.738 0.047 0.000 0.906 187 Q HN 0.772 nan 8.270 nan 0.000 0.426 188 E N -0.525 119.700 120.200 0.041 0.000 2.494 188 E HA 0.084 4.434 4.350 0.000 0.000 0.193 188 E C 0.735 177.359 176.600 0.039 0.000 1.074 188 E CA 0.546 56.963 56.400 0.028 0.000 0.867 188 E CB 0.049 29.753 29.700 0.008 0.000 0.924 188 E HN 0.461 nan 8.360 nan 0.000 0.502 189 G N 1.361 110.197 108.800 0.060 0.000 2.198 189 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 189 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 189 G C 0.112 175.059 174.900 0.078 0.000 1.025 189 G CA 0.599 45.738 45.100 0.065 0.000 0.769 189 G HN 0.354 nan 8.290 nan 0.000 0.507 190 M N 0.615 120.277 119.600 0.104 0.000 2.264 190 M HA 0.644 5.124 4.480 0.000 0.000 0.352 190 M C -0.183 176.265 176.300 0.246 0.000 1.173 190 M CA -0.640 54.736 55.300 0.128 0.000 1.075 190 M CB 1.525 34.170 32.600 0.074 0.000 1.621 190 M HN -0.065 nan 8.290 nan 0.000 0.457 191 V N 6.749 126.784 119.914 0.200 0.000 2.481 191 V HA 0.608 4.728 4.120 0.000 0.000 0.286 191 V C -0.623 175.642 176.094 0.286 0.000 1.042 191 V CA -0.171 62.244 62.300 0.192 0.000 0.928 191 V CB 1.026 32.895 31.823 0.077 0.000 0.986 191 V HN 0.854 nan 8.190 nan 0.000 0.462 192 F N 3.345 123.307 119.950 0.020 0.000 2.678 192 F HA 0.709 5.236 4.527 0.000 0.000 0.308 192 F C -0.801 175.015 175.800 0.027 0.000 1.118 192 F CA -1.355 56.659 58.000 0.022 0.000 0.959 192 F CB 1.396 40.413 39.000 0.028 0.000 1.305 192 F HN 0.201 nan 8.300 nan 0.000 0.443 193 R N 2.652 123.164 120.500 0.020 0.000 2.297 193 R HA 0.509 4.849 4.340 0.000 0.000 0.308 193 R C -0.743 175.597 176.300 0.066 0.000 1.029 193 R CA -0.704 55.345 56.100 -0.085 0.000 0.929 193 R CB 1.783 32.057 30.300 -0.044 0.000 1.046 193 R HN 0.987 nan 8.270 nan 0.000 0.461 194 R N 2.159 122.620 120.500 -0.065 0.000 2.686 194 R HA 0.391 4.731 4.340 0.000 0.000 0.286 194 R C -1.215 175.107 176.300 0.037 0.000 0.969 194 R CA -0.564 55.618 56.100 0.137 0.000 0.898 194 R CB 1.010 31.346 30.300 0.060 0.000 1.183 194 R HN 0.239 nan 8.270 nan 0.000 0.456 195 F N 2.829 122.715 119.950 -0.108 0.000 2.394 195 F HA 0.375 4.902 4.527 0.000 0.000 0.340 195 F C 0.461 176.117 175.800 -0.241 0.000 1.105 195 F CA -0.100 57.845 58.000 -0.093 0.000 1.124 195 F CB 1.110 40.076 39.000 -0.057 0.000 1.145 195 F HN 0.314 nan 8.300 nan 0.000 0.505 196 H N 1.254 120.377 119.070 0.089 0.000 2.547 196 H HA 0.168 4.724 4.556 0.000 0.000 0.342 196 H C -1.140 174.224 175.328 0.060 0.000 1.048 196 H CA -0.888 55.202 56.048 0.070 0.000 1.204 196 H CB 2.083 31.862 29.762 0.028 0.000 1.493 196 H HN 0.465 nan 8.280 nan 0.000 0.511 197 D N 3.084 123.581 120.400 0.163 0.000 2.308 197 D HA 0.195 4.835 4.640 0.000 0.000 0.251 197 D C -0.396 175.963 176.300 0.098 0.000 1.127 197 D CA -0.285 53.787 54.000 0.120 0.000 0.876 197 D CB 0.873 41.727 40.800 0.090 0.000 1.176 197 D HN 0.329 nan 8.370 nan 0.000 0.446 198 L N 3.180 124.424 121.223 0.035 0.000 2.282 198 L HA 0.335 4.675 4.340 0.000 0.000 0.288 198 L C 0.695 177.619 176.870 0.090 0.000 1.033 198 L CA -0.911 53.880 54.840 -0.081 0.000 0.807 198 L CB 1.399 43.172 42.059 -0.478 0.000 1.209 198 L HN 0.459 nan 8.230 nan 0.000 0.423 199 T N 1.661 116.349 114.554 0.223 0.000 2.901 199 T HA 0.448 4.798 4.350 0.000 0.000 0.301 199 T C -0.078 174.795 174.700 0.287 0.000 1.012 199 T CA -0.589 61.643 62.100 0.220 0.000 1.135 199 T CB 0.604 69.569 68.868 0.162 0.000 0.936 199 T HN 0.313 nan 8.240 nan 0.000 0.539 200 L N 3.367 124.705 121.223 0.193 0.000 2.344 200 L HA 0.356 4.696 4.340 0.000 0.000 0.272 200 L C 2.237 179.198 176.870 0.152 0.000 1.035 200 L CA -0.961 53.982 54.840 0.171 0.000 0.807 200 L CB 1.577 43.715 42.059 0.131 0.000 1.237 200 L HN 1.011 nan 8.230 nan 0.000 0.442 201 T N -0.904 113.734 114.554 0.141 0.000 2.881 201 T HA -0.168 4.182 4.350 0.000 0.000 0.270 201 T C 0.775 175.571 174.700 0.159 0.000 1.068 201 T CA 0.850 63.042 62.100 0.154 0.000 1.131 201 T CB -0.051 68.929 68.868 0.186 0.000 0.871 201 T HN 0.638 nan 8.240 nan 0.000 0.479 202 R N 0.330 120.938 120.500 0.180 0.000 2.542 202 R HA 0.383 4.723 4.340 0.000 0.000 0.284 202 R C -0.201 176.283 176.300 0.307 0.000 1.167 202 R CA 0.144 56.374 56.100 0.217 0.000 1.000 202 R CB 1.223 31.657 30.300 0.224 0.000 1.229 202 R HN 0.152 nan 8.270 nan 0.000 0.416 203 S N 3.083 118.938 115.700 0.258 0.000 2.568 203 S HA 0.354 4.824 4.470 0.000 0.000 0.232 203 S C 0.370 175.178 174.600 0.346 0.000 0.975 203 S CA -0.497 57.872 58.200 0.282 0.000 0.949 203 S CB 0.236 63.546 63.200 0.183 0.000 0.829 203 S HN 0.616 nan 8.310 nan 0.000 0.479 204 R N 0.482 121.149 120.500 0.279 0.000 2.744 204 R HA 0.639 4.979 4.340 0.000 0.000 0.279 204 R C -1.558 174.601 176.300 -0.235 0.000 0.977 204 R CA -0.186 55.971 56.100 0.096 0.000 0.906 204 R CB 2.121 32.445 30.300 0.041 0.000 1.197 204 R HN 0.170 nan 8.270 nan 0.000 0.463 205 S N 3.062 118.515 115.700 -0.413 0.000 2.707 205 S HA 0.389 4.859 4.470 0.000 0.000 0.303 205 S C -2.094 172.363 174.600 -0.239 0.000 1.132 205 S CA -1.862 55.986 58.200 -0.587 0.000 1.046 205 S CB 1.461 64.011 63.200 -1.084 0.000 1.004 205 S HN 0.450 nan 8.310 nan 0.000 0.483 206 P HA 0.137 nan 4.420 nan 0.000 0.215 206 P C -0.172 177.104 177.300 -0.040 0.000 1.157 206 P CA 0.854 63.907 63.100 -0.078 0.000 0.859 206 P CB 0.108 31.767 31.700 -0.068 0.000 0.786 207 I N -0.865 119.679 120.570 -0.044 0.000 2.466 207 I HA 0.206 4.376 4.170 0.000 0.000 0.279 207 I C -0.729 175.417 176.117 0.048 0.000 1.033 207 I CA -0.777 60.522 61.300 -0.003 0.000 1.123 207 I CB 1.081 39.067 38.000 -0.024 0.000 1.237 207 I HN -0.238 nan 8.210 nan 0.000 0.460 208 F N 6.610 126.514 119.950 -0.075 0.000 2.368 208 F HA 0.393 4.920 4.527 0.000 0.000 0.362 208 F C 1.108 176.879 175.800 -0.049 0.000 1.137 208 F CA -0.490 57.484 58.000 -0.043 0.000 1.161 208 F CB 0.824 39.888 39.000 0.107 0.000 1.265 208 F HN 0.515 nan 8.300 nan 0.000 0.530 209 S N 4.345 119.872 115.700 -0.289 0.000 2.593 209 S HA 0.278 4.748 4.470 0.000 0.000 0.235 209 S C 0.726 175.101 174.600 -0.376 0.000 1.059 209 S CA -0.090 57.903 58.200 -0.344 0.000 0.953 209 S CB 0.120 63.223 63.200 -0.162 0.000 0.897 209 S HN 0.557 nan 8.310 nan 0.000 0.507 210 L N 0.054 121.106 121.223 -0.285 0.000 3.569 210 L HA 0.559 4.899 4.340 0.000 0.000 0.178 210 L C 0.572 177.363 176.870 -0.132 0.000 1.286 210 L CA -0.000 54.737 54.840 -0.170 0.000 0.952 210 L CB 0.175 42.258 42.059 0.040 0.000 1.540 210 L HN 0.286 nan 8.230 nan 0.000 0.661 211 S N -1.559 114.211 115.700 0.116 0.000 2.595 211 S HA 0.587 5.057 4.470 0.000 0.000 0.281 211 S C -2.471 172.409 174.600 0.467 0.000 1.117 211 S CA -0.367 57.992 58.200 0.266 0.000 0.873 211 S CB 1.885 65.165 63.200 0.132 0.000 1.108 211 S HN 0.235 nan 8.310 nan 0.000 0.477 212 W N 2.617 124.027 121.300 0.183 0.000 3.423 212 W HA 0.447 5.107 4.660 0.000 0.000 0.330 212 W C -1.658 174.828 176.519 -0.055 0.000 1.102 212 W CA -0.525 56.862 57.345 0.069 0.000 1.261 212 W CB 0.856 30.335 29.460 0.032 0.000 1.283 212 W HN 0.505 nan 8.180 nan 0.000 0.447 213 T N 5.342 119.995 114.554 0.165 0.000 2.738 213 T HA 0.428 4.778 4.350 0.000 0.000 0.298 213 T C -0.211 174.371 174.700 -0.197 0.000 0.962 213 T CA -0.222 61.809 62.100 -0.114 0.000 0.972 213 T CB 0.785 69.616 68.868 -0.062 0.000 0.928 213 T HN 0.172 nan 8.240 nan 0.000 0.474 214 V N 5.871 125.538 119.914 -0.412 0.000 2.567 214 V HA 0.520 4.640 4.120 0.000 0.000 0.289 214 V C 0.143 176.130 176.094 -0.178 0.000 1.049 214 V CA -0.461 61.599 62.300 -0.401 0.000 0.969 214 V CB 1.214 32.709 31.823 -0.547 0.000 0.995 214 V HN 0.843 nan 8.190 nan 0.000 0.471 215 M N 4.577 124.124 119.600 -0.088 0.000 2.326 215 M HA 0.412 4.892 4.480 0.000 0.000 0.292 215 M C -0.956 175.388 176.300 0.074 0.000 1.081 215 M CA -0.390 54.885 55.300 -0.040 0.000 0.919 215 M CB 2.247 34.772 32.600 -0.124 0.000 1.634 215 M HN 0.743 nan 8.290 nan 0.000 0.451 216 H N 4.125 123.179 119.070 -0.027 0.000 2.792 216 H HA 0.434 4.990 4.556 0.000 0.000 0.298 216 H C -2.803 172.542 175.328 0.028 0.000 1.042 216 H CA -1.735 54.320 56.048 0.013 0.000 1.300 216 H CB 1.465 31.231 29.762 0.006 0.000 1.431 216 H HN 0.246 nan 8.280 nan 0.000 0.496 217 P HA 0.048 nan 4.420 nan 0.000 0.267 217 P C 0.225 177.245 177.300 -0.466 0.000 1.205 217 P CA 0.272 63.242 63.100 -0.216 0.000 0.765 217 P CB 0.890 32.550 31.700 -0.066 0.000 0.828 218 I N 4.070 124.488 120.570 -0.254 0.000 2.260 218 I HA 0.089 4.259 4.170 0.000 0.000 0.297 218 I C 0.888 177.021 176.117 0.026 0.000 1.143 218 I CA -0.244 60.973 61.300 -0.138 0.000 1.271 218 I CB -0.216 37.792 38.000 0.013 0.000 1.461 218 I HN 0.336 nan 8.210 nan 0.000 0.530 219 D N 3.508 123.843 120.400 -0.109 0.000 0.000 219 D HA 0.149 4.789 4.640 0.000 0.000 0.000 219 D C 1.388 177.380 176.300 -0.513 0.000 0.000 219 D CA -0.516 53.327 54.000 -0.263 0.000 0.000 219 D CB 0.362 40.811 40.800 -0.585 0.000 0.000 219 D HN 0.355 nan 8.370 nan 0.000 0.000 220 H N -0.511 118.160 119.070 -0.665 0.000 2.362 220 H HA -0.213 4.343 4.556 0.000 0.000 0.294 220 H C 1.109 176.110 175.328 -0.546 0.000 1.113 220 H CA 1.844 57.303 56.048 -0.982 0.000 1.253 220 H CB -1.000 28.314 29.762 -0.747 0.000 1.363 220 H HN 0.491 nan 8.280 nan 0.000 0.494 221 H N 0.521 119.376 119.070 -0.360 0.000 2.547 221 H HA 0.135 4.691 4.556 0.000 0.000 0.272 221 H C 0.848 176.163 175.328 -0.022 0.000 0.989 221 H CA 0.479 56.450 56.048 -0.129 0.000 1.214 221 H CB 0.052 29.747 29.762 -0.112 0.000 1.389 221 H HN 0.221 nan 8.280 nan 0.000 0.577 222 S N 2.523 118.274 115.700 0.084 0.000 2.549 222 S HA 0.051 4.521 4.470 0.000 0.000 0.279 222 S C -1.218 173.502 174.600 0.199 0.000 1.321 222 S CA -1.288 57.043 58.200 0.218 0.000 1.054 222 S CB 1.117 64.453 63.200 0.227 0.000 0.899 222 S HN 0.101 nan 8.310 nan 0.000 0.497 223 P HA 0.027 nan 4.420 nan 0.000 0.234 223 P C 0.750 178.076 177.300 0.044 0.000 1.167 223 P CA 0.700 63.794 63.100 -0.010 0.000 0.763 223 P CB -0.361 31.144 31.700 -0.324 0.000 0.835 224 I N -6.661 114.013 120.570 0.175 0.000 3.974 224 I HA 0.290 4.460 4.170 0.000 0.000 0.334 224 I C 0.384 176.627 176.117 0.209 0.000 1.437 224 I CA -1.142 60.271 61.300 0.188 0.000 1.113 224 I CB -0.701 37.444 38.000 0.241 0.000 1.063 224 I HN -0.338 nan 8.210 nan 0.000 0.400 225 Y N 3.435 123.791 120.300 0.093 0.000 2.721 225 Y HA 0.328 4.878 4.550 0.000 0.000 0.329 225 Y C 1.531 177.476 175.900 0.075 0.000 1.211 225 Y CA 1.202 59.346 58.100 0.073 0.000 1.512 225 Y CB 0.451 38.943 38.460 0.054 0.000 1.249 225 Y HN 0.486 nan 8.280 nan 0.000 0.549 226 G N 3.563 112.114 108.800 -0.415 0.000 2.179 226 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 226 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 226 G C 0.063 174.916 174.900 -0.079 0.000 0.977 226 G CA 0.246 45.175 45.100 -0.284 0.000 0.641 226 G HN 0.607 nan 8.290 nan 0.000 0.533 227 E N 1.235 121.448 120.200 0.021 0.000 2.349 227 E HA 0.656 5.006 4.350 0.000 0.000 0.265 227 E C 0.910 177.574 176.600 0.107 0.000 1.064 227 E CA 0.537 56.989 56.400 0.086 0.000 0.886 227 E CB 0.910 30.707 29.700 0.162 0.000 1.036 227 E HN 0.540 nan 8.360 nan 0.000 0.413 228 T N -0.973 113.571 114.554 -0.015 0.000 2.910 228 T HA 0.250 4.600 4.350 0.000 0.000 0.287 228 T C 0.860 175.402 174.700 -0.263 0.000 1.050 228 T CA -0.760 61.158 62.100 -0.304 0.000 1.011 228 T CB 1.138 69.799 68.868 -0.344 0.000 1.195 228 T HN 0.373 nan 8.240 nan 0.000 0.540 229 D N -0.061 119.918 120.400 -0.702 0.000 2.172 229 D HA -0.223 4.417 4.640 0.000 0.000 0.196 229 D C 1.490 177.713 176.300 -0.127 0.000 0.999 229 D CA 1.754 55.573 54.000 -0.302 0.000 0.856 229 D CB 0.090 40.568 40.800 -0.537 0.000 0.934 229 D HN 0.808 nan 8.370 nan 0.000 0.453 230 E N -0.547 119.541 120.200 -0.187 0.000 2.046 230 E HA -0.142 4.208 4.350 0.000 0.000 0.190 230 E C 2.053 178.604 176.600 -0.081 0.000 0.982 230 E CA 1.825 58.153 56.400 -0.121 0.000 0.800 230 E CB -0.062 29.559 29.700 -0.132 0.000 0.756 230 E HN 0.388 nan 8.360 nan 0.000 0.449 231 T N -0.524 113.989 114.554 -0.068 0.000 2.867 231 T HA -0.070 4.280 4.350 0.000 0.000 0.268 231 T C 2.122 176.813 174.700 -0.014 0.000 1.057 231 T CA 0.773 62.849 62.100 -0.040 0.000 1.136 231 T CB -0.384 68.468 68.868 -0.027 0.000 0.874 231 T HN 0.115 nan 8.240 nan 0.000 0.466 232 L N 0.211 121.458 121.223 0.040 0.000 2.046 232 L HA -0.030 4.310 4.340 0.000 0.000 0.208 232 L C 3.318 180.190 176.870 0.004 0.000 1.077 232 L CA 1.482 56.367 54.840 0.074 0.000 0.747 232 L CB -0.554 41.639 42.059 0.223 0.000 0.896 232 L HN 0.208 nan 8.230 nan 0.000 0.432 233 R N 0.135 120.625 120.500 -0.017 0.000 2.083 233 R HA -0.161 4.179 4.340 0.000 0.000 0.237 233 R C 2.119 178.282 176.300 -0.229 0.000 1.137 233 R CA 1.714 57.761 56.100 -0.089 0.000 0.951 233 R CB -0.379 29.877 30.300 -0.074 0.000 0.851 233 R HN 0.428 nan 8.270 nan 0.000 0.434 234 N N 0.185 118.775 118.700 -0.183 0.000 2.289 234 N HA -0.110 4.630 4.740 0.000 0.000 0.184 234 N C 1.557 176.927 175.510 -0.234 0.000 1.016 234 N CA 1.664 54.580 53.050 -0.223 0.000 0.872 234 N CB -0.152 38.266 38.487 -0.115 0.000 0.973 234 N HN 0.251 nan 8.380 nan 0.000 0.433 235 S N -0.528 115.087 115.700 -0.141 0.000 2.593 235 S HA 0.022 4.492 4.470 0.000 0.000 0.217 235 S C 0.036 174.651 174.600 0.025 0.000 0.966 235 S CA -0.179 57.991 58.200 -0.050 0.000 0.914 235 S CB -0.337 62.835 63.200 -0.047 0.000 0.776 235 S HN 0.309 nan 8.310 nan 0.000 0.523 236 H N 0.402 119.442 119.070 -0.050 0.000 2.880 236 H HA -0.113 4.443 4.556 0.000 0.000 0.304 236 H C -0.689 174.582 175.328 -0.094 0.000 1.259 236 H CA 0.705 56.718 56.048 -0.057 0.000 1.153 236 H CB -2.215 27.508 29.762 -0.065 0.000 1.395 236 H HN 0.435 nan 8.280 nan 0.000 0.420 237 S N 1.151 116.831 115.700 -0.033 0.000 2.531 237 S HA 0.248 4.718 4.470 0.000 0.000 0.279 237 S C 0.814 175.318 174.600 -0.160 0.000 1.305 237 S CA -0.151 57.957 58.200 -0.153 0.000 1.058 237 S CB 1.541 64.660 63.200 -0.135 0.000 0.899 237 S HN 0.294 nan 8.310 nan 0.000 0.493 238 E N 1.007 121.014 120.200 -0.323 0.000 2.378 238 E HA 0.568 4.918 4.350 0.000 0.000 0.265 238 E C -1.437 174.848 176.600 -0.524 0.000 0.932 238 E CA -0.694 55.578 56.400 -0.213 0.000 0.795 238 E CB 1.389 31.026 29.700 -0.106 0.000 1.296 238 E HN 0.414 nan 8.360 nan 0.000 0.438 239 F N 1.195 121.173 119.950 0.046 0.000 2.529 239 F HA 0.415 4.942 4.527 0.000 0.000 0.320 239 F C -0.716 175.142 175.800 0.097 0.000 1.118 239 F CA -0.892 57.151 58.000 0.072 0.000 0.915 239 F CB 1.362 40.426 39.000 0.107 0.000 1.161 239 F HN 0.174 nan 8.300 nan 0.000 0.445 240 L N 4.277 125.613 121.223 0.189 0.000 2.365 240 L HA 0.909 5.249 4.340 0.000 0.000 0.273 240 L C -1.433 175.537 176.870 0.167 0.000 1.000 240 L CA -0.688 54.223 54.840 0.119 0.000 0.819 240 L CB 1.884 43.979 42.059 0.060 0.000 1.284 240 L HN 0.373 nan 8.230 nan 0.000 0.418 241 V N 5.408 125.399 119.914 0.128 0.000 2.588 241 V HA 0.553 4.673 4.120 0.000 0.000 0.304 241 V C -0.822 175.375 176.094 0.172 0.000 1.042 241 V CA -0.604 61.795 62.300 0.166 0.000 0.877 241 V CB 1.627 33.567 31.823 0.195 0.000 0.996 241 V HN 0.711 nan 8.190 nan 0.000 0.425 242 L N 4.974 126.331 121.223 0.223 0.000 2.346 242 L HA 0.774 5.114 4.340 0.000 0.000 0.276 242 L C -1.158 175.826 176.870 0.190 0.000 1.006 242 L CA -0.272 54.732 54.840 0.274 0.000 0.817 242 L CB 1.562 43.840 42.059 0.366 0.000 1.272 242 L HN 0.615 nan 8.230 nan 0.000 0.421 243 F N 3.880 123.918 119.950 0.146 0.000 2.532 243 F HA 0.830 5.357 4.527 0.000 0.000 0.321 243 F C -0.490 175.386 175.800 0.127 0.000 1.089 243 F CA 0.119 58.145 58.000 0.043 0.000 0.926 243 F CB 1.995 41.043 39.000 0.081 0.000 1.168 243 F HN 0.724 nan 8.300 nan 0.000 0.459 244 T N 1.713 115.811 114.554 -0.759 0.000 2.883 244 T HA 0.943 5.293 4.350 0.000 0.000 0.301 244 T C -0.635 173.686 174.700 -0.632 0.000 1.158 244 T CA -0.429 61.452 62.100 -0.365 0.000 1.007 244 T CB 1.488 70.336 68.868 -0.033 0.000 1.186 244 T HN 1.288 nan 8.240 nan 0.000 0.499 245 G N -0.115 108.605 108.800 -0.134 0.000 2.430 245 G HA2 0.477 4.437 3.960 0.000 0.000 0.300 245 G HA3 0.477 4.437 3.960 0.000 0.000 0.300 245 G C -2.099 172.905 174.900 0.173 0.000 1.330 245 G CA -0.909 44.183 45.100 -0.013 0.000 0.813 245 G HN 1.117 nan 8.290 nan 0.000 0.487 246 H N 0.188 119.313 119.070 0.092 0.000 2.597 246 H HA 0.516 5.072 4.556 0.000 0.000 0.303 246 H C -0.375 175.037 175.328 0.140 0.000 1.057 246 H CA -0.491 55.632 56.048 0.125 0.000 1.261 246 H CB 0.483 30.295 29.762 0.084 0.000 1.397 246 H HN 0.432 nan 8.280 nan 0.000 0.461 247 H N 4.695 123.663 119.070 -0.169 0.000 2.878 247 H HA 0.034 4.590 4.556 0.000 0.000 0.290 247 H C 0.707 175.880 175.328 -0.258 0.000 1.065 247 H CA 0.460 56.447 56.048 -0.102 0.000 1.477 247 H CB 0.670 30.482 29.762 0.084 0.000 1.484 247 H HN 0.898 nan 8.280 nan 0.000 0.504 248 E N 3.398 123.615 120.200 0.028 0.000 2.107 248 E HA -0.113 4.237 4.350 0.000 0.000 0.191 248 E C 2.004 178.590 176.600 -0.024 0.000 0.982 248 E CA 0.813 57.230 56.400 0.029 0.000 0.809 248 E CB 0.244 29.959 29.700 0.024 0.000 0.756 248 E HN 0.745 nan 8.360 nan 0.000 0.459 249 A N 0.965 123.759 122.820 -0.043 0.000 1.903 249 A HA -0.200 4.120 4.320 0.000 0.000 0.219 249 A C 1.678 178.937 177.584 -0.541 0.000 1.191 249 A CA 1.595 53.336 52.037 -0.492 0.000 0.638 249 A CB -0.713 17.625 19.000 -1.103 0.000 0.823 249 A HN 0.276 nan 8.150 nan 0.000 0.451 250 F N -1.924 117.974 119.950 -0.088 0.000 2.678 250 F HA 0.497 5.024 4.527 0.000 0.000 0.305 250 F C 1.403 177.162 175.800 -0.068 0.000 1.090 250 F CA 0.288 58.219 58.000 -0.114 0.000 1.272 250 F CB 0.241 39.142 39.000 -0.166 0.000 1.060 250 F HN 0.290 nan 8.300 nan 0.000 0.576 251 A N 1.580 124.430 122.820 0.051 0.000 2.704 251 A HA -0.241 4.079 4.320 0.000 0.000 0.299 251 A C 0.318 177.940 177.584 0.063 0.000 1.507 251 A CA 1.494 53.578 52.037 0.078 0.000 0.776 251 A CB -2.263 16.832 19.000 0.157 0.000 1.027 251 A HN 0.668 nan 8.150 nan 0.000 0.475 252 Q N -1.727 117.994 119.800 -0.131 0.000 2.590 252 Q HA 0.636 4.976 4.340 0.000 0.000 0.295 252 Q C -0.921 175.065 176.000 -0.024 0.000 0.973 252 Q CA -1.280 54.531 55.803 0.014 0.000 0.768 252 Q CB 0.600 29.401 28.738 0.103 0.000 1.479 252 Q HN 0.236 nan 8.270 nan 0.000 0.419 253 N N 0.602 119.399 118.700 0.161 0.000 2.520 253 N HA 0.384 5.124 4.740 0.000 0.000 0.273 253 N C -0.435 175.190 175.510 0.193 0.000 1.155 253 N CA -0.102 53.066 53.050 0.197 0.000 0.967 253 N CB 1.477 40.097 38.487 0.222 0.000 1.092 253 N HN 0.523 nan 8.380 nan 0.000 0.457 254 V N -0.452 119.605 119.914 0.237 0.000 3.046 254 V HA 0.725 4.845 4.120 0.000 0.000 0.316 254 V C -0.385 175.905 176.094 0.328 0.000 1.104 254 V CA -0.788 61.662 62.300 0.251 0.000 1.006 254 V CB 2.313 34.317 31.823 0.301 0.000 1.058 254 V HN 0.891 nan 8.190 nan 0.000 0.440 255 H N 1.045 120.269 119.070 0.256 0.000 3.016 255 H HA 0.909 5.465 4.556 0.000 0.000 0.362 255 H C -1.102 174.427 175.328 0.335 0.000 1.233 255 H CA -0.500 55.727 56.048 0.298 0.000 1.124 255 H CB 1.891 31.772 29.762 0.199 0.000 1.850 255 H HN 1.309 nan 8.280 nan 0.000 0.549 256 A N 2.233 125.353 122.820 0.501 0.000 2.572 256 A HA 0.694 5.014 4.320 0.000 0.000 0.295 256 A C -0.942 176.966 177.584 0.539 0.000 1.072 256 A CA -0.974 51.323 52.037 0.433 0.000 0.691 256 A CB 2.174 21.413 19.000 0.398 0.000 1.291 256 A HN 0.940 nan 8.150 nan 0.000 0.404 257 R N 0.738 121.447 120.500 0.348 0.000 2.808 257 R HA 0.876 5.216 4.340 0.000 0.000 0.272 257 R C -1.148 174.967 176.300 -0.308 0.000 0.995 257 R CA -0.806 55.352 56.100 0.097 0.000 0.917 257 R CB 1.714 32.092 30.300 0.130 0.000 1.217 257 R HN 0.888 nan 8.270 nan 0.000 0.471 258 H N -0.441 118.257 119.070 -0.620 0.000 3.042 258 H HA 0.699 5.255 4.556 0.000 0.000 0.346 258 H C -1.987 173.037 175.328 -0.506 0.000 1.294 258 H CA -0.070 55.504 56.048 -0.791 0.000 1.141 258 H CB 2.469 31.268 29.762 -1.605 0.000 1.872 258 H HN 1.002 nan 8.280 nan 0.000 0.541 259 A N 2.095 124.460 122.820 -0.759 0.000 2.539 259 A HA 0.660 4.980 4.320 0.000 0.000 0.296 259 A C -2.046 175.229 177.584 -0.514 0.000 1.073 259 A CA -0.522 51.274 52.037 -0.402 0.000 0.700 259 A CB 1.140 19.992 19.000 -0.247 0.000 1.296 259 A HN 0.506 nan 8.150 nan 0.000 0.405 260 Y N 0.584 120.925 120.300 0.068 0.000 2.462 260 Y HA 0.568 5.118 4.550 0.000 0.000 0.346 260 Y C 0.897 176.890 175.900 0.156 0.000 0.976 260 Y CA -0.335 57.835 58.100 0.118 0.000 1.044 260 Y CB 2.420 40.977 38.460 0.160 0.000 1.230 260 Y HN 0.843 nan 8.280 nan 0.000 0.455 261 S N -0.667 115.194 115.700 0.268 0.000 2.707 261 S HA 0.208 4.678 4.470 0.000 0.000 0.276 261 S C 0.847 175.602 174.600 0.258 0.000 1.179 261 S CA -0.674 57.655 58.200 0.214 0.000 0.992 261 S CB 0.907 64.181 63.200 0.123 0.000 1.030 261 S HN 0.871 nan 8.310 nan 0.000 0.554 262 C N 0.850 120.285 119.300 0.225 0.000 2.413 262 C HA -0.085 4.375 4.460 0.000 0.000 0.277 262 C C 2.321 177.421 174.990 0.183 0.000 1.265 262 C CA 0.860 60.019 59.018 0.234 0.000 1.752 262 C CB -1.524 26.330 27.740 0.189 0.000 1.998 262 C HN 0.857 nan 8.230 nan 0.000 0.489 263 D N 0.656 121.141 120.400 0.141 0.000 2.239 263 D HA -0.134 4.506 4.640 0.000 0.000 0.202 263 D C 1.453 177.818 176.300 0.108 0.000 0.993 263 D CA 1.262 55.329 54.000 0.113 0.000 0.874 263 D CB -0.447 40.407 40.800 0.090 0.000 0.922 263 D HN 0.713 nan 8.370 nan 0.000 0.464 264 E N -0.102 120.169 120.200 0.118 0.000 2.499 264 E HA 0.205 4.555 4.350 0.000 0.000 0.199 264 E C 0.260 176.847 176.600 -0.022 0.000 1.016 264 E CA -0.145 56.316 56.400 0.103 0.000 0.933 264 E CB 0.832 30.672 29.700 0.234 0.000 1.050 264 E HN 0.258 nan 8.360 nan 0.000 0.462 265 I N 2.461 123.000 120.570 -0.052 0.000 2.321 265 I HA 0.177 4.347 4.170 0.000 0.000 0.291 265 I C -0.250 175.782 176.117 -0.141 0.000 0.998 265 I CA -0.954 60.208 61.300 -0.230 0.000 1.227 265 I CB 1.094 38.866 38.000 -0.379 0.000 1.368 265 I HN -0.049 nan 8.210 nan 0.000 0.466 266 I N 5.924 126.370 120.570 -0.207 0.000 2.281 266 I HA 0.092 4.262 4.170 0.000 0.000 0.293 266 I C -0.370 175.660 176.117 -0.146 0.000 1.085 266 I CA -0.822 60.413 61.300 -0.109 0.000 1.257 266 I CB -0.472 37.434 38.000 -0.156 0.000 1.430 266 I HN 0.484 nan 8.210 nan 0.000 0.489 267 W N 6.005 127.241 121.300 -0.107 0.000 2.489 267 W HA 0.435 5.095 4.660 0.000 0.000 0.327 267 W C 1.468 177.942 176.519 -0.075 0.000 1.436 267 W CA 1.136 58.428 57.345 -0.088 0.000 1.315 267 W CB 0.215 29.636 29.460 -0.065 0.000 1.373 267 W HN 0.877 nan 8.180 nan 0.000 0.557 268 G N 1.894 110.742 108.800 0.080 0.000 2.234 268 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 268 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 268 G C 0.640 175.540 174.900 0.001 0.000 0.997 268 G CA -0.393 44.743 45.100 0.060 0.000 0.623 268 G HN 0.950 nan 8.290 nan 0.000 0.514 269 G N 0.434 109.177 108.800 -0.095 0.000 2.634 269 G HA2 0.585 4.545 3.960 0.000 0.000 0.255 269 G HA3 0.585 4.545 3.960 0.000 0.000 0.255 269 G C -0.128 174.655 174.900 -0.194 0.000 1.205 269 G CA 0.372 45.357 45.100 -0.192 0.000 0.884 269 G HN 1.364 nan 8.290 nan 0.000 0.549 270 H N -1.110 117.809 119.070 -0.251 0.000 2.894 270 H HA 0.363 4.919 4.556 0.000 0.000 0.367 270 H C -1.301 173.868 175.328 -0.265 0.000 1.144 270 H CA -1.047 54.849 56.048 -0.254 0.000 1.180 270 H CB 0.839 30.543 29.762 -0.096 0.000 1.758 270 H HN 0.306 nan 8.280 nan 0.000 0.541 271 F N 1.266 121.211 119.950 -0.008 0.000 2.506 271 F HA 0.161 4.688 4.527 0.000 0.000 0.351 271 F C 0.884 176.676 175.800 -0.013 0.000 1.136 271 F CA -0.291 57.650 58.000 -0.097 0.000 1.298 271 F CB 0.888 39.785 39.000 -0.171 0.000 1.145 271 F HN 0.213 nan 8.300 nan 0.000 0.593 272 V N 1.840 121.843 119.914 0.147 0.000 2.644 272 V HA 0.052 4.172 4.120 0.000 0.000 0.295 272 V C -0.157 175.979 176.094 0.069 0.000 1.053 272 V CA -0.845 61.516 62.300 0.102 0.000 0.987 272 V CB 1.511 33.359 31.823 0.041 0.000 1.006 272 V HN 0.633 nan 8.190 nan 0.000 0.472 273 D N 2.550 123.001 120.400 0.086 0.000 2.648 273 D HA -0.083 4.557 4.640 0.000 0.000 0.229 273 D C 0.492 176.781 176.300 -0.018 0.000 1.119 273 D CA 0.724 54.765 54.000 0.068 0.000 0.850 273 D CB 1.211 42.084 40.800 0.122 0.000 1.169 273 D HN 0.254 nan 8.370 nan 0.000 0.489 274 V N 4.505 124.304 119.914 -0.192 0.000 3.650 274 V HA 0.181 4.301 4.120 0.000 0.000 0.271 274 V C 0.184 176.077 176.094 -0.336 0.000 1.281 274 V CA 0.047 62.162 62.300 -0.309 0.000 1.120 274 V CB -0.541 31.049 31.823 -0.388 0.000 0.856 274 V HN 0.389 nan 8.190 nan 0.000 0.443 275 F N -0.169 119.805 119.950 0.040 0.000 2.378 275 F HA 0.527 5.054 4.527 0.000 0.000 0.325 275 F C 0.790 176.605 175.800 0.024 0.000 1.097 275 F CA -0.135 57.881 58.000 0.027 0.000 1.079 275 F CB 1.398 40.411 39.000 0.022 0.000 1.240 275 F HN -0.194 nan 8.300 nan 0.000 0.519 276 T N -0.470 114.220 114.554 0.227 0.000 2.858 276 T HA 0.495 4.845 4.350 0.000 0.000 0.285 276 T C -1.007 173.750 174.700 0.096 0.000 1.052 276 T CA -0.654 61.519 62.100 0.123 0.000 1.009 276 T CB 1.865 70.784 68.868 0.084 0.000 1.241 276 T HN 0.469 nan 8.240 nan 0.000 0.542 277 T N 2.084 116.674 114.554 0.061 0.000 2.841 277 T HA 0.580 4.930 4.350 0.000 0.000 0.285 277 T C -0.856 173.862 174.700 0.030 0.000 0.991 277 T CA -0.528 61.595 62.100 0.039 0.000 0.966 277 T CB 0.833 69.719 68.868 0.030 0.000 0.962 277 T HN 0.125 nan 8.240 nan 0.000 0.438 278 L N 5.028 126.264 121.223 0.022 0.000 2.439 278 L HA 0.379 4.719 4.340 0.000 0.000 0.261 278 L C -1.168 175.709 176.870 0.011 0.000 1.153 278 L CA -1.954 52.896 54.840 0.016 0.000 0.808 278 L CB 0.222 42.289 42.059 0.013 0.000 1.126 278 L HN 0.351 nan 8.230 nan 0.000 0.460 279 P HA -0.226 nan 4.420 nan 0.000 0.217 279 P C 0.835 178.137 177.300 0.004 0.000 1.162 279 P CA 1.626 64.730 63.100 0.007 0.000 0.901 279 P CB 0.054 31.757 31.700 0.005 0.000 0.793 280 D N -2.129 118.272 120.400 0.002 0.000 2.218 280 D HA -0.033 4.607 4.640 0.000 0.000 0.204 280 D C 1.485 177.784 176.300 -0.002 0.000 0.976 280 D CA 1.673 55.673 54.000 -0.001 0.000 0.853 280 D CB -0.945 39.853 40.800 -0.003 0.000 0.939 280 D HN 0.342 nan 8.370 nan 0.000 0.481 281 G N -0.753 108.046 108.800 -0.001 0.000 2.227 281 G HA2 -0.232 3.728 3.960 0.000 0.000 0.168 281 G HA3 -0.232 3.728 3.960 0.000 0.000 0.168 281 G C 0.358 175.254 174.900 -0.007 0.000 1.006 281 G CA -0.136 44.962 45.100 -0.003 0.000 0.684 281 G HN 0.442 nan 8.290 nan 0.000 0.489 282 R N 0.232 120.728 120.500 -0.007 0.000 2.863 282 R HA 0.498 4.838 4.340 0.000 0.000 0.273 282 R C 0.063 176.358 176.300 -0.009 0.000 1.057 282 R CA -0.049 56.043 56.100 -0.013 0.000 1.191 282 R CB 0.261 30.555 30.300 -0.010 0.000 1.104 282 R HN 0.066 nan 8.270 nan 0.000 0.519 283 R N 0.215 120.703 120.500 -0.021 0.000 2.494 283 R HA 0.492 4.832 4.340 0.000 0.000 0.305 283 R C -1.136 175.180 176.300 0.028 0.000 0.959 283 R CA -0.612 55.482 56.100 -0.011 0.000 0.864 283 R CB 2.097 32.342 30.300 -0.092 0.000 1.159 283 R HN 0.665 nan 8.270 nan 0.000 0.446 284 A N 2.688 125.564 122.820 0.094 0.000 2.401 284 A HA 0.494 4.814 4.320 0.000 0.000 0.310 284 A C -1.078 176.649 177.584 0.238 0.000 1.075 284 A CA -0.762 51.348 52.037 0.122 0.000 0.746 284 A CB 1.414 20.454 19.000 0.066 0.000 1.277 284 A HN 0.559 nan 8.150 nan 0.000 0.425 285 L N 1.407 122.762 121.223 0.220 0.000 2.361 285 L HA 0.344 4.684 4.340 0.000 0.000 0.278 285 L C -0.453 176.428 176.870 0.018 0.000 1.113 285 L CA 0.233 55.149 54.840 0.127 0.000 0.849 285 L CB 0.472 42.558 42.059 0.044 0.000 1.155 285 L HN 0.605 nan 8.230 nan 0.000 0.452 286 D N 4.890 125.282 120.400 -0.013 0.000 2.479 286 D HA 0.120 4.760 4.640 0.000 0.000 0.218 286 D C 0.985 177.272 176.300 -0.022 0.000 1.131 286 D CA -0.054 53.943 54.000 -0.004 0.000 0.916 286 D CB 0.419 41.231 40.800 0.021 0.000 1.022 286 D HN 0.651 nan 8.370 nan 0.000 0.515 287 L N 2.206 123.405 121.223 -0.040 0.000 2.633 287 L HA 0.043 4.383 4.340 0.000 0.000 0.235 287 L C 2.220 179.106 176.870 0.026 0.000 1.163 287 L CA 0.474 55.283 54.840 -0.052 0.000 0.859 287 L CB 0.054 42.021 42.059 -0.154 0.000 0.973 287 L HN 0.400 nan 8.230 nan 0.000 0.451 288 G N -0.096 108.727 108.800 0.039 0.000 2.430 288 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 288 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 288 G C 1.659 176.613 174.900 0.089 0.000 1.146 288 G CA 0.077 45.221 45.100 0.073 0.000 0.793 288 G HN 0.313 nan 8.290 nan 0.000 0.537 289 K N -0.390 120.045 120.400 0.059 0.000 2.365 289 K HA 0.120 4.440 4.320 0.000 0.000 0.197 289 K C 1.895 178.515 176.600 0.033 0.000 1.042 289 K CA -0.114 56.200 56.287 0.045 0.000 0.987 289 K CB -0.135 32.373 32.500 0.014 0.000 0.779 289 K HN 0.299 nan 8.250 nan 0.000 0.484 290 F N 2.125 121.988 119.950 -0.145 0.000 2.120 290 F HA -0.265 4.262 4.527 0.000 0.000 0.300 290 F C 1.853 177.492 175.800 -0.270 0.000 1.095 290 F CA 1.715 59.547 58.000 -0.281 0.000 1.249 290 F CB 0.013 38.763 39.000 -0.417 0.000 0.995 290 F HN 0.180 nan 8.300 nan 0.000 0.480 291 H N -0.182 118.922 119.070 0.058 0.000 2.526 291 H HA 0.196 4.752 4.556 0.000 0.000 0.274 291 H C 0.107 175.474 175.328 0.065 0.000 0.999 291 H CA 0.046 56.123 56.048 0.048 0.000 1.157 291 H CB -0.439 29.402 29.762 0.131 0.000 1.407 291 H HN 0.388 nan 8.280 nan 0.000 0.568 292 E N 1.162 121.437 120.200 0.125 0.000 2.331 292 E HA 0.365 4.715 4.350 0.000 0.000 0.272 292 E C -0.327 176.301 176.600 0.048 0.000 1.036 292 E CA -0.218 56.231 56.400 0.081 0.000 0.864 292 E CB 1.561 31.290 29.700 0.048 0.000 1.035 292 E HN 0.170 nan 8.360 nan 0.000 0.408 293 I N 2.278 122.824 120.570 -0.039 0.000 2.478 293 I HA 0.279 4.449 4.170 0.000 0.000 0.287 293 I C -0.335 175.648 176.117 -0.223 0.000 1.042 293 I CA -0.660 60.528 61.300 -0.187 0.000 1.067 293 I CB 1.834 39.683 38.000 -0.251 0.000 1.233 293 I HN 0.503 nan 8.210 nan 0.000 0.431 294 A N 6.528 129.107 122.820 -0.402 0.000 2.440 294 A HA 0.563 4.883 4.320 0.000 0.000 0.251 294 A C -0.363 176.997 177.584 -0.374 0.000 1.089 294 A CA 0.116 51.882 52.037 -0.453 0.000 0.779 294 A CB 0.400 18.897 19.000 -0.838 0.000 1.022 294 A HN 0.759 nan 8.150 nan 0.000 0.492 295 Q N -0.098 119.623 119.800 -0.131 0.000 2.421 295 Q HA 0.322 4.662 4.340 0.000 0.000 0.280 295 Q C -1.155 174.859 176.000 0.024 0.000 1.085 295 Q CA -0.812 54.947 55.803 -0.073 0.000 0.807 295 Q CB 2.132 30.783 28.738 -0.145 0.000 1.405 295 Q HN 0.923 nan 8.270 nan 0.000 0.419 296 H N 1.530 120.546 119.070 -0.091 0.000 2.683 296 H HA 0.144 4.700 4.556 0.000 0.000 0.339 296 H C -0.976 174.184 175.328 -0.279 0.000 1.081 296 H CA 0.336 56.303 56.048 -0.134 0.000 1.432 296 H CB 0.594 30.234 29.762 -0.203 0.000 1.462 296 H HN 0.395 nan 8.280 nan 0.000 0.557 297 H N 4.998 123.594 119.070 -0.790 0.000 2.505 297 H HA 0.179 4.735 4.556 0.000 0.000 0.338 297 H C -0.108 174.794 175.328 -0.709 0.000 1.057 297 H CA -0.757 54.977 56.048 -0.524 0.000 1.202 297 H CB 0.762 30.341 29.762 -0.304 0.000 1.466 297 H HN 0.710 nan 8.280 nan 0.000 0.499 298 H N 2.201 121.167 119.070 -0.173 0.000 2.562 298 H HA 0.073 4.629 4.556 0.000 0.000 0.352 298 H C 0.339 175.654 175.328 -0.021 0.000 1.125 298 H CA -0.073 55.958 56.048 -0.029 0.000 1.379 298 H CB 1.343 31.161 29.762 0.094 0.000 1.464 298 H HN 0.670 nan 8.280 nan 0.000 0.563 299 H N 0.000 119.158 119.070 0.146 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.100 56.048 0.087 0.000 1.023 299 H CB 0.000 29.804 29.762 0.070 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496