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 2x6c_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XXXXXHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAX GDVIENXXXX XXXXAFFFSV QTMATIGYGK LIPXXXXXXT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEAI 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 0.000 177.298 177.300 -0.004 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 12 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 13 R N 0.111 120.606 120.500 -0.008 0.000 2.494 13 R HA 0.552 4.892 4.340 0.000 0.000 0.305 13 R C 0.879 177.167 176.300 -0.020 0.000 0.959 13 R CA -0.402 55.689 56.100 -0.014 0.000 0.864 13 R CB 0.978 31.268 30.300 -0.017 0.000 1.159 13 R HN 0.305 nan 8.270 nan 0.000 0.446 14 I N 2.910 123.466 120.570 -0.023 0.000 2.406 14 I HA -0.080 4.090 4.170 0.000 0.000 0.249 14 I C 0.415 176.513 176.117 -0.031 0.000 1.122 14 I CA 0.948 62.234 61.300 -0.023 0.000 1.431 14 I CB 0.130 38.117 38.000 -0.022 0.000 1.087 14 I HN 0.283 nan 8.210 nan 0.000 0.424 15 L N 1.172 122.369 121.223 -0.043 0.000 2.334 15 L HA 0.388 4.728 4.340 0.000 0.000 0.276 15 L C -0.537 176.281 176.870 -0.085 0.000 1.014 15 L CA -0.737 54.063 54.840 -0.066 0.000 0.815 15 L CB 1.224 43.237 42.059 -0.077 0.000 1.268 15 L HN 0.110 nan 8.230 nan 0.000 0.428 16 N N 0.301 118.937 118.700 -0.107 0.000 2.476 16 N HA 0.212 4.952 4.740 0.000 0.000 0.275 16 N C 0.755 176.121 175.510 -0.240 0.000 1.190 16 N CA -0.437 52.534 53.050 -0.132 0.000 0.977 16 N CB 1.558 39.986 38.487 -0.097 0.000 1.200 16 N HN 0.494 nan 8.380 nan 0.000 0.515 17 S N 0.485 116.015 115.700 -0.283 0.000 2.392 17 S HA -0.215 4.255 4.470 0.000 0.000 0.232 17 S C 1.037 175.197 174.600 -0.734 0.000 1.041 17 S CA 1.782 59.650 58.200 -0.554 0.000 1.026 17 S CB -0.349 62.641 63.200 -0.351 0.000 0.845 17 S HN 0.763 nan 8.310 nan 0.000 0.465 18 D N 0.389 120.577 120.400 -0.353 0.000 2.363 18 D HA 0.163 4.803 4.640 0.000 0.000 0.226 18 D C 1.212 177.379 176.300 -0.222 0.000 1.020 18 D CA 0.785 54.648 54.000 -0.229 0.000 0.892 18 D CB -0.797 39.950 40.800 -0.088 0.000 0.900 18 D HN 0.453 nan 8.370 nan 0.000 0.531 19 G N 0.052 108.689 108.800 -0.272 0.000 2.141 19 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 19 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 19 G C 0.311 175.149 174.900 -0.103 0.000 0.982 19 G CA 0.391 45.377 45.100 -0.191 0.000 0.662 19 G HN 0.817 nan 8.290 nan 0.000 0.527 20 S N -0.128 115.517 115.700 -0.092 0.000 2.601 20 S HA 0.752 5.222 4.470 0.000 0.000 0.271 20 S C 0.487 175.057 174.600 -0.050 0.000 1.305 20 S CA 0.510 58.678 58.200 -0.054 0.000 1.022 20 S CB 1.943 65.119 63.200 -0.040 0.000 0.940 20 S HN 1.815 nan 8.310 nan 0.000 0.525 21 S N 0.776 116.457 115.700 -0.031 0.000 2.617 21 S HA 0.401 4.871 4.470 0.000 0.000 0.283 21 S C -0.068 174.520 174.600 -0.020 0.000 1.189 21 S CA -0.911 57.275 58.200 -0.024 0.000 1.036 21 S CB 0.561 63.753 63.200 -0.014 0.000 1.014 21 S HN 0.782 nan 8.310 nan 0.000 0.522 22 N N 0.172 118.861 118.700 -0.018 0.000 2.230 22 N HA 0.274 5.014 4.740 0.000 0.000 0.202 22 N C -0.868 174.637 175.510 -0.008 0.000 1.119 22 N CA -0.151 52.891 53.050 -0.013 0.000 0.851 22 N CB -0.086 38.392 38.487 -0.014 0.000 0.990 22 N HN 0.510 nan 8.380 nan 0.000 0.497 23 I N 1.541 122.107 120.570 -0.007 0.000 2.598 23 I HA -0.063 4.107 4.170 0.000 0.000 0.284 23 I C 0.605 176.720 176.117 -0.003 0.000 1.140 23 I CA 0.544 61.841 61.300 -0.004 0.000 1.420 23 I CB 0.430 38.428 38.000 -0.003 0.000 1.387 23 I HN 0.019 nan 8.210 nan 0.000 0.553 24 T N 7.321 121.874 114.554 -0.002 0.000 2.910 24 T HA 0.402 4.752 4.350 0.000 0.000 0.293 24 T C 0.220 174.920 174.700 -0.000 0.000 1.015 24 T CA -0.634 61.466 62.100 -0.001 0.000 1.094 24 T CB 0.418 69.285 68.868 -0.000 0.000 0.968 24 T HN 0.424 nan 8.240 nan 0.000 0.521 25 R N 2.602 123.102 120.500 0.000 0.000 2.310 25 R HA 0.378 4.718 4.340 0.000 0.000 0.324 25 R C 0.947 177.247 176.300 -0.000 0.000 0.955 25 R CA -0.645 55.455 56.100 -0.000 0.000 0.830 25 R CB 1.154 31.454 30.300 0.000 0.000 1.154 25 R HN 0.541 nan 8.270 nan 0.000 0.458 26 L N 1.594 122.817 121.223 -0.001 0.000 2.046 26 L HA -0.062 4.278 4.340 0.000 0.000 0.208 26 L C 1.580 178.449 176.870 -0.001 0.000 1.077 26 L CA 1.311 56.151 54.840 -0.001 0.000 0.747 26 L CB -0.669 41.389 42.059 -0.001 0.000 0.896 26 L HN 0.768 nan 8.230 nan 0.000 0.432 38 Y N 0.107 120.415 120.300 0.013 0.000 2.274 38 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 38 Y C 2.528 178.470 175.900 0.070 0.000 1.145 38 Y CA 2.936 61.061 58.100 0.042 0.000 1.203 38 Y CB -0.950 37.542 38.460 0.052 0.000 0.984 38 Y HN 1.002 nan 8.280 nan 0.000 0.533 39 H N 0.736 119.805 119.070 -0.002 0.000 2.387 39 H HA -0.083 4.473 4.556 0.000 0.000 0.299 39 H C 1.822 177.136 175.328 -0.023 0.000 1.090 39 H CA 2.248 58.287 56.048 -0.015 0.000 1.332 39 H CB -1.117 28.640 29.762 -0.009 0.000 1.386 39 H HN 0.550 nan 8.280 nan 0.000 0.516 40 D N 1.465 121.703 120.400 -0.270 0.000 2.117 40 D HA -0.080 4.560 4.640 0.000 0.000 0.197 40 D C 2.630 178.925 176.300 -0.009 0.000 0.987 40 D CA 1.370 55.236 54.000 -0.224 0.000 0.829 40 D CB -0.780 39.872 40.800 -0.246 0.000 0.961 40 D HN 0.455 nan 8.370 nan 0.000 0.460 41 L N -0.456 120.779 121.223 0.020 0.000 2.046 41 L HA -0.049 4.291 4.340 0.000 0.000 0.208 41 L C 2.872 179.715 176.870 -0.045 0.000 1.077 41 L CA 0.696 55.584 54.840 0.079 0.000 0.747 41 L CB -0.172 41.975 42.059 0.147 0.000 0.896 41 L HN 0.324 nan 8.230 nan 0.000 0.432 42 L N -0.789 120.411 121.223 -0.039 0.000 2.083 42 L HA -0.199 4.141 4.340 0.000 0.000 0.209 42 L C 2.758 179.544 176.870 -0.140 0.000 1.083 42 L CA 1.775 56.542 54.840 -0.122 0.000 0.752 42 L CB -1.194 40.847 42.059 -0.029 0.000 0.899 42 L HN 0.415 nan 8.230 nan 0.000 0.433 43 T N -0.949 113.606 114.554 0.003 0.000 2.939 43 T HA 0.121 4.471 4.350 0.000 0.000 0.254 43 T C 1.038 175.699 174.700 -0.066 0.000 1.041 43 T CA 0.264 62.363 62.100 -0.002 0.000 1.142 43 T CB -0.288 68.684 68.868 0.174 0.000 0.874 43 T HN -0.081 nan 8.240 nan 0.000 0.452 44 V N 3.518 123.407 119.914 -0.041 0.000 3.083 44 V HA 0.180 4.300 4.120 0.000 0.000 0.303 44 V C 1.355 177.399 176.094 -0.083 0.000 1.151 44 V CA -0.138 62.147 62.300 -0.025 0.000 1.275 44 V CB 0.666 32.508 31.823 0.032 0.000 0.950 44 V HN 0.813 nan 8.190 nan 0.000 0.506 45 S N 2.698 118.388 115.700 -0.016 0.000 2.572 45 S HA -0.010 4.460 4.470 0.000 0.000 0.267 45 S C 0.620 175.248 174.600 0.047 0.000 1.361 45 S CA 0.156 58.360 58.200 0.006 0.000 1.009 45 S CB 0.070 63.317 63.200 0.078 0.000 0.888 45 S HN 0.664 nan 8.310 nan 0.000 0.553 46 W N 1.304 122.661 121.300 0.095 0.000 2.335 46 W HA 0.047 4.707 4.660 0.000 0.000 0.311 46 W C -0.807 175.812 176.519 0.166 0.000 1.213 46 W CA 1.256 58.683 57.345 0.137 0.000 1.274 46 W CB -1.634 27.890 29.460 0.108 0.000 1.148 46 W HN 0.626 nan 8.180 nan 0.000 0.498 47 P HA -0.188 nan 4.420 nan 0.000 0.215 47 P C 1.524 178.942 177.300 0.196 0.000 1.153 47 P CA 1.735 64.975 63.100 0.234 0.000 0.853 47 P CB -0.250 31.547 31.700 0.163 0.000 0.788 48 V N -1.178 118.842 119.914 0.176 0.000 2.626 48 V HA -0.207 3.913 4.120 0.000 0.000 0.252 48 V C 2.151 178.339 176.094 0.157 0.000 1.067 48 V CA 1.358 63.738 62.300 0.133 0.000 1.081 48 V CB -1.306 30.578 31.823 0.102 0.000 0.686 48 V HN 0.014 nan 8.190 nan 0.000 0.468 49 F N 0.901 120.887 119.950 0.061 0.000 2.075 49 F HA -0.159 4.368 4.527 0.000 0.000 0.297 49 F C 2.157 178.006 175.800 0.082 0.000 1.113 49 F CA 1.581 59.608 58.000 0.045 0.000 1.218 49 F CB -0.316 38.688 39.000 0.006 0.000 0.984 49 F HN 0.032 nan 8.300 nan 0.000 0.472 50 I N -0.102 120.491 120.570 0.037 0.000 2.151 50 I HA -0.386 3.784 4.170 0.000 0.000 0.243 50 I C 2.235 178.301 176.117 -0.086 0.000 1.080 50 I CA 1.996 63.252 61.300 -0.074 0.000 1.339 50 I CB -1.046 37.007 38.000 0.089 0.000 1.039 50 I HN 0.210 nan 8.210 nan 0.000 0.409 51 T N 1.456 116.008 114.554 -0.004 0.000 2.720 51 T HA -0.183 4.167 4.350 0.000 0.000 0.268 51 T C 1.925 176.609 174.700 -0.027 0.000 1.037 51 T CA 1.384 63.488 62.100 0.006 0.000 1.144 51 T CB -0.386 68.503 68.868 0.036 0.000 0.864 51 T HN 0.247 nan 8.240 nan 0.000 0.444 52 L N -0.047 121.138 121.223 -0.063 0.000 2.141 52 L HA -0.003 4.337 4.340 0.000 0.000 0.209 52 L C 2.298 179.109 176.870 -0.098 0.000 1.094 52 L CA 1.079 55.881 54.840 -0.064 0.000 0.763 52 L CB -0.490 41.543 42.059 -0.043 0.000 0.908 52 L HN 0.300 nan 8.230 nan 0.000 0.437 53 I N -1.544 118.904 120.570 -0.204 0.000 2.339 53 I HA -0.177 3.993 4.170 0.000 0.000 0.245 53 I C 2.465 178.569 176.117 -0.021 0.000 1.096 53 I CA 0.891 62.093 61.300 -0.164 0.000 1.408 53 I CB -0.700 37.108 38.000 -0.320 0.000 1.092 53 I HN 0.094 nan 8.210 nan 0.000 0.423 54 T N 1.087 115.628 114.554 -0.021 0.000 2.653 54 T HA -0.250 4.100 4.350 0.000 0.000 0.267 54 T C 1.888 176.683 174.700 0.158 0.000 1.037 54 T CA 2.000 64.168 62.100 0.113 0.000 1.159 54 T CB -0.909 68.003 68.868 0.072 0.000 0.859 54 T HN 0.636 nan 8.240 nan 0.000 0.449 55 G N 1.264 110.108 108.800 0.073 0.000 2.480 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 55 G C 1.489 176.429 174.900 0.067 0.000 1.200 55 G CA 0.997 46.132 45.100 0.059 0.000 0.782 55 G HN 0.455 nan 8.290 nan 0.000 0.554 56 L N -0.274 120.983 121.223 0.056 0.000 2.137 56 L HA -0.148 4.192 4.340 0.000 0.000 0.213 56 L C 2.478 179.410 176.870 0.103 0.000 1.085 56 L CA 2.033 56.910 54.840 0.061 0.000 0.760 56 L CB -0.770 41.312 42.059 0.039 0.000 0.893 56 L HN 0.408 nan 8.230 nan 0.000 0.434 57 Y N -0.688 119.606 120.300 -0.011 0.000 2.184 57 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 57 Y C 2.108 178.016 175.900 0.014 0.000 1.129 57 Y CA 1.875 59.966 58.100 -0.015 0.000 1.144 57 Y CB -0.434 38.006 38.460 -0.033 0.000 0.995 57 Y HN 0.192 nan 8.280 nan 0.000 0.513 58 L N -0.973 120.161 121.223 -0.147 0.000 1.994 58 L HA -0.213 4.128 4.340 0.000 0.000 0.208 58 L C 2.442 179.330 176.870 0.030 0.000 1.071 58 L CA 1.373 56.150 54.840 -0.105 0.000 0.745 58 L CB -1.160 40.938 42.059 0.064 0.000 0.892 58 L HN 0.069 nan 8.230 nan 0.000 0.431 59 V N 0.395 120.333 119.914 0.041 0.000 2.282 59 V HA -0.343 3.777 4.120 0.000 0.000 0.249 59 V C 2.800 178.934 176.094 0.066 0.000 1.057 59 V CA 2.590 64.923 62.300 0.055 0.000 1.032 59 V CB -1.229 30.616 31.823 0.038 0.000 0.645 59 V HN 0.729 nan 8.190 nan 0.000 0.447 60 T N -1.775 112.812 114.554 0.055 0.000 2.849 60 T HA -0.211 4.139 4.350 0.000 0.000 0.270 60 T C 1.696 176.496 174.700 0.165 0.000 1.066 60 T CA 1.704 63.872 62.100 0.113 0.000 1.130 60 T CB -0.471 68.461 68.868 0.107 0.000 0.864 60 T HN 0.402 nan 8.240 nan 0.000 0.481 61 N N 1.727 120.433 118.700 0.010 0.000 2.300 61 N HA 0.221 4.961 4.740 0.000 0.000 0.179 61 N C 2.223 177.813 175.510 0.132 0.000 1.016 61 N CA 1.198 54.217 53.050 -0.053 0.000 0.876 61 N CB -0.694 37.501 38.487 -0.488 0.000 0.979 61 N HN 0.588 nan 8.380 nan 0.000 0.432 62 A N 1.243 124.197 122.820 0.223 0.000 1.940 62 A HA -0.092 4.228 4.320 0.000 0.000 0.219 62 A C 2.258 179.921 177.584 0.132 0.000 1.176 62 A CA 0.942 53.119 52.037 0.234 0.000 0.631 62 A CB -0.697 18.391 19.000 0.146 0.000 0.814 62 A HN 0.241 nan 8.150 nan 0.000 0.446 63 L N -2.293 118.988 121.223 0.097 0.000 1.989 63 L HA -0.188 4.152 4.340 0.000 0.000 0.211 63 L C 2.504 179.309 176.870 -0.109 0.000 1.071 63 L CA 1.619 56.445 54.840 -0.024 0.000 0.749 63 L CB -0.804 41.219 42.059 -0.060 0.000 0.890 63 L HN 0.345 nan 8.230 nan 0.000 0.431 64 F N 0.190 120.084 119.950 -0.093 0.000 2.206 64 F HA -0.079 4.448 4.527 0.000 0.000 0.298 64 F C 2.649 178.330 175.800 -0.198 0.000 1.090 64 F CA 1.028 58.883 58.000 -0.241 0.000 1.323 64 F CB -0.716 38.172 39.000 -0.187 0.000 1.028 64 F HN -0.020 nan 8.300 nan 0.000 0.492 65 A N -0.231 122.763 122.820 0.289 0.000 1.940 65 A HA -0.148 4.173 4.320 0.000 0.000 0.219 65 A C 1.934 179.671 177.584 0.255 0.000 1.176 65 A CA 1.545 53.826 52.037 0.406 0.000 0.631 65 A CB -0.791 18.418 19.000 0.348 0.000 0.814 65 A HN 0.276 nan 8.150 nan 0.000 0.446 66 L N -1.084 120.205 121.223 0.111 0.000 2.341 66 L HA 0.150 4.490 4.340 0.000 0.000 0.214 66 L C 2.706 179.566 176.870 -0.017 0.000 1.115 66 L CA 1.292 56.160 54.840 0.048 0.000 0.820 66 L CB -0.867 41.201 42.059 0.014 0.000 0.944 66 L HN 0.361 nan 8.230 nan 0.000 0.452 67 A N -1.791 120.953 122.820 -0.127 0.000 2.067 67 A HA -0.117 4.204 4.320 0.000 0.000 0.217 67 A C 2.042 179.526 177.584 -0.167 0.000 1.156 67 A CA 0.888 52.786 52.037 -0.231 0.000 0.683 67 A CB -0.521 18.208 19.000 -0.452 0.000 0.808 67 A HN 0.403 nan 8.150 nan 0.000 0.455 68 Y N -0.213 120.133 120.300 0.077 0.000 2.176 68 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 68 Y C 2.189 178.110 175.900 0.035 0.000 1.122 68 Y CA 0.865 59.010 58.100 0.075 0.000 1.128 68 Y CB -0.333 38.195 38.460 0.113 0.000 1.005 68 Y HN 0.113 nan 8.280 nan 0.000 0.509 69 L N -0.042 121.299 121.223 0.197 0.000 2.043 69 L HA -0.216 4.124 4.340 0.000 0.000 0.212 69 L C 1.699 178.608 176.870 0.065 0.000 1.075 69 L CA 0.595 55.501 54.840 0.110 0.000 0.752 69 L CB -0.886 41.228 42.059 0.092 0.000 0.891 69 L HN 0.186 nan 8.230 nan 0.000 0.432 73 D N -1.620 118.790 120.400 0.017 0.000 2.811 73 D HA -0.022 4.618 4.640 0.000 0.000 0.231 73 D C 1.692 177.970 176.300 -0.037 0.000 1.157 73 D CA 1.956 55.945 54.000 -0.018 0.000 0.716 73 D CB -1.941 38.849 40.800 -0.016 0.000 1.077 73 D HN 1.988 nan 8.370 nan 0.000 0.428 74 V N -2.480 117.421 119.914 -0.023 0.000 3.623 74 V HA 0.464 4.584 4.120 0.000 0.000 0.274 74 V C 1.116 177.156 176.094 -0.089 0.000 1.244 74 V CA 0.737 63.022 62.300 -0.025 0.000 1.182 74 V CB -0.373 31.467 31.823 0.028 0.000 0.925 74 V HN 0.941 nan 8.190 nan 0.000 0.462 75 I N 0.978 121.445 120.570 -0.171 0.000 2.418 75 I HA 0.577 4.747 4.170 0.000 0.000 0.287 75 I C 0.166 176.150 176.117 -0.221 0.000 1.008 75 I CA -0.736 60.385 61.300 -0.299 0.000 1.104 75 I CB 1.871 39.484 38.000 -0.645 0.000 1.264 75 I HN 0.155 nan 8.210 nan 0.000 0.438 76 E N 6.805 126.908 120.200 -0.162 0.000 2.436 76 E HA 0.104 4.454 4.350 0.000 0.000 0.262 76 E C -0.042 176.491 176.600 -0.110 0.000 1.063 76 E CA 0.541 56.880 56.400 -0.102 0.000 0.944 76 E CB 0.443 30.107 29.700 -0.060 0.000 0.950 76 E HN 0.705 nan 8.360 nan 0.000 0.444 87 F N 0.516 120.538 119.950 0.119 0.000 2.163 87 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 87 F C 1.704 177.454 175.800 -0.084 0.000 1.094 87 F CA 2.227 60.204 58.000 -0.039 0.000 1.290 87 F CB -0.232 38.636 39.000 -0.221 0.000 1.017 87 F HN 0.206 nan 8.300 nan 0.000 0.483 88 F N -1.151 118.909 119.950 0.184 0.000 2.206 88 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 88 F C 2.217 178.043 175.800 0.044 0.000 1.090 88 F CA 1.174 59.218 58.000 0.074 0.000 1.323 88 F CB -0.772 38.329 39.000 0.169 0.000 1.028 88 F HN 0.065 nan 8.300 nan 0.000 0.492 89 F N -0.115 119.917 119.950 0.137 0.000 2.234 89 F HA -0.168 4.359 4.527 0.000 0.000 0.299 89 F C 2.480 178.251 175.800 -0.049 0.000 1.087 89 F CA 1.334 59.348 58.000 0.024 0.000 1.340 89 F CB -0.670 38.298 39.000 -0.052 0.000 1.031 89 F HN -0.109 nan 8.300 nan 0.000 0.500 90 S N -0.112 115.549 115.700 -0.065 0.000 2.348 90 S HA -0.197 4.273 4.470 0.000 0.000 0.221 90 S C 2.357 176.756 174.600 -0.336 0.000 1.033 90 S CA 1.811 59.929 58.200 -0.135 0.000 1.010 90 S CB -0.992 62.183 63.200 -0.042 0.000 0.891 90 S HN 0.437 nan 8.310 nan 0.000 0.442 91 V N 0.706 120.396 119.914 -0.374 0.000 2.515 91 V HA -0.106 4.014 4.120 0.000 0.000 0.250 91 V C 2.003 177.962 176.094 -0.225 0.000 1.058 91 V CA 2.056 64.169 62.300 -0.312 0.000 1.064 91 V CB -0.996 30.639 31.823 -0.314 0.000 0.675 91 V HN 0.565 nan 8.190 nan 0.000 0.461 92 Q N 0.190 119.847 119.800 -0.239 0.000 2.226 92 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 92 Q C 2.270 178.063 176.000 -0.346 0.000 0.975 92 Q CA 1.945 57.596 55.803 -0.253 0.000 0.866 92 Q CB -0.201 28.439 28.738 -0.164 0.000 0.915 92 Q HN 0.778 nan 8.270 nan 0.000 0.440 93 T N -0.959 113.318 114.554 -0.461 0.000 3.037 93 T HA 0.088 4.438 4.350 0.000 0.000 0.252 93 T C 1.562 176.088 174.700 -0.290 0.000 1.073 93 T CA -0.035 61.820 62.100 -0.409 0.000 1.091 93 T CB 0.133 68.667 68.868 -0.557 0.000 0.935 93 T HN 0.159 nan 8.240 nan 0.000 0.488 94 M N 0.460 119.888 119.600 -0.287 0.000 2.236 94 M HA 0.274 4.754 4.480 0.000 0.000 0.266 94 M C 2.160 178.375 176.300 -0.141 0.000 1.070 94 M CA 1.313 56.475 55.300 -0.229 0.000 1.137 94 M CB -0.096 32.360 32.600 -0.241 0.000 1.378 94 M HN 0.351 nan 8.290 nan 0.000 0.426 95 A N -0.248 122.498 122.820 -0.124 0.000 2.208 95 A HA 0.033 4.353 4.320 0.000 0.000 0.209 95 A C 1.163 178.672 177.584 -0.126 0.000 1.161 95 A CA 1.236 53.216 52.037 -0.094 0.000 0.782 95 A CB -0.965 17.996 19.000 -0.065 0.000 0.816 95 A HN 0.766 nan 8.150 nan 0.000 0.477 96 T N -3.013 111.448 114.554 -0.155 0.000 4.331 96 T HA -0.255 4.095 4.350 0.000 0.000 0.323 96 T C 0.867 175.460 174.700 -0.178 0.000 0.836 96 T CA 1.364 63.373 62.100 -0.152 0.000 1.985 96 T CB -2.967 65.834 68.868 -0.111 0.000 1.919 96 T HN 0.546 nan 8.240 nan 0.000 0.905 97 I N 1.177 121.603 120.570 -0.239 0.000 2.179 97 I HA 0.144 4.314 4.170 0.000 0.000 0.242 97 I C 2.408 178.317 176.117 -0.347 0.000 1.088 97 I CA 1.084 62.172 61.300 -0.353 0.000 1.357 97 I CB -1.115 36.544 38.000 -0.569 0.000 1.051 97 I HN 0.858 nan 8.210 nan 0.000 0.409 98 G N 0.386 109.014 108.800 -0.286 0.000 2.372 98 G HA2 -0.295 3.665 3.960 0.000 0.000 0.297 98 G HA3 -0.295 3.665 3.960 0.000 0.000 0.297 98 G C 0.355 175.207 174.900 -0.080 0.000 1.005 98 G CA 0.373 45.380 45.100 -0.155 0.000 1.173 98 G HN 0.443 nan 8.290 nan 0.000 0.511 99 Y N -0.444 119.852 120.300 -0.006 0.000 2.081 99 Y HA 0.014 4.564 4.550 -0.000 0.000 0.280 99 Y C 2.792 178.703 175.900 0.019 0.000 1.163 99 Y CA 1.806 59.911 58.100 0.008 0.000 1.135 99 Y CB 0.071 38.541 38.460 0.016 0.000 0.970 99 Y HN 1.097 nan 8.280 nan 0.000 0.498 100 G N -2.061 106.861 108.800 0.204 0.000 2.352 100 G HA2 -0.330 3.630 3.960 0.000 0.000 0.204 100 G HA3 -0.330 3.630 3.960 0.000 0.000 0.204 100 G C 1.089 176.058 174.900 0.115 0.000 1.004 100 G CA 0.394 45.572 45.100 0.131 0.000 0.648 100 G HN 0.402 nan 8.290 nan 0.000 0.491 101 K N -0.260 120.212 120.400 0.120 0.000 2.360 101 K HA 0.539 4.859 4.320 0.000 0.000 0.201 101 K C 1.104 177.746 176.600 0.070 0.000 1.046 101 K CA 1.780 58.108 56.287 0.069 0.000 0.945 101 K CB -0.308 32.214 32.500 0.036 0.000 0.750 101 K HN 0.777 nan 8.250 nan 0.000 0.464 102 L N 1.043 122.346 121.223 0.134 0.000 2.506 102 L HA 0.395 4.735 4.340 0.000 0.000 0.247 102 L C -0.842 176.117 176.870 0.148 0.000 1.141 102 L CA -0.843 54.054 54.840 0.094 0.000 0.973 102 L CB 0.590 42.745 42.059 0.160 0.000 1.319 102 L HN 0.115 nan 8.230 nan 0.000 0.455 103 I N 2.219 122.826 120.570 0.062 0.000 2.696 103 I HA 0.238 4.408 4.170 0.000 0.000 0.284 103 I C -1.638 174.472 176.117 -0.012 0.000 1.129 103 I CA -1.333 60.007 61.300 0.067 0.000 1.410 103 I CB -0.264 37.757 38.000 0.035 0.000 1.399 103 I HN 0.273 nan 8.210 nan 0.000 0.579 112 L N 1.663 123.037 121.223 0.252 0.000 2.749 112 L HA 0.065 4.405 4.340 0.000 0.000 0.245 112 L C 2.372 179.394 176.870 0.253 0.000 1.156 112 L CA 0.107 55.073 54.840 0.211 0.000 0.890 112 L CB -0.628 41.529 42.059 0.164 0.000 1.036 112 L HN 0.251 nan 8.230 nan 0.000 0.441 113 V N 0.711 120.806 119.914 0.302 0.000 2.277 113 V HA -0.439 3.681 4.120 0.000 0.000 0.255 113 V C 2.708 178.858 176.094 0.094 0.000 1.074 113 V CA 2.799 65.228 62.300 0.215 0.000 1.058 113 V CB -1.086 30.834 31.823 0.162 0.000 0.656 113 V HN 0.803 nan 8.190 nan 0.000 0.449 114 T N -1.180 113.428 114.554 0.089 0.000 2.649 114 T HA -0.329 4.021 4.350 0.000 0.000 0.268 114 T C 1.802 176.532 174.700 0.051 0.000 1.036 114 T CA 2.110 64.242 62.100 0.053 0.000 1.157 114 T CB -0.665 68.237 68.868 0.057 0.000 0.861 114 T HN 0.322 nan 8.240 nan 0.000 0.445 115 L N 1.525 122.807 121.223 0.099 0.000 2.017 115 L HA 0.027 4.367 4.340 0.000 0.000 0.208 115 L C 2.687 179.606 176.870 0.081 0.000 1.073 115 L CA 2.101 57.019 54.840 0.129 0.000 0.745 115 L CB -0.851 41.340 42.059 0.221 0.000 0.894 115 L HN 0.403 nan 8.230 nan 0.000 0.432 116 E N -1.156 119.033 120.200 -0.018 0.000 2.268 116 E HA -0.156 4.194 4.350 0.000 0.000 0.195 116 E C 1.999 178.445 176.600 -0.257 0.000 0.995 116 E CA 0.740 56.888 56.400 -0.420 0.000 0.836 116 E CB -0.019 29.215 29.700 -0.777 0.000 0.763 116 E HN 0.612 nan 8.360 nan 0.000 0.491 117 A N 0.580 123.323 122.820 -0.128 0.000 2.014 117 A HA -0.096 4.224 4.320 0.000 0.000 0.218 117 A C 1.977 179.520 177.584 -0.068 0.000 1.163 117 A CA 0.547 52.524 52.037 -0.100 0.000 0.652 117 A CB -0.271 18.691 19.000 -0.064 0.000 0.808 117 A HN 0.310 nan 8.150 nan 0.000 0.449 118 L N -0.308 120.891 121.223 -0.040 0.000 2.044 118 L HA -0.117 4.223 4.340 0.000 0.000 0.205 118 L C 2.445 179.301 176.870 -0.022 0.000 1.075 118 L CA 2.054 56.884 54.840 -0.016 0.000 0.747 118 L CB -0.860 41.207 42.059 0.013 0.000 0.903 118 L HN 0.455 nan 8.230 nan 0.000 0.435 119 C N -0.178 119.104 119.300 -0.031 0.000 2.425 119 C HA -0.052 4.408 4.460 0.000 0.000 0.277 119 C C 2.741 177.704 174.990 -0.046 0.000 1.280 119 C CA 0.625 59.630 59.018 -0.021 0.000 1.744 119 C CB -1.962 25.771 27.740 -0.011 0.000 1.989 119 C HN 0.746 nan 8.230 nan 0.000 0.491 120 G N 0.026 108.772 108.800 -0.090 0.000 2.422 120 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 120 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 120 G C 1.582 176.452 174.900 -0.050 0.000 1.140 120 G CA 0.564 45.618 45.100 -0.075 0.000 0.775 120 G HN 0.506 nan 8.290 nan 0.000 0.545 121 M N -0.089 119.484 119.600 -0.045 0.000 2.236 121 M HA 0.212 4.692 4.480 0.000 0.000 0.266 121 M C 2.375 178.663 176.300 -0.021 0.000 1.070 121 M CA 0.778 56.057 55.300 -0.034 0.000 1.137 121 M CB -0.171 32.410 32.600 -0.032 0.000 1.378 121 M HN 0.109 nan 8.290 nan 0.000 0.426 122 L N -0.801 120.415 121.223 -0.012 0.000 2.109 122 L HA -0.007 4.333 4.340 0.000 0.000 0.207 122 L C 2.659 179.532 176.870 0.004 0.000 1.086 122 L CA 1.055 55.895 54.840 0.000 0.000 0.760 122 L CB -1.403 40.661 42.059 0.009 0.000 0.910 122 L HN 0.382 nan 8.230 nan 0.000 0.437 123 G N 0.928 109.728 108.800 0.001 0.000 2.459 123 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 123 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 123 G C 1.586 176.482 174.900 -0.006 0.000 1.183 123 G CA 0.976 46.079 45.100 0.005 0.000 0.776 123 G HN 0.234 nan 8.290 nan 0.000 0.552 124 L N 1.360 122.571 121.223 -0.021 0.000 2.083 124 L HA 0.167 4.507 4.340 0.000 0.000 0.209 124 L C 3.002 179.866 176.870 -0.011 0.000 1.083 124 L CA 2.153 56.976 54.840 -0.028 0.000 0.752 124 L CB -0.713 41.322 42.059 -0.040 0.000 0.899 124 L HN 0.240 nan 8.230 nan 0.000 0.433 125 A N -1.223 121.593 122.820 -0.006 0.000 1.898 125 A HA -0.108 4.212 4.320 0.000 0.000 0.216 125 A C 2.252 179.845 177.584 0.016 0.000 1.181 125 A CA 1.818 53.855 52.037 -0.000 0.000 0.620 125 A CB -1.031 17.967 19.000 -0.002 0.000 0.819 125 A HN 0.289 nan 8.150 nan 0.000 0.442 126 V N -0.046 119.882 119.914 0.023 0.000 2.343 126 V HA -0.244 3.876 4.120 0.000 0.000 0.247 126 V C 3.071 179.203 176.094 0.064 0.000 1.051 126 V CA 1.868 64.192 62.300 0.041 0.000 1.036 126 V CB -1.254 30.593 31.823 0.041 0.000 0.654 126 V HN 0.616 nan 8.190 nan 0.000 0.451 127 A N 0.169 123.021 122.820 0.054 0.000 1.892 127 A HA -0.216 4.104 4.320 0.000 0.000 0.218 127 A C 2.418 180.065 177.584 0.106 0.000 1.188 127 A CA 2.449 54.536 52.037 0.085 0.000 0.631 127 A CB -0.894 18.120 19.000 0.023 0.000 0.822 127 A HN 0.601 nan 8.150 nan 0.000 0.447 128 A N -0.944 121.907 122.820 0.052 0.000 1.969 128 A HA -0.011 4.309 4.320 0.000 0.000 0.218 128 A C 2.428 180.044 177.584 0.053 0.000 1.169 128 A CA 1.944 54.002 52.037 0.034 0.000 0.635 128 A CB -0.744 18.258 19.000 0.003 0.000 0.810 128 A HN 0.458 nan 8.150 nan 0.000 0.445 129 S N 0.083 115.820 115.700 0.060 0.000 2.348 129 S HA -0.119 4.352 4.470 0.000 0.000 0.221 129 S C 1.862 176.517 174.600 0.090 0.000 1.033 129 S CA 1.537 59.785 58.200 0.081 0.000 1.010 129 S CB -0.535 62.703 63.200 0.063 0.000 0.891 129 S HN 0.529 nan 8.310 nan 0.000 0.442 130 L N 1.403 122.676 121.223 0.084 0.000 1.990 130 L HA -0.163 4.177 4.340 0.000 0.000 0.213 130 L C 2.324 179.142 176.870 -0.085 0.000 1.072 130 L CA 0.926 55.785 54.840 0.032 0.000 0.755 130 L CB -0.843 41.318 42.059 0.171 0.000 0.889 130 L HN 0.280 nan 8.230 nan 0.000 0.432 131 I N -0.540 120.021 120.570 -0.016 0.000 2.113 131 I HA -0.385 3.785 4.170 0.000 0.000 0.242 131 I C 2.582 178.574 176.117 -0.208 0.000 1.064 131 I CA 2.037 63.256 61.300 -0.135 0.000 1.320 131 I CB -1.215 36.725 38.000 -0.101 0.000 1.028 131 I HN 0.272 nan 8.210 nan 0.000 0.406 132 Y N 1.661 121.855 120.300 -0.177 0.000 2.181 132 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 132 Y C 2.579 178.490 175.900 0.019 0.000 1.146 132 Y CA 1.736 59.792 58.100 -0.074 0.000 1.164 132 Y CB -0.348 38.098 38.460 -0.024 0.000 0.982 132 Y HN 0.148 nan 8.280 nan 0.000 0.515 133 A N 0.540 123.355 122.820 -0.008 0.000 1.902 133 A HA -0.195 4.125 4.320 0.000 0.000 0.217 133 A C 2.310 179.819 177.584 -0.124 0.000 1.181 133 A CA 1.814 53.809 52.037 -0.069 0.000 0.623 133 A CB -0.578 18.414 19.000 -0.014 0.000 0.818 133 A HN 0.529 nan 8.150 nan 0.000 0.443 134 R N -1.753 118.654 120.500 -0.154 0.000 2.081 134 R HA -0.088 4.252 4.340 0.000 0.000 0.235 134 R C 1.858 178.198 176.300 0.067 0.000 1.131 134 R CA 1.447 57.436 56.100 -0.185 0.000 0.960 134 R CB -0.485 29.522 30.300 -0.488 0.000 0.856 134 R HN 0.480 nan 8.270 nan 0.000 0.436 135 F N 0.931 120.817 119.950 -0.106 0.000 2.171 135 F HA -0.151 4.376 4.527 0.000 0.000 0.300 135 F C 2.642 178.336 175.800 -0.177 0.000 1.090 135 F CA 1.685 59.653 58.000 -0.052 0.000 1.293 135 F CB -0.899 38.069 39.000 -0.053 0.000 1.013 135 F HN 0.097 nan 8.300 nan 0.000 0.486 136 T N -1.437 113.034 114.554 -0.138 0.000 3.144 136 T HA 0.099 4.449 4.350 0.000 0.000 0.249 136 T C 0.808 175.446 174.700 -0.103 0.000 1.089 136 T CA -0.364 61.618 62.100 -0.196 0.000 0.989 136 T CB -0.330 68.311 68.868 -0.378 0.000 0.992 136 T HN -0.034 nan 8.240 nan 0.000 0.540 137 R N 2.462 122.915 120.500 -0.079 0.000 2.570 137 R HA 0.215 4.555 4.340 0.000 0.000 0.277 137 R C -2.547 173.712 176.300 -0.070 0.000 1.039 137 R CA -1.402 54.657 56.100 -0.068 0.000 1.065 137 R CB -0.319 29.936 30.300 -0.076 0.000 0.964 137 R HN 0.279 nan 8.270 nan 0.000 0.428 138 P HA -0.042 nan 4.420 nan 0.000 0.266 138 P C -0.374 176.861 177.300 -0.108 0.000 1.195 138 P CA 0.365 63.362 63.100 -0.171 0.000 0.768 138 P CB 0.694 32.126 31.700 -0.446 0.000 0.838 139 T N 1.105 115.621 114.554 -0.063 0.000 3.335 139 T HA 0.618 4.968 4.350 0.000 0.000 0.321 139 T C -1.379 173.352 174.700 0.051 0.000 0.960 139 T CA -0.525 61.572 62.100 -0.005 0.000 1.034 139 T CB 0.013 68.881 68.868 -0.000 0.000 1.040 139 T HN 0.350 nan 8.240 nan 0.000 0.454 140 A N 2.922 125.786 122.820 0.072 0.000 2.304 140 A HA 0.775 5.096 4.320 0.000 0.000 0.323 140 A C 0.809 178.423 177.584 0.051 0.000 1.195 140 A CA -0.471 51.624 52.037 0.096 0.000 0.826 140 A CB 0.918 20.012 19.000 0.156 0.000 1.184 140 A HN 1.136 nan 8.150 nan 0.000 0.496 141 G N 1.641 110.456 108.800 0.026 0.000 3.343 141 G HA2 0.475 4.435 3.960 0.000 0.000 0.279 141 G HA3 0.475 4.435 3.960 0.000 0.000 0.279 141 G C -0.565 174.256 174.900 -0.132 0.000 0.919 141 G CA -0.021 45.057 45.100 -0.037 0.000 1.812 141 G HN 0.590 nan 8.290 nan 0.000 0.584 142 V N 2.726 122.533 119.914 -0.178 0.000 2.384 142 V HA 0.343 4.463 4.120 0.000 0.000 0.287 142 V C -0.265 175.581 176.094 -0.414 0.000 1.020 142 V CA -0.909 61.159 62.300 -0.386 0.000 0.850 142 V CB 1.687 33.130 31.823 -0.635 0.000 0.987 142 V HN 0.481 nan 8.190 nan 0.000 0.436 143 L N 6.520 127.474 121.223 -0.448 0.000 2.276 143 L HA 0.601 4.941 4.340 0.000 0.000 0.286 143 L C -0.803 175.834 176.870 -0.388 0.000 1.061 143 L CA 0.399 55.020 54.840 -0.365 0.000 0.807 143 L CB 0.599 42.363 42.059 -0.492 0.000 1.177 143 L HN 0.426 nan 8.230 nan 0.000 0.429 144 F N 2.494 122.419 119.950 -0.041 0.000 2.422 144 F HA 0.471 4.998 4.527 0.000 0.000 0.333 144 F C 0.834 176.767 175.800 0.221 0.000 1.095 144 F CA -0.496 57.488 58.000 -0.027 0.000 1.038 144 F CB 1.482 40.199 39.000 -0.472 0.000 1.156 144 F HN 0.604 nan 8.300 nan 0.000 0.483 145 S N 0.266 116.207 115.700 0.401 0.000 2.560 145 S HA 0.032 4.502 4.470 0.000 0.000 0.284 145 S C 1.178 176.078 174.600 0.499 0.000 1.327 145 S CA -0.169 58.206 58.200 0.292 0.000 1.055 145 S CB 1.048 64.141 63.200 -0.179 0.000 0.868 145 S HN 0.814 nan 8.310 nan 0.000 0.506 146 S N 2.480 118.554 115.700 0.624 0.000 2.442 146 S HA -0.006 4.464 4.470 0.000 0.000 0.236 146 S C 0.721 175.576 174.600 0.426 0.000 1.007 146 S CA 0.210 58.613 58.200 0.338 0.000 0.965 146 S CB -0.362 62.850 63.200 0.020 0.000 0.773 146 S HN 0.736 nan 8.310 nan 0.000 0.504 147 R N 0.027 120.747 120.500 0.367 0.000 2.888 147 R HA 0.641 4.981 4.340 0.000 0.000 0.264 147 R C -0.517 175.747 176.300 -0.061 0.000 1.045 147 R CA -0.695 55.502 56.100 0.161 0.000 0.962 147 R CB 1.285 31.601 30.300 0.026 0.000 1.210 147 R HN 0.346 nan 8.270 nan 0.000 0.479 148 M N 0.462 119.821 119.600 -0.402 0.000 2.706 148 M HA 0.669 5.149 4.480 0.000 0.000 0.304 148 M C 0.198 176.234 176.300 -0.439 0.000 1.217 148 M CA -1.267 53.757 55.300 -0.461 0.000 0.922 148 M CB 1.807 33.954 32.600 -0.756 0.000 1.637 148 M HN 0.379 nan 8.290 nan 0.000 0.492 149 V N -0.878 118.770 119.914 -0.443 0.000 3.040 149 V HA 0.755 4.876 4.120 0.000 0.000 0.312 149 V C -1.217 174.622 176.094 -0.425 0.000 1.115 149 V CA -0.797 61.227 62.300 -0.460 0.000 0.998 149 V CB 2.304 33.819 31.823 -0.513 0.000 1.042 149 V HN 0.873 nan 8.190 nan 0.000 0.433 150 I N 3.381 123.693 120.570 -0.429 0.000 2.439 150 I HA 0.764 4.934 4.170 0.000 0.000 0.285 150 I C -0.166 175.868 176.117 -0.139 0.000 1.021 150 I CA -0.070 61.029 61.300 -0.336 0.000 1.091 150 I CB 1.904 39.571 38.000 -0.555 0.000 1.242 150 I HN 1.084 nan 8.210 nan 0.000 0.439 151 S N 3.121 118.785 115.700 -0.060 0.000 2.615 151 S HA 0.463 4.933 4.470 0.000 0.000 0.269 151 S C -1.394 173.234 174.600 0.047 0.000 1.161 151 S CA -1.152 57.054 58.200 0.009 0.000 0.817 151 S CB 2.045 65.252 63.200 0.012 0.000 1.131 151 S HN 0.397 nan 8.310 nan 0.000 0.467 152 D N 0.731 121.165 120.400 0.056 0.000 2.399 152 D HA 0.494 5.135 4.640 0.000 0.000 0.241 152 D C -0.970 175.419 176.300 0.149 0.000 1.133 152 D CA 0.593 54.636 54.000 0.073 0.000 0.890 152 D CB 0.666 41.484 40.800 0.030 0.000 1.201 152 D HN 0.481 nan 8.370 nan 0.000 0.432 153 F N 0.653 120.592 119.950 -0.018 0.000 2.588 153 F HA 0.149 4.676 4.527 0.000 0.000 0.318 153 F C -0.137 175.654 175.800 -0.014 0.000 1.155 153 F CA -0.774 57.217 58.000 -0.016 0.000 0.967 153 F CB 1.004 39.999 39.000 -0.007 0.000 1.236 153 F HN 0.421 nan 8.300 nan 0.000 0.455 154 E N 4.060 123.778 120.200 -0.802 0.000 2.269 154 E HA -0.212 4.138 4.350 0.000 0.000 0.223 154 E C 0.972 177.409 176.600 -0.271 0.000 1.244 154 E CA 0.975 57.007 56.400 -0.613 0.000 0.713 154 E CB -1.353 27.855 29.700 -0.820 0.000 1.178 154 E HN 1.439 nan 8.360 nan 0.000 0.370 155 G N 0.596 109.299 108.800 -0.162 0.000 2.198 155 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 155 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 155 G C 0.010 174.891 174.900 -0.033 0.000 1.025 155 G CA 1.039 46.093 45.100 -0.077 0.000 0.769 155 G HN 0.378 nan 8.290 nan 0.000 0.507 156 K N -0.106 120.288 120.400 -0.010 0.000 2.525 156 K HA 0.563 4.883 4.320 0.000 0.000 0.254 156 K C -3.013 173.626 176.600 0.065 0.000 0.934 156 K CA -2.331 53.975 56.287 0.031 0.000 0.802 156 K CB 2.457 34.970 32.500 0.023 0.000 1.295 156 K HN -0.081 nan 8.250 nan 0.000 0.433 157 P HA 0.125 nan 4.420 nan 0.000 0.271 157 P C -1.305 176.026 177.300 0.052 0.000 1.220 157 P CA -0.137 63.004 63.100 0.068 0.000 0.768 157 P CB 0.960 32.712 31.700 0.086 0.000 0.848 158 T N 3.561 118.134 114.554 0.032 0.000 2.928 158 T HA 0.321 4.671 4.350 0.000 0.000 0.296 158 T C -0.631 174.034 174.700 -0.059 0.000 1.000 158 T CA -0.512 61.593 62.100 0.008 0.000 0.989 158 T CB 0.789 69.698 68.868 0.067 0.000 1.005 158 T HN 0.132 nan 8.240 nan 0.000 0.442 159 L N 4.656 125.845 121.223 -0.056 0.000 2.360 159 L HA 0.613 4.953 4.340 0.000 0.000 0.276 159 L C -0.641 176.148 176.870 -0.135 0.000 1.121 159 L CA 0.516 55.263 54.840 -0.156 0.000 0.845 159 L CB -0.194 41.780 42.059 -0.141 0.000 1.143 159 L HN 0.682 nan 8.230 nan 0.000 0.452 160 M N 6.426 125.920 119.600 -0.176 0.000 2.619 160 M HA 0.670 5.150 4.480 0.000 0.000 0.297 160 M C -0.766 175.514 176.300 -0.032 0.000 1.229 160 M CA -0.713 54.538 55.300 -0.082 0.000 0.860 160 M CB 2.399 35.008 32.600 0.015 0.000 1.741 160 M HN 0.694 nan 8.290 nan 0.000 0.462 161 M N 0.592 120.180 119.600 -0.020 0.000 2.773 161 M HA 0.775 5.255 4.480 0.000 0.000 0.270 161 M C -1.671 174.432 176.300 -0.328 0.000 1.238 161 M CA -0.682 54.576 55.300 -0.069 0.000 0.832 161 M CB 2.124 34.641 32.600 -0.138 0.000 1.672 161 M HN 0.655 nan 8.290 nan 0.000 0.480 162 R N 0.734 120.910 120.500 -0.540 0.000 2.808 162 R HA 0.977 5.317 4.340 0.000 0.000 0.272 162 R C -1.840 174.381 176.300 -0.131 0.000 0.995 162 R CA -0.997 54.801 56.100 -0.502 0.000 0.917 162 R CB 1.641 31.444 30.300 -0.828 0.000 1.217 162 R HN 0.826 nan 8.270 nan 0.000 0.471 163 L N 0.783 121.986 121.223 -0.034 0.000 2.341 163 L HA 0.905 5.245 4.340 0.000 0.000 0.267 163 L C -0.690 176.275 176.870 0.160 0.000 1.009 163 L CA -1.226 53.579 54.840 -0.058 0.000 0.819 163 L CB 2.345 44.146 42.059 -0.430 0.000 1.323 163 L HN 0.937 nan 8.230 nan 0.000 0.425 164 A N 1.153 123.902 122.820 -0.119 0.000 2.422 164 A HA 0.581 4.901 4.320 0.000 0.000 0.302 164 A C -1.274 176.144 177.584 -0.275 0.000 1.041 164 A CA -0.573 51.329 52.037 -0.225 0.000 0.708 164 A CB 1.523 19.985 19.000 -0.897 0.000 1.257 164 A HN 0.664 nan 8.150 nan 0.000 0.414 165 N N 2.193 120.628 118.700 -0.442 0.000 2.408 165 N HA 0.295 5.035 4.740 0.000 0.000 0.257 165 N C 0.238 175.530 175.510 -0.363 0.000 1.064 165 N CA -0.341 52.375 53.050 -0.557 0.000 0.952 165 N CB 0.417 38.346 38.487 -0.930 0.000 1.093 165 N HN 0.563 nan 8.380 nan 0.000 0.490 166 L N 2.030 123.089 121.223 -0.273 0.000 2.554 166 L HA 0.184 4.524 4.340 0.000 0.000 0.226 166 L C 0.877 177.656 176.870 -0.153 0.000 1.137 166 L CA 0.360 55.073 54.840 -0.211 0.000 0.863 166 L CB -0.070 41.885 42.059 -0.173 0.000 0.985 166 L HN 0.417 nan 8.230 nan 0.000 0.451 167 R N -0.849 119.571 120.500 -0.132 0.000 2.828 167 R HA 0.365 4.705 4.340 0.000 0.000 0.264 167 R C 0.879 177.119 176.300 -0.100 0.000 1.022 167 R CA -0.698 55.346 56.100 -0.094 0.000 1.021 167 R CB 1.754 32.024 30.300 -0.049 0.000 1.163 167 R HN -0.075 nan 8.270 nan 0.000 0.494 168 I N 0.874 121.391 120.570 -0.089 0.000 2.546 168 I HA -0.122 4.048 4.170 0.000 0.000 0.255 168 I C 0.038 176.116 176.117 -0.064 0.000 1.163 168 I CA 1.056 62.308 61.300 -0.080 0.000 1.457 168 I CB -0.034 37.923 38.000 -0.072 0.000 1.092 168 I HN 0.499 nan 8.210 nan 0.000 0.434 169 E N 1.381 121.550 120.200 -0.051 0.000 2.331 169 E HA 0.425 4.775 4.350 0.000 0.000 0.272 169 E C -0.008 176.628 176.600 0.060 0.000 1.036 169 E CA -0.223 56.170 56.400 -0.010 0.000 0.864 169 E CB 0.770 30.435 29.700 -0.059 0.000 1.035 169 E HN 0.179 nan 8.360 nan 0.000 0.408 170 A N 2.846 125.690 122.820 0.039 0.000 2.332 170 A HA 0.461 4.781 4.320 0.000 0.000 0.258 170 A C -0.198 177.406 177.584 0.033 0.000 1.087 170 A CA -0.406 51.630 52.037 -0.002 0.000 0.802 170 A CB 0.223 19.223 19.000 -0.001 0.000 1.042 170 A HN 0.623 nan 8.150 nan 0.000 0.489 171 I N 1.249 121.792 120.570 -0.044 0.000 2.359 171 I HA 0.334 4.504 4.170 0.000 0.000 0.294 171 I C -0.365 175.816 176.117 0.108 0.000 0.987 171 I CA -0.043 61.240 61.300 -0.029 0.000 1.225 171 I CB 1.400 39.449 38.000 0.082 0.000 1.366 171 I HN 0.480 nan 8.210 nan 0.000 0.466 172 I N 5.167 125.802 120.570 0.108 0.000 2.525 172 I HA 0.219 4.389 4.170 0.000 0.000 0.301 172 I C 0.138 176.337 176.117 0.136 0.000 0.992 172 I CA -0.400 60.979 61.300 0.132 0.000 1.162 172 I CB 1.009 39.106 38.000 0.161 0.000 1.332 172 I HN 0.593 nan 8.210 nan 0.000 0.458 173 E N 2.930 123.190 120.200 0.099 0.000 2.210 173 E HA -0.220 4.130 4.350 0.000 0.000 0.201 173 E C -0.553 176.084 176.600 0.061 0.000 1.339 173 E CA 0.412 56.853 56.400 0.069 0.000 0.699 173 E CB -1.016 28.718 29.700 0.057 0.000 1.126 173 E HN 0.623 nan 8.360 nan 0.000 0.355 174 A N 2.022 124.901 122.820 0.098 0.000 2.354 174 A HA 0.441 4.761 4.320 0.000 0.000 0.269 174 A C 0.319 177.942 177.584 0.065 0.000 1.109 174 A CA 0.051 52.131 52.037 0.071 0.000 0.800 174 A CB 0.662 19.898 19.000 0.395 0.000 1.045 174 A HN 0.326 nan 8.150 nan 0.000 0.489 175 D N -0.007 120.323 120.400 -0.117 0.000 2.732 175 D HA 0.488 5.128 4.640 0.000 0.000 0.229 175 D C -1.361 174.892 176.300 -0.079 0.000 1.152 175 D CA -0.581 53.415 54.000 -0.007 0.000 0.854 175 D CB 1.531 42.333 40.800 0.002 0.000 1.590 175 D HN 0.566 nan 8.370 nan 0.000 0.468 176 V N 2.012 121.886 119.914 -0.067 0.000 2.656 176 V HA 0.518 4.639 4.120 0.000 0.000 0.307 176 V C -1.510 174.467 176.094 -0.195 0.000 1.051 176 V CA -0.381 61.861 62.300 -0.097 0.000 0.893 176 V CB 1.802 33.410 31.823 -0.359 0.000 0.999 176 V HN 0.751 nan 8.190 nan 0.000 0.426 177 H N 5.520 124.597 119.070 0.012 0.000 2.572 177 H HA 0.522 5.079 4.556 0.000 0.000 0.359 177 H C -1.390 173.946 175.328 0.013 0.000 1.134 177 H CA -0.688 55.370 56.048 0.016 0.000 1.187 177 H CB 2.373 32.157 29.762 0.036 0.000 1.597 177 H HN 0.427 nan 8.280 nan 0.000 0.524 178 L N 3.466 124.751 121.223 0.104 0.000 2.298 178 L HA 0.267 4.607 4.340 0.000 0.000 0.284 178 L C -0.799 176.078 176.870 0.011 0.000 1.013 178 L CA -0.611 54.268 54.840 0.065 0.000 0.824 178 L CB 1.145 43.214 42.059 0.017 0.000 1.221 178 L HN 0.318 nan 8.230 nan 0.000 0.418 179 V N 5.135 125.025 119.914 -0.040 0.000 2.495 179 V HA 0.443 4.563 4.120 0.000 0.000 0.298 179 V C -0.297 175.662 176.094 -0.225 0.000 1.031 179 V CA -0.924 61.219 62.300 -0.262 0.000 0.871 179 V CB 1.766 33.223 31.823 -0.609 0.000 0.988 179 V HN 0.568 nan 8.190 nan 0.000 0.432 180 L N 6.702 127.764 121.223 -0.269 0.000 2.276 180 L HA 0.676 5.016 4.340 0.000 0.000 0.286 180 L C -0.382 176.303 176.870 -0.308 0.000 1.061 180 L CA 0.374 54.980 54.840 -0.390 0.000 0.807 180 L CB 1.345 43.218 42.059 -0.309 0.000 1.177 180 L HN 0.463 nan 8.230 nan 0.000 0.429 181 V N 6.171 125.895 119.914 -0.317 0.000 2.555 181 V HA 0.739 4.859 4.120 0.000 0.000 0.302 181 V C -0.170 175.819 176.094 -0.175 0.000 1.038 181 V CA -0.736 61.465 62.300 -0.166 0.000 0.887 181 V CB 1.585 33.349 31.823 -0.099 0.000 0.991 181 V HN 0.908 nan 8.190 nan 0.000 0.434 182 R N 2.237 122.665 120.500 -0.120 0.000 2.644 182 R HA 0.397 4.737 4.340 0.000 0.000 0.257 182 R C -1.145 175.051 176.300 -0.174 0.000 1.082 182 R CA -0.383 55.636 56.100 -0.135 0.000 0.927 182 R CB 1.952 32.182 30.300 -0.116 0.000 1.258 182 R HN 0.693 nan 8.270 nan 0.000 0.459 183 S N 2.453 118.055 115.700 -0.164 0.000 2.510 183 S HA 0.194 4.664 4.470 0.000 0.000 0.279 183 S C -0.736 173.704 174.600 -0.268 0.000 1.284 183 S CA -0.123 57.947 58.200 -0.216 0.000 1.059 183 S CB 0.724 63.849 63.200 -0.124 0.000 0.901 183 S HN 0.424 nan 8.310 nan 0.000 0.491 184 E N 1.797 121.703 120.200 -0.490 0.000 2.367 184 E HA 0.652 5.002 4.350 0.000 0.000 0.273 184 E C -0.677 175.785 176.600 -0.229 0.000 0.903 184 E CA -0.781 55.387 56.400 -0.388 0.000 0.764 184 E CB 2.066 31.506 29.700 -0.435 0.000 1.252 184 E HN 0.622 nan 8.360 nan 0.000 0.446 185 I N -2.692 117.897 120.570 0.033 0.000 2.969 185 I HA 0.718 4.888 4.170 0.000 0.000 0.307 185 I C 0.021 176.245 176.117 0.179 0.000 1.149 185 I CA -0.912 60.487 61.300 0.165 0.000 1.008 185 I CB 1.691 39.744 38.000 0.089 0.000 1.232 185 I HN 0.624 nan 8.210 nan 0.000 0.435 186 S N 1.819 117.621 115.700 0.170 0.000 2.617 186 S HA 0.472 4.942 4.470 0.000 0.000 0.259 186 S C 1.181 175.829 174.600 0.079 0.000 1.301 186 S CA 0.384 58.654 58.200 0.117 0.000 0.984 186 S CB 0.284 63.533 63.200 0.080 0.000 0.954 186 S HN 0.964 nan 8.310 nan 0.000 0.572 187 Q N -0.703 119.134 119.800 0.061 0.000 2.135 187 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 187 Q C 1.258 177.282 176.000 0.040 0.000 0.981 187 Q CA 2.280 58.111 55.803 0.046 0.000 0.856 187 Q CB -1.969 26.792 28.738 0.038 0.000 0.902 187 Q HN 1.303 nan 8.270 nan 0.000 0.425 188 E N -0.444 119.780 120.200 0.040 0.000 2.391 188 E HA 0.445 4.795 4.350 0.000 0.000 0.255 188 E C 1.586 178.212 176.600 0.043 0.000 1.187 188 E CA -0.046 56.375 56.400 0.035 0.000 0.941 188 E CB -0.250 29.467 29.700 0.029 0.000 1.010 188 E HN 0.671 nan 8.360 nan 0.000 0.458 189 G N -1.085 107.737 108.800 0.037 0.000 2.498 189 G HA2 0.221 4.181 3.960 0.000 0.000 0.219 189 G HA3 0.221 4.181 3.960 0.000 0.000 0.219 189 G C 1.198 176.131 174.900 0.055 0.000 1.119 189 G CA 1.635 46.759 45.100 0.040 0.000 0.766 189 G HN 1.330 nan 8.290 nan 0.000 0.552 190 M N 0.582 120.221 119.600 0.064 0.000 2.260 190 M HA 0.500 4.980 4.480 0.000 0.000 0.348 190 M C -0.147 176.242 176.300 0.147 0.000 1.342 190 M CA 0.192 55.544 55.300 0.085 0.000 1.040 190 M CB -0.369 32.271 32.600 0.067 0.000 1.810 190 M HN 0.072 nan 8.290 nan 0.000 0.453 191 V N 5.778 125.779 119.914 0.146 0.000 2.409 191 V HA 0.868 4.988 4.120 0.000 0.000 0.291 191 V C -0.523 175.705 176.094 0.223 0.000 1.020 191 V CA -0.688 61.702 62.300 0.151 0.000 0.848 191 V CB 0.412 32.273 31.823 0.063 0.000 0.990 191 V HN 1.286 nan 8.190 nan 0.000 0.430 192 F N 2.498 122.453 119.950 0.009 0.000 2.662 192 F HA 0.901 5.429 4.527 0.000 0.000 0.312 192 F C -0.836 174.970 175.800 0.011 0.000 1.113 192 F CA -1.709 56.295 58.000 0.006 0.000 0.951 192 F CB 1.777 40.778 39.000 0.003 0.000 1.344 192 F HN 0.228 nan 8.300 nan 0.000 0.462 193 R N 2.276 122.729 120.500 -0.079 0.000 2.229 193 R HA 0.459 4.799 4.340 0.000 0.000 0.328 193 R C -0.297 175.943 176.300 -0.100 0.000 1.009 193 R CA -0.631 55.363 56.100 -0.176 0.000 0.864 193 R CB 0.670 30.953 30.300 -0.029 0.000 1.085 193 R HN 0.500 nan 8.270 nan 0.000 0.453 194 R N 2.199 122.549 120.500 -0.250 0.000 2.560 194 R HA 0.257 4.597 4.340 0.000 0.000 0.270 194 R C -0.663 175.651 176.300 0.023 0.000 1.074 194 R CA -0.284 55.780 56.100 -0.060 0.000 1.140 194 R CB 0.617 30.861 30.300 -0.095 0.000 1.073 194 R HN 0.537 nan 8.270 nan 0.000 0.527 195 F N 2.713 122.531 119.950 -0.219 0.000 2.716 195 F HA 0.270 4.797 4.527 0.000 0.000 0.354 195 F C -0.689 174.954 175.800 -0.261 0.000 1.168 195 F CA -0.557 57.348 58.000 -0.159 0.000 1.045 195 F CB 0.712 39.658 39.000 -0.090 0.000 1.311 195 F HN 0.384 nan 8.300 nan 0.000 0.477 196 H N 3.905 122.850 119.070 -0.208 0.000 2.519 196 H HA 0.164 4.721 4.556 0.000 0.000 0.316 196 H C -0.916 174.244 175.328 -0.281 0.000 1.065 196 H CA -0.618 55.350 56.048 -0.133 0.000 1.264 196 H CB 1.722 31.433 29.762 -0.084 0.000 1.413 196 H HN 0.498 nan 8.280 nan 0.000 0.465 197 D N 4.321 124.705 120.400 -0.026 0.000 2.339 197 D HA 0.146 4.786 4.640 0.000 0.000 0.241 197 D C -0.115 176.221 176.300 0.060 0.000 1.183 197 D CA -0.260 53.741 54.000 0.002 0.000 0.859 197 D CB 0.438 41.337 40.800 0.164 0.000 1.067 197 D HN 0.386 nan 8.370 nan 0.000 0.484 198 L N 2.532 123.755 121.223 0.000 0.000 2.395 198 L HA 0.273 4.613 4.340 0.000 0.000 0.269 198 L C 1.009 177.950 176.870 0.118 0.000 1.133 198 L CA -0.540 54.279 54.840 -0.036 0.000 0.812 198 L CB 1.123 42.956 42.059 -0.376 0.000 1.125 198 L HN 0.211 nan 8.230 nan 0.000 0.452 199 T N 3.985 118.701 114.554 0.269 0.000 2.814 199 T HA 0.425 4.775 4.350 0.000 0.000 0.297 199 T C 0.015 174.865 174.700 0.249 0.000 0.956 199 T CA -0.207 62.024 62.100 0.218 0.000 1.123 199 T CB 0.251 69.209 68.868 0.150 0.000 0.902 199 T HN 0.248 nan 8.240 nan 0.000 0.528 200 L N 2.664 123.960 121.223 0.121 0.000 2.330 200 L HA 0.400 4.740 4.340 0.000 0.000 0.271 200 L C 2.071 178.983 176.870 0.069 0.000 1.013 200 L CA -0.919 53.975 54.840 0.090 0.000 0.816 200 L CB 1.687 43.773 42.059 0.045 0.000 1.287 200 L HN 0.759 nan 8.230 nan 0.000 0.435 201 T N -1.275 113.318 114.554 0.066 0.000 2.962 201 T HA -0.122 4.228 4.350 0.000 0.000 0.270 201 T C 0.784 175.539 174.700 0.091 0.000 1.088 201 T CA 0.703 62.848 62.100 0.076 0.000 1.127 201 T CB -0.050 68.874 68.868 0.094 0.000 0.883 201 T HN 0.625 nan 8.240 nan 0.000 0.493 202 R N -0.104 120.474 120.500 0.130 0.000 2.695 202 R HA 0.450 4.790 4.340 0.000 0.000 0.288 202 R C 0.428 176.891 176.300 0.271 0.000 1.344 202 R CA 0.041 56.245 56.100 0.173 0.000 1.005 202 R CB 1.150 31.554 30.300 0.173 0.000 1.233 202 R HN 0.047 nan 8.270 nan 0.000 0.442 203 S N 3.201 118.993 115.700 0.153 0.000 2.425 203 S HA 0.200 4.670 4.470 0.000 0.000 0.225 203 S C 0.335 175.056 174.600 0.202 0.000 1.024 203 S CA 0.364 58.620 58.200 0.094 0.000 0.951 203 S CB 0.267 63.430 63.200 -0.062 0.000 0.796 203 S HN 0.625 nan 8.310 nan 0.000 0.498 204 R N 0.560 121.159 120.500 0.164 0.000 2.732 204 R HA 0.651 4.992 4.340 0.000 0.000 0.278 204 R C -1.163 175.152 176.300 0.026 0.000 0.976 204 R CA -0.416 55.764 56.100 0.134 0.000 0.963 204 R CB 1.767 32.099 30.300 0.053 0.000 1.150 204 R HN 0.167 nan 8.270 nan 0.000 0.478 205 S N 1.077 116.748 115.700 -0.049 0.000 2.614 205 S HA 0.319 4.789 4.470 0.000 0.000 0.275 205 S C -2.263 172.292 174.600 -0.074 0.000 1.161 205 S CA -1.540 56.533 58.200 -0.210 0.000 0.969 205 S CB 1.613 64.421 63.200 -0.653 0.000 1.059 205 S HN 0.327 nan 8.310 nan 0.000 0.482 206 P HA 0.124 nan 4.420 nan 0.000 0.218 206 P C 0.178 177.490 177.300 0.020 0.000 1.148 206 P CA 0.826 63.921 63.100 -0.008 0.000 0.822 206 P CB 0.188 31.877 31.700 -0.017 0.000 0.784 207 I N -2.582 117.991 120.570 0.005 0.000 2.894 207 I HA 0.526 4.696 4.170 0.000 0.000 0.302 207 I C -1.868 174.319 176.117 0.116 0.000 1.188 207 I CA -1.418 59.916 61.300 0.057 0.000 1.014 207 I CB 2.387 40.403 38.000 0.028 0.000 1.242 207 I HN -0.354 nan 8.210 nan 0.000 0.430 208 F N 5.819 125.765 119.950 -0.006 0.000 2.653 208 F HA 0.459 4.986 4.527 0.000 0.000 0.327 208 F C -0.344 175.473 175.800 0.029 0.000 1.195 208 F CA -0.289 57.725 58.000 0.022 0.000 0.993 208 F CB 1.880 40.988 39.000 0.179 0.000 1.259 208 F HN 0.378 nan 8.300 nan 0.000 0.478 209 S N 4.249 119.774 115.700 -0.292 0.000 2.818 209 S HA 0.401 4.871 4.470 0.000 0.000 0.251 209 S C 0.629 175.006 174.600 -0.373 0.000 1.083 209 S CA 0.392 58.410 58.200 -0.303 0.000 0.871 209 S CB 0.217 63.363 63.200 -0.090 0.000 0.831 209 S HN 0.606 nan 8.310 nan 0.000 0.470 210 L N -0.455 120.641 121.223 -0.211 0.000 3.569 210 L HA 0.574 4.914 4.340 0.000 0.000 0.178 210 L C 0.337 177.243 176.870 0.059 0.000 1.286 210 L CA -0.179 54.614 54.840 -0.079 0.000 0.952 210 L CB -0.019 42.132 42.059 0.153 0.000 1.540 210 L HN 0.154 nan 8.230 nan 0.000 0.661 211 S N -1.255 114.656 115.700 0.352 0.000 2.548 211 S HA 0.567 5.037 4.470 0.000 0.000 0.286 211 S C -2.412 172.527 174.600 0.565 0.000 1.098 211 S CA -0.366 58.097 58.200 0.438 0.000 0.930 211 S CB 1.738 65.107 63.200 0.281 0.000 1.070 211 S HN 0.241 nan 8.310 nan 0.000 0.480 212 W N 3.616 125.014 121.300 0.162 0.000 2.934 212 W HA 0.443 5.103 4.660 0.000 0.000 0.333 212 W C -1.416 175.029 176.519 -0.124 0.000 1.035 212 W CA -0.698 56.620 57.345 -0.045 0.000 1.256 212 W CB 0.869 30.123 29.460 -0.343 0.000 1.306 212 W HN 0.506 nan 8.180 nan 0.000 0.430 213 T N 5.140 119.841 114.554 0.246 0.000 2.728 213 T HA 0.395 4.745 4.350 0.000 0.000 0.296 213 T C -0.166 174.501 174.700 -0.054 0.000 0.940 213 T CA -0.180 61.894 62.100 -0.045 0.000 1.013 213 T CB 1.039 69.877 68.868 -0.050 0.000 0.912 213 T HN 0.148 nan 8.240 nan 0.000 0.484 214 V N 5.856 125.603 119.914 -0.278 0.000 2.481 214 V HA 0.496 4.616 4.120 0.000 0.000 0.286 214 V C 0.102 176.109 176.094 -0.144 0.000 1.042 214 V CA -0.505 61.630 62.300 -0.275 0.000 0.928 214 V CB 1.283 32.832 31.823 -0.457 0.000 0.986 214 V HN 0.846 nan 8.190 nan 0.000 0.462 215 M N 4.434 123.984 119.600 -0.084 0.000 2.263 215 M HA 0.386 4.866 4.480 0.000 0.000 0.295 215 M C -1.231 175.078 176.300 0.014 0.000 1.028 215 M CA -0.563 54.692 55.300 -0.075 0.000 0.921 215 M CB 2.005 34.499 32.600 -0.176 0.000 1.601 215 M HN 0.788 nan 8.290 nan 0.000 0.440 216 H N 4.341 123.371 119.070 -0.067 0.000 2.673 216 H HA 0.481 5.037 4.556 0.000 0.000 0.293 216 H C -2.708 172.618 175.328 -0.003 0.000 1.065 216 H CA -1.636 54.396 56.048 -0.027 0.000 1.236 216 H CB 1.131 30.876 29.762 -0.029 0.000 1.389 216 H HN 0.215 nan 8.280 nan 0.000 0.481 217 P HA 0.039 nan 4.420 nan 0.000 0.271 217 P C -0.112 176.924 177.300 -0.439 0.000 1.226 217 P CA 0.132 63.079 63.100 -0.254 0.000 0.765 217 P CB 0.576 32.205 31.700 -0.119 0.000 0.835 218 I N 3.445 123.915 120.570 -0.166 0.000 2.213 218 I HA 0.089 4.259 4.170 0.000 0.000 0.295 218 I C 0.954 177.115 176.117 0.074 0.000 1.172 218 I CA -0.360 60.934 61.300 -0.010 0.000 1.443 218 I CB -0.595 37.486 38.000 0.135 0.000 1.491 218 I HN 0.352 nan 8.210 nan 0.000 0.652 219 D N 3.047 123.393 120.400 -0.091 0.000 2.511 219 D HA 0.030 4.671 4.640 0.000 0.000 0.276 219 D C 1.375 177.343 176.300 -0.553 0.000 1.220 219 D CA -0.282 53.565 54.000 -0.256 0.000 1.077 219 D CB 0.227 40.770 40.800 -0.428 0.000 1.126 219 D HN 0.409 nan 8.370 nan 0.000 0.583 220 H N -1.729 116.871 119.070 -0.785 0.000 2.521 220 H HA -0.027 4.529 4.556 0.000 0.000 0.286 220 H C 0.989 175.969 175.328 -0.579 0.000 1.034 220 H CA 1.023 56.315 56.048 -1.260 0.000 1.278 220 H CB -0.732 28.456 29.762 -0.956 0.000 1.386 220 H HN 0.538 nan 8.280 nan 0.000 0.567 221 H N 0.631 119.482 119.070 -0.365 0.000 2.551 221 H HA 0.086 4.642 4.556 0.000 0.000 0.266 221 H C 0.813 176.131 175.328 -0.015 0.000 0.977 221 H CA 0.285 56.261 56.048 -0.120 0.000 1.163 221 H CB 0.489 30.183 29.762 -0.114 0.000 1.381 221 H HN 0.138 nan 8.280 nan 0.000 0.581 222 S N 1.016 116.775 115.700 0.098 0.000 2.548 222 S HA 0.034 4.504 4.470 0.000 0.000 0.277 222 S C -1.545 173.167 174.600 0.187 0.000 1.315 222 S CA -1.536 56.802 58.200 0.231 0.000 1.050 222 S CB 0.817 64.206 63.200 0.316 0.000 0.918 222 S HN 0.062 nan 8.310 nan 0.000 0.497 223 P HA -0.023 nan 4.420 nan 0.000 0.223 223 P C 0.686 177.976 177.300 -0.017 0.000 1.144 223 P CA 0.963 63.994 63.100 -0.115 0.000 0.783 223 P CB -0.163 31.248 31.700 -0.481 0.000 0.771 224 I N -7.450 113.187 120.570 0.112 0.000 3.936 224 I HA 0.281 4.451 4.170 0.000 0.000 0.330 224 I C 0.097 176.333 176.117 0.198 0.000 1.509 224 I CA -1.003 60.384 61.300 0.145 0.000 1.126 224 I CB -0.443 37.666 38.000 0.181 0.000 1.115 224 I HN -0.272 nan 8.210 nan 0.000 0.424 225 Y N 3.126 123.483 120.300 0.095 0.000 2.597 225 Y HA 0.374 4.925 4.550 0.000 0.000 0.336 225 Y C 1.562 177.512 175.900 0.083 0.000 1.216 225 Y CA 1.167 59.320 58.100 0.089 0.000 1.463 225 Y CB 0.718 39.223 38.460 0.075 0.000 1.303 225 Y HN 0.469 nan 8.280 nan 0.000 0.576 226 G N 3.534 111.940 108.800 -0.656 0.000 2.228 226 G HA2 -0.382 3.578 3.960 0.000 0.000 0.270 226 G HA3 -0.382 3.578 3.960 0.000 0.000 0.270 226 G C 0.261 175.079 174.900 -0.137 0.000 0.976 226 G CA 0.567 45.397 45.100 -0.450 0.000 0.636 226 G HN 0.730 nan 8.290 nan 0.000 0.542 227 E N 0.975 121.169 120.200 -0.010 0.000 2.390 227 E HA 0.583 4.933 4.350 0.000 0.000 0.261 227 E C 1.003 177.675 176.600 0.119 0.000 1.076 227 E CA 0.645 57.093 56.400 0.080 0.000 0.905 227 E CB 0.597 30.394 29.700 0.162 0.000 0.984 227 E HN 0.553 nan 8.360 nan 0.000 0.427 228 T N -0.382 114.192 114.554 0.033 0.000 2.888 228 T HA 0.234 4.584 4.350 0.000 0.000 0.288 228 T C 0.760 175.308 174.700 -0.254 0.000 1.063 228 T CA -0.674 61.283 62.100 -0.237 0.000 1.010 228 T CB 1.164 69.862 68.868 -0.284 0.000 1.214 228 T HN 0.372 nan 8.240 nan 0.000 0.533 229 D N 0.461 120.380 120.400 -0.803 0.000 2.133 229 D HA -0.171 4.469 4.640 0.000 0.000 0.192 229 D C 2.300 178.543 176.300 -0.095 0.000 1.001 229 D CA 2.587 56.350 54.000 -0.394 0.000 0.844 229 D CB -0.518 39.868 40.800 -0.690 0.000 0.944 229 D HN 0.867 nan 8.370 nan 0.000 0.447 230 E N -0.505 119.606 120.200 -0.149 0.000 2.072 230 E HA -0.155 4.196 4.350 0.000 0.000 0.191 230 E C 2.097 178.684 176.600 -0.022 0.000 0.985 230 E CA 2.187 58.545 56.400 -0.070 0.000 0.801 230 E CB -1.623 28.025 29.700 -0.086 0.000 0.750 230 E HN 0.592 nan 8.360 nan 0.000 0.452 231 T N -1.337 113.205 114.554 -0.019 0.000 2.995 231 T HA 0.084 4.435 4.350 0.000 0.000 0.269 231 T C 2.121 176.848 174.700 0.045 0.000 1.091 231 T CA 0.999 63.103 62.100 0.008 0.000 1.128 231 T CB -0.221 68.648 68.868 0.003 0.000 0.891 231 T HN 0.332 nan 8.240 nan 0.000 0.492 232 L N 0.130 121.411 121.223 0.097 0.000 2.072 232 L HA 0.086 4.426 4.340 0.000 0.000 0.205 232 L C 3.305 180.227 176.870 0.087 0.000 1.079 232 L CA 1.055 55.976 54.840 0.134 0.000 0.752 232 L CB -0.382 41.844 42.059 0.277 0.000 0.906 232 L HN 0.180 nan 8.230 nan 0.000 0.436 233 R N 0.100 120.649 120.500 0.081 0.000 2.105 233 R HA -0.144 4.196 4.340 0.000 0.000 0.239 233 R C 1.938 178.251 176.300 0.023 0.000 1.135 233 R CA 1.362 57.493 56.100 0.052 0.000 0.967 233 R CB -0.609 29.716 30.300 0.042 0.000 0.861 233 R HN 0.454 nan 8.270 nan 0.000 0.442 234 N N 0.692 119.400 118.700 0.014 0.000 2.188 234 N HA -0.101 4.639 4.740 0.000 0.000 0.184 234 N C 1.654 177.158 175.510 -0.009 0.000 1.018 234 N CA 1.694 54.744 53.050 0.000 0.000 0.858 234 N CB -0.206 38.280 38.487 -0.003 0.000 0.989 234 N HN 0.247 nan 8.380 nan 0.000 0.426 235 S N -1.238 114.455 115.700 -0.012 0.000 2.603 235 S HA 0.020 4.490 4.470 0.000 0.000 0.220 235 S C 0.955 175.527 174.600 -0.047 0.000 0.967 235 S CA 0.808 58.987 58.200 -0.036 0.000 0.920 235 S CB -1.342 61.835 63.200 -0.038 0.000 0.773 235 S HN 0.655 nan 8.310 nan 0.000 0.529 236 H N 0.096 119.151 119.070 -0.025 0.000 2.791 236 H HA -0.098 4.458 4.556 0.000 0.000 0.302 236 H C 0.480 175.777 175.328 -0.051 0.000 1.198 236 H CA 0.643 56.675 56.048 -0.026 0.000 1.145 236 H CB -2.861 26.883 29.762 -0.031 0.000 1.385 236 H HN 1.103 nan 8.280 nan 0.000 0.409 237 S N -0.556 115.108 115.700 -0.060 0.000 2.584 237 S HA 0.624 5.094 4.470 0.000 0.000 0.273 237 S C -0.119 174.360 174.600 -0.201 0.000 1.311 237 S CA 0.000 58.106 58.200 -0.157 0.000 1.034 237 S CB 2.441 65.530 63.200 -0.185 0.000 0.939 237 S HN 0.853 nan 8.310 nan 0.000 0.513 238 E N 0.125 120.103 120.200 -0.371 0.000 2.416 238 E HA 0.578 4.928 4.350 0.000 0.000 0.273 238 E C -1.691 174.567 176.600 -0.569 0.000 0.935 238 E CA -0.677 55.559 56.400 -0.274 0.000 0.784 238 E CB 1.644 31.280 29.700 -0.107 0.000 1.301 238 E HN 0.627 nan 8.360 nan 0.000 0.454 239 F N 1.327 121.296 119.950 0.032 0.000 2.529 239 F HA 0.420 4.947 4.527 0.000 0.000 0.320 239 F C -0.777 175.052 175.800 0.049 0.000 1.118 239 F CA -0.899 57.123 58.000 0.037 0.000 0.915 239 F CB 1.257 40.303 39.000 0.076 0.000 1.161 239 F HN 0.151 nan 8.300 nan 0.000 0.445 240 L N 4.623 125.927 121.223 0.135 0.000 2.313 240 L HA 0.768 5.108 4.340 0.000 0.000 0.283 240 L C -1.080 175.849 176.870 0.097 0.000 1.013 240 L CA -0.773 54.101 54.840 0.056 0.000 0.816 240 L CB 1.547 43.600 42.059 -0.010 0.000 1.236 240 L HN 0.374 nan 8.230 nan 0.000 0.419 241 V N 6.227 126.191 119.914 0.083 0.000 2.435 241 V HA 0.532 4.652 4.120 0.000 0.000 0.290 241 V C -0.206 175.974 176.094 0.143 0.000 1.030 241 V CA -0.574 61.811 62.300 0.141 0.000 0.881 241 V CB 1.394 33.355 31.823 0.231 0.000 0.983 241 V HN 0.586 nan 8.190 nan 0.000 0.445 242 L N 5.323 126.679 121.223 0.221 0.000 2.381 242 L HA 0.642 4.982 4.340 0.000 0.000 0.274 242 L C -0.927 176.146 176.870 0.338 0.000 0.988 242 L CA -0.199 54.789 54.840 0.247 0.000 0.824 242 L CB 1.947 44.101 42.059 0.158 0.000 1.263 242 L HN 0.641 nan 8.230 nan 0.000 0.410 243 F N 2.305 122.394 119.950 0.231 0.000 2.540 243 F HA 0.798 5.325 4.527 0.000 0.000 0.317 243 F C -0.361 175.564 175.800 0.209 0.000 1.104 243 F CA -0.126 57.986 58.000 0.187 0.000 0.913 243 F CB 2.023 41.118 39.000 0.158 0.000 1.170 243 F HN 0.516 nan 8.300 nan 0.000 0.450 244 T N 1.931 116.051 114.554 -0.724 0.000 2.900 244 T HA 0.944 5.294 4.350 0.000 0.000 0.303 244 T C -0.600 173.640 174.700 -0.767 0.000 1.142 244 T CA -0.502 61.337 62.100 -0.435 0.000 1.007 244 T CB 1.563 70.400 68.868 -0.053 0.000 1.156 244 T HN 1.188 nan 8.240 nan 0.000 0.490 245 G N 0.169 108.793 108.800 -0.292 0.000 2.495 245 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 245 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 245 G C -2.026 172.920 174.900 0.076 0.000 1.397 245 G CA -0.828 44.213 45.100 -0.098 0.000 0.790 245 G HN 1.075 nan 8.290 nan 0.000 0.486 246 H N 0.405 119.480 119.070 0.009 0.000 2.459 246 H HA 0.409 4.965 4.556 0.000 0.000 0.332 246 H C -0.603 174.745 175.328 0.034 0.000 1.094 246 H CA -0.560 55.509 56.048 0.035 0.000 1.224 246 H CB 1.142 30.932 29.762 0.047 0.000 1.449 246 H HN 0.394 nan 8.280 nan 0.000 0.484 247 H N 2.853 121.679 119.070 -0.408 0.000 2.615 247 H HA -0.024 4.532 4.556 0.000 0.000 0.363 247 H C 0.836 175.868 175.328 -0.495 0.000 1.148 247 H CA 0.418 56.263 56.048 -0.338 0.000 1.401 247 H CB 1.179 30.803 29.762 -0.230 0.000 1.461 247 H HN 0.782 nan 8.280 nan 0.000 0.588 248 E N 1.219 121.425 120.200 0.010 0.000 2.415 248 E HA 0.148 4.498 4.350 0.000 0.000 0.197 248 E C 1.763 178.344 176.600 -0.033 0.000 1.007 248 E CA 0.432 56.829 56.400 -0.005 0.000 0.890 248 E CB 0.296 30.026 29.700 0.051 0.000 0.891 248 E HN 0.519 nan 8.360 nan 0.000 0.496 249 A N 1.461 124.247 122.820 -0.057 0.000 1.940 249 A HA 0.074 4.394 4.320 0.000 0.000 0.219 249 A C 1.045 178.488 177.584 -0.236 0.000 1.176 249 A CA 1.704 53.588 52.037 -0.254 0.000 0.631 249 A CB -0.637 17.930 19.000 -0.721 0.000 0.814 249 A HN 0.375 nan 8.150 nan 0.000 0.446 250 F N -3.166 116.667 119.950 -0.197 0.000 2.626 250 F HA 0.701 5.228 4.527 0.000 0.000 0.311 250 F C 0.462 176.226 175.800 -0.059 0.000 1.088 250 F CA -0.980 56.953 58.000 -0.112 0.000 0.949 250 F CB 0.912 39.836 39.000 -0.127 0.000 1.322 250 F HN 0.608 nan 8.300 nan 0.000 0.461 251 A N 2.047 124.881 122.820 0.025 0.000 3.046 251 A HA 0.518 4.838 4.320 0.000 0.000 0.259 251 A C 0.036 177.704 177.584 0.141 0.000 1.843 251 A CA 0.651 52.762 52.037 0.124 0.000 1.451 251 A CB -1.549 17.541 19.000 0.151 0.000 1.025 251 A HN 1.455 nan 8.150 nan 0.000 0.625 252 Q N -0.346 119.491 119.800 0.061 0.000 2.418 252 Q HA 0.413 4.753 4.340 0.000 0.000 0.282 252 Q C -1.191 174.864 176.000 0.091 0.000 1.044 252 Q CA -0.945 54.910 55.803 0.086 0.000 0.813 252 Q CB 0.953 29.701 28.738 0.016 0.000 1.428 252 Q HN 0.421 nan 8.270 nan 0.000 0.402 253 N N 0.025 118.808 118.700 0.139 0.000 2.463 253 N HA 0.537 5.277 4.740 0.000 0.000 0.270 253 N C -0.749 174.720 175.510 -0.069 0.000 1.205 253 N CA -0.276 52.840 53.050 0.111 0.000 0.974 253 N CB 1.788 40.378 38.487 0.171 0.000 1.197 253 N HN 0.504 nan 8.380 nan 0.000 0.504 254 V N -1.084 118.786 119.914 -0.072 0.000 2.876 254 V HA 0.585 4.705 4.120 0.000 0.000 0.312 254 V C -1.240 174.836 176.094 -0.030 0.000 1.085 254 V CA -0.809 61.407 62.300 -0.139 0.000 0.945 254 V CB 2.032 33.885 31.823 0.049 0.000 1.017 254 V HN 0.658 nan 8.190 nan 0.000 0.428 255 H N 2.143 121.324 119.070 0.185 0.000 2.768 255 H HA 0.940 5.496 4.556 0.000 0.000 0.371 255 H C -0.234 175.266 175.328 0.286 0.000 1.151 255 H CA -0.187 55.991 56.048 0.217 0.000 1.165 255 H CB 1.981 31.819 29.762 0.128 0.000 1.722 255 H HN 1.250 nan 8.280 nan 0.000 0.543 256 A N 2.284 125.420 122.820 0.528 0.000 2.574 256 A HA 0.763 5.083 4.320 0.000 0.000 0.297 256 A C -0.696 177.203 177.584 0.524 0.000 1.062 256 A CA -0.942 51.398 52.037 0.505 0.000 0.686 256 A CB 2.380 21.677 19.000 0.496 0.000 1.285 256 A HN 0.865 nan 8.150 nan 0.000 0.403 257 R N 0.671 121.355 120.500 0.306 0.000 2.764 257 R HA 0.850 5.191 4.340 0.000 0.000 0.270 257 R C -1.308 174.740 176.300 -0.420 0.000 1.014 257 R CA -0.811 55.300 56.100 0.018 0.000 0.904 257 R CB 1.436 31.758 30.300 0.037 0.000 1.236 257 R HN 0.904 nan 8.270 nan 0.000 0.466 258 H N -0.358 118.266 119.070 -0.744 0.000 3.046 258 H HA 0.727 5.283 4.556 0.000 0.000 0.361 258 H C -1.936 173.063 175.328 -0.548 0.000 1.235 258 H CA 0.023 55.557 56.048 -0.855 0.000 1.146 258 H CB 2.512 31.270 29.762 -1.672 0.000 1.859 258 H HN 1.002 nan 8.280 nan 0.000 0.548 259 A N 2.632 124.920 122.820 -0.888 0.000 2.413 259 A HA 0.668 4.988 4.320 0.000 0.000 0.307 259 A C -1.912 175.314 177.584 -0.598 0.000 1.087 259 A CA -0.538 51.198 52.037 -0.501 0.000 0.750 259 A CB 1.029 19.865 19.000 -0.273 0.000 1.296 259 A HN 0.547 nan 8.150 nan 0.000 0.423 260 Y N 0.613 120.927 120.300 0.023 0.000 2.462 260 Y HA 0.528 5.078 4.550 0.000 0.000 0.346 260 Y C 0.882 176.862 175.900 0.135 0.000 0.976 260 Y CA -0.442 57.713 58.100 0.092 0.000 1.044 260 Y CB 2.336 40.876 38.460 0.134 0.000 1.230 260 Y HN 0.783 nan 8.280 nan 0.000 0.455 261 S N -0.352 115.499 115.700 0.253 0.000 2.669 261 S HA 0.163 4.633 4.470 0.000 0.000 0.270 261 S C 1.144 175.901 174.600 0.262 0.000 1.225 261 S CA -0.465 57.858 58.200 0.205 0.000 0.991 261 S CB 0.795 64.066 63.200 0.118 0.000 0.987 261 S HN 0.978 nan 8.310 nan 0.000 0.552 262 C N -0.510 118.936 119.300 0.243 0.000 2.419 262 C HA -0.012 4.448 4.460 0.000 0.000 0.283 262 C C 1.731 176.848 174.990 0.211 0.000 1.373 262 C CA 0.667 59.848 59.018 0.271 0.000 1.781 262 C CB -1.678 26.216 27.740 0.258 0.000 1.886 262 C HN 0.936 nan 8.230 nan 0.000 0.520 263 D N 0.922 121.421 120.400 0.165 0.000 2.349 263 D HA -0.041 4.599 4.640 0.000 0.000 0.224 263 D C 1.262 177.632 176.300 0.117 0.000 1.029 263 D CA 0.465 54.549 54.000 0.140 0.000 0.879 263 D CB -0.826 40.037 40.800 0.105 0.000 0.906 263 D HN 0.685 nan 8.370 nan 0.000 0.528 264 E N -0.206 120.067 120.200 0.122 0.000 2.476 264 E HA 0.238 4.589 4.350 0.000 0.000 0.196 264 E C 0.048 176.643 176.600 -0.008 0.000 1.029 264 E CA -0.240 56.225 56.400 0.109 0.000 0.896 264 E CB 0.656 30.492 29.700 0.228 0.000 1.012 264 E HN 0.346 nan 8.360 nan 0.000 0.475 265 I N 2.027 122.558 120.570 -0.065 0.000 2.342 265 I HA 0.186 4.356 4.170 0.000 0.000 0.291 265 I C -0.007 175.987 176.117 -0.206 0.000 1.010 265 I CA -0.392 60.747 61.300 -0.268 0.000 1.308 265 I CB 1.165 38.894 38.000 -0.452 0.000 1.400 265 I HN -0.091 nan 8.210 nan 0.000 0.488 266 I N 5.806 126.219 120.570 -0.261 0.000 2.291 266 I HA 0.140 4.310 4.170 0.000 0.000 0.290 266 I C -0.807 175.207 176.117 -0.171 0.000 1.050 266 I CA -0.493 60.721 61.300 -0.142 0.000 1.245 266 I CB 0.259 38.167 38.000 -0.153 0.000 1.405 266 I HN 0.498 nan 8.210 nan 0.000 0.478 267 W N 5.655 126.897 121.300 -0.098 0.000 2.368 267 W HA 0.414 5.074 4.660 0.000 0.000 0.316 267 W C 1.410 177.883 176.519 -0.077 0.000 1.375 267 W CA 0.791 58.088 57.345 -0.080 0.000 1.261 267 W CB 0.403 29.829 29.460 -0.056 0.000 1.298 267 W HN 0.829 nan 8.180 nan 0.000 0.539 268 G N 1.836 110.701 108.800 0.108 0.000 2.217 268 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 268 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 268 G C 0.661 175.570 174.900 0.015 0.000 0.990 268 G CA -0.340 44.799 45.100 0.065 0.000 0.627 268 G HN 0.981 nan 8.290 nan 0.000 0.522 269 G N 0.106 108.868 108.800 -0.063 0.000 2.544 269 G HA2 0.609 4.569 3.960 0.000 0.000 0.242 269 G HA3 0.609 4.569 3.960 0.000 0.000 0.242 269 G C -0.242 174.588 174.900 -0.118 0.000 1.247 269 G CA 0.594 45.611 45.100 -0.137 0.000 0.840 269 G HN 1.820 nan 8.290 nan 0.000 0.578 270 H N -1.031 117.907 119.070 -0.220 0.000 2.865 270 H HA 0.528 5.084 4.556 0.000 0.000 0.362 270 H C -1.113 174.089 175.328 -0.211 0.000 1.114 270 H CA -1.329 54.596 56.048 -0.204 0.000 1.208 270 H CB 0.633 30.362 29.762 -0.054 0.000 1.727 270 H HN 0.321 nan 8.280 nan 0.000 0.534 271 F N 2.805 122.718 119.950 -0.062 0.000 2.578 271 F HA 0.148 4.675 4.527 0.000 0.000 0.376 271 F C 0.526 176.276 175.800 -0.084 0.000 1.085 271 F CA -0.260 57.663 58.000 -0.129 0.000 1.260 271 F CB 0.613 39.533 39.000 -0.134 0.000 1.095 271 F HN 0.356 nan 8.300 nan 0.000 0.573 272 V N 3.081 123.027 119.914 0.054 0.000 2.655 272 V HA -0.091 4.029 4.120 0.000 0.000 0.300 272 V C 0.213 176.380 176.094 0.122 0.000 1.044 272 V CA -0.432 61.900 62.300 0.053 0.000 1.095 272 V CB 0.821 32.653 31.823 0.014 0.000 0.952 272 V HN 0.592 nan 8.190 nan 0.000 0.485 273 D N 3.214 123.705 120.400 0.152 0.000 2.487 273 D HA 0.011 4.651 4.640 0.000 0.000 0.243 273 D C 0.842 177.212 176.300 0.118 0.000 1.154 273 D CA 0.242 54.344 54.000 0.170 0.000 0.876 273 D CB 1.333 42.245 40.800 0.187 0.000 1.161 273 D HN 0.386 nan 8.370 nan 0.000 0.478 274 V N 1.655 121.619 119.914 0.083 0.000 3.647 274 V HA 0.326 4.446 4.120 0.000 0.000 0.279 274 V C 0.428 176.406 176.094 -0.194 0.000 1.314 274 V CA -0.170 62.092 62.300 -0.064 0.000 1.125 274 V CB -1.122 30.621 31.823 -0.133 0.000 0.907 274 V HN 0.246 nan 8.190 nan 0.000 0.434 275 F N 1.477 121.457 119.950 0.049 0.000 2.394 275 F HA 0.694 5.222 4.527 0.000 0.000 0.340 275 F C 0.779 176.598 175.800 0.032 0.000 1.105 275 F CA -0.095 57.926 58.000 0.036 0.000 1.124 275 F CB 1.720 40.740 39.000 0.034 0.000 1.145 275 F HN -0.065 nan 8.300 nan 0.000 0.505 276 T N 0.550 115.218 114.554 0.190 0.000 2.916 276 T HA 0.463 4.813 4.350 0.000 0.000 0.292 276 T C -0.667 174.098 174.700 0.108 0.000 1.055 276 T CA -0.881 61.288 62.100 0.114 0.000 1.009 276 T CB 1.739 70.642 68.868 0.058 0.000 1.118 276 T HN 0.372 nan 8.240 nan 0.000 0.497 277 T N 2.489 117.087 114.554 0.074 0.000 2.772 277 T HA 0.482 4.832 4.350 0.000 0.000 0.288 277 T C 0.304 175.028 174.700 0.040 0.000 0.994 277 T CA -0.564 61.569 62.100 0.056 0.000 0.951 277 T CB 0.229 69.124 68.868 0.045 0.000 0.933 277 T HN 0.314 nan 8.240 nan 0.000 0.447 278 L N 4.872 126.115 121.223 0.035 0.000 2.473 278 L HA 0.173 4.513 4.340 0.000 0.000 0.268 278 L C -1.011 175.871 176.870 0.019 0.000 1.215 278 L CA -1.839 53.015 54.840 0.024 0.000 0.823 278 L CB 0.519 42.589 42.059 0.020 0.000 1.099 278 L HN 0.396 nan 8.230 nan 0.000 0.483 279 P HA -0.196 nan 4.420 nan 0.000 0.216 279 P C 0.604 177.911 177.300 0.011 0.000 1.154 279 P CA 1.313 64.421 63.100 0.012 0.000 0.865 279 P CB 0.060 31.765 31.700 0.010 0.000 0.789 280 D N -1.851 118.556 120.400 0.011 0.000 2.311 280 D HA -0.018 4.622 4.640 0.000 0.000 0.212 280 D C 1.635 177.941 176.300 0.011 0.000 0.972 280 D CA 1.609 55.614 54.000 0.009 0.000 0.887 280 D CB -0.868 39.936 40.800 0.008 0.000 0.915 280 D HN 0.279 nan 8.370 nan 0.000 0.497 281 G N 0.347 109.155 108.800 0.014 0.000 2.175 281 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 281 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 281 G C 0.216 175.126 174.900 0.018 0.000 0.982 281 G CA 0.059 45.168 45.100 0.015 0.000 0.641 281 G HN 0.544 nan 8.290 nan 0.000 0.527 282 R N -0.059 120.452 120.500 0.019 0.000 2.457 282 R HA 0.741 5.081 4.340 0.000 0.000 0.284 282 R C 0.023 176.346 176.300 0.037 0.000 1.024 282 R CA -0.915 55.199 56.100 0.023 0.000 1.025 282 R CB 1.189 31.500 30.300 0.018 0.000 1.063 282 R HN 0.024 nan 8.270 nan 0.000 0.493 283 R N 1.173 121.701 120.500 0.047 0.000 2.389 283 R HA 0.339 4.679 4.340 0.000 0.000 0.295 283 R C -0.749 175.609 176.300 0.098 0.000 1.075 283 R CA 0.052 56.202 56.100 0.082 0.000 1.005 283 R CB 1.451 31.801 30.300 0.083 0.000 0.987 283 R HN 0.837 nan 8.270 nan 0.000 0.452 284 A N 3.505 126.393 122.820 0.114 0.000 2.423 284 A HA 0.548 4.868 4.320 0.000 0.000 0.304 284 A C -1.430 176.173 177.584 0.031 0.000 1.104 284 A CA -0.738 51.338 52.037 0.066 0.000 0.757 284 A CB 1.561 20.575 19.000 0.023 0.000 1.313 284 A HN 0.520 nan 8.150 nan 0.000 0.423 285 L N 1.207 122.376 121.223 -0.090 0.000 2.280 285 L HA 0.574 4.914 4.340 0.000 0.000 0.287 285 L C -0.996 175.750 176.870 -0.207 0.000 1.023 285 L CA -0.119 54.533 54.840 -0.312 0.000 0.819 285 L CB 1.222 43.058 42.059 -0.371 0.000 1.212 285 L HN 0.625 nan 8.230 nan 0.000 0.420 286 D N 4.506 124.791 120.400 -0.192 0.000 2.443 286 D HA 0.189 4.829 4.640 0.000 0.000 0.221 286 D C 0.814 177.058 176.300 -0.094 0.000 1.097 286 D CA -0.064 53.873 54.000 -0.106 0.000 0.865 286 D CB 0.759 41.528 40.800 -0.052 0.000 1.034 286 D HN 0.654 nan 8.370 nan 0.000 0.511 287 L N 2.686 123.847 121.223 -0.103 0.000 2.551 287 L HA 0.105 4.445 4.340 0.000 0.000 0.228 287 L C 2.175 179.042 176.870 -0.005 0.000 1.153 287 L CA 0.454 55.239 54.840 -0.093 0.000 0.851 287 L CB 0.134 42.082 42.059 -0.185 0.000 0.959 287 L HN 0.486 nan 8.230 nan 0.000 0.451 288 G N -0.097 108.705 108.800 0.003 0.000 2.471 288 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 288 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 288 G C 1.556 176.498 174.900 0.071 0.000 1.125 288 G CA 0.232 45.356 45.100 0.040 0.000 0.775 288 G HN 0.329 nan 8.290 nan 0.000 0.548 289 K N -0.586 119.849 120.400 0.059 0.000 2.358 289 K HA 0.233 4.553 4.320 0.000 0.000 0.197 289 K C 1.480 178.123 176.600 0.071 0.000 1.025 289 K CA -0.612 55.713 56.287 0.062 0.000 1.104 289 K CB 0.084 32.606 32.500 0.037 0.000 0.855 289 K HN 0.244 nan 8.250 nan 0.000 0.531 290 F N 1.883 121.761 119.950 -0.119 0.000 2.126 290 F HA -0.232 4.295 4.527 0.000 0.000 0.299 290 F C 1.848 177.504 175.800 -0.239 0.000 1.096 290 F CA 1.722 59.574 58.000 -0.247 0.000 1.255 290 F CB 0.118 38.878 39.000 -0.399 0.000 0.997 290 F HN 0.199 nan 8.300 nan 0.000 0.479 291 H N -0.065 119.056 119.070 0.085 0.000 2.539 291 H HA 0.161 4.717 4.556 0.000 0.000 0.267 291 H C 0.102 175.472 175.328 0.071 0.000 0.982 291 H CA 0.144 56.230 56.048 0.065 0.000 1.146 291 H CB -0.468 29.372 29.762 0.130 0.000 1.382 291 H HN 0.373 nan 8.280 nan 0.000 0.577 292 E N 1.361 121.639 120.200 0.131 0.000 2.360 292 E HA 0.305 4.655 4.350 0.000 0.000 0.269 292 E C -0.236 176.364 176.600 0.000 0.000 1.022 292 E CA 0.056 56.494 56.400 0.064 0.000 0.887 292 E CB 1.397 31.121 29.700 0.041 0.000 0.990 292 E HN 0.197 nan 8.360 nan 0.000 0.426 293 I N 1.960 122.474 120.570 -0.093 0.000 2.533 293 I HA 0.355 4.525 4.170 0.000 0.000 0.290 293 I C -0.402 175.579 176.117 -0.227 0.000 1.056 293 I CA -0.776 60.372 61.300 -0.254 0.000 1.057 293 I CB 1.955 39.758 38.000 -0.329 0.000 1.240 293 I HN 0.483 nan 8.210 nan 0.000 0.423 294 A N 5.761 128.352 122.820 -0.380 0.000 2.310 294 A HA 0.709 5.029 4.320 0.000 0.000 0.299 294 A C -0.625 176.889 177.584 -0.115 0.000 1.147 294 A CA -0.281 51.605 52.037 -0.252 0.000 0.818 294 A CB 1.151 19.942 19.000 -0.349 0.000 1.096 294 A HN 0.752 nan 8.150 nan 0.000 0.495 295 Q N -0.095 119.716 119.800 0.018 0.000 2.331 295 Q HA 0.299 4.639 4.340 0.000 0.000 0.272 295 Q C -1.413 174.636 176.000 0.082 0.000 1.062 295 Q CA -0.630 55.174 55.803 0.001 0.000 0.806 295 Q CB 1.981 30.635 28.738 -0.140 0.000 1.312 295 Q HN 0.949 nan 8.270 nan 0.000 0.431 296 H N 1.848 120.911 119.070 -0.010 0.000 2.742 296 H HA 0.217 4.773 4.556 0.000 0.000 0.302 296 H C -1.148 174.144 175.328 -0.059 0.000 1.069 296 H CA -0.002 56.068 56.048 0.036 0.000 1.446 296 H CB 0.413 30.204 29.762 0.049 0.000 1.462 296 H HN 0.492 nan 8.280 nan 0.000 0.499 297 H N 3.506 122.326 119.070 -0.416 0.000 2.604 297 H HA 0.284 4.840 4.556 0.000 0.000 0.306 297 H C 0.655 175.753 175.328 -0.383 0.000 1.075 297 H CA 0.615 56.491 56.048 -0.287 0.000 1.357 297 H CB 0.211 29.860 29.762 -0.188 0.000 1.426 297 H HN 0.890 nan 8.280 nan 0.000 0.470 298 H N 1.354 120.408 119.070 -0.027 0.000 2.607 298 H HA 0.289 4.845 4.556 0.000 0.000 0.367 298 H C 0.073 175.516 175.328 0.190 0.000 1.181 298 H CA -0.855 55.299 56.048 0.176 0.000 1.402 298 H CB 0.155 30.038 29.762 0.201 0.000 1.474 298 H HN 0.761 nan 8.280 nan 0.000 0.596 299 H N 0.000 119.084 119.070 0.023 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.057 56.048 0.015 0.000 1.023 299 H CB 0.000 29.774 29.762 0.020 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496