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 1cmq_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.669 176.870 -0.335 0.000 1.165 4 L CA 0.000 54.698 54.840 -0.236 0.000 0.813 4 L CB 0.000 41.886 42.059 -0.289 0.000 0.961 5 V N 1.346 121.026 119.914 -0.390 0.000 2.581 5 V HA 0.393 nan 4.120 nan 0.000 0.303 5 V C -1.382 174.333 176.094 -0.631 0.000 1.041 5 V CA -1.136 60.932 62.300 -0.387 0.000 0.907 5 V CB 1.985 33.680 31.823 -0.214 0.000 0.994 5 V HN 0.078 8.078 8.190 -0.316 0.000 0.442 6 H N 4.430 123.285 119.070 -0.359 0.000 2.860 6 H HA 0.283 nan 4.556 nan 0.000 0.312 6 H C -1.298 173.660 175.328 -0.617 0.000 0.995 6 H CA -1.014 54.604 56.048 -0.716 0.000 1.311 6 H CB 1.206 30.138 29.762 -1.383 0.000 1.478 6 H HN 0.451 8.497 8.280 -0.390 0.000 0.508 7 V N 4.248 124.031 119.914 -0.219 0.000 2.465 7 V HA 0.315 nan 4.120 nan 0.000 0.279 7 V C -0.845 175.237 176.094 -0.020 0.000 1.045 7 V CA -1.035 61.180 62.300 -0.142 0.000 0.938 7 V CB 0.527 32.308 31.823 -0.069 0.000 0.986 7 V HN 0.751 8.869 8.190 -0.121 0.000 0.467 8 A N 7.672 130.385 122.820 -0.179 0.000 2.492 8 A HA 0.115 nan 4.320 nan 0.000 0.254 8 A C -1.179 176.424 177.584 0.031 0.000 1.091 8 A CA 0.379 52.364 52.037 -0.087 0.000 0.768 8 A CB 0.200 18.981 19.000 -0.366 0.000 1.028 8 A HN 0.639 8.563 8.150 -0.376 0.000 0.498 9 S N 4.779 120.531 115.700 0.086 0.000 2.601 9 S HA 0.075 nan 4.470 nan 0.000 0.312 9 S C -0.442 174.226 174.600 0.114 0.000 1.107 9 S CA -0.771 57.483 58.200 0.090 0.000 1.129 9 S CB 0.472 63.728 63.200 0.093 0.000 0.982 9 S HN -0.173 8.199 8.310 0.104 0.000 0.469 10 V N 6.332 126.326 119.914 0.133 0.000 2.681 10 V HA -0.206 nan 4.120 nan 0.000 0.306 10 V C 0.123 176.347 176.094 0.216 0.000 1.077 10 V CA 0.593 63.015 62.300 0.203 0.000 1.224 10 V CB 0.157 32.107 31.823 0.212 0.000 0.879 10 V HN 0.240 8.499 8.190 0.114 0.000 0.494 11 E N 5.394 125.782 120.200 0.312 0.000 2.585 11 E HA -0.167 nan 4.350 nan 0.000 0.252 11 E C 0.679 177.368 176.600 0.149 0.000 0.981 11 E CA 0.689 57.255 56.400 0.277 0.000 0.943 11 E CB 0.330 30.307 29.700 0.463 0.000 0.923 11 E HN 0.321 8.935 8.360 0.424 0.000 0.486 12 K N 7.439 127.897 120.400 0.098 0.000 2.405 12 K HA -0.324 3.996 4.320 0.000 0.000 0.273 12 K C 0.332 176.914 176.600 -0.030 0.000 1.116 12 K CA 0.879 57.191 56.287 0.041 0.000 1.155 12 K CB -0.330 32.193 32.500 0.039 0.000 0.858 12 K HN 0.428 nan 8.250 nan 0.000 0.477 13 G N 2.324 111.110 108.800 -0.022 0.000 2.175 13 G HA2 -0.280 nan 3.960 nan 0.000 0.244 13 G HA3 -0.280 nan 3.960 nan 0.000 0.244 13 G C -0.000 174.825 174.900 -0.124 0.000 0.982 13 G CA -0.281 44.778 45.100 -0.068 0.000 0.641 13 G HN 0.305 8.608 8.290 0.023 0.000 0.527 14 R N 0.562 120.986 120.500 -0.127 0.000 2.410 14 R HA 0.303 nan 4.340 nan 0.000 0.288 14 R C -0.741 175.572 176.300 0.022 0.000 1.051 14 R CA -1.471 54.488 56.100 -0.235 0.000 1.021 14 R CB 0.679 30.705 30.300 -0.456 0.000 1.032 14 R HN -0.252 7.940 8.270 -0.045 0.051 0.481 15 S N 4.270 119.954 115.700 -0.027 0.000 2.823 15 S HA 0.362 nan 4.470 nan 0.000 0.316 15 S C 0.342 175.014 174.600 0.120 0.000 1.116 15 S CA -1.388 56.904 58.200 0.153 0.000 0.911 15 S CB 1.943 65.198 63.200 0.092 0.000 1.276 15 S HN 0.207 8.734 8.310 -0.179 -0.324 0.565 16 Y N 2.502 122.718 120.300 -0.140 0.000 1.997 16 Y HA -0.510 nan 4.550 nan 0.000 0.265 16 Y C 1.224 177.061 175.900 -0.104 0.000 1.193 16 Y CA 3.793 61.609 58.100 -0.474 0.000 1.106 16 Y CB -0.089 38.131 38.460 -0.400 0.000 0.940 16 Y HN 0.449 8.836 8.280 0.178 0.000 0.494 17 E N -3.086 116.817 120.200 -0.494 0.000 2.171 17 E HA -0.430 nan 4.350 nan 0.000 0.197 17 E C 2.541 178.967 176.600 -0.291 0.000 0.997 17 E CA 3.244 59.374 56.400 -0.449 0.000 0.810 17 E CB -0.871 28.704 29.700 -0.208 0.000 0.738 17 E HN 0.313 8.569 8.360 -0.174 0.000 0.467 18 D N -0.760 119.488 120.400 -0.254 0.000 2.097 18 D HA -0.242 nan 4.640 nan 0.000 0.195 18 D C 2.211 178.397 176.300 -0.190 0.000 0.989 18 D CA 3.315 57.166 54.000 -0.248 0.000 0.827 18 D CB -0.209 40.248 40.800 -0.572 0.000 0.966 18 D HN -0.152 7.979 8.370 -0.239 0.096 0.456 19 F N -0.386 119.569 119.950 0.009 0.000 2.102 19 F HA -0.282 nan 4.527 nan 0.000 0.298 19 F C 2.081 177.609 175.800 -0.454 0.000 1.105 19 F CA 3.005 60.969 58.000 -0.059 0.000 1.239 19 F CB -0.477 38.684 39.000 0.268 0.000 0.991 19 F HN -0.777 7.441 8.300 -0.137 0.000 0.474 20 Q N -1.958 117.672 119.800 -0.284 0.000 2.308 20 Q HA -0.375 nan 4.340 nan 0.000 0.209 20 Q C 2.136 177.961 176.000 -0.291 0.000 0.985 20 Q CA 2.972 58.521 55.803 -0.423 0.000 0.881 20 Q CB -0.664 27.774 28.738 -0.500 0.000 0.917 20 Q HN 0.290 8.441 8.270 -0.199 0.000 0.443 21 K N -1.407 118.846 120.400 -0.245 0.000 2.186 21 K HA -0.121 nan 4.320 nan 0.000 0.202 21 K C 2.124 178.496 176.600 -0.380 0.000 1.052 21 K CA 2.819 59.008 56.287 -0.162 0.000 0.965 21 K CB 0.003 32.516 32.500 0.022 0.000 0.746 21 K HN -0.377 7.580 8.250 -0.240 0.150 0.457 22 V N 1.313 120.803 119.914 -0.707 0.000 2.358 22 V HA -0.323 nan 4.120 nan 0.000 0.246 22 V C 1.596 177.408 176.094 -0.470 0.000 1.047 22 V CA 3.987 65.728 62.300 -0.930 0.000 1.035 22 V CB -1.014 30.292 31.823 -0.860 0.000 0.658 22 V HN -0.436 7.331 8.190 -0.559 0.087 0.452 23 Y N -0.132 119.827 120.300 -0.568 0.000 2.070 23 Y HA -0.595 nan 4.550 nan 0.000 0.280 23 Y C 1.329 177.056 175.900 -0.287 0.000 1.148 23 Y CA 3.343 61.148 58.100 -0.492 0.000 1.125 23 Y CB -0.220 37.805 38.460 -0.724 0.000 0.975 23 Y HN 0.310 8.340 8.280 -0.416 0.000 0.492 24 N N -1.063 117.738 118.700 0.169 0.000 2.132 24 N HA -0.563 nan 4.740 nan 0.000 0.191 24 N C 2.059 177.570 175.510 0.001 0.000 1.015 24 N CA 3.086 56.202 53.050 0.109 0.000 0.864 24 N CB -0.179 38.340 38.487 0.054 0.000 1.006 24 N HN -0.193 8.252 8.380 0.107 0.000 0.430 25 A N -0.129 122.665 122.820 -0.045 0.000 1.929 25 A HA -0.179 nan 4.320 nan 0.000 0.216 25 A C 2.048 179.572 177.584 -0.100 0.000 1.176 25 A CA 2.808 54.829 52.037 -0.026 0.000 0.628 25 A CB -0.502 18.555 19.000 0.095 0.000 0.816 25 A HN -0.286 7.730 8.150 -0.090 0.080 0.444 26 I N -0.676 119.796 120.570 -0.164 0.000 2.179 26 I HA -0.601 nan 4.170 nan 0.000 0.242 26 I C 1.763 177.830 176.117 -0.082 0.000 1.088 26 I CA 4.262 65.482 61.300 -0.132 0.000 1.357 26 I CB -0.231 37.656 38.000 -0.187 0.000 1.051 26 I HN 0.105 8.189 8.210 -0.210 0.000 0.409 27 A N -0.100 122.614 122.820 -0.177 0.000 1.908 27 A HA -0.296 nan 4.320 nan 0.000 0.218 27 A C 2.057 179.634 177.584 -0.012 0.000 1.181 27 A CA 3.360 55.329 52.037 -0.113 0.000 0.627 27 A CB -0.720 18.208 19.000 -0.120 0.000 0.818 27 A HN 0.257 8.243 8.150 -0.273 0.000 0.445 28 L N -2.319 118.896 121.223 -0.014 0.000 2.093 28 L HA -0.276 nan 4.340 nan 0.000 0.208 28 L C 2.119 178.984 176.870 -0.008 0.000 1.085 28 L CA 2.326 57.166 54.840 -0.001 0.000 0.755 28 L CB -1.128 40.926 42.059 -0.009 0.000 0.904 28 L HN -0.171 8.041 8.230 -0.030 0.000 0.435 29 K N -0.262 120.108 120.400 -0.050 0.000 2.288 29 K HA -0.233 nan 4.320 nan 0.000 0.201 29 K C 2.539 179.218 176.600 0.133 0.000 1.048 29 K CA 3.048 59.280 56.287 -0.093 0.000 0.956 29 K CB -0.249 31.996 32.500 -0.425 0.000 0.746 29 K HN -0.557 7.647 8.250 -0.076 0.000 0.461 30 L N -1.375 119.980 121.223 0.220 0.000 2.056 30 L HA -0.350 nan 4.340 nan 0.000 0.207 30 L C 1.873 178.831 176.870 0.147 0.000 1.078 30 L CA 2.849 57.827 54.840 0.230 0.000 0.749 30 L CB -0.333 41.792 42.059 0.109 0.000 0.901 30 L HN -0.117 8.088 8.230 0.149 0.115 0.433 31 R N -2.447 118.110 120.500 0.095 0.000 2.096 31 R HA -0.326 nan 4.340 nan 0.000 0.240 31 R C 2.187 178.536 176.300 0.082 0.000 1.139 31 R CA 2.789 58.935 56.100 0.078 0.000 0.952 31 R CB 0.071 30.405 30.300 0.057 0.000 0.854 31 R HN -0.332 7.985 8.270 0.078 0.000 0.436 32 E N -1.731 118.514 120.200 0.075 0.000 2.033 32 E HA -0.165 nan 4.350 nan 0.000 0.189 32 E C 2.168 178.821 176.600 0.089 0.000 0.979 32 E CA 2.331 58.768 56.400 0.062 0.000 0.802 32 E CB 0.213 29.928 29.700 0.025 0.000 0.763 32 E HN -0.657 7.726 8.360 0.069 0.018 0.449 33 D N 0.839 121.326 120.400 0.145 0.000 2.870 33 D HA 0.166 nan 4.640 nan 0.000 0.241 33 D C -0.139 176.273 176.300 0.187 0.000 1.234 33 D CA -0.463 53.659 54.000 0.203 0.000 0.844 33 D CB -1.741 39.264 40.800 0.342 0.000 1.051 33 D HN -0.218 8.252 8.370 0.167 0.000 0.469 34 D N -1.450 119.004 120.400 0.089 0.000 2.403 34 D HA -0.277 nan 4.640 nan 0.000 0.227 34 D C 0.000 176.174 176.300 -0.210 0.000 0.995 34 D CA 2.324 56.340 54.000 0.027 0.000 0.928 34 D CB -0.429 40.417 40.800 0.078 0.000 0.887 34 D HN -0.363 7.947 8.370 0.087 0.112 0.529 35 E N -2.070 117.918 120.200 -0.353 0.000 2.385 35 E HA -0.248 nan 4.350 nan 0.000 0.194 35 E C -0.081 176.214 176.600 -0.508 0.000 1.013 35 E CA -0.228 55.636 56.400 -0.893 0.000 0.866 35 E CB -0.961 28.410 29.700 -0.548 0.000 0.832 35 E HN -0.152 8.037 8.360 -0.140 0.088 0.500 36 Y N 4.535 124.627 120.300 -0.346 0.000 2.811 36 Y HA -0.355 nan 4.550 nan 0.000 0.334 36 Y C -1.286 174.439 175.900 -0.290 0.000 1.247 36 Y CA 2.114 59.998 58.100 -0.359 0.000 1.526 36 Y CB 0.329 38.368 38.460 -0.702 0.000 1.284 36 Y HN -0.838 7.428 8.280 -0.024 0.000 0.586 37 D N 6.552 126.433 120.400 -0.866 0.000 2.828 37 D HA -0.456 nan 4.640 nan 0.000 0.241 37 D C -1.085 175.075 176.300 -0.233 0.000 1.142 37 D CA 1.034 54.655 54.000 -0.631 0.000 0.755 37 D CB -0.833 39.510 40.800 -0.761 0.000 1.014 37 D HN 0.417 8.258 8.370 -0.882 0.000 0.420 38 N N -2.361 116.274 118.700 -0.107 0.000 2.714 38 N HA -0.423 nan 4.740 nan 0.000 0.252 38 N C -0.933 174.714 175.510 0.228 0.000 1.014 38 N CA 1.356 54.465 53.050 0.099 0.000 0.735 38 N CB -1.185 37.342 38.487 0.067 0.000 0.924 38 N HN 0.470 8.766 8.380 -0.139 0.000 0.540 39 Y N -9.585 110.693 120.300 -0.036 0.000 4.272 39 Y HA -0.466 nan 4.550 nan 0.000 0.232 39 Y C 0.079 175.979 175.900 -0.000 0.000 1.149 39 Y CA 1.305 59.404 58.100 -0.001 0.000 1.961 39 Y CB -2.335 36.131 38.460 0.010 0.000 1.611 39 Y HN -0.276 7.788 8.280 -0.212 0.088 0.682 40 I N -2.465 118.120 120.570 0.025 0.000 2.500 40 I HA -0.222 nan 4.170 nan 0.000 0.252 40 I C 0.659 176.796 176.117 0.033 0.000 1.142 40 I CA 1.709 63.022 61.300 0.022 0.000 1.451 40 I CB 0.648 38.636 38.000 -0.020 0.000 1.093 40 I HN -0.450 7.566 8.210 -0.037 0.172 0.430 41 G N -2.447 106.366 108.800 0.022 0.000 2.746 41 G HA2 -0.251 nan 3.960 nan 0.000 0.685 41 G HA3 -0.251 nan 3.960 nan 0.000 0.685 41 G C -0.713 174.242 174.900 0.092 0.000 1.350 41 G CA -0.647 44.496 45.100 0.071 0.000 0.837 41 G HN -0.327 7.941 8.290 -0.036 0.000 0.564 42 Y N -0.290 119.969 120.300 -0.068 0.000 2.529 42 Y HA -0.092 nan 4.550 nan 0.000 0.290 42 Y C 1.384 177.108 175.900 -0.293 0.000 1.177 42 Y CA 1.438 59.342 58.100 -0.327 0.000 1.305 42 Y CB -0.381 37.490 38.460 -0.981 0.000 1.047 42 Y HN 0.423 8.828 8.280 0.209 0.000 0.522 43 G N 0.706 109.480 108.800 -0.042 0.000 2.529 43 G HA2 -0.357 nan 3.960 nan 0.000 0.219 43 G HA3 -0.357 nan 3.960 nan 0.000 0.219 43 G C -1.119 173.778 174.900 -0.005 0.000 1.177 43 G CA 2.513 47.588 45.100 -0.041 0.000 0.773 43 G HN 0.616 8.852 8.290 -0.000 0.054 0.573 44 P HA -0.235 nan 4.420 nan 0.000 0.214 44 P C 0.869 178.206 177.300 0.061 0.000 1.163 44 P CA 2.863 65.993 63.100 0.050 0.000 0.889 44 P CB -0.536 31.194 31.700 0.050 0.000 0.790 45 V N -3.712 116.242 119.914 0.067 0.000 2.759 45 V HA -0.262 nan 4.120 nan 0.000 0.256 45 V C 1.587 177.684 176.094 0.005 0.000 1.080 45 V CA 2.669 65.003 62.300 0.056 0.000 1.101 45 V CB -0.631 31.253 31.823 0.101 0.000 0.698 45 V HN -0.176 8.064 8.190 0.084 0.000 0.477 46 L N -1.164 120.043 121.223 -0.027 0.000 2.095 46 L HA -0.250 nan 4.340 nan 0.000 0.204 46 L C 1.744 178.649 176.870 0.059 0.000 1.080 46 L CA 3.297 58.118 54.840 -0.033 0.000 0.759 46 L CB -0.472 41.520 42.059 -0.111 0.000 0.914 46 L HN -0.426 7.750 8.230 -0.042 0.028 0.439 47 V N -1.009 118.960 119.914 0.093 0.000 2.548 47 V HA -0.400 nan 4.120 nan 0.000 0.249 47 V C 1.243 177.500 176.094 0.271 0.000 1.055 47 V CA 3.733 66.154 62.300 0.203 0.000 1.065 47 V CB -0.767 31.135 31.823 0.132 0.000 0.681 47 V HN 0.011 8.234 8.190 0.054 0.000 0.462 48 R N 0.398 121.016 120.500 0.198 0.000 2.096 48 R HA -0.315 nan 4.340 nan 0.000 0.235 48 R C 1.825 178.161 176.300 0.060 0.000 1.127 48 R CA 3.363 59.603 56.100 0.233 0.000 0.968 48 R CB -0.117 30.239 30.300 0.094 0.000 0.861 48 R HN -0.291 8.059 8.270 0.135 0.000 0.440 49 L N -0.613 120.587 121.223 -0.038 0.000 2.027 49 L HA -0.277 nan 4.340 nan 0.000 0.206 49 L C 1.128 177.959 176.870 -0.065 0.000 1.074 49 L CA 2.963 57.697 54.840 -0.177 0.000 0.745 49 L CB -0.532 41.408 42.059 -0.199 0.000 0.898 49 L HN -0.037 8.188 8.230 -0.009 0.000 0.433 50 A N -1.282 121.605 122.820 0.111 0.000 1.933 50 A HA -0.282 nan 4.320 nan 0.000 0.218 50 A C 2.025 179.755 177.584 0.244 0.000 1.175 50 A CA 2.909 55.060 52.037 0.190 0.000 0.628 50 A CB -0.770 18.404 19.000 0.290 0.000 0.814 50 A HN -0.062 8.170 8.150 0.138 0.000 0.444 51 W N -1.449 119.997 121.300 0.243 0.000 2.443 51 W HA -0.349 nan 4.660 nan 0.000 0.296 51 W C 1.209 177.883 176.519 0.257 0.000 1.202 51 W CA 2.825 60.338 57.345 0.281 0.000 1.312 51 W CB 0.042 29.717 29.460 0.360 0.000 1.120 51 W HN -0.263 8.222 8.180 0.507 0.000 0.536 52 H N -0.159 118.516 119.070 -0.659 0.000 2.457 52 H HA -0.354 nan 4.556 nan 0.000 0.294 52 H C 2.530 177.611 175.328 -0.413 0.000 1.064 52 H CA 3.300 58.900 56.048 -0.746 0.000 1.330 52 H CB 0.862 30.303 29.762 -0.534 0.000 1.395 52 H HN -0.262 7.942 8.280 -0.126 0.000 0.541 53 I N -4.415 116.059 120.570 -0.161 0.000 2.546 53 I HA -0.238 nan 4.170 nan 0.000 0.255 53 I C 1.306 177.423 176.117 0.000 0.000 1.163 53 I CA 2.708 63.975 61.300 -0.056 0.000 1.457 53 I CB -0.217 37.801 38.000 0.031 0.000 1.092 53 I HN -0.370 7.750 8.210 -0.150 0.000 0.434 54 S N 0.951 116.643 115.700 -0.013 0.000 2.446 54 S HA -0.103 nan 4.470 nan 0.000 0.225 54 S C 2.358 176.973 174.600 0.025 0.000 1.016 54 S CA 3.519 61.733 58.200 0.022 0.000 0.943 54 S CB -0.115 63.126 63.200 0.067 0.000 0.786 54 S HN -0.578 7.724 8.310 -0.013 0.000 0.508 55 G N 0.392 109.106 108.800 -0.144 0.000 2.920 55 G HA2 0.015 nan 3.960 nan 0.000 0.208 55 G HA3 0.015 nan 3.960 nan 0.000 0.208 55 G C -0.661 174.184 174.900 -0.092 0.000 1.159 55 G CA 1.380 46.372 45.100 -0.179 0.000 0.784 55 G HN -0.031 7.986 8.290 -0.293 0.098 0.535 56 T N -2.270 112.250 114.554 -0.055 0.000 3.148 56 T HA -0.029 nan 4.350 nan 0.000 0.253 56 T C -0.004 174.741 174.700 0.076 0.000 1.134 56 T CA -1.019 61.080 62.100 -0.001 0.000 1.051 56 T CB -0.849 68.031 68.868 0.020 0.000 0.959 56 T HN -0.400 7.750 8.240 -0.074 0.046 0.525 57 W N 2.581 123.832 121.300 -0.081 0.000 2.223 57 W HA -0.192 nan 4.660 nan 0.000 0.334 57 W C -1.893 174.556 176.519 -0.117 0.000 1.334 57 W CA 0.783 58.086 57.345 -0.071 0.000 1.246 57 W CB 0.469 29.898 29.460 -0.052 0.000 1.184 57 W HN -0.752 7.486 8.180 0.221 0.074 0.563 58 D N 7.787 127.826 120.400 -0.602 0.000 2.481 58 D HA 0.302 nan 4.640 nan 0.000 0.246 58 D C -0.052 175.413 176.300 -1.391 0.000 1.109 58 D CA -1.777 51.728 54.000 -0.825 0.000 0.845 58 D CB 2.320 42.878 40.800 -0.405 0.000 1.160 58 D HN 0.221 8.328 8.370 -0.439 0.000 0.534 59 K N 5.633 125.024 120.400 -1.681 0.000 2.360 59 K HA -0.270 nan 4.320 nan 0.000 0.201 59 K C 1.063 177.214 176.600 -0.748 0.000 1.046 59 K CA 1.791 57.188 56.287 -1.483 0.000 0.945 59 K CB -0.162 31.687 32.500 -1.084 0.000 0.750 59 K HN 0.075 7.449 8.250 -1.460 0.000 0.464 60 H N -0.553 118.268 119.070 -0.415 0.000 2.372 60 H HA -0.106 nan 4.556 nan 0.000 0.301 60 H C 1.099 176.321 175.328 -0.178 0.000 1.065 60 H CA 1.852 57.759 56.048 -0.234 0.000 1.364 60 H CB 0.530 30.181 29.762 -0.186 0.000 1.406 60 H HN -0.065 7.941 8.280 -0.869 -0.247 0.521 61 D N -5.137 115.203 120.400 -0.102 0.000 2.513 61 D HA 0.002 nan 4.640 nan 0.000 0.222 61 D C -0.034 176.233 176.300 -0.055 0.000 1.210 61 D CA -1.105 52.858 54.000 -0.061 0.000 0.825 61 D CB -0.016 40.763 40.800 -0.035 0.000 1.037 61 D HN -0.593 7.662 8.370 -0.193 0.000 0.506 62 N N -2.183 116.460 118.700 -0.096 0.000 2.713 62 N HA -0.418 nan 4.740 nan 0.000 0.251 62 N C -0.542 175.105 175.510 0.229 0.000 1.117 62 N CA 1.221 54.333 53.050 0.104 0.000 0.770 62 N CB -0.628 37.939 38.487 0.133 0.000 1.137 62 N HN -0.224 8.025 8.380 -0.219 0.000 0.566 63 T N -5.566 109.033 114.554 0.074 0.000 2.849 63 T HA 0.309 nan 4.350 nan 0.000 0.284 63 T C -0.084 174.728 174.700 0.188 0.000 1.004 63 T CA -0.899 61.286 62.100 0.141 0.000 1.021 63 T CB 1.792 70.694 68.868 0.057 0.000 1.013 63 T HN -0.704 7.726 8.240 -0.056 -0.224 0.527 64 G N 3.060 111.970 108.800 0.183 0.000 2.641 64 G HA2 -0.502 nan 3.960 nan 0.000 0.254 64 G HA3 -0.502 nan 3.960 nan 0.000 0.254 64 G C -0.636 174.416 174.900 0.254 0.000 1.315 64 G CA -0.125 45.087 45.100 0.187 0.000 0.907 64 G HN 0.386 8.772 8.290 0.160 0.000 0.572 65 G N -1.346 107.581 108.800 0.213 0.000 2.712 65 G HA2 -0.302 nan 3.960 nan 0.000 0.683 65 G HA3 -0.302 nan 3.960 nan 0.000 0.683 65 G C 0.613 175.552 174.900 0.066 0.000 1.320 65 G CA -0.421 44.745 45.100 0.110 0.000 0.847 65 G HN -0.288 8.140 8.290 0.176 -0.032 0.553 66 S N 0.695 116.413 115.700 0.029 0.000 2.515 66 S HA -0.278 nan 4.470 nan 0.000 0.231 66 S C 1.464 176.124 174.600 0.100 0.000 0.987 66 S CA 2.720 60.970 58.200 0.084 0.000 0.936 66 S CB 0.209 63.452 63.200 0.071 0.000 0.766 66 S HN 0.556 8.844 8.310 -0.036 0.000 0.528 67 Y N 4.217 124.464 120.300 -0.088 0.000 2.114 67 Y HA -0.388 nan 4.550 nan 0.000 0.282 67 Y C 0.458 176.328 175.900 -0.050 0.000 1.165 67 Y CA 3.154 61.182 58.100 -0.120 0.000 1.148 67 Y CB -0.060 38.219 38.460 -0.302 0.000 0.972 67 Y HN 0.012 8.288 8.280 0.095 0.061 0.504 68 G N -6.650 102.216 108.800 0.110 0.000 2.920 68 G HA2 -0.074 nan 3.960 nan 0.000 0.208 68 G HA3 -0.074 nan 3.960 nan 0.000 0.208 68 G C 0.152 175.120 174.900 0.113 0.000 1.159 68 G CA -0.431 44.735 45.100 0.111 0.000 0.784 68 G HN -0.105 8.274 8.290 0.149 0.000 0.535 69 G N 0.146 109.018 108.800 0.121 0.000 2.337 69 G HA2 -0.508 nan 3.960 nan 0.000 0.290 69 G HA3 -0.508 nan 3.960 nan 0.000 0.290 69 G C 0.563 175.644 174.900 0.301 0.000 1.003 69 G CA 1.317 46.543 45.100 0.210 0.000 0.825 69 G HN -0.464 7.807 8.290 0.097 0.077 0.509 70 T N -3.352 111.391 114.554 0.315 0.000 3.098 70 T HA -0.331 nan 4.350 nan 0.000 0.266 70 T C 1.097 175.997 174.700 0.334 0.000 1.145 70 T CA 1.948 64.280 62.100 0.388 0.000 1.092 70 T CB -1.045 68.073 68.868 0.416 0.000 0.908 70 T HN 0.226 8.604 8.240 0.286 0.034 0.526 71 Y N 4.189 124.605 120.300 0.192 0.000 2.315 71 Y HA -0.343 nan 4.550 nan 0.000 0.288 71 Y C 0.509 176.435 175.900 0.044 0.000 1.154 71 Y CA 1.111 59.267 58.100 0.094 0.000 1.229 71 Y CB -0.588 37.828 38.460 -0.074 0.000 0.980 71 Y HN -0.607 7.908 8.280 0.474 0.049 0.540 72 R N -1.721 118.708 120.500 -0.117 0.000 2.159 72 R HA -0.283 nan 4.340 nan 0.000 0.237 72 R C 0.445 176.400 176.300 -0.575 0.000 1.131 72 R CA 1.934 57.806 56.100 -0.381 0.000 0.982 72 R CB -0.123 29.988 30.300 -0.316 0.000 0.868 72 R HN -0.720 7.610 8.270 0.156 0.034 0.453 73 F N -1.492 118.408 119.950 -0.083 0.000 2.399 73 F HA 0.125 nan 4.527 nan 0.000 0.342 73 F C 0.852 176.595 175.800 -0.094 0.000 1.106 73 F CA -0.698 57.252 58.000 -0.083 0.000 1.196 73 F CB 0.381 39.378 39.000 -0.003 0.000 1.163 73 F HN -0.548 7.452 8.300 -0.261 0.144 0.547 74 K N 3.436 123.902 120.400 0.110 0.000 2.059 74 K HA -0.492 nan 4.320 nan 0.000 0.212 74 K C 1.887 178.557 176.600 0.117 0.000 1.050 74 K CA 4.219 60.545 56.287 0.064 0.000 0.927 74 K CB -0.699 31.832 32.500 0.051 0.000 0.714 74 K HN 0.770 9.123 8.250 0.171 0.000 0.447 75 K N -1.150 119.321 120.400 0.118 0.000 1.991 75 K HA -0.403 nan 4.320 nan 0.000 0.212 75 K C 2.054 178.725 176.600 0.119 0.000 1.049 75 K CA 3.672 60.020 56.287 0.102 0.000 0.932 75 K CB -0.325 32.226 32.500 0.084 0.000 0.717 75 K HN 0.042 8.370 8.250 0.129 0.000 0.441 76 E N -2.072 118.220 120.200 0.153 0.000 2.150 76 E HA -0.239 nan 4.350 nan 0.000 0.193 76 E C 2.057 178.766 176.600 0.182 0.000 0.985 76 E CA 2.448 58.955 56.400 0.178 0.000 0.814 76 E CB -0.313 29.528 29.700 0.234 0.000 0.752 76 E HN -0.520 7.947 8.360 0.179 0.000 0.466 77 F N -0.416 119.458 119.950 -0.127 0.000 2.146 77 F HA -0.190 nan 4.527 nan 0.000 0.298 77 F C 0.914 176.664 175.800 -0.083 0.000 1.096 77 F CA 3.271 61.070 58.000 -0.336 0.000 1.275 77 F CB 0.794 39.454 39.000 -0.568 0.000 1.008 77 F HN -0.235 8.154 8.300 0.150 0.000 0.480 78 N N -2.073 116.679 118.700 0.087 0.000 2.461 78 N HA -0.156 nan 4.740 nan 0.000 0.188 78 N C -0.735 174.799 175.510 0.039 0.000 1.134 78 N CA 0.717 53.797 53.050 0.049 0.000 0.878 78 N CB 0.232 38.775 38.487 0.093 0.000 0.972 78 N HN -0.250 8.231 8.380 0.168 0.000 0.456 79 D N 2.060 122.494 120.400 0.056 0.000 2.581 79 D HA -0.026 nan 4.640 nan 0.000 0.238 79 D C -0.275 176.052 176.300 0.046 0.000 1.145 79 D CA -1.381 52.654 54.000 0.058 0.000 0.866 79 D CB 0.327 41.171 40.800 0.074 0.000 1.151 79 D HN -0.265 7.983 8.370 0.075 0.167 0.500 80 P HA -0.273 nan 4.420 nan 0.000 0.218 80 P C 1.290 178.630 177.300 0.067 0.000 1.154 80 P CA 2.525 65.654 63.100 0.049 0.000 0.872 80 P CB 0.162 31.892 31.700 0.050 0.000 0.790 81 S N -3.364 112.384 115.700 0.078 0.000 2.500 81 S HA -0.278 nan 4.470 nan 0.000 0.239 81 S C 0.673 175.389 174.600 0.193 0.000 0.989 81 S CA 2.836 61.108 58.200 0.120 0.000 0.951 81 S CB -0.488 62.750 63.200 0.062 0.000 0.759 81 S HN -0.360 8.141 8.310 0.065 -0.152 0.523 82 N N -0.079 118.691 118.700 0.116 0.000 2.230 82 N HA 0.076 nan 4.740 nan 0.000 0.202 82 N C -1.488 174.009 175.510 -0.020 0.000 1.119 82 N CA -0.784 52.313 53.050 0.079 0.000 0.851 82 N CB 0.543 39.083 38.487 0.088 0.000 0.990 82 N HN -0.054 8.176 8.380 0.079 0.197 0.497 83 A N -0.662 122.159 122.820 0.003 0.000 2.548 83 A HA -0.158 nan 4.320 nan 0.000 0.247 83 A C 0.321 177.888 177.584 -0.027 0.000 1.067 83 A CA 1.830 53.855 52.037 -0.020 0.000 0.757 83 A CB -0.495 18.514 19.000 0.015 0.000 0.996 83 A HN -0.326 7.792 8.150 0.040 0.056 0.504 84 G N 3.480 112.249 108.800 -0.051 0.000 2.258 84 G HA2 -0.436 nan 3.960 nan 0.000 0.233 84 G HA3 -0.436 nan 3.960 nan 0.000 0.233 84 G C 1.269 176.145 174.900 -0.040 0.000 1.006 84 G CA 0.883 45.955 45.100 -0.047 0.000 0.620 84 G HN 0.424 8.885 8.290 -0.064 -0.210 0.511 85 L N 1.664 122.835 121.223 -0.087 0.000 2.362 85 L HA -0.382 nan 4.340 nan 0.000 0.219 85 L C 0.918 177.794 176.870 0.011 0.000 1.134 85 L CA 2.098 56.882 54.840 -0.094 0.000 0.807 85 L CB -0.586 41.331 42.059 -0.237 0.000 0.927 85 L HN -0.217 7.872 8.230 -0.107 0.076 0.447 86 Q N -1.246 118.530 119.800 -0.040 0.000 2.248 86 Q HA -0.447 nan 4.340 nan 0.000 0.208 86 Q C 2.283 178.432 176.000 0.249 0.000 0.984 86 Q CA 3.437 59.289 55.803 0.081 0.000 0.875 86 Q CB -0.985 27.770 28.738 0.029 0.000 0.910 86 Q HN 0.497 8.651 8.270 -0.127 0.040 0.433 87 N N -0.322 118.483 118.700 0.175 0.000 2.188 87 N HA -0.214 nan 4.740 nan 0.000 0.184 87 N C 2.302 177.929 175.510 0.196 0.000 1.018 87 N CA 2.618 55.789 53.050 0.202 0.000 0.858 87 N CB -0.554 38.048 38.487 0.191 0.000 0.989 87 N HN -0.564 7.857 8.380 0.113 0.028 0.426 88 G N -0.343 108.546 108.800 0.149 0.000 2.430 88 G HA2 -0.185 nan 3.960 nan 0.000 0.216 88 G HA3 -0.185 nan 3.960 nan 0.000 0.216 88 G C 0.886 175.912 174.900 0.210 0.000 1.146 88 G CA 1.451 46.606 45.100 0.092 0.000 0.793 88 G HN 0.013 8.265 8.290 0.123 0.112 0.537 89 F N 2.964 123.002 119.950 0.145 0.000 2.051 89 F HA -0.322 nan 4.527 nan 0.000 0.296 89 F C 1.085 176.998 175.800 0.189 0.000 1.122 89 F CA 2.622 60.766 58.000 0.240 0.000 1.201 89 F CB 0.309 39.553 39.000 0.407 0.000 0.978 89 F HN -0.320 8.220 8.300 0.399 0.000 0.472 90 K N -2.667 117.895 120.400 0.270 0.000 2.113 90 K HA -0.460 nan 4.320 nan 0.000 0.208 90 K C 1.966 178.541 176.600 -0.041 0.000 1.047 90 K CA 3.013 59.344 56.287 0.074 0.000 0.928 90 K CB -0.269 32.324 32.500 0.154 0.000 0.716 90 K HN -0.052 8.465 8.250 0.445 0.000 0.446 91 F N -2.298 117.508 119.950 -0.240 0.000 2.134 91 F HA -0.235 nan 4.527 nan 0.000 0.299 91 F C 0.585 176.210 175.800 -0.292 0.000 1.097 91 F CA 2.630 60.378 58.000 -0.421 0.000 1.264 91 F CB 0.546 39.103 39.000 -0.738 0.000 1.001 91 F HN -0.785 7.567 8.300 0.109 0.013 0.479 92 L N -3.198 118.026 121.223 0.002 0.000 2.341 92 L HA -0.222 nan 4.340 nan 0.000 0.214 92 L C 1.457 178.226 176.870 -0.168 0.000 1.115 92 L CA 1.409 56.217 54.840 -0.054 0.000 0.820 92 L CB -0.157 41.968 42.059 0.110 0.000 0.944 92 L HN -0.540 7.662 8.230 0.104 0.090 0.452 93 E N 0.646 120.694 120.200 -0.252 0.000 2.049 93 E HA -0.272 nan 4.350 nan 0.000 0.198 93 E C -1.048 175.447 176.600 -0.175 0.000 1.007 93 E CA 5.615 61.851 56.400 -0.273 0.000 0.809 93 E CB -1.634 27.847 29.700 -0.366 0.000 0.749 93 E HN -0.163 8.039 8.360 -0.264 0.000 0.450 94 P HA -0.190 nan 4.420 nan 0.000 0.217 94 P C 1.440 178.657 177.300 -0.138 0.000 1.148 94 P CA 2.663 65.662 63.100 -0.168 0.000 0.828 94 P CB -0.524 31.055 31.700 -0.203 0.000 0.783 95 I N -2.204 118.281 120.570 -0.140 0.000 2.500 95 I HA -0.423 nan 4.170 nan 0.000 0.252 95 I C 1.622 177.773 176.117 0.056 0.000 1.142 95 I CA 3.249 64.521 61.300 -0.045 0.000 1.451 95 I CB -0.209 37.722 38.000 -0.115 0.000 1.093 95 I HN -0.662 7.305 8.210 -0.197 0.125 0.430 96 H N 1.128 120.122 119.070 -0.127 0.000 2.357 96 H HA -0.299 nan 4.556 nan 0.000 0.301 96 H C 2.475 177.719 175.328 -0.140 0.000 1.082 96 H CA 3.121 59.082 56.048 -0.145 0.000 1.342 96 H CB 0.375 30.035 29.762 -0.171 0.000 1.389 96 H HN -0.343 7.850 8.280 -0.005 0.085 0.511 97 K N -1.591 118.770 120.400 -0.065 0.000 2.152 97 K HA -0.241 nan 4.320 nan 0.000 0.206 97 K C 1.225 177.729 176.600 -0.160 0.000 1.048 97 K CA 2.041 58.249 56.287 -0.132 0.000 0.933 97 K CB -0.464 31.960 32.500 -0.127 0.000 0.721 97 K HN -0.388 7.831 8.250 -0.052 0.000 0.447 98 E N -1.782 118.308 120.200 -0.184 0.000 2.208 98 E HA -0.182 nan 4.350 nan 0.000 0.193 98 E C -0.113 176.108 176.600 -0.631 0.000 0.988 98 E CA 2.031 58.193 56.400 -0.396 0.000 0.828 98 E CB 0.826 30.276 29.700 -0.417 0.000 0.763 98 E HN -0.630 7.565 8.360 -0.119 0.093 0.478 99 F N -3.109 116.729 119.950 -0.186 0.000 2.531 99 F HA 0.459 nan 4.527 nan 0.000 0.333 99 F C -2.531 172.975 175.800 -0.490 0.000 1.292 99 F CA -2.923 54.853 58.000 -0.374 0.000 1.184 99 F CB 0.037 38.677 39.000 -0.601 0.000 1.426 99 F HN -0.681 7.492 8.300 0.005 0.131 0.559 100 P HA -0.122 nan 4.420 nan 0.000 0.226 100 P C -0.301 176.963 177.300 -0.060 0.000 1.153 100 P CA 1.487 64.490 63.100 -0.163 0.000 0.777 100 P CB -0.342 31.296 31.700 -0.104 0.000 0.794 101 W N -5.575 115.757 121.300 0.053 0.000 2.467 101 W HA -0.102 nan 4.660 nan 0.000 0.275 101 W C -0.577 176.015 176.519 0.121 0.000 1.239 101 W CA -1.190 56.192 57.345 0.061 0.000 1.266 101 W CB -0.470 29.013 29.460 0.039 0.000 1.112 101 W HN -0.617 7.553 8.180 0.065 0.049 0.576 102 I N 2.413 122.800 120.570 -0.305 0.000 2.648 102 I HA -0.065 nan 4.170 nan 0.000 0.284 102 I C -0.214 175.963 176.117 0.100 0.000 1.153 102 I CA -0.142 61.067 61.300 -0.151 0.000 1.426 102 I CB 1.263 38.920 38.000 -0.571 0.000 1.381 102 I HN -0.682 7.049 8.210 -0.797 0.000 0.571 103 S N 7.505 123.275 115.700 0.117 0.000 2.584 103 S HA -0.008 nan 4.470 nan 0.000 0.270 103 S C 1.422 175.927 174.600 -0.159 0.000 1.346 103 S CA 0.318 58.535 58.200 0.029 0.000 1.018 103 S CB 0.714 63.911 63.200 -0.004 0.000 0.899 103 S HN 0.457 9.264 8.310 0.204 -0.374 0.542 104 S N 4.985 120.553 115.700 -0.220 0.000 2.353 104 S HA -0.376 nan 4.470 nan 0.000 0.222 104 S C 2.026 176.140 174.600 -0.809 0.000 1.035 104 S CA 4.543 62.349 58.200 -0.656 0.000 1.025 104 S CB -0.388 62.533 63.200 -0.465 0.000 0.902 104 S HN 0.328 8.954 8.310 -0.077 -0.362 0.440 105 G N 0.305 108.916 108.800 -0.314 0.000 2.476 105 G HA2 -0.377 nan 3.960 nan 0.000 0.218 105 G HA3 -0.377 nan 3.960 nan 0.000 0.218 105 G C 0.828 175.725 174.900 -0.005 0.000 1.164 105 G CA 2.174 47.226 45.100 -0.079 0.000 0.768 105 G HN -0.383 7.776 8.290 -0.219 0.000 0.560 106 D N 2.231 122.641 120.400 0.017 0.000 2.144 106 D HA -0.189 nan 4.640 nan 0.000 0.199 106 D C 2.235 178.619 176.300 0.140 0.000 0.984 106 D CA 3.039 57.195 54.000 0.260 0.000 0.834 106 D CB -0.251 40.765 40.800 0.360 0.000 0.955 106 D HN -0.719 7.626 8.370 -0.042 0.000 0.465 107 L N 0.343 121.464 121.223 -0.170 0.000 2.005 107 L HA -0.284 nan 4.340 nan 0.000 0.207 107 L C 1.500 178.331 176.870 -0.065 0.000 1.072 107 L CA 3.370 58.046 54.840 -0.273 0.000 0.744 107 L CB -0.245 41.451 42.059 -0.605 0.000 0.895 107 L HN -0.214 7.844 8.230 -0.286 0.000 0.433 108 F N -2.456 117.491 119.950 -0.005 0.000 2.126 108 F HA -0.407 nan 4.527 nan 0.000 0.299 108 F C 2.391 178.221 175.800 0.050 0.000 1.096 108 F CA 1.861 59.885 58.000 0.040 0.000 1.255 108 F CB -1.450 37.596 39.000 0.078 0.000 0.997 108 F HN 0.459 8.431 8.300 -0.547 0.000 0.479 109 S N -0.752 115.118 115.700 0.283 0.000 2.387 109 S HA -0.263 nan 4.470 nan 0.000 0.226 109 S C 2.234 176.930 174.600 0.160 0.000 1.026 109 S CA 3.552 61.904 58.200 0.254 0.000 0.972 109 S CB 0.312 63.717 63.200 0.342 0.000 0.814 109 S HN -0.046 8.426 8.310 0.270 0.000 0.477 110 L N 2.278 123.486 121.223 -0.026 0.000 2.240 110 L HA -0.013 nan 4.340 nan 0.000 0.211 110 L C 1.768 178.503 176.870 -0.225 0.000 1.106 110 L CA 1.617 56.205 54.840 -0.421 0.000 0.793 110 L CB -0.472 41.087 42.059 -0.833 0.000 0.927 110 L HN -0.145 8.110 8.230 0.041 0.000 0.446 111 G N -0.491 108.254 108.800 -0.091 0.000 2.513 111 G HA2 -0.502 nan 3.960 nan 0.000 0.219 111 G HA3 -0.502 nan 3.960 nan 0.000 0.219 111 G C 0.773 175.664 174.900 -0.015 0.000 1.160 111 G CA 2.836 47.910 45.100 -0.043 0.000 0.767 111 G HN 0.496 8.761 8.290 -0.043 0.000 0.571 112 G N 0.722 109.577 108.800 0.092 0.000 2.459 112 G HA2 -0.352 nan 3.960 nan 0.000 0.217 112 G HA3 -0.352 nan 3.960 nan 0.000 0.217 112 G C 1.119 176.163 174.900 0.239 0.000 1.183 112 G CA 1.913 47.150 45.100 0.227 0.000 0.776 112 G HN -0.688 7.669 8.290 0.112 0.000 0.552 113 V N 2.559 122.595 119.914 0.202 0.000 2.332 113 V HA -0.488 nan 4.120 nan 0.000 0.248 113 V C 2.296 178.428 176.094 0.064 0.000 1.055 113 V CA 4.253 66.671 62.300 0.198 0.000 1.038 113 V CB -0.745 31.176 31.823 0.164 0.000 0.651 113 V HN -0.441 7.835 8.190 0.144 0.000 0.450 114 T N 0.865 115.339 114.554 -0.134 0.000 2.674 114 T HA -0.339 nan 4.350 nan 0.000 0.265 114 T C 1.394 175.944 174.700 -0.249 0.000 1.039 114 T CA 4.928 66.761 62.100 -0.445 0.000 1.150 114 T CB -0.658 67.799 68.868 -0.686 0.000 0.864 114 T HN 0.086 8.237 8.240 -0.148 0.000 0.427 115 A N 0.918 123.650 122.820 -0.147 0.000 1.892 115 A HA -0.287 nan 4.320 nan 0.000 0.218 115 A C 1.735 179.260 177.584 -0.098 0.000 1.188 115 A CA 3.318 55.296 52.037 -0.098 0.000 0.631 115 A CB -0.889 18.076 19.000 -0.059 0.000 0.822 115 A HN -0.025 8.049 8.150 -0.127 0.000 0.447 116 V N -1.140 118.697 119.914 -0.127 0.000 2.295 116 V HA -0.525 nan 4.120 nan 0.000 0.246 116 V C 2.422 178.355 176.094 -0.268 0.000 1.049 116 V CA 4.694 66.809 62.300 -0.309 0.000 1.024 116 V CB -0.905 30.651 31.823 -0.445 0.000 0.648 116 V HN -0.169 7.981 8.190 -0.066 0.000 0.447 117 Q N -2.121 117.609 119.800 -0.118 0.000 2.172 117 Q HA -0.287 nan 4.340 nan 0.000 0.200 117 Q C 3.249 179.254 176.000 0.009 0.000 0.964 117 Q CA 3.056 58.839 55.803 -0.033 0.000 0.855 117 Q CB -0.221 28.607 28.738 0.150 0.000 0.918 117 Q HN -0.153 8.081 8.270 -0.061 0.000 0.444 118 E N 0.112 120.308 120.200 -0.007 0.000 2.208 118 E HA -0.180 nan 4.350 nan 0.000 0.193 118 E C 1.274 177.882 176.600 0.013 0.000 0.988 118 E CA 1.723 58.130 56.400 0.011 0.000 0.828 118 E CB -0.200 29.480 29.700 -0.032 0.000 0.763 118 E HN -0.013 8.317 8.360 -0.049 0.000 0.478 119 M N -1.300 118.295 119.600 -0.008 0.000 2.686 119 M HA 0.013 nan 4.480 nan 0.000 0.216 119 M C -1.356 174.976 176.300 0.054 0.000 1.221 119 M CA 0.421 55.740 55.300 0.031 0.000 0.992 119 M CB -0.499 32.130 32.600 0.048 0.000 1.739 119 M HN -0.342 7.921 8.290 -0.044 0.000 0.461 120 Q N -5.582 114.238 119.800 0.033 0.000 2.481 120 Q HA -0.427 nan 4.340 nan 0.000 0.258 120 Q C -0.071 175.932 176.000 0.005 0.000 0.961 120 Q CA 0.868 56.705 55.803 0.057 0.000 1.121 120 Q CB -3.147 25.662 28.738 0.120 0.000 1.503 120 Q HN -0.136 8.023 8.270 0.023 0.125 0.544 121 G N 1.213 109.887 108.800 -0.211 0.000 2.553 121 G HA2 0.150 nan 3.960 nan 0.000 0.278 121 G HA3 0.150 nan 3.960 nan 0.000 0.278 121 G C -2.049 172.474 174.900 -0.628 0.000 1.349 121 G CA -1.164 43.534 45.100 -0.670 0.000 1.037 121 G HN -0.207 7.926 8.290 -0.195 0.040 0.508 122 P HA -0.007 nan 4.420 nan 0.000 0.274 122 P C -1.108 176.064 177.300 -0.213 0.000 1.246 122 P CA -0.684 62.162 63.100 -0.422 0.000 0.795 122 P CB 0.855 32.305 31.700 -0.418 0.000 1.006 123 K N -0.733 119.624 120.400 -0.072 0.000 2.436 123 K HA -0.064 nan 4.320 nan 0.000 0.282 123 K C -0.223 176.385 176.600 0.012 0.000 1.044 123 K CA -0.332 55.952 56.287 -0.006 0.000 1.028 123 K CB -0.442 32.064 32.500 0.009 0.000 0.919 123 K HN 0.189 8.413 8.250 -0.042 0.000 0.474 124 I N 6.471 127.084 120.570 0.070 0.000 2.297 124 I HA 0.127 nan 4.170 nan 0.000 0.291 124 I C -1.602 174.580 176.117 0.108 0.000 1.033 124 I CA -4.465 56.902 61.300 0.112 0.000 1.253 124 I CB -1.567 36.571 38.000 0.230 0.000 1.396 124 I HN -0.364 8.121 8.210 0.101 -0.214 0.476 125 P HA -0.112 nan 4.420 nan 0.000 0.261 125 P C -2.155 175.182 177.300 0.061 0.000 1.183 125 P CA 0.279 63.372 63.100 -0.011 0.000 0.761 125 P CB 0.044 31.689 31.700 -0.092 0.000 0.785 126 W N 7.027 128.248 121.300 -0.132 0.000 2.666 126 W HA 0.238 nan 4.660 nan 0.000 0.334 126 W C -2.553 173.823 176.519 -0.238 0.000 1.051 126 W CA -1.567 55.722 57.345 -0.093 0.000 1.224 126 W CB 3.638 33.190 29.460 0.152 0.000 1.405 126 W HN 0.534 8.795 8.180 0.135 0.000 0.513 127 R N 4.233 124.085 120.500 -1.079 0.000 2.445 127 R HA 0.529 nan 4.340 nan 0.000 0.308 127 R C -1.186 174.186 176.300 -1.547 0.000 0.961 127 R CA -1.574 53.824 56.100 -1.170 0.000 0.862 127 R CB 3.190 32.824 30.300 -1.110 0.000 1.144 127 R HN 0.221 7.746 8.270 -1.241 0.000 0.447 128 C N -1.334 117.236 119.300 -1.217 0.000 2.470 128 C HA 0.467 nan 4.460 nan 0.000 0.350 128 C C 0.656 175.510 174.990 -0.226 0.000 1.341 128 C CA -1.911 56.617 59.018 -0.817 0.000 2.440 128 C CB 0.540 27.990 27.740 -0.483 0.000 2.295 128 C HN 0.631 8.249 8.230 -1.020 0.000 0.645 129 G N -0.577 108.201 108.800 -0.037 0.000 2.425 129 G HA2 -0.199 nan 3.960 nan 0.000 0.177 129 G HA3 -0.199 nan 3.960 nan 0.000 0.177 129 G C -1.168 173.714 174.900 -0.029 0.000 0.999 129 G CA -0.192 44.933 45.100 0.042 0.000 0.723 129 G HN 0.142 8.808 8.290 0.013 -0.368 0.491 130 R N 0.717 121.149 120.500 -0.113 0.000 2.643 130 R HA 0.071 nan 4.340 nan 0.000 0.270 130 R C -0.973 175.019 176.300 -0.513 0.000 1.061 130 R CA 0.763 56.605 56.100 -0.431 0.000 1.107 130 R CB 0.899 31.040 30.300 -0.266 0.000 0.999 130 R HN -0.311 8.197 8.270 -0.067 -0.278 0.460 131 V N 3.140 122.465 119.914 -0.982 0.000 2.487 131 V HA 0.102 nan 4.120 nan 0.000 0.298 131 V C -0.850 175.039 176.094 -0.342 0.000 1.028 131 V CA -1.460 60.566 62.300 -0.457 0.000 0.860 131 V CB 2.183 33.867 31.823 -0.232 0.000 0.991 131 V HN -0.029 6.877 8.190 -2.140 0.000 0.427 132 D N 6.498 126.825 120.400 -0.122 0.000 2.488 132 D HA -0.021 nan 4.640 nan 0.000 0.238 132 D C -0.355 175.988 176.300 0.073 0.000 1.138 132 D CA 1.224 55.215 54.000 -0.016 0.000 0.873 132 D CB 0.531 41.344 40.800 0.022 0.000 1.183 132 D HN 0.111 8.432 8.370 -0.081 0.000 0.458 133 T N -0.270 114.379 114.554 0.160 0.000 2.930 133 T HA 0.530 nan 4.350 nan 0.000 0.290 133 T C -2.046 172.808 174.700 0.257 0.000 1.052 133 T CA -3.345 58.877 62.100 0.204 0.000 1.017 133 T CB 0.613 69.622 68.868 0.235 0.000 1.137 133 T HN -0.210 8.138 8.240 0.180 0.000 0.511 134 P HA 0.150 nan 4.420 nan 0.000 0.271 134 P C 0.809 177.964 177.300 -0.241 0.000 1.233 134 P CA -0.953 62.184 63.100 0.063 0.000 0.789 134 P CB 0.686 32.394 31.700 0.013 0.000 0.951 135 E N 0.839 120.589 120.200 -0.749 0.000 2.209 135 E HA -0.352 nan 4.350 nan 0.000 0.196 135 E C 0.616 176.861 176.600 -0.591 0.000 0.993 135 E CA 3.069 58.598 56.400 -1.452 0.000 0.819 135 E CB -0.117 28.895 29.700 -1.147 0.000 0.745 135 E HN 0.448 8.533 8.360 -0.460 0.000 0.477 136 D N -4.427 115.798 120.400 -0.292 0.000 2.349 136 D HA -0.105 nan 4.640 nan 0.000 0.224 136 D C 0.749 177.009 176.300 -0.067 0.000 1.029 136 D CA 0.538 54.453 54.000 -0.143 0.000 0.879 136 D CB -0.546 40.201 40.800 -0.088 0.000 0.906 136 D HN -0.046 8.144 8.370 -0.258 0.026 0.528 137 T N -4.733 109.796 114.554 -0.042 0.000 3.129 137 T HA 0.080 nan 4.350 nan 0.000 0.251 137 T C 0.370 175.113 174.700 0.073 0.000 1.117 137 T CA 0.346 62.475 62.100 0.048 0.000 1.034 137 T CB -0.045 68.892 68.868 0.116 0.000 0.968 137 T HN -0.276 7.752 8.240 -0.087 0.160 0.526 138 T N 7.439 122.015 114.554 0.036 0.000 2.793 138 T HA 0.153 nan 4.350 nan 0.000 0.289 138 T C -1.815 172.935 174.700 0.084 0.000 0.956 138 T CA -0.280 61.881 62.100 0.102 0.000 1.177 138 T CB -0.408 68.502 68.868 0.070 0.000 0.897 138 T HN -0.702 7.424 8.240 -0.059 0.079 0.533 139 P HA 0.117 nan 4.420 nan 0.000 0.268 139 P C -1.533 175.804 177.300 0.062 0.000 1.205 139 P CA -0.488 62.656 63.100 0.074 0.000 0.771 139 P CB 0.564 32.310 31.700 0.077 0.000 0.858 140 D N 1.817 122.244 120.400 0.045 0.000 2.378 140 D HA -0.145 nan 4.640 nan 0.000 0.238 140 D C 0.088 176.416 176.300 0.047 0.000 1.180 140 D CA 0.756 54.781 54.000 0.042 0.000 0.895 140 D CB 0.710 41.529 40.800 0.032 0.000 1.192 140 D HN 0.063 8.456 8.370 0.038 0.000 0.438 141 N N -1.084 117.645 118.700 0.048 0.000 2.415 141 N HA -0.158 nan 4.740 nan 0.000 0.248 141 N C 1.001 176.540 175.510 0.048 0.000 1.271 141 N CA 0.716 53.795 53.050 0.049 0.000 0.913 141 N CB -0.001 38.517 38.487 0.050 0.000 1.129 141 N HN 0.064 8.472 8.380 0.047 0.000 0.444 142 G N 0.428 109.258 108.800 0.051 0.000 2.131 142 G HA2 -0.209 nan 3.960 nan 0.000 0.201 142 G HA3 -0.209 nan 3.960 nan 0.000 0.201 142 G C -0.150 174.800 174.900 0.083 0.000 1.000 142 G CA 0.177 45.317 45.100 0.066 0.000 0.680 142 G HN 0.498 8.815 8.290 0.045 0.000 0.514 143 R N -1.871 118.671 120.500 0.071 0.000 2.397 143 R HA 0.099 nan 4.340 nan 0.000 0.241 143 R C -0.428 175.990 176.300 0.196 0.000 0.914 143 R CA -0.350 55.807 56.100 0.095 0.000 1.071 143 R CB 0.733 31.050 30.300 0.028 0.000 1.116 143 R HN 0.197 8.495 8.270 0.046 0.000 0.524 144 L N -0.122 121.165 121.223 0.106 0.000 2.343 144 L HA 0.291 nan 4.340 nan 0.000 0.275 144 L C -1.919 174.948 176.870 -0.006 0.000 1.056 144 L CA -2.929 51.934 54.840 0.038 0.000 0.804 144 L CB 0.501 42.414 42.059 -0.243 0.000 1.203 144 L HN -0.443 7.766 8.230 0.055 0.054 0.440 145 P HA 0.079 nan 4.420 nan 0.000 0.279 145 P C -1.502 175.776 177.300 -0.037 0.000 1.239 145 P CA -0.728 62.117 63.100 -0.425 0.000 0.789 145 P CB 0.509 31.517 31.700 -1.155 0.000 0.933 146 D N 4.870 125.306 120.400 0.060 0.000 2.372 146 D HA 0.014 nan 4.640 nan 0.000 0.243 146 D C 0.004 176.257 176.300 -0.077 0.000 1.121 146 D CA 0.314 54.292 54.000 -0.037 0.000 0.898 146 D CB 0.606 41.316 40.800 -0.149 0.000 1.202 146 D HN -0.085 8.425 8.370 0.233 0.000 0.428 147 A N 0.274 123.076 122.820 -0.031 0.000 2.030 147 A HA -0.002 nan 4.320 nan 0.000 0.215 147 A C -0.287 177.268 177.584 -0.049 0.000 1.164 147 A CA 1.514 53.504 52.037 -0.077 0.000 0.697 147 A CB 0.486 19.326 19.000 -0.268 0.000 0.827 147 A HN 0.136 8.301 8.150 0.026 0.000 0.457 148 D N -3.713 116.692 120.400 0.009 0.000 3.008 148 D HA -0.025 nan 4.640 nan 0.000 0.242 148 D C -1.022 175.258 176.300 -0.033 0.000 1.222 148 D CA -0.178 53.855 54.000 0.056 0.000 0.883 148 D CB -1.985 38.875 40.800 0.099 0.000 1.110 148 D HN 0.114 8.488 8.370 0.006 0.000 0.455 149 K N -1.348 119.016 120.400 -0.059 0.000 2.367 149 K HA 0.244 nan 4.320 nan 0.000 0.272 149 K C -2.193 174.432 176.600 0.041 0.000 1.046 149 K CA -1.685 54.538 56.287 -0.107 0.000 0.895 149 K CB 3.008 35.206 32.500 -0.504 0.000 1.512 149 K HN -0.593 7.597 8.250 -0.013 0.053 0.433 150 D N -4.266 116.196 120.400 0.103 0.000 2.588 150 D HA 0.103 nan 4.640 nan 0.000 0.268 150 D C 0.338 176.771 176.300 0.222 0.000 1.176 150 D CA -1.161 52.933 54.000 0.157 0.000 1.080 150 D CB 1.981 42.865 40.800 0.141 0.000 1.186 150 D HN -0.115 8.309 8.370 0.091 0.000 0.619 151 A N -1.622 121.323 122.820 0.208 0.000 2.119 151 A HA -0.064 nan 4.320 nan 0.000 0.217 151 A C 1.588 179.329 177.584 0.262 0.000 1.153 151 A CA 2.425 54.636 52.037 0.291 0.000 0.692 151 A CB -0.051 19.094 19.000 0.241 0.000 0.799 151 A HN 0.490 8.735 8.150 0.160 0.000 0.458 152 G N -2.355 106.566 108.800 0.201 0.000 2.394 152 G HA2 -0.225 nan 3.960 nan 0.000 0.215 152 G HA3 -0.225 nan 3.960 nan 0.000 0.215 152 G C 0.263 175.305 174.900 0.236 0.000 1.165 152 G CA 1.509 46.710 45.100 0.168 0.000 0.784 152 G HN -0.492 8.088 8.290 0.186 -0.178 0.535 153 Y N 2.984 123.378 120.300 0.156 0.000 2.097 153 Y HA -0.455 nan 4.550 nan 0.000 0.282 153 Y C 1.579 177.636 175.900 0.262 0.000 1.152 153 Y CA 3.782 61.991 58.100 0.182 0.000 1.136 153 Y CB 0.156 38.705 38.460 0.148 0.000 0.975 153 Y HN -0.799 7.878 8.280 0.370 -0.175 0.498 154 V N -0.952 119.258 119.914 0.493 0.000 2.282 154 V HA -0.592 nan 4.120 nan 0.000 0.249 154 V C 2.020 178.427 176.094 0.521 0.000 1.057 154 V CA 4.637 67.236 62.300 0.498 0.000 1.032 154 V CB -1.083 31.003 31.823 0.439 0.000 0.645 154 V HN -0.291 8.217 8.190 0.531 0.000 0.447 155 R N -2.118 118.637 120.500 0.424 0.000 2.075 155 R HA -0.363 nan 4.340 nan 0.000 0.232 155 R C 2.189 178.632 176.300 0.238 0.000 1.126 155 R CA 3.636 59.944 56.100 0.346 0.000 0.963 155 R CB -0.109 30.304 30.300 0.187 0.000 0.858 155 R HN -0.360 8.147 8.270 0.396 0.000 0.435 156 T N 1.626 116.275 114.554 0.158 0.000 2.821 156 T HA -0.230 nan 4.350 nan 0.000 0.267 156 T C 1.865 176.577 174.700 0.020 0.000 1.046 156 T CA 4.905 67.047 62.100 0.068 0.000 1.139 156 T CB -0.543 68.346 68.868 0.034 0.000 0.871 156 T HN -0.415 7.924 8.240 0.166 0.000 0.454 157 F N 3.007 122.871 119.950 -0.144 0.000 2.060 157 F HA -0.383 nan 4.527 nan 0.000 0.295 157 F C 1.282 176.995 175.800 -0.145 0.000 1.120 157 F CA 3.495 61.349 58.000 -0.243 0.000 1.205 157 F CB 0.419 39.190 39.000 -0.382 0.000 0.986 157 F HN 0.116 8.480 8.300 0.107 0.000 0.470 158 F N -1.827 118.230 119.950 0.178 0.000 2.546 158 F HA -0.323 nan 4.527 nan 0.000 0.298 158 F C 1.529 177.343 175.800 0.024 0.000 1.120 158 F CA 3.359 61.433 58.000 0.122 0.000 1.456 158 F CB -0.387 38.748 39.000 0.225 0.000 1.088 158 F HN 0.100 8.751 8.300 0.584 0.000 0.572 159 Q N 0.421 120.285 119.800 0.106 0.000 2.172 159 Q HA -0.304 nan 4.340 nan 0.000 0.200 159 Q C 1.918 177.870 176.000 -0.081 0.000 0.964 159 Q CA 2.886 58.715 55.803 0.043 0.000 0.855 159 Q CB -0.526 28.239 28.738 0.045 0.000 0.918 159 Q HN -0.329 7.969 8.270 0.123 0.045 0.444 160 R N -1.144 119.223 120.500 -0.222 0.000 2.249 160 R HA -0.203 nan 4.340 nan 0.000 0.230 160 R C 0.627 176.728 176.300 -0.333 0.000 1.121 160 R CA 2.848 58.728 56.100 -0.367 0.000 0.997 160 R CB 0.038 30.048 30.300 -0.483 0.000 0.867 160 R HN -0.409 7.613 8.270 -0.257 0.093 0.465 161 L N -2.957 118.212 121.223 -0.091 0.000 3.014 161 L HA 0.151 nan 4.340 nan 0.000 0.263 161 L C -0.892 176.188 176.870 0.349 0.000 1.207 161 L CA -1.492 53.506 54.840 0.263 0.000 1.017 161 L CB -0.415 41.786 42.059 0.238 0.000 1.360 161 L HN -0.862 7.129 8.230 -0.096 0.181 0.560 162 N N -0.368 118.454 118.700 0.203 0.000 2.953 162 N HA -0.432 nan 4.740 nan 0.000 0.293 162 N C -0.974 174.649 175.510 0.188 0.000 1.029 162 N CA 1.196 54.351 53.050 0.176 0.000 0.860 162 N CB -1.270 37.304 38.487 0.145 0.000 0.940 162 N HN -0.397 7.946 8.380 0.069 0.079 0.610 163 M N 0.056 119.792 119.600 0.227 0.000 2.129 163 M HA 0.181 nan 4.480 nan 0.000 0.348 163 M C -0.436 175.972 176.300 0.181 0.000 1.116 163 M CA -1.798 53.635 55.300 0.220 0.000 1.022 163 M CB -0.097 32.708 32.600 0.343 0.000 1.599 163 M HN 0.160 8.581 8.290 0.251 0.020 0.449 164 N N 4.882 123.660 118.700 0.130 0.000 2.452 164 N HA 0.082 nan 4.740 nan 0.000 0.296 164 N C -0.042 175.548 175.510 0.134 0.000 1.304 164 N CA -0.809 52.313 53.050 0.121 0.000 0.956 164 N CB 0.538 39.078 38.487 0.089 0.000 1.106 164 N HN 0.398 9.156 8.380 0.113 -0.310 0.555 165 D N -0.378 120.109 120.400 0.145 0.000 2.103 165 D HA -0.204 nan 4.640 nan 0.000 0.199 165 D C 2.400 178.803 176.300 0.172 0.000 0.978 165 D CA 4.046 58.188 54.000 0.237 0.000 0.829 165 D CB -0.246 40.674 40.800 0.199 0.000 0.981 165 D HN 0.290 8.728 8.370 0.112 0.000 0.464 166 R N 0.134 120.706 120.500 0.121 0.000 2.083 166 R HA -0.367 nan 4.340 nan 0.000 0.237 166 R C 1.883 178.272 176.300 0.147 0.000 1.137 166 R CA 3.219 59.394 56.100 0.125 0.000 0.951 166 R CB -0.212 30.152 30.300 0.108 0.000 0.851 166 R HN -0.015 8.319 8.270 0.107 0.000 0.434 167 E N -0.561 119.696 120.200 0.096 0.000 2.085 167 E HA -0.380 nan 4.350 nan 0.000 0.194 167 E C 2.665 179.238 176.600 -0.046 0.000 0.994 167 E CA 3.211 59.642 56.400 0.052 0.000 0.801 167 E CB -0.218 29.513 29.700 0.052 0.000 0.743 167 E HN -0.563 8.104 8.360 0.093 -0.251 0.453 168 V N 0.145 119.979 119.914 -0.133 0.000 2.427 168 V HA -0.282 nan 4.120 nan 0.000 0.248 168 V C 2.179 178.080 176.094 -0.321 0.000 1.051 168 V CA 4.243 66.278 62.300 -0.442 0.000 1.048 168 V CB -0.868 30.669 31.823 -0.476 0.000 0.666 168 V HN -0.117 8.049 8.190 -0.039 0.000 0.456 169 V N -0.575 119.276 119.914 -0.106 0.000 2.323 169 V HA -0.374 nan 4.120 nan 0.000 0.244 169 V C 1.912 178.181 176.094 0.291 0.000 1.041 169 V CA 4.266 66.588 62.300 0.037 0.000 1.025 169 V CB -1.188 30.686 31.823 0.084 0.000 0.656 169 V HN 0.002 8.092 8.190 -0.034 0.080 0.451 170 A N 0.277 123.328 122.820 0.384 0.000 1.883 170 A HA -0.267 nan 4.320 nan 0.000 0.217 170 A C 2.223 180.080 177.584 0.455 0.000 1.186 170 A CA 3.364 55.678 52.037 0.462 0.000 0.624 170 A CB -0.701 18.489 19.000 0.317 0.000 0.822 170 A HN 0.292 8.645 8.150 0.339 0.000 0.444 171 L N -2.274 119.033 121.223 0.139 0.000 2.127 171 L HA -0.278 nan 4.340 nan 0.000 0.211 171 L C 2.455 179.271 176.870 -0.090 0.000 1.089 171 L CA 2.784 57.642 54.840 0.030 0.000 0.757 171 L CB -0.463 41.486 42.059 -0.182 0.000 0.899 171 L HN 0.173 8.425 8.230 0.037 0.000 0.434 172 M N -0.944 118.511 119.600 -0.241 0.000 2.506 172 M HA -0.061 nan 4.480 nan 0.000 0.260 172 M C 1.833 177.602 176.300 -0.885 0.000 1.104 172 M CA 0.845 55.808 55.300 -0.562 0.000 1.112 172 M CB -0.543 31.799 32.600 -0.430 0.000 1.401 172 M HN -0.406 7.664 8.290 -0.141 0.135 0.473 173 G N -1.514 107.002 108.800 -0.473 0.000 2.501 173 G HA2 -0.308 nan 3.960 nan 0.000 0.220 173 G HA3 -0.308 nan 3.960 nan 0.000 0.220 173 G C 0.252 174.759 174.900 -0.655 0.000 1.114 173 G CA 1.827 46.480 45.100 -0.745 0.000 0.757 173 G HN -0.053 8.110 8.290 0.003 0.129 0.559 174 A N 1.383 123.961 122.820 -0.403 0.000 2.172 174 A HA -0.195 nan 4.320 nan 0.000 0.216 174 A C 1.459 178.874 177.584 -0.282 0.000 1.154 174 A CA 1.797 53.654 52.037 -0.300 0.000 0.701 174 A CB -0.666 18.303 19.000 -0.052 0.000 0.789 174 A HN -0.602 7.382 8.150 -0.213 0.038 0.465 175 H N -1.720 116.957 119.070 -0.654 0.000 2.556 175 H HA -0.188 nan 4.556 nan 0.000 0.268 175 H C 0.034 175.164 175.328 -0.329 0.000 0.996 175 H CA 0.282 56.032 56.048 -0.497 0.000 1.157 175 H CB -0.148 29.264 29.762 -0.582 0.000 1.355 175 H HN 0.059 7.656 8.280 -0.844 0.177 0.597 176 A N -2.268 120.384 122.820 -0.280 0.000 2.019 176 A HA -0.170 nan 4.320 nan 0.000 0.219 176 A C 0.130 177.620 177.584 -0.156 0.000 1.164 176 A CA 1.337 53.268 52.037 -0.177 0.000 0.644 176 A CB 0.280 19.130 19.000 -0.251 0.000 0.805 176 A HN -0.693 7.117 8.150 -0.502 0.040 0.449 177 L N -2.812 118.323 121.223 -0.147 0.000 2.371 177 L HA -0.187 nan 4.340 nan 0.000 0.272 177 L C 1.046 177.881 176.870 -0.059 0.000 1.124 177 L CA 0.342 55.135 54.840 -0.079 0.000 0.816 177 L CB 0.350 42.390 42.059 -0.031 0.000 1.129 177 L HN -0.663 7.302 8.230 -0.175 0.160 0.448 178 G N 3.280 112.056 108.800 -0.041 0.000 2.539 178 G HA2 -0.382 nan 3.960 nan 0.000 0.256 178 G HA3 -0.382 nan 3.960 nan 0.000 0.256 178 G C -2.526 172.315 174.900 -0.099 0.000 1.233 178 G CA 0.524 45.600 45.100 -0.040 0.000 0.936 178 G HN 0.738 8.899 8.290 -0.032 0.110 0.571 179 K N -2.206 118.097 120.400 -0.162 0.000 2.642 179 K HA 0.413 nan 4.320 nan 0.000 0.290 179 K C -2.036 174.333 176.600 -0.384 0.000 1.006 179 K CA -1.447 54.684 56.287 -0.260 0.000 0.869 179 K CB 2.809 35.133 32.500 -0.294 0.000 1.499 179 K HN -0.272 7.907 8.250 -0.118 0.000 0.403 180 T N -2.786 111.589 114.554 -0.297 0.000 2.904 180 T HA 0.387 nan 4.350 nan 0.000 0.290 180 T C -0.145 174.356 174.700 -0.331 0.000 1.018 180 T CA -1.167 60.806 62.100 -0.212 0.000 1.075 180 T CB 0.966 69.804 68.868 -0.049 0.000 0.986 180 T HN 0.221 8.334 8.240 -0.212 0.000 0.523 181 H N 1.173 120.265 119.070 0.037 0.000 2.589 181 H HA 0.439 nan 4.556 nan 0.000 0.351 181 H C -0.337 175.014 175.328 0.038 0.000 1.074 181 H CA -0.838 55.223 56.048 0.021 0.000 1.203 181 H CB 2.539 32.299 29.762 -0.003 0.000 1.558 181 H HN 0.260 8.612 8.280 0.119 0.000 0.522 182 L N 4.848 126.143 121.223 0.119 0.000 2.017 182 L HA -0.334 nan 4.340 nan 0.000 0.208 182 L C 0.882 177.786 176.870 0.057 0.000 1.073 182 L CA 3.726 58.605 54.840 0.064 0.000 0.745 182 L CB 0.365 42.439 42.059 0.025 0.000 0.894 182 L HN -0.022 8.531 8.230 0.101 -0.262 0.432 183 K N -2.555 117.881 120.400 0.059 0.000 2.283 183 K HA -0.295 nan 4.320 nan 0.000 0.202 183 K C 0.781 177.409 176.600 0.047 0.000 1.048 183 K CA 2.363 58.673 56.287 0.038 0.000 0.948 183 K CB -0.497 32.017 32.500 0.024 0.000 0.742 183 K HN 0.261 8.552 8.250 0.068 0.000 0.458 184 N N -1.968 116.779 118.700 0.078 0.000 2.176 184 N HA -0.065 nan 4.740 nan 0.000 0.187 184 N C 1.129 176.700 175.510 0.102 0.000 1.043 184 N CA 2.111 55.208 53.050 0.078 0.000 0.851 184 N CB 0.429 38.974 38.487 0.096 0.000 1.018 184 N HN -0.605 7.819 8.380 0.116 0.025 0.436 185 S N -3.000 112.790 115.700 0.150 0.000 2.593 185 S HA 0.133 nan 4.470 nan 0.000 0.236 185 S C 0.596 175.306 174.600 0.183 0.000 0.991 185 S CA -0.587 57.733 58.200 0.201 0.000 0.963 185 S CB 1.222 64.590 63.200 0.279 0.000 0.865 185 S HN -0.537 7.875 8.310 0.171 0.000 0.488 186 G N 0.569 109.393 108.800 0.039 0.000 2.168 186 G HA2 -0.399 nan 3.960 nan 0.000 0.257 186 G HA3 -0.399 nan 3.960 nan 0.000 0.257 186 G C -1.342 173.324 174.900 -0.390 0.000 0.997 186 G CA 1.137 46.141 45.100 -0.160 0.000 0.708 186 G HN -0.196 8.124 8.290 0.050 0.000 0.520 187 Y N -2.860 117.451 120.300 0.018 0.000 2.576 187 Y HA 0.217 nan 4.550 nan 0.000 0.346 187 Y C -1.785 174.110 175.900 -0.008 0.000 1.018 187 Y CA -1.978 56.124 58.100 0.004 0.000 1.050 187 Y CB 3.219 41.681 38.460 0.003 0.000 1.280 187 Y HN -0.899 7.445 8.280 0.171 0.038 0.474 188 E N 0.605 120.891 120.200 0.144 0.000 2.291 188 E HA 0.193 nan 4.350 nan 0.000 0.276 188 E C -1.396 175.229 176.600 0.042 0.000 0.896 188 E CA -1.030 55.404 56.400 0.055 0.000 0.774 188 E CB 3.364 33.083 29.700 0.031 0.000 1.227 188 E HN -0.085 8.604 8.360 0.186 -0.218 0.413 189 G N 4.345 113.139 108.800 -0.009 0.000 2.428 189 G HA2 -0.157 nan 3.960 nan 0.000 0.681 189 G HA3 -0.157 nan 3.960 nan 0.000 0.681 189 G C -3.203 171.690 174.900 -0.012 0.000 1.340 189 G CA -0.666 44.441 45.100 0.012 0.000 0.915 189 G HN -0.240 8.010 8.290 -0.067 0.000 0.645 190 P HA 0.416 nan 4.420 nan 0.000 0.279 190 P C -0.469 176.862 177.300 0.050 0.000 1.276 190 P CA -0.764 62.342 63.100 0.010 0.000 0.801 190 P CB 1.213 32.932 31.700 0.033 0.000 1.127 191 G N -3.556 105.216 108.800 -0.047 0.000 3.192 191 G HA2 0.063 nan 3.960 nan 0.000 0.239 191 G HA3 0.063 nan 3.960 nan 0.000 0.239 191 G C -1.574 173.125 174.900 -0.335 0.000 1.084 191 G CA -0.753 44.316 45.100 -0.052 0.000 0.784 191 G HN 0.477 8.715 8.290 -0.087 0.000 0.540 192 G N -1.809 106.609 108.800 -0.636 0.000 2.341 192 G HA2 0.012 nan 3.960 nan 0.000 0.299 192 G HA3 0.012 nan 3.960 nan 0.000 0.299 192 G C -1.721 172.814 174.900 -0.608 0.000 1.274 192 G CA 0.440 44.873 45.100 -1.112 0.000 0.853 192 G HN -0.841 7.235 8.290 -0.358 0.000 0.493 193 A N -0.483 122.157 122.820 -0.301 0.000 1.887 193 A HA 0.111 nan 4.320 nan 0.000 0.212 193 A C 0.957 178.525 177.584 -0.027 0.000 1.198 193 A CA 1.491 53.511 52.037 -0.028 0.000 0.628 193 A CB 1.189 20.223 19.000 0.058 0.000 0.847 193 A HN 0.199 8.518 8.150 -0.324 -0.363 0.449 194 A N -0.191 122.601 122.820 -0.046 0.000 3.091 194 A HA 0.152 nan 4.320 nan 0.000 0.264 194 A C -0.936 176.625 177.584 -0.040 0.000 1.673 194 A CA -0.951 51.072 52.037 -0.022 0.000 1.362 194 A CB -1.923 17.071 19.000 -0.010 0.000 1.137 194 A HN -0.424 7.914 8.150 -0.070 -0.230 0.617 195 N N -0.343 118.335 118.700 -0.037 0.000 2.362 195 N HA -0.095 nan 4.740 nan 0.000 0.204 195 N C -1.169 174.333 175.510 -0.014 0.000 1.166 195 N CA 0.512 53.535 53.050 -0.045 0.000 0.831 195 N CB 0.110 38.565 38.487 -0.053 0.000 1.008 195 N HN -0.145 8.152 8.380 -0.026 0.067 0.472 196 N N -3.833 114.873 118.700 0.011 0.000 2.390 196 N HA 0.104 nan 4.740 nan 0.000 0.259 196 N C -1.751 173.790 175.510 0.052 0.000 1.395 196 N CA -0.861 52.209 53.050 0.033 0.000 0.852 196 N CB -0.506 38.006 38.487 0.042 0.000 1.371 196 N HN 0.086 8.412 8.380 0.013 0.062 0.491 197 V N -0.338 119.606 119.914 0.051 0.000 2.735 197 V HA 0.393 nan 4.120 nan 0.000 0.310 197 V C -1.951 174.204 176.094 0.102 0.000 1.061 197 V CA -0.662 61.689 62.300 0.084 0.000 0.913 197 V CB 2.668 34.536 31.823 0.075 0.000 1.005 197 V HN -0.828 7.377 8.190 0.025 0.000 0.428 198 F N 7.386 127.334 119.950 -0.004 0.000 2.404 198 F HA 0.249 nan 4.527 nan 0.000 0.358 198 F C -1.037 174.865 175.800 0.170 0.000 1.120 198 F CA -0.062 57.923 58.000 -0.025 0.000 1.144 198 F CB 0.864 39.734 39.000 -0.215 0.000 1.133 198 F HN 0.506 8.955 8.300 0.247 0.000 0.495 199 T N 2.388 116.927 114.554 -0.025 0.000 2.654 199 T HA 0.264 nan 4.350 nan 0.000 0.289 199 T C -1.168 173.629 174.700 0.162 0.000 1.062 199 T CA -1.999 60.212 62.100 0.186 0.000 1.041 199 T CB 2.584 71.503 68.868 0.086 0.000 1.417 199 T HN -0.230 7.853 8.240 -0.261 0.000 0.510 200 N N -2.898 115.887 118.700 0.141 0.000 2.370 200 N HA -0.020 nan 4.740 nan 0.000 0.198 200 N C 0.907 176.415 175.510 -0.003 0.000 1.156 200 N CA 0.066 53.145 53.050 0.049 0.000 0.839 200 N CB -1.343 37.212 38.487 0.114 0.000 0.989 200 N HN 0.259 8.703 8.380 0.107 0.000 0.468 201 E N 1.249 121.416 120.200 -0.056 0.000 2.130 201 E HA -0.411 nan 4.350 nan 0.000 0.196 201 E C 0.883 177.419 176.600 -0.107 0.000 0.998 201 E CA 3.273 59.632 56.400 -0.069 0.000 0.806 201 E CB -0.372 29.275 29.700 -0.089 0.000 0.738 201 E HN -0.797 7.411 8.360 -0.056 0.119 0.459 202 F N -0.252 119.448 119.950 -0.416 0.000 2.120 202 F HA -0.401 nan 4.527 nan 0.000 0.300 202 F C 1.814 177.328 175.800 -0.476 0.000 1.095 202 F CA 3.283 60.975 58.000 -0.513 0.000 1.249 202 F CB -0.123 38.423 39.000 -0.757 0.000 0.995 202 F HN -0.128 8.050 8.300 -0.190 0.009 0.480 203 Y N -2.722 117.497 120.300 -0.134 0.000 2.153 203 Y HA -0.407 nan 4.550 nan 0.000 0.289 203 Y C 2.059 177.865 175.900 -0.156 0.000 1.127 203 Y CA 3.841 61.818 58.100 -0.205 0.000 1.131 203 Y CB -0.710 37.685 38.460 -0.109 0.000 0.995 203 Y HN -0.332 7.646 8.280 -0.471 0.020 0.505 204 L N -1.222 120.032 121.223 0.052 0.000 2.013 204 L HA -0.602 nan 4.340 nan 0.000 0.212 204 L C 2.180 179.075 176.870 0.041 0.000 1.073 204 L CA 3.217 58.079 54.840 0.037 0.000 0.753 204 L CB -0.689 41.390 42.059 0.033 0.000 0.890 204 L HN -0.669 7.611 8.230 0.084 0.000 0.432 205 N N -1.549 117.171 118.700 0.035 0.000 2.223 205 N HA -0.292 nan 4.740 nan 0.000 0.185 205 N C 2.438 178.161 175.510 0.355 0.000 1.016 205 N CA 2.997 56.156 53.050 0.181 0.000 0.863 205 N CB -0.537 38.069 38.487 0.199 0.000 0.983 205 N HN -0.008 8.361 8.380 -0.018 0.000 0.429 206 L N -0.574 120.670 121.223 0.034 0.000 2.156 206 L HA -0.165 nan 4.340 nan 0.000 0.208 206 L C 1.372 178.309 176.870 0.111 0.000 1.095 206 L CA 2.818 57.628 54.840 -0.050 0.000 0.770 206 L CB 0.016 41.764 42.059 -0.518 0.000 0.914 206 L HN -0.498 7.541 8.230 -0.171 0.088 0.439 207 L N -3.159 118.100 121.223 0.059 0.000 2.375 207 L HA -0.202 nan 4.340 nan 0.000 0.215 207 L C 1.254 178.174 176.870 0.084 0.000 1.108 207 L CA 2.031 56.903 54.840 0.053 0.000 0.830 207 L CB 0.330 42.397 42.059 0.014 0.000 0.959 207 L HN -0.017 8.225 8.230 0.021 0.000 0.457 208 N N -4.140 114.618 118.700 0.097 0.000 2.197 208 N HA 0.060 nan 4.740 nan 0.000 0.201 208 N C -0.515 174.988 175.510 -0.013 0.000 1.148 208 N CA 0.003 53.079 53.050 0.043 0.000 0.883 208 N CB 1.504 40.009 38.487 0.029 0.000 1.012 208 N HN -0.090 8.364 8.380 0.123 0.000 0.507 209 E N -0.198 119.970 120.200 -0.053 0.000 2.250 209 E HA 0.095 nan 4.350 nan 0.000 0.269 209 E C -1.042 175.271 176.600 -0.480 0.000 1.018 209 E CA -0.692 55.463 56.400 -0.409 0.000 0.873 209 E CB 1.355 30.513 29.700 -0.903 0.000 1.134 209 E HN -0.806 7.639 8.360 0.142 0.000 0.403 210 D N 2.918 123.049 120.400 -0.450 0.000 2.494 210 D HA 0.073 nan 4.640 nan 0.000 0.217 210 D C -0.971 175.165 176.300 -0.273 0.000 1.153 210 D CA -1.518 52.341 54.000 -0.235 0.000 0.954 210 D CB -0.698 40.011 40.800 -0.152 0.000 1.034 210 D HN 0.230 8.336 8.370 -0.440 0.000 0.518 211 W N 1.753 123.144 121.300 0.151 0.000 2.238 211 W HA 0.007 nan 4.660 nan 0.000 0.321 211 W C -0.629 176.042 176.519 0.253 0.000 1.293 211 W CA -0.619 56.859 57.345 0.221 0.000 1.204 211 W CB 0.849 30.479 29.460 0.282 0.000 1.167 211 W HN -0.609 7.613 8.180 0.071 0.000 0.553 212 K N 2.958 123.556 120.400 0.330 0.000 2.426 212 K HA 0.308 nan 4.320 nan 0.000 0.254 212 K C -1.579 174.883 176.600 -0.230 0.000 0.936 212 K CA -1.721 54.609 56.287 0.071 0.000 0.801 212 K CB 3.416 35.918 32.500 0.004 0.000 1.139 212 K HN 0.809 9.145 8.250 0.332 0.113 0.424 213 L N 6.819 127.637 121.223 -0.674 0.000 2.500 213 L HA 0.065 nan 4.340 nan 0.000 0.272 213 L C -0.978 175.607 176.870 -0.474 0.000 1.149 213 L CA 0.590 54.831 54.840 -0.997 0.000 0.897 213 L CB 0.346 41.681 42.059 -1.206 0.000 1.178 213 L HN 0.510 8.408 8.230 -0.553 0.000 0.473 214 E N 6.820 126.810 120.200 -0.351 0.000 2.369 214 E HA 0.377 nan 4.350 nan 0.000 0.270 214 E C -1.544 174.957 176.600 -0.164 0.000 0.909 214 E CA -2.068 54.211 56.400 -0.202 0.000 0.775 214 E CB 3.924 33.549 29.700 -0.124 0.000 1.270 214 E HN 0.633 8.763 8.360 -0.383 0.000 0.445 215 K N 0.940 121.267 120.400 -0.122 0.000 2.144 215 K HA 0.259 nan 4.320 nan 0.000 0.270 215 K C -0.477 176.074 176.600 -0.082 0.000 1.005 215 K CA 0.048 56.275 56.287 -0.100 0.000 0.932 215 K CB 1.082 33.530 32.500 -0.087 0.000 1.021 215 K HN 0.325 8.507 8.250 -0.114 0.000 0.462 216 N N 4.525 123.174 118.700 -0.085 0.000 2.604 216 N HA 0.198 nan 4.740 nan 0.000 0.297 216 N C 0.760 176.226 175.510 -0.075 0.000 1.266 216 N CA -1.223 51.784 53.050 -0.071 0.000 0.961 216 N CB 0.628 39.073 38.487 -0.070 0.000 1.166 216 N HN 0.243 8.560 8.380 -0.104 0.000 0.601 217 D N -1.550 118.814 120.400 -0.060 0.000 2.311 217 D HA -0.244 nan 4.640 nan 0.000 0.212 217 D C 0.123 176.383 176.300 -0.068 0.000 0.972 217 D CA 3.051 57.018 54.000 -0.055 0.000 0.887 217 D CB -0.584 40.193 40.800 -0.038 0.000 0.915 217 D HN 0.568 8.909 8.370 -0.048 0.000 0.497 218 A N -2.290 120.470 122.820 -0.100 0.000 2.218 218 A HA -0.047 nan 4.320 nan 0.000 0.209 218 A C -0.301 177.211 177.584 -0.119 0.000 1.168 218 A CA 0.306 52.273 52.037 -0.117 0.000 0.804 218 A CB 0.691 19.584 19.000 -0.178 0.000 0.834 218 A HN -0.261 8.022 8.150 -0.117 -0.203 0.482 219 N N -5.718 112.914 118.700 -0.114 0.000 2.926 219 N HA -0.419 nan 4.740 nan 0.000 0.249 219 N C -1.698 173.739 175.510 -0.121 0.000 1.100 219 N CA 0.838 53.829 53.050 -0.098 0.000 0.777 219 N CB -1.335 37.108 38.487 -0.073 0.000 1.112 219 N HN 0.104 8.317 8.380 -0.109 0.102 0.552 220 N N -0.448 118.143 118.700 -0.183 0.000 2.430 220 N HA 0.242 nan 4.740 nan 0.000 0.298 220 N C -1.512 173.924 175.510 -0.124 0.000 1.130 220 N CA -0.470 52.458 53.050 -0.204 0.000 0.894 220 N CB 2.500 40.678 38.487 -0.514 0.000 1.209 220 N HN -0.439 8.061 8.380 -0.208 -0.246 0.503 221 E N 0.201 120.381 120.200 -0.035 0.000 2.313 221 E HA 0.291 nan 4.350 nan 0.000 0.272 221 E C -0.862 175.788 176.600 0.082 0.000 1.038 221 E CA -0.008 56.370 56.400 -0.036 0.000 0.863 221 E CB 1.299 30.952 29.700 -0.078 0.000 1.060 221 E HN 0.310 8.669 8.360 -0.002 0.000 0.402 222 Q N -2.082 117.699 119.800 -0.033 0.000 2.534 222 Q HA 0.484 nan 4.340 nan 0.000 0.290 222 Q C -1.512 174.378 176.000 -0.182 0.000 0.991 222 Q CA -2.104 53.723 55.803 0.039 0.000 0.783 222 Q CB 2.928 31.790 28.738 0.207 0.000 1.470 222 Q HN 0.694 8.888 8.270 -0.127 0.000 0.406 223 W N 0.542 121.828 121.300 -0.024 0.000 2.433 223 W HA 0.086 nan 4.660 nan 0.000 0.331 223 W C -0.700 175.971 176.519 0.252 0.000 1.110 223 W CA 0.164 57.502 57.345 -0.011 0.000 1.450 223 W CB 0.016 29.307 29.460 -0.281 0.000 1.348 223 W HN 0.385 8.772 8.180 0.345 0.000 0.415 224 D N 5.254 125.848 120.400 0.323 0.000 2.253 224 D HA 0.687 nan 4.640 nan 0.000 0.249 224 D C -0.881 175.543 176.300 0.207 0.000 1.049 224 D CA -0.602 53.576 54.000 0.297 0.000 0.929 224 D CB 2.720 43.580 40.800 0.101 0.000 1.176 224 D HN 0.357 8.800 8.370 0.123 0.000 0.437 225 S N 0.195 115.895 115.700 -0.000 0.000 2.600 225 S HA 0.581 nan 4.470 nan 0.000 0.300 225 S C 1.154 175.592 174.600 -0.269 0.000 1.087 225 S CA -1.902 56.107 58.200 -0.319 0.000 0.965 225 S CB 2.735 65.445 63.200 -0.816 0.000 1.089 225 S HN 0.186 8.548 8.310 0.087 0.000 0.496 226 K N 3.779 124.013 120.400 -0.276 0.000 2.059 226 K HA -0.292 nan 4.320 nan 0.000 0.212 226 K C 1.259 177.690 176.600 -0.282 0.000 1.050 226 K CA 2.702 58.853 56.287 -0.226 0.000 0.927 226 K CB -0.355 32.027 32.500 -0.197 0.000 0.714 226 K HN 0.825 8.901 8.250 -0.289 0.000 0.447 227 S N -3.643 111.801 115.700 -0.427 0.000 2.493 227 S HA -0.172 nan 4.470 nan 0.000 0.243 227 S C 0.413 174.613 174.600 -0.668 0.000 0.991 227 S CA 0.869 58.711 58.200 -0.598 0.000 0.957 227 S CB 0.416 63.025 63.200 -0.985 0.000 0.756 227 S HN -0.108 7.927 8.310 -0.447 0.006 0.521 228 G N -1.527 106.995 108.800 -0.464 0.000 2.179 228 G HA2 -0.285 nan 3.960 nan 0.000 0.220 228 G HA3 -0.285 nan 3.960 nan 0.000 0.220 228 G C -0.484 174.388 174.900 -0.048 0.000 0.990 228 G CA -0.113 44.841 45.100 -0.244 0.000 0.646 228 G HN -0.359 7.549 8.290 -0.363 0.164 0.517 229 Y N -0.556 119.771 120.300 0.045 0.000 2.354 229 Y HA 0.267 nan 4.550 nan 0.000 0.322 229 Y C -1.279 174.807 175.900 0.310 0.000 1.253 229 Y CA -2.926 55.270 58.100 0.160 0.000 1.272 229 Y CB 0.994 39.597 38.460 0.238 0.000 1.255 229 Y HN -0.967 6.936 8.280 -0.525 0.062 0.500 230 M N -1.676 118.221 119.600 0.494 0.000 2.619 230 M HA 0.739 nan 4.480 nan 0.000 0.297 230 M C -1.605 174.807 176.300 0.187 0.000 1.229 230 M CA -1.370 54.162 55.300 0.387 0.000 0.860 230 M CB 4.239 36.967 32.600 0.213 0.000 1.741 230 M HN 0.565 9.099 8.290 0.406 0.000 0.462 231 M N -1.136 118.486 119.600 0.036 0.000 2.386 231 M HA 0.477 nan 4.480 nan 0.000 0.293 231 M C -1.621 174.692 176.300 0.021 0.000 1.120 231 M CA -1.280 53.932 55.300 -0.146 0.000 0.909 231 M CB 4.193 36.457 32.600 -0.559 0.000 1.661 231 M HN 0.664 9.060 8.290 0.178 0.000 0.452 232 L N 2.396 123.605 121.223 -0.023 0.000 2.452 232 L HA 0.140 nan 4.340 nan 0.000 0.267 232 L C -0.893 176.046 176.870 0.116 0.000 1.188 232 L CA -1.123 53.695 54.840 -0.037 0.000 0.821 232 L CB -1.031 40.927 42.059 -0.168 0.000 1.102 232 L HN 0.160 8.646 8.230 -0.046 -0.283 0.470 233 P HA -0.315 nan 4.420 nan 0.000 0.216 233 P C 1.241 178.626 177.300 0.142 0.000 1.157 233 P CA 3.138 66.395 63.100 0.262 0.000 0.880 233 P CB -0.056 31.782 31.700 0.230 0.000 0.791 234 T N -6.579 108.022 114.554 0.078 0.000 2.833 234 T HA -0.300 nan 4.350 nan 0.000 0.269 234 T C 1.629 176.361 174.700 0.053 0.000 1.054 234 T CA 3.706 65.853 62.100 0.078 0.000 1.135 234 T CB -0.852 68.065 68.868 0.082 0.000 0.869 234 T HN 0.052 8.319 8.240 0.045 0.000 0.466 235 D N 1.668 122.097 120.400 0.049 0.000 2.149 235 D HA -0.154 nan 4.640 nan 0.000 0.201 235 D C 2.045 178.259 176.300 -0.143 0.000 0.972 235 D CA 2.707 56.729 54.000 0.036 0.000 0.835 235 D CB -0.364 40.494 40.800 0.097 0.000 0.966 235 D HN -0.415 7.853 8.370 0.049 0.131 0.476 236 Y N 2.182 122.283 120.300 -0.332 0.000 2.293 236 Y HA -0.354 nan 4.550 nan 0.000 0.291 236 Y C 1.491 177.178 175.900 -0.355 0.000 1.137 236 Y CA 3.099 60.860 58.100 -0.564 0.000 1.202 236 Y CB 0.221 38.076 38.460 -1.008 0.000 0.990 236 Y HN 0.120 8.392 8.280 -0.014 0.000 0.537 237 S N 0.507 116.118 115.700 -0.147 0.000 2.413 237 S HA -0.439 nan 4.470 nan 0.000 0.237 237 S C 1.253 175.818 174.600 -0.058 0.000 1.044 237 S CA 4.397 62.562 58.200 -0.058 0.000 1.024 237 S CB -0.671 62.583 63.200 0.089 0.000 0.829 237 S HN 0.316 8.610 8.310 -0.026 0.000 0.475 238 L N -3.030 118.112 121.223 -0.135 0.000 2.465 238 L HA -0.215 nan 4.340 nan 0.000 0.224 238 L C 0.442 177.242 176.870 -0.116 0.000 1.145 238 L CA 1.891 56.680 54.840 -0.084 0.000 0.834 238 L CB -0.287 41.673 42.059 -0.165 0.000 0.944 238 L HN -0.755 7.217 8.230 -0.190 0.144 0.451 239 I N -9.250 111.132 120.570 -0.313 0.000 4.057 239 I HA 0.075 nan 4.170 nan 0.000 0.334 239 I C 1.027 176.978 176.117 -0.277 0.000 1.308 239 I CA 0.477 61.589 61.300 -0.314 0.000 1.125 239 I CB 0.657 38.388 38.000 -0.450 0.000 1.034 239 I HN -0.116 7.783 8.210 -0.469 0.030 0.401 240 Q N -0.087 119.550 119.800 -0.272 0.000 2.389 240 Q HA -0.109 nan 4.340 nan 0.000 0.204 240 Q C 0.087 176.049 176.000 -0.062 0.000 0.944 240 Q CA 1.238 56.950 55.803 -0.151 0.000 0.908 240 Q CB 0.649 29.321 28.738 -0.110 0.000 1.002 240 Q HN -0.541 7.428 8.270 -0.323 0.107 0.493 241 D N -0.292 120.093 120.400 -0.025 0.000 2.233 241 D HA 0.402 nan 4.640 nan 0.000 0.240 241 D C -1.356 174.913 176.300 -0.051 0.000 1.074 241 D CA -3.151 50.826 54.000 -0.038 0.000 0.838 241 D CB 2.703 43.464 40.800 -0.065 0.000 1.124 241 D HN -0.660 7.678 8.370 -0.003 0.030 0.475 242 P HA -0.070 nan 4.420 nan 0.000 0.219 242 P C 1.351 178.615 177.300 -0.059 0.000 1.150 242 P CA 1.785 64.850 63.100 -0.058 0.000 0.814 242 P CB 0.625 32.293 31.700 -0.053 0.000 0.787 243 K N -0.911 119.430 120.400 -0.097 0.000 2.031 243 K HA -0.255 nan 4.320 nan 0.000 0.205 243 K C 2.522 179.123 176.600 0.002 0.000 1.049 243 K CA 3.064 59.296 56.287 -0.090 0.000 0.939 243 K CB -0.200 32.197 32.500 -0.172 0.000 0.717 243 K HN -0.504 7.794 8.250 -0.134 -0.129 0.438 244 Y N -1.679 118.588 120.300 -0.056 0.000 2.181 244 Y HA -0.302 nan 4.550 nan 0.000 0.288 244 Y C 2.363 178.207 175.900 -0.093 0.000 1.146 244 Y CA 1.298 59.360 58.100 -0.063 0.000 1.164 244 Y CB -0.459 37.973 38.460 -0.047 0.000 0.982 244 Y HN -0.555 7.959 8.280 -0.092 -0.289 0.515 245 L N -0.861 120.400 121.223 0.064 0.000 2.083 245 L HA -0.409 nan 4.340 nan 0.000 0.209 245 L C 1.479 178.312 176.870 -0.061 0.000 1.083 245 L CA 3.230 58.053 54.840 -0.028 0.000 0.752 245 L CB -0.428 41.599 42.059 -0.053 0.000 0.899 245 L HN 0.128 8.402 8.230 0.072 0.000 0.433 246 S N -0.587 115.077 115.700 -0.060 0.000 2.419 246 S HA -0.307 nan 4.470 nan 0.000 0.233 246 S C 2.144 176.649 174.600 -0.159 0.000 1.016 246 S CA 3.312 61.457 58.200 -0.092 0.000 0.974 246 S CB -0.696 62.458 63.200 -0.078 0.000 0.786 246 S HN -0.475 7.810 8.310 -0.042 0.000 0.492 247 I N 1.504 121.969 120.570 -0.175 0.000 2.277 247 I HA -0.352 nan 4.170 nan 0.000 0.243 247 I C 1.240 177.042 176.117 -0.524 0.000 1.094 247 I CA 3.609 64.687 61.300 -0.371 0.000 1.393 247 I CB -0.114 37.733 38.000 -0.256 0.000 1.078 247 I HN -0.526 7.496 8.210 -0.093 0.132 0.417 248 V N 0.652 120.406 119.914 -0.267 0.000 2.324 248 V HA -0.589 nan 4.120 nan 0.000 0.250 248 V C 2.019 177.991 176.094 -0.203 0.000 1.060 248 V CA 5.022 67.218 62.300 -0.174 0.000 1.042 248 V CB -1.287 30.528 31.823 -0.013 0.000 0.650 248 V HN 0.270 8.370 8.190 -0.149 0.000 0.450 249 K N -2.428 117.870 120.400 -0.170 0.000 2.148 249 K HA -0.351 nan 4.320 nan 0.000 0.204 249 K C 2.285 178.802 176.600 -0.139 0.000 1.050 249 K CA 3.636 59.851 56.287 -0.121 0.000 0.942 249 K CB -0.357 32.088 32.500 -0.093 0.000 0.724 249 K HN -0.339 7.809 8.250 -0.160 0.007 0.446 250 E N 0.047 120.108 120.200 -0.232 0.000 2.077 250 E HA -0.274 nan 4.350 nan 0.000 0.193 250 E C 2.613 179.146 176.600 -0.113 0.000 0.989 250 E CA 3.033 59.305 56.400 -0.213 0.000 0.800 250 E CB -0.211 29.285 29.700 -0.341 0.000 0.746 250 E HN -0.641 7.441 8.360 -0.290 0.105 0.452 251 Y N -2.118 118.017 120.300 -0.276 0.000 2.263 251 Y HA -0.228 nan 4.550 nan 0.000 0.292 251 Y C 2.723 178.469 175.900 -0.256 0.000 1.130 251 Y CA 0.564 58.436 58.100 -0.380 0.000 1.179 251 Y CB -0.694 37.138 38.460 -1.048 0.000 0.998 251 Y HN -0.380 7.561 8.280 -0.565 0.000 0.532 252 A N -0.327 122.464 122.820 -0.048 0.000 1.933 252 A HA -0.262 nan 4.320 nan 0.000 0.218 252 A C 1.268 178.861 177.584 0.015 0.000 1.175 252 A CA 2.668 54.725 52.037 0.033 0.000 0.628 252 A CB -0.643 18.377 19.000 0.034 0.000 0.814 252 A HN -0.136 7.934 8.150 -0.133 0.000 0.444 253 N N -4.550 114.148 118.700 -0.003 0.000 2.412 253 N HA -0.048 nan 4.740 nan 0.000 0.184 253 N C -0.937 174.580 175.510 0.012 0.000 1.101 253 N CA 0.874 53.924 53.050 0.001 0.000 0.881 253 N CB 1.030 39.510 38.487 -0.012 0.000 0.969 253 N HN -0.472 7.810 8.380 -0.025 0.083 0.459 254 D N -0.532 119.889 120.400 0.035 0.000 2.337 254 D HA 0.223 nan 4.640 nan 0.000 0.238 254 D C -0.823 175.513 176.300 0.060 0.000 1.331 254 D CA -0.117 53.908 54.000 0.042 0.000 0.967 254 D CB 1.008 41.845 40.800 0.061 0.000 1.382 254 D HN -0.618 7.585 8.370 0.047 0.196 0.549 255 Q N 4.801 124.588 119.800 -0.021 0.000 2.124 255 Q HA -0.382 nan 4.340 nan 0.000 0.202 255 Q C 1.137 176.965 176.000 -0.287 0.000 0.977 255 Q CA 3.603 59.338 55.803 -0.114 0.000 0.850 255 Q CB 0.208 28.800 28.738 -0.243 0.000 0.901 255 Q HN 0.491 8.741 8.270 -0.033 0.000 0.429 256 D N -1.760 118.518 120.400 -0.205 0.000 2.097 256 D HA -0.261 nan 4.640 nan 0.000 0.195 256 D C 1.389 177.702 176.300 0.021 0.000 0.989 256 D CA 2.968 56.895 54.000 -0.122 0.000 0.827 256 D CB -0.462 40.309 40.800 -0.048 0.000 0.966 256 D HN -0.323 8.030 8.370 -0.148 -0.071 0.456 257 K N -1.415 119.026 120.400 0.069 0.000 2.063 257 K HA -0.218 nan 4.320 nan 0.000 0.208 257 K C 1.818 178.500 176.600 0.136 0.000 1.048 257 K CA 1.852 58.226 56.287 0.144 0.000 0.928 257 K CB -0.069 32.551 32.500 0.200 0.000 0.713 257 K HN -0.858 7.666 8.250 0.054 -0.242 0.442 258 F N 1.137 121.012 119.950 -0.124 0.000 2.095 258 F HA -0.383 nan 4.527 nan 0.000 0.298 258 F C 1.712 177.561 175.800 0.082 0.000 1.104 258 F CA 2.422 60.159 58.000 -0.437 0.000 1.232 258 F CB -0.297 38.498 39.000 -0.342 0.000 0.987 258 F HN -0.326 8.094 8.300 0.199 0.000 0.475 259 F N 0.065 119.804 119.950 -0.352 0.000 2.095 259 F HA -0.423 nan 4.527 nan 0.000 0.298 259 F C 2.679 178.398 175.800 -0.136 0.000 1.104 259 F CA 1.935 59.755 58.000 -0.300 0.000 1.232 259 F CB -1.662 37.265 39.000 -0.121 0.000 0.987 259 F HN 0.237 8.537 8.300 0.109 0.065 0.475 260 K N 1.066 121.548 120.400 0.137 0.000 2.057 260 K HA -0.272 4.048 4.320 0.000 0.000 0.207 260 K C 2.039 178.678 176.600 0.065 0.000 1.049 260 K CA 2.261 58.600 56.287 0.087 0.000 0.931 260 K CB -0.304 32.250 32.500 0.091 0.000 0.714 260 K HN 0.160 nan 8.250 nan 0.000 0.440 261 D N -0.640 119.800 120.400 0.066 0.000 2.194 261 D HA -0.127 nan 4.640 nan 0.000 0.204 261 D C 2.062 178.401 176.300 0.065 0.000 0.964 261 D CA 2.388 56.439 54.000 0.085 0.000 0.846 261 D CB 0.110 41.012 40.800 0.171 0.000 0.962 261 D HN -0.357 8.048 8.370 0.057 0.000 0.490 262 F N 1.455 121.327 119.950 -0.129 0.000 2.134 262 F HA -0.373 nan 4.527 nan 0.000 0.299 262 F C 1.417 177.192 175.800 -0.043 0.000 1.097 262 F CA 3.397 61.326 58.000 -0.118 0.000 1.264 262 F CB 0.478 39.276 39.000 -0.336 0.000 1.001 262 F HN 0.254 8.560 8.300 0.010 0.000 0.479 263 S N -0.546 115.186 115.700 0.053 0.000 2.365 263 S HA -0.479 nan 4.470 nan 0.000 0.221 263 S C 1.925 176.511 174.600 -0.024 0.000 1.037 263 S CA 4.216 62.430 58.200 0.024 0.000 1.060 263 S CB -0.176 63.038 63.200 0.023 0.000 0.974 263 S HN -0.003 8.363 8.310 0.093 0.000 0.427 264 K N 0.445 120.833 120.400 -0.019 0.000 2.044 264 K HA -0.386 nan 4.320 nan 0.000 0.210 264 K C 2.303 178.874 176.600 -0.047 0.000 1.049 264 K CA 3.238 59.509 56.287 -0.027 0.000 0.927 264 K CB -0.023 32.476 32.500 -0.003 0.000 0.713 264 K HN -0.713 7.539 8.250 0.002 0.000 0.443 265 A N -1.849 120.932 122.820 -0.066 0.000 2.016 265 A HA -0.058 nan 4.320 nan 0.000 0.217 265 A C 2.062 179.595 177.584 -0.084 0.000 1.162 265 A CA 2.530 54.528 52.037 -0.065 0.000 0.662 265 A CB -0.657 18.314 19.000 -0.049 0.000 0.812 265 A HN -0.150 7.960 8.150 -0.066 0.000 0.450 266 F N 0.453 120.160 119.950 -0.405 0.000 2.163 266 F HA -0.313 nan 4.527 nan 0.000 0.297 266 F C 1.210 176.921 175.800 -0.148 0.000 1.094 266 F CA 2.099 59.862 58.000 -0.395 0.000 1.290 266 F CB 0.456 38.989 39.000 -0.779 0.000 1.017 266 F HN 0.299 8.469 8.300 -0.217 0.000 0.483 267 E N 0.135 120.219 120.200 -0.193 0.000 2.038 267 E HA -0.552 nan 4.350 nan 0.000 0.195 267 E C 1.756 178.247 176.600 -0.182 0.000 1.000 267 E CA 3.655 59.938 56.400 -0.196 0.000 0.803 267 E CB -0.188 29.439 29.700 -0.121 0.000 0.750 267 E HN -0.296 8.017 8.360 -0.078 0.000 0.448 268 K N -0.930 119.395 120.400 -0.124 0.000 2.074 268 K HA -0.359 nan 4.320 nan 0.000 0.209 268 K C 2.492 179.027 176.600 -0.109 0.000 1.048 268 K CA 3.024 59.249 56.287 -0.102 0.000 0.926 268 K CB -0.125 32.346 32.500 -0.050 0.000 0.713 268 K HN -0.600 7.589 8.250 -0.101 0.000 0.444 269 L N -1.679 119.497 121.223 -0.078 0.000 2.046 269 L HA -0.266 nan 4.340 nan 0.000 0.208 269 L C 2.188 178.999 176.870 -0.098 0.000 1.077 269 L CA 2.862 57.692 54.840 -0.016 0.000 0.747 269 L CB -0.101 42.028 42.059 0.116 0.000 0.896 269 L HN -0.362 7.752 8.230 -0.077 0.070 0.432 270 L N -2.811 118.291 121.223 -0.201 0.000 2.217 270 L HA -0.316 nan 4.340 nan 0.000 0.211 270 L C 1.794 178.583 176.870 -0.134 0.000 1.107 270 L CA 2.522 57.256 54.840 -0.177 0.000 0.783 270 L CB 0.021 41.936 42.059 -0.239 0.000 0.919 270 L HN -0.070 7.914 8.230 -0.277 0.080 0.442 271 E N -3.475 116.632 120.200 -0.155 0.000 2.474 271 E HA -0.073 nan 4.350 nan 0.000 0.195 271 E C -0.117 176.348 176.600 -0.226 0.000 1.039 271 E CA -0.268 56.074 56.400 -0.098 0.000 0.881 271 E CB -0.004 29.666 29.700 -0.050 0.000 0.970 271 E HN -0.091 8.164 8.360 -0.175 0.000 0.486 272 N N 0.431 118.875 118.700 -0.427 0.000 2.454 272 N HA -0.176 nan 4.740 nan 0.000 0.254 272 N C 0.301 175.126 175.510 -1.142 0.000 1.228 272 N CA 1.566 54.059 53.050 -0.928 0.000 0.900 272 N CB 0.119 37.767 38.487 -1.399 0.000 1.089 272 N HN -0.758 7.419 8.380 -0.339 0.000 0.449 273 G N -1.427 106.702 108.800 -1.117 0.000 2.179 273 G HA2 -0.368 nan 3.960 nan 0.000 0.260 273 G HA3 -0.368 nan 3.960 nan 0.000 0.260 273 G C -1.325 173.483 174.900 -0.154 0.000 0.977 273 G CA 0.952 45.832 45.100 -0.367 0.000 0.641 273 G HN 0.409 8.036 8.290 -1.106 0.000 0.533 274 I N 0.136 120.554 120.570 -0.252 0.000 2.406 274 I HA 0.287 nan 4.170 nan 0.000 0.290 274 I C -1.163 174.702 176.117 -0.420 0.000 0.999 274 I CA -1.527 59.568 61.300 -0.342 0.000 1.124 274 I CB 1.222 39.008 38.000 -0.357 0.000 1.289 274 I HN -0.768 7.219 8.210 -0.283 0.053 0.441 275 T N 8.608 122.903 114.554 -0.431 0.000 2.780 275 T HA 0.308 nan 4.350 nan 0.000 0.294 275 T C -1.120 173.246 174.700 -0.558 0.000 0.949 275 T CA -0.241 61.649 62.100 -0.351 0.000 1.074 275 T CB 0.509 69.252 68.868 -0.208 0.000 0.910 275 T HN 0.594 8.598 8.240 -0.393 0.000 0.501 276 F N 6.138 126.043 119.950 -0.074 0.000 2.385 276 F HA 0.326 nan 4.527 nan 0.000 0.360 276 F C -1.403 174.360 175.800 -0.062 0.000 1.122 276 F CA -3.233 54.720 58.000 -0.079 0.000 1.090 276 F CB 0.223 39.153 39.000 -0.118 0.000 1.150 276 F HN 0.281 8.582 8.300 0.002 0.000 0.472 277 P HA 0.069 nan 4.420 nan 0.000 0.269 277 P C -0.003 177.322 177.300 0.042 0.000 1.215 277 P CA -0.802 62.314 63.100 0.026 0.000 0.780 277 P CB 0.872 32.580 31.700 0.014 0.000 0.898 278 K N 1.497 121.910 120.400 0.022 0.000 2.487 278 K HA -0.094 nan 4.320 nan 0.000 0.192 278 K C -0.291 176.313 176.600 0.007 0.000 1.027 278 K CA 1.647 57.941 56.287 0.013 0.000 1.054 278 K CB -0.152 32.349 32.500 0.001 0.000 0.824 278 K HN 0.395 8.654 8.250 0.014 0.000 0.510 279 D N -2.674 117.735 120.400 0.015 0.000 2.269 279 D HA -0.118 nan 4.640 nan 0.000 0.208 279 D C 0.037 176.349 176.300 0.020 0.000 0.963 279 D CA 0.078 54.088 54.000 0.017 0.000 0.864 279 D CB -0.969 39.843 40.800 0.021 0.000 0.936 279 D HN -0.360 7.971 8.370 0.018 0.049 0.505 280 A N 2.269 125.106 122.820 0.028 0.000 2.561 280 A HA -0.061 nan 4.320 nan 0.000 0.234 280 A C -1.381 176.183 177.584 -0.034 0.000 1.055 280 A CA -0.857 51.196 52.037 0.026 0.000 0.756 280 A CB -0.333 18.716 19.000 0.081 0.000 0.986 280 A HN -0.504 7.518 8.150 0.036 0.149 0.505 281 P HA -0.085 nan 4.420 nan 0.000 0.265 281 P C -0.948 176.180 177.300 -0.287 0.000 1.187 281 P CA -0.090 62.932 63.100 -0.130 0.000 0.766 281 P CB 0.506 32.148 31.700 -0.097 0.000 0.820 282 S N 2.272 117.828 115.700 -0.239 0.000 2.559 282 S HA -0.005 nan 4.470 nan 0.000 0.282 282 S C -0.805 173.513 174.600 -0.471 0.000 1.336 282 S CA -0.179 57.849 58.200 -0.286 0.000 1.037 282 S CB -0.199 62.891 63.200 -0.184 0.000 0.853 282 S HN 0.005 8.230 8.310 -0.140 0.000 0.523 283 P HA -0.012 nan 4.420 nan 0.000 0.265 283 P C -1.242 175.833 177.300 -0.375 0.000 1.193 283 P CA 0.026 62.816 63.100 -0.516 0.000 0.765 283 P CB 0.389 31.857 31.700 -0.386 0.000 0.823 284 F N 3.447 123.236 119.950 -0.268 0.000 2.412 284 F HA 0.022 nan 4.527 nan 0.000 0.348 284 F C -0.023 175.436 175.800 -0.568 0.000 1.102 284 F CA -0.992 56.746 58.000 -0.436 0.000 1.196 284 F CB 0.678 39.399 39.000 -0.466 0.000 1.144 284 F HN 0.390 8.376 8.300 -0.523 0.000 0.541 285 I N 3.865 124.234 120.570 -0.335 0.000 2.282 285 I HA 0.079 nan 4.170 nan 0.000 0.290 285 I C -0.964 174.986 176.117 -0.278 0.000 1.090 285 I CA -1.734 59.406 61.300 -0.267 0.000 1.231 285 I CB -1.299 36.609 38.000 -0.153 0.000 1.434 285 I HN 0.468 8.488 8.210 -0.317 0.000 0.487 286 F N 6.496 126.479 119.950 0.055 0.000 2.484 286 F HA -0.060 nan 4.527 nan 0.000 0.360 286 F C -0.022 175.626 175.800 -0.252 0.000 1.101 286 F CA -0.605 57.320 58.000 -0.126 0.000 1.251 286 F CB 0.144 38.844 39.000 -0.501 0.000 1.132 286 F HN 0.165 8.283 8.300 -0.303 0.000 0.570 287 K N 4.259 124.660 120.400 0.002 0.000 2.382 287 K HA 0.017 nan 4.320 nan 0.000 0.275 287 K C 0.224 176.714 176.600 -0.183 0.000 1.009 287 K CA 0.727 56.980 56.287 -0.057 0.000 0.970 287 K CB 0.383 32.888 32.500 0.009 0.000 0.934 287 K HN 0.010 8.353 8.250 0.154 0.000 0.479 288 T N -2.035 112.520 114.554 0.003 0.000 2.868 288 T HA 0.203 nan 4.350 nan 0.000 0.292 288 T C 1.611 176.387 174.700 0.126 0.000 1.028 288 T CA -1.097 61.090 62.100 0.144 0.000 1.059 288 T CB 1.248 70.206 68.868 0.149 0.000 0.991 288 T HN 0.154 8.772 8.240 0.029 -0.361 0.531 289 L N 1.356 122.687 121.223 0.180 0.000 2.054 289 L HA -0.506 nan 4.340 nan 0.000 0.220 289 L C 2.068 178.983 176.870 0.075 0.000 1.081 289 L CA 3.995 58.902 54.840 0.112 0.000 0.780 289 L CB -0.632 41.489 42.059 0.102 0.000 0.893 289 L HN -0.015 8.557 8.230 0.277 -0.175 0.438 290 E N -1.729 118.517 120.200 0.077 0.000 2.077 290 E HA -0.341 nan 4.350 nan 0.000 0.193 290 E C 2.838 179.469 176.600 0.051 0.000 0.989 290 E CA 2.873 59.309 56.400 0.060 0.000 0.800 290 E CB -0.553 29.184 29.700 0.062 0.000 0.746 290 E HN 0.209 8.613 8.360 0.092 0.011 0.452 291 E N -1.393 118.839 120.200 0.053 0.000 2.153 291 E HA -0.208 nan 4.350 nan 0.000 0.194 291 E C 1.428 178.051 176.600 0.037 0.000 0.988 291 E CA 2.135 58.560 56.400 0.043 0.000 0.811 291 E CB -0.005 29.719 29.700 0.040 0.000 0.746 291 E HN -0.597 7.711 8.360 0.064 0.090 0.466 292 Q N -3.173 116.650 119.800 0.039 0.000 2.360 292 Q HA 0.014 nan 4.340 nan 0.000 0.202 292 Q C 0.723 176.743 176.000 0.032 0.000 0.915 292 Q CA -0.264 55.559 55.803 0.033 0.000 0.943 292 Q CB 0.792 29.547 28.738 0.030 0.000 1.064 292 Q HN -0.488 7.685 8.270 0.045 0.124 0.511 293 G N -1.627 107.194 108.800 0.035 0.000 2.198 293 G HA2 -0.398 nan 3.960 nan 0.000 0.260 293 G HA3 -0.398 nan 3.960 nan 0.000 0.260 293 G C -0.958 173.961 174.900 0.032 0.000 1.025 293 G CA 0.738 45.857 45.100 0.032 0.000 0.769 293 G HN -0.301 7.822 8.290 0.039 0.189 0.507 294 L N 0.000 121.246 121.223 0.038 0.000 2.949 294 L HA 0.000 nan 4.340 nan 0.000 0.249 294 L CA 0.000 54.862 54.840 0.037 0.000 0.813 294 L CB 0.000 42.083 42.059 0.039 0.000 0.961 294 L HN 0.000 8.124 8.230 0.043 0.132 0.502