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 1q1j_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 S N -0.227 115.495 115.700 0.036 0.000 2.616 2 S HA 0.304 4.778 4.470 0.007 0.000 0.276 2 S C 0.583 175.212 174.600 0.049 0.000 1.159 2 S CA -0.353 57.875 58.200 0.048 0.000 1.000 2 S CB 1.736 64.965 63.200 0.048 0.000 1.117 2 S HN 0.196 nan 8.310 nan 0.000 0.464 3 V N 4.971 124.920 119.914 0.059 0.000 2.252 3 V HA -0.090 4.034 4.120 0.007 0.000 0.249 3 V C 1.008 177.118 176.094 0.027 0.000 1.056 3 V CA 1.718 64.043 62.300 0.042 0.000 1.022 3 V CB -0.469 31.380 31.823 0.044 0.000 0.641 3 V HN 0.694 nan 8.190 nan 0.000 0.445 4 L N -0.339 120.904 121.223 0.034 0.000 2.334 4 L HA 0.431 4.775 4.340 0.007 0.000 0.275 4 L C -0.104 176.792 176.870 0.042 0.000 1.036 4 L CA -0.105 54.747 54.840 0.020 0.000 0.807 4 L CB 1.545 43.603 42.059 -0.001 0.000 1.231 4 L HN 0.030 nan 8.230 nan 0.000 0.438 5 T N 2.234 116.812 114.554 0.041 0.000 2.779 5 T HA 0.484 4.838 4.350 0.007 0.000 0.280 5 T C -0.542 174.206 174.700 0.080 0.000 0.987 5 T CA -0.623 61.511 62.100 0.056 0.000 0.966 5 T CB 1.314 70.209 68.868 0.044 0.000 0.933 5 T HN 0.500 nan 8.240 nan 0.000 0.442 6 Q N 2.806 122.667 119.800 0.102 0.000 2.423 6 Q HA 0.501 4.845 4.340 0.007 0.000 0.278 6 Q C -2.653 173.413 176.000 0.110 0.000 1.097 6 Q CA -2.517 53.369 55.803 0.139 0.000 0.809 6 Q CB 1.778 30.640 28.738 0.206 0.000 1.391 6 Q HN 0.372 nan 8.270 nan 0.000 0.428 7 P HA 0.025 nan 4.420 nan 0.000 0.269 7 P C -2.114 175.234 177.300 0.079 0.000 1.209 7 P CA -1.009 62.133 63.100 0.071 0.000 0.776 7 P CB 0.742 32.475 31.700 0.055 0.000 0.876 8 P HA -0.094 nan 4.420 nan 0.000 0.221 8 P C 0.401 177.735 177.300 0.056 0.000 1.150 8 P CA 1.154 64.289 63.100 0.059 0.000 0.800 8 P CB 0.268 31.992 31.700 0.040 0.000 0.787 12 S N 1.616 117.286 115.700 -0.051 0.000 2.549 12 S HA 1.035 5.509 4.470 0.007 0.000 0.280 12 S C -0.635 173.943 174.600 -0.038 0.000 1.109 12 S CA -0.143 58.027 58.200 -0.050 0.000 0.905 12 S CB 2.479 65.626 63.200 -0.088 0.000 1.081 12 S HN 2.327 nan 8.310 nan 0.000 0.477 13 A N 0.715 123.524 122.820 -0.018 0.000 2.608 13 A HA 0.898 5.222 4.320 0.007 0.000 0.292 13 A C -0.539 177.053 177.584 0.012 0.000 1.066 13 A CA -0.507 51.522 52.037 -0.013 0.000 0.676 13 A CB 0.560 19.539 19.000 -0.035 0.000 1.277 13 A HN 1.925 nan 8.150 nan 0.000 0.413 14 A N 1.612 124.440 122.820 0.014 0.000 2.302 14 A HA 0.805 5.129 4.320 0.007 0.000 0.285 14 A C -2.381 175.214 177.584 0.017 0.000 1.105 14 A CA -1.632 50.423 52.037 0.030 0.000 0.816 14 A CB -0.282 18.735 19.000 0.028 0.000 1.067 14 A HN 0.604 nan 8.150 nan 0.000 0.489 15 P HA 0.131 nan 4.420 nan 0.000 0.265 15 P C 0.906 178.206 177.300 0.001 0.000 1.187 15 P CA 1.704 64.815 63.100 0.018 0.000 0.766 15 P CB 0.697 32.415 31.700 0.031 0.000 0.820 16 G N 1.463 110.254 108.800 -0.015 0.000 2.241 16 G HA2 -0.216 3.748 3.960 0.007 0.000 0.244 16 G HA3 -0.216 3.748 3.960 0.007 0.000 0.244 16 G C 0.240 175.118 174.900 -0.038 0.000 0.998 16 G CA -0.134 44.952 45.100 -0.024 0.000 0.621 16 G HN 0.603 nan 8.290 nan 0.000 0.519 17 Q N 0.303 120.079 119.800 -0.039 0.000 2.222 17 Q HA 0.610 4.954 4.340 0.007 0.000 0.211 17 Q C 0.169 176.122 176.000 -0.078 0.000 1.013 17 Q CA -0.235 55.538 55.803 -0.050 0.000 0.993 17 Q CB 0.695 29.410 28.738 -0.039 0.000 1.151 17 Q HN 0.430 nan 8.270 nan 0.000 0.544 18 K N -0.126 120.224 120.400 -0.083 0.000 2.139 18 K HA 0.711 5.035 4.320 0.007 0.000 0.243 18 K C -1.182 175.350 176.600 -0.114 0.000 0.983 18 K CA -0.695 55.525 56.287 -0.111 0.000 0.890 18 K CB 1.861 34.302 32.500 -0.098 0.000 1.090 18 K HN 0.217 nan 8.250 nan 0.000 0.445 19 V N 0.495 120.320 119.914 -0.148 0.000 3.098 19 V HA 0.476 4.600 4.120 0.007 0.000 0.294 19 V C -1.778 174.209 176.094 -0.179 0.000 1.351 19 V CA -0.390 61.823 62.300 -0.146 0.000 0.999 19 V CB 2.528 34.261 31.823 -0.151 0.000 1.104 19 V HN 1.020 nan 8.190 nan 0.000 0.438 20 T N 3.367 117.830 114.554 -0.152 0.000 2.912 20 T HA 0.790 5.144 4.350 0.007 0.000 0.299 20 T C -1.026 173.590 174.700 -0.139 0.000 1.052 20 T CA -0.548 61.451 62.100 -0.169 0.000 0.996 20 T CB 1.655 70.448 68.868 -0.124 0.000 1.070 20 T HN 0.564 nan 8.240 nan 0.000 0.465 21 I N 3.059 123.522 120.570 -0.179 0.000 2.418 21 I HA 0.409 4.583 4.170 0.007 0.000 0.287 21 I C 0.540 176.680 176.117 0.039 0.000 1.008 21 I CA -0.828 60.430 61.300 -0.070 0.000 1.104 21 I CB 2.182 40.129 38.000 -0.089 0.000 1.264 21 I HN 0.940 nan 8.210 nan 0.000 0.438 22 S N 4.534 120.311 115.700 0.130 0.000 2.672 22 S HA 0.601 5.075 4.470 0.007 0.000 0.276 22 S C -0.484 174.300 174.600 0.306 0.000 1.207 22 S CA -0.648 57.669 58.200 0.195 0.000 1.002 22 S CB 1.972 65.236 63.200 0.106 0.000 0.998 22 S HN 0.764 nan 8.310 nan 0.000 0.542 23 c N 2.034 120.796 118.600 0.270 0.000 2.620 23 c HA 0.712 5.286 4.570 0.007 0.000 0.356 23 c C -0.315 173.829 174.090 0.089 0.000 1.082 23 c CA -0.342 56.093 56.329 0.177 0.000 1.293 23 c CB 0.290 42.865 42.510 0.110 0.000 1.836 23 c HN 0.976 nan 8.230 nan 0.000 0.453 24 S N 3.634 119.368 115.700 0.057 0.000 2.475 24 S HA 0.900 5.374 4.470 0.007 0.000 0.298 24 S C 0.358 174.960 174.600 0.003 0.000 1.119 24 S CA 0.512 58.729 58.200 0.028 0.000 1.085 24 S CB 1.215 64.433 63.200 0.030 0.000 1.028 24 S HN 1.313 nan 8.310 nan 0.000 0.489 25 G N 1.704 110.494 108.800 -0.017 0.000 3.195 25 G HA2 0.567 4.531 3.960 0.007 0.000 0.217 25 G HA3 0.567 4.531 3.960 0.007 0.000 0.217 25 G C 0.315 175.193 174.900 -0.037 0.000 1.166 25 G CA 0.199 45.278 45.100 -0.034 0.000 0.812 25 G HN 1.027 nan 8.290 nan 0.000 0.617 26 S N -1.456 114.212 115.700 -0.053 0.000 3.624 26 S HA 0.130 4.604 4.470 0.007 0.000 0.244 26 S C 1.405 175.962 174.600 -0.072 0.000 1.115 26 S CA 1.431 59.601 58.200 -0.051 0.000 0.820 26 S CB -0.141 63.036 63.200 -0.039 0.000 0.964 26 S HN 1.476 nan 8.310 nan 0.000 0.508 27 N N 3.062 121.672 118.700 -0.151 0.000 2.776 27 N HA -0.356 4.388 4.740 0.007 0.000 0.168 27 N C 0.960 176.300 175.510 -0.284 0.000 0.289 27 N CA 2.219 55.135 53.050 -0.224 0.000 1.789 27 N CB -2.000 36.390 38.487 -0.162 0.000 1.284 27 N HN 0.485 nan 8.380 nan 0.000 0.405 28 I N 0.766 121.209 120.570 -0.213 0.000 2.208 28 I HA -0.164 4.010 4.170 0.007 0.000 0.245 28 I C 2.751 178.739 176.117 -0.215 0.000 1.097 28 I CA 1.847 63.020 61.300 -0.212 0.000 1.363 28 I CB -1.099 36.821 38.000 -0.134 0.000 1.051 28 I HN 0.653 nan 8.210 nan 0.000 0.413 29 G N 0.641 109.339 108.800 -0.170 0.000 2.446 29 G HA2 -0.298 3.667 3.960 0.007 0.000 0.217 29 G HA3 -0.298 3.667 3.960 0.007 0.000 0.217 29 G C 1.410 176.194 174.900 -0.193 0.000 1.168 29 G CA 1.154 46.162 45.100 -0.153 0.000 0.771 29 G HN 0.314 nan 8.290 nan 0.000 0.551 30 N N 0.183 118.754 118.700 -0.215 0.000 2.354 30 N HA 0.043 4.788 4.740 0.007 0.000 0.179 30 N C 0.825 176.143 175.510 -0.320 0.000 1.021 30 N CA 0.368 53.285 53.050 -0.221 0.000 0.887 30 N CB 0.179 38.560 38.487 -0.177 0.000 0.974 30 N HN 0.285 nan 8.380 nan 0.000 0.437 31 N N -1.264 117.143 118.700 -0.488 0.000 3.100 31 N HA 0.203 4.947 4.740 0.007 0.000 0.344 31 N C -1.094 174.041 175.510 -0.625 0.000 1.413 31 N CA -0.435 52.208 53.050 -0.678 0.000 0.752 31 N CB 0.111 37.700 38.487 -1.498 0.000 1.519 31 N HN -0.095 nan 8.380 nan 0.000 0.620 32 Y N 0.152 120.153 120.300 -0.497 0.000 2.361 32 Y HA 0.389 4.942 4.550 0.004 0.000 0.332 32 Y C 0.405 176.249 175.900 -0.093 0.000 1.101 32 Y CA -0.669 57.356 58.100 -0.124 0.000 1.137 32 Y CB 1.065 39.614 38.460 0.147 0.000 1.207 32 Y HN -0.010 nan 8.280 nan 0.000 0.463 33 V N 4.874 124.850 119.914 0.103 0.000 2.617 33 V HA 0.408 4.532 4.120 0.007 0.000 0.298 33 V C -0.090 176.072 176.094 0.114 0.000 1.048 33 V CA -0.837 61.484 62.300 0.035 0.000 0.964 33 V CB 1.352 33.151 31.823 -0.040 0.000 1.004 33 V HN 0.571 nan 8.190 nan 0.000 0.466 34 L N 2.598 123.834 121.223 0.021 0.000 2.341 34 L HA 0.617 4.961 4.340 0.007 0.000 0.267 34 L C -1.332 175.407 176.870 -0.219 0.000 1.009 34 L CA -0.389 54.462 54.840 0.019 0.000 0.819 34 L CB 2.344 44.439 42.059 0.060 0.000 1.323 34 L HN 0.583 nan 8.230 nan 0.000 0.425 35 W N 0.491 121.706 121.300 -0.142 0.000 2.785 35 W HA 0.575 5.238 4.660 0.005 0.000 0.333 35 W C -1.006 175.286 176.519 -0.378 0.000 1.062 35 W CA -0.215 57.051 57.345 -0.131 0.000 1.233 35 W CB 1.567 31.013 29.460 -0.024 0.000 1.413 35 W HN 0.165 nan 8.180 nan 0.000 0.489 36 Y N 1.356 121.539 120.300 -0.194 0.000 2.524 36 Y HA 0.425 4.979 4.550 0.008 0.000 0.344 36 Y C -0.029 175.630 175.900 -0.403 0.000 1.012 36 Y CA -1.175 56.634 58.100 -0.485 0.000 1.068 36 Y CB 2.317 40.046 38.460 -1.218 0.000 1.249 36 Y HN 0.285 nan 8.280 nan 0.000 0.468 37 Q N 2.592 122.286 119.800 -0.177 0.000 2.353 37 Q HA 0.445 4.789 4.340 0.007 0.000 0.268 37 Q C -1.672 174.119 176.000 -0.348 0.000 1.045 37 Q CA -0.853 54.686 55.803 -0.440 0.000 0.811 37 Q CB 2.080 30.593 28.738 -0.375 0.000 1.305 37 Q HN 0.799 nan 8.270 nan 0.000 0.447 38 Q N 3.473 122.986 119.800 -0.479 0.000 2.305 38 Q HA 0.435 4.779 4.340 0.007 0.000 0.271 38 Q C -1.822 173.930 176.000 -0.415 0.000 1.046 38 Q CA -0.523 55.129 55.803 -0.253 0.000 0.798 38 Q CB 1.308 30.063 28.738 0.028 0.000 1.286 38 Q HN 0.572 nan 8.270 nan 0.000 0.435 39 F N 3.134 123.077 119.950 -0.012 0.000 2.458 39 F HA 0.496 5.027 4.527 0.007 0.000 0.330 39 F C -1.881 173.929 175.800 0.016 0.000 1.082 39 F CA -2.318 55.684 58.000 0.004 0.000 0.995 39 F CB 1.193 40.199 39.000 0.010 0.000 1.170 39 F HN 0.465 nan 8.300 nan 0.000 0.478 40 P HA 0.106 nan 4.420 nan 0.000 0.260 40 P C 0.467 177.831 177.300 0.107 0.000 1.172 40 P CA 1.093 64.269 63.100 0.126 0.000 0.760 40 P CB 0.210 31.984 31.700 0.124 0.000 0.773 41 G N 1.765 110.606 108.800 0.069 0.000 2.147 41 G HA2 -0.183 3.781 3.960 0.007 0.000 0.244 41 G HA3 -0.183 3.781 3.960 0.007 0.000 0.244 41 G C 0.205 175.137 174.900 0.053 0.000 1.005 41 G CA 0.313 45.442 45.100 0.049 0.000 0.713 41 G HN 0.844 nan 8.290 nan 0.000 0.515 42 T N -3.306 111.292 114.554 0.073 0.000 2.841 42 T HA 0.887 5.241 4.350 0.007 0.000 0.296 42 T C 0.134 174.871 174.700 0.063 0.000 1.166 42 T CA 0.292 62.437 62.100 0.075 0.000 1.007 42 T CB 1.889 70.829 68.868 0.121 0.000 1.253 42 T HN 1.763 nan 8.240 nan 0.000 0.511 43 A N 1.412 124.263 122.820 0.053 0.000 2.351 43 A HA 0.694 5.018 4.320 0.007 0.000 0.257 43 A C -2.449 175.175 177.584 0.066 0.000 1.087 43 A CA -1.440 50.619 52.037 0.035 0.000 0.798 43 A CB -0.939 18.073 19.000 0.021 0.000 1.033 43 A HN 0.717 nan 8.150 nan 0.000 0.488 44 P HA 0.189 nan 4.420 nan 0.000 0.268 44 P C -0.659 176.737 177.300 0.160 0.000 1.205 44 P CA 0.086 63.247 63.100 0.101 0.000 0.771 44 P CB 0.448 32.180 31.700 0.054 0.000 0.858 45 K N 3.381 123.877 120.400 0.160 0.000 2.274 45 K HA 0.345 4.669 4.320 0.007 0.000 0.262 45 K C -0.702 175.951 176.600 0.088 0.000 0.961 45 K CA -0.986 55.379 56.287 0.130 0.000 0.833 45 K CB 0.618 33.168 32.500 0.083 0.000 1.102 45 K HN 0.247 nan 8.250 nan 0.000 0.436 46 L N 5.762 126.994 121.223 0.014 0.000 2.534 46 L HA 0.029 4.373 4.340 0.007 0.000 0.271 46 L C 0.098 176.867 176.870 -0.169 0.000 1.178 46 L CA 0.726 55.414 54.840 -0.254 0.000 0.907 46 L CB 0.286 42.228 42.059 -0.195 0.000 1.164 46 L HN 0.908 nan 8.230 nan 0.000 0.482 47 L N 5.221 126.328 121.223 -0.194 0.000 2.445 47 L HA 0.360 4.704 4.340 0.007 0.000 0.207 47 L C 0.199 177.048 176.870 -0.035 0.000 1.053 47 L CA 0.199 54.954 54.840 -0.141 0.000 0.841 47 L CB 0.360 42.354 42.059 -0.109 0.000 1.074 47 L HN 0.519 nan 8.230 nan 0.000 0.479 48 I N -1.289 119.310 120.570 0.049 0.000 2.827 48 I HA 0.247 4.421 4.170 0.007 0.000 0.298 48 I C -1.514 174.718 176.117 0.190 0.000 1.235 48 I CA -0.852 60.523 61.300 0.126 0.000 1.021 48 I CB 2.568 40.678 38.000 0.183 0.000 1.259 48 I HN -0.084 nan 8.210 nan 0.000 0.427 49 Y N 1.466 121.809 120.300 0.072 0.000 2.615 49 Y HA 0.727 5.280 4.550 0.006 0.000 0.341 49 Y C 0.552 176.535 175.900 0.138 0.000 1.089 49 Y CA -1.138 57.015 58.100 0.089 0.000 1.049 49 Y CB 1.212 39.697 38.460 0.042 0.000 1.296 49 Y HN 0.740 nan 8.280 nan 0.000 0.470 50 G N 2.832 111.773 108.800 0.235 0.000 2.283 50 G HA2 -0.345 3.619 3.960 0.007 0.000 0.280 50 G HA3 -0.345 3.619 3.960 0.007 0.000 0.280 50 G C 0.338 175.376 174.900 0.231 0.000 1.029 50 G CA 0.804 46.026 45.100 0.202 0.000 0.840 50 G HN 1.192 nan 8.290 nan 0.000 0.505 51 N N -1.356 117.480 118.700 0.227 0.000 1.910 51 N HA -0.262 4.482 4.740 0.007 0.000 0.214 51 N C 1.078 176.660 175.510 0.120 0.000 1.113 51 N CA 2.737 55.891 53.050 0.174 0.000 3.595 51 N CB -1.350 37.215 38.487 0.130 0.000 0.733 51 N HN 1.234 nan 8.380 nan 0.000 0.352 52 N N 0.035 118.747 118.700 0.021 0.000 2.167 52 N HA 0.161 4.905 4.740 0.007 0.000 0.234 52 N C -0.688 174.750 175.510 -0.121 0.000 1.312 52 N CA -0.042 52.993 53.050 -0.024 0.000 0.861 52 N CB 0.484 38.966 38.487 -0.008 0.000 1.217 52 N HN 0.232 nan 8.380 nan 0.000 0.504 53 K N 0.759 120.973 120.400 -0.311 0.000 2.130 53 K HA 0.420 4.744 4.320 0.007 0.000 0.268 53 K C -0.308 176.072 176.600 -0.367 0.000 0.983 53 K CA -0.492 55.504 56.287 -0.485 0.000 0.893 53 K CB 1.768 33.663 32.500 -1.009 0.000 1.066 53 K HN 0.023 nan 8.250 nan 0.000 0.450 54 R N 2.576 123.016 120.500 -0.099 0.000 2.393 54 R HA 0.311 4.655 4.340 0.007 0.000 0.310 54 R C -2.408 174.011 176.300 0.199 0.000 0.968 54 R CA -1.931 54.206 56.100 0.061 0.000 0.867 54 R CB 1.103 31.434 30.300 0.051 0.000 1.124 54 R HN 0.379 nan 8.270 nan 0.000 0.450 55 P HA -0.001 nan 4.420 nan 0.000 0.274 55 P C -0.476 176.875 177.300 0.085 0.000 1.231 55 P CA -0.377 62.823 63.100 0.167 0.000 0.790 55 P CB 0.918 32.662 31.700 0.072 0.000 0.951 56 S N 1.336 117.075 115.700 0.064 0.000 2.563 56 S HA 0.272 4.746 4.470 0.007 0.000 0.294 56 S C 1.422 176.041 174.600 0.032 0.000 1.279 56 S CA 1.224 59.450 58.200 0.045 0.000 1.069 56 S CB -1.200 62.019 63.200 0.032 0.000 0.828 56 S HN 0.873 nan 8.310 nan 0.000 0.497 57 G N 4.077 112.899 108.800 0.035 0.000 2.284 57 G HA2 -0.190 3.774 3.960 0.007 0.000 0.216 57 G HA3 -0.190 3.774 3.960 0.007 0.000 0.216 57 G C 0.061 174.981 174.900 0.035 0.000 1.009 57 G CA -0.041 45.078 45.100 0.031 0.000 0.625 57 G HN 0.706 nan 8.290 nan 0.000 0.501 58 I N 4.250 124.835 120.570 0.024 0.000 2.379 58 I HA 0.291 4.465 4.170 0.007 0.000 0.290 58 I C -1.374 174.804 176.117 0.101 0.000 1.063 58 I CA -2.671 58.633 61.300 0.006 0.000 1.351 58 I CB 0.190 38.154 38.000 -0.061 0.000 1.410 58 I HN 0.083 nan 8.210 nan 0.000 0.505 59 P HA 0.075 nan 4.420 nan 0.000 0.272 59 P C 0.036 177.471 177.300 0.226 0.000 1.223 59 P CA -0.218 62.999 63.100 0.196 0.000 0.784 59 P CB 0.746 32.572 31.700 0.211 0.000 0.923 60 D N 0.869 121.342 120.400 0.121 0.000 2.390 60 D HA -0.113 4.532 4.640 0.007 0.000 0.235 60 D C 1.266 177.588 176.300 0.038 0.000 1.040 60 D CA 0.568 54.618 54.000 0.084 0.000 0.923 60 D CB -0.427 40.397 40.800 0.040 0.000 0.886 60 D HN 0.299 nan 8.370 nan 0.000 0.532 61 R N -0.708 119.798 120.500 0.011 0.000 2.235 61 R HA 0.075 4.419 4.340 0.007 0.000 0.213 61 R C -0.111 175.999 176.300 -0.317 0.000 1.059 61 R CA 0.331 56.324 56.100 -0.178 0.000 0.997 61 R CB -0.130 30.001 30.300 -0.282 0.000 0.884 61 R HN 0.220 nan 8.270 nan 0.000 0.462 62 F N 0.663 120.579 119.950 -0.056 0.000 2.408 62 F HA 0.218 4.748 4.527 0.006 0.000 0.344 62 F C 0.575 176.313 175.800 -0.104 0.000 1.112 62 F CA -0.572 57.372 58.000 -0.093 0.000 1.096 62 F CB 1.566 40.530 39.000 -0.060 0.000 1.129 62 F HN -0.145 nan 8.300 nan 0.000 0.486 63 S N 1.245 116.944 115.700 -0.003 0.000 2.588 63 S HA 0.960 5.434 4.470 0.007 0.000 0.275 63 S C -0.694 173.833 174.600 -0.122 0.000 1.130 63 S CA -0.866 57.305 58.200 -0.048 0.000 0.855 63 S CB 1.896 65.055 63.200 -0.067 0.000 1.116 63 S HN 0.949 nan 8.310 nan 0.000 0.472 64 G N 0.197 108.948 108.800 -0.082 0.000 2.612 64 G HA2 0.732 4.696 3.960 0.007 0.000 0.298 64 G HA3 0.732 4.696 3.960 0.007 0.000 0.298 64 G C -0.955 173.947 174.900 0.003 0.000 1.336 64 G CA -0.496 44.559 45.100 -0.075 0.000 0.953 64 G HN 1.583 nan 8.290 nan 0.000 0.482 65 S N -0.107 115.621 115.700 0.047 0.000 2.579 65 S HA 0.793 5.267 4.470 0.007 0.000 0.272 65 S C -1.208 173.447 174.600 0.092 0.000 1.141 65 S CA -0.958 57.272 58.200 0.049 0.000 0.843 65 S CB 2.565 65.770 63.200 0.010 0.000 1.122 65 S HN 0.853 nan 8.310 nan 0.000 0.468 66 K N 0.865 121.295 120.400 0.051 0.000 2.482 66 K HA 0.613 4.937 4.320 0.007 0.000 0.251 66 K C -1.693 174.905 176.600 -0.004 0.000 0.936 66 K CA -0.474 55.833 56.287 0.033 0.000 0.791 66 K CB 1.947 34.447 32.500 0.000 0.000 1.213 66 K HN 0.705 nan 8.250 nan 0.000 0.428 67 S N 2.353 118.050 115.700 -0.005 0.000 2.746 67 S HA 0.536 5.011 4.470 0.007 0.000 0.273 67 S C 0.176 174.760 174.600 -0.027 0.000 1.172 67 S CA -0.100 58.090 58.200 -0.017 0.000 1.116 67 S CB 1.255 64.451 63.200 -0.007 0.000 1.057 67 S HN 1.123 nan 8.310 nan 0.000 0.483 68 G N 3.189 111.962 108.800 -0.045 0.000 2.595 68 G HA2 -0.353 3.611 3.960 0.007 0.000 0.297 68 G HA3 -0.353 3.611 3.960 0.007 0.000 0.297 68 G C 0.773 175.636 174.900 -0.062 0.000 1.181 68 G CA 0.746 45.816 45.100 -0.050 0.000 0.963 68 G HN 1.355 nan 8.290 nan 0.000 0.541 69 T N -1.907 112.618 114.554 -0.048 0.000 3.174 69 T HA 0.665 5.019 4.350 0.007 0.000 0.269 69 T C 0.372 175.051 174.700 -0.033 0.000 1.017 69 T CA 1.028 63.095 62.100 -0.054 0.000 0.899 69 T CB 0.348 69.188 68.868 -0.048 0.000 1.077 69 T HN 0.968 nan 8.240 nan 0.000 0.552 70 S N 0.813 116.504 115.700 -0.015 0.000 2.542 70 S HA 0.868 5.342 4.470 0.007 0.000 0.293 70 S C -0.642 173.989 174.600 0.050 0.000 1.089 70 S CA -0.819 57.393 58.200 0.021 0.000 0.961 70 S CB 1.830 65.047 63.200 0.028 0.000 1.062 70 S HN 0.728 nan 8.310 nan 0.000 0.483 71 A N 1.613 124.504 122.820 0.119 0.000 2.454 71 A HA 0.914 5.239 4.320 0.007 0.000 0.302 71 A C -0.658 177.147 177.584 0.367 0.000 1.079 71 A CA -0.694 51.480 52.037 0.227 0.000 0.731 71 A CB 1.654 20.799 19.000 0.242 0.000 1.299 71 A HN 0.614 nan 8.150 nan 0.000 0.413 72 T N 0.884 115.628 114.554 0.318 0.000 2.909 72 T HA 0.584 4.938 4.350 0.007 0.000 0.299 72 T C -1.426 173.133 174.700 -0.235 0.000 1.073 72 T CA -0.321 61.850 62.100 0.118 0.000 0.999 72 T CB 1.445 70.319 68.868 0.010 0.000 1.098 72 T HN 0.878 nan 8.240 nan 0.000 0.477 73 L N 1.964 122.782 121.223 -0.675 0.000 2.362 73 L HA 0.871 5.215 4.340 0.007 0.000 0.275 73 L C -0.081 176.476 176.870 -0.521 0.000 0.998 73 L CA 0.017 54.285 54.840 -0.952 0.000 0.820 73 L CB 1.343 42.335 42.059 -1.778 0.000 1.270 73 L HN 0.795 nan 8.230 nan 0.000 0.415 74 G N 5.278 113.856 108.800 -0.369 0.000 2.453 74 G HA2 0.740 4.704 3.960 0.007 0.000 0.323 74 G HA3 0.740 4.704 3.960 0.007 0.000 0.323 74 G C -1.302 173.409 174.900 -0.314 0.000 1.198 74 G CA -0.535 44.394 45.100 -0.285 0.000 0.959 74 G HN 0.613 nan 8.290 nan 0.000 0.482 75 I N 1.267 121.632 120.570 -0.342 0.000 2.548 75 I HA 0.329 4.503 4.170 0.007 0.000 0.287 75 I C 0.013 175.926 176.117 -0.340 0.000 1.103 75 I CA -0.742 60.273 61.300 -0.475 0.000 1.049 75 I CB 2.629 40.295 38.000 -0.556 0.000 1.232 75 I HN 0.643 nan 8.210 nan 0.000 0.429 76 T N 0.831 115.192 114.554 -0.322 0.000 2.940 76 T HA 0.653 5.007 4.350 0.007 0.000 0.288 76 T C 0.740 175.325 174.700 -0.192 0.000 1.033 76 T CA -0.139 61.837 62.100 -0.208 0.000 1.033 76 T CB 1.800 70.577 68.868 -0.152 0.000 1.079 76 T HN 1.108 nan 8.240 nan 0.000 0.496 77 G N 1.493 110.218 108.800 -0.125 0.000 2.350 77 G HA2 -0.190 3.774 3.960 0.007 0.000 0.298 77 G HA3 -0.190 3.774 3.960 0.007 0.000 0.298 77 G C 0.029 174.874 174.900 -0.092 0.000 1.037 77 G CA 0.028 45.073 45.100 -0.091 0.000 1.074 77 G HN 0.976 nan 8.290 nan 0.000 0.511 78 L N -0.469 120.699 121.223 -0.092 0.000 2.559 78 L HA 0.086 4.430 4.340 0.007 0.000 0.282 78 L C 1.073 177.936 176.870 -0.011 0.000 1.232 78 L CA 0.845 55.646 54.840 -0.065 0.000 0.885 78 L CB 0.349 42.379 42.059 -0.049 0.000 1.131 78 L HN 0.474 nan 8.230 nan 0.000 0.498 79 Q N 0.547 120.362 119.800 0.025 0.000 2.394 79 Q HA 0.197 4.541 4.340 0.007 0.000 0.273 79 Q C 0.938 176.996 176.000 0.098 0.000 1.089 79 Q CA -0.284 55.553 55.803 0.058 0.000 0.812 79 Q CB 2.133 30.912 28.738 0.069 0.000 1.353 79 Q HN 0.786 nan 8.270 nan 0.000 0.438 80 T N -1.872 112.739 114.554 0.095 0.000 2.778 80 T HA -0.191 4.163 4.350 0.007 0.000 0.269 80 T C 1.640 176.437 174.700 0.162 0.000 1.050 80 T CA 1.557 63.730 62.100 0.120 0.000 1.137 80 T CB -0.440 68.486 68.868 0.096 0.000 0.860 80 T HN 0.843 nan 8.240 nan 0.000 0.468 81 G N 1.017 109.908 108.800 0.153 0.000 2.625 81 G HA2 -0.078 3.886 3.960 0.007 0.000 0.214 81 G HA3 -0.078 3.886 3.960 0.007 0.000 0.214 81 G C 1.097 176.207 174.900 0.350 0.000 1.132 81 G CA 0.582 45.797 45.100 0.192 0.000 0.782 81 G HN 0.497 nan 8.290 nan 0.000 0.538 82 D N -0.045 120.549 120.400 0.324 0.000 2.340 82 D HA 0.019 4.663 4.640 0.007 0.000 0.220 82 D C 0.849 177.394 176.300 0.409 0.000 1.039 82 D CA 0.019 54.268 54.000 0.415 0.000 0.866 82 D CB 0.249 41.219 40.800 0.284 0.000 0.913 82 D HN 0.464 nan 8.370 nan 0.000 0.523 83 E N 0.879 121.288 120.200 0.348 0.000 2.292 83 E HA 0.293 4.647 4.350 0.007 0.000 0.265 83 E C -0.488 176.252 176.600 0.234 0.000 1.093 83 E CA -0.277 56.296 56.400 0.289 0.000 0.922 83 E CB 0.244 30.098 29.700 0.256 0.000 1.001 83 E HN 0.122 nan 8.360 nan 0.000 0.444 84 A N 4.562 127.433 122.820 0.084 0.000 2.457 84 A HA 0.292 4.616 4.320 0.007 0.000 0.305 84 A C -1.518 175.937 177.584 -0.216 0.000 1.110 84 A CA -0.902 50.987 52.037 -0.247 0.000 0.616 84 A CB 0.951 19.335 19.000 -1.027 0.000 1.371 84 A HN 0.591 nan 8.150 nan 0.000 0.525 85 D N -0.121 120.073 120.400 -0.343 0.000 2.175 85 D HA 0.596 5.240 4.640 0.007 0.000 0.248 85 D C -1.609 174.477 176.300 -0.357 0.000 1.047 85 D CA 0.726 54.645 54.000 -0.135 0.000 0.883 85 D CB 1.149 41.955 40.800 0.009 0.000 1.180 85 D HN 0.363 nan 8.370 nan 0.000 0.438 86 Y N 1.252 121.670 120.300 0.197 0.000 2.346 86 Y HA 0.345 4.899 4.550 0.007 0.000 0.332 86 Y C -0.251 175.910 175.900 0.435 0.000 0.985 86 Y CA -1.160 57.090 58.100 0.250 0.000 1.112 86 Y CB 1.201 39.794 38.460 0.221 0.000 1.170 86 Y HN 0.195 nan 8.280 nan 0.000 0.447 87 F N 0.987 121.187 119.950 0.417 0.000 2.576 87 F HA 0.858 5.389 4.527 0.007 0.000 0.313 87 F C -0.483 175.408 175.800 0.151 0.000 1.078 87 F CA -1.871 56.300 58.000 0.286 0.000 0.921 87 F CB 0.373 39.477 39.000 0.172 0.000 1.232 87 F HN 0.513 nan 8.300 nan 0.000 0.459 88 c N 1.372 119.913 118.600 -0.098 0.000 2.335 88 c HA 1.026 5.600 4.570 0.007 0.000 0.363 88 c C 0.049 174.112 174.090 -0.044 0.000 1.198 88 c CA -0.127 55.811 56.329 -0.651 0.000 2.279 88 c CB 0.452 42.216 42.510 -1.244 0.000 2.334 88 c HN 1.408 nan 8.230 nan 0.000 0.559 89 A N 1.051 123.811 122.820 -0.101 0.000 2.612 89 A HA 0.959 5.283 4.320 0.007 0.000 0.293 89 A C -0.352 177.263 177.584 0.053 0.000 1.075 89 A CA -0.173 51.873 52.037 0.016 0.000 0.680 89 A CB 1.285 20.413 19.000 0.214 0.000 1.279 89 A HN 1.271 nan 8.150 nan 0.000 0.411 90 T N -1.170 113.442 114.554 0.096 0.000 2.647 90 T HA 0.712 5.066 4.350 0.007 0.000 0.302 90 T C -1.362 173.500 174.700 0.271 0.000 1.389 90 T CA -0.032 62.150 62.100 0.137 0.000 1.037 90 T CB 0.417 69.152 68.868 -0.221 0.000 1.755 90 T HN 1.732 nan 8.240 nan 0.000 0.467 91 W N 0.108 121.348 121.300 -0.099 0.000 3.031 91 W HA 0.801 5.464 4.660 0.005 0.000 0.337 91 W C -1.585 174.850 176.519 -0.140 0.000 1.187 91 W CA -0.833 56.384 57.345 -0.214 0.000 1.166 91 W CB 0.575 29.736 29.460 -0.498 0.000 1.437 91 W HN 0.658 nan 8.180 nan 0.000 0.551 92 D N 0.647 121.075 120.400 0.045 0.000 2.256 92 D HA 0.260 4.904 4.640 0.007 0.000 0.250 92 D C 0.945 177.276 176.300 0.051 0.000 1.093 92 D CA -0.273 53.715 54.000 -0.020 0.000 0.882 92 D CB 1.645 42.449 40.800 0.008 0.000 1.185 92 D HN 0.462 nan 8.370 nan 0.000 0.437 93 S N 1.696 117.387 115.700 -0.014 0.000 2.840 93 S HA 0.176 4.650 4.470 0.007 0.000 0.235 93 S C 1.465 176.086 174.600 0.035 0.000 0.968 93 S CA -0.200 58.026 58.200 0.043 0.000 1.026 93 S CB 0.295 63.490 63.200 -0.009 0.000 0.788 93 S HN 0.512 nan 8.310 nan 0.000 0.487 94 G N 1.098 109.916 108.800 0.031 0.000 2.471 94 G HA2 0.389 4.353 3.960 0.007 0.000 0.211 94 G HA3 0.389 4.353 3.960 0.007 0.000 0.211 94 G C -0.593 174.320 174.900 0.022 0.000 1.194 94 G CA 0.221 45.333 45.100 0.020 0.000 0.816 94 G HN 0.575 nan 8.290 nan 0.000 0.545 95 D N -3.185 117.231 120.400 0.027 0.000 10.734 95 D HA -0.092 4.553 4.640 0.007 0.000 0.299 95 D C -1.259 175.101 176.300 0.099 0.000 3.131 95 D CA -0.136 53.909 54.000 0.074 0.000 2.885 95 D CB -0.744 40.110 40.800 0.091 0.000 1.199 95 D HN 0.373 nan 8.370 nan 0.000 0.939 96 W N 1.408 122.747 121.300 0.065 0.000 2.287 96 W HA 0.510 5.174 4.660 0.007 0.000 0.313 96 W C 0.520 176.882 176.519 -0.261 0.000 1.267 96 W CA -0.445 56.869 57.345 -0.052 0.000 1.201 96 W CB 1.069 30.529 29.460 0.000 0.000 1.196 96 W HN 0.369 nan 8.180 nan 0.000 0.536 97 V N 1.700 121.511 119.914 -0.172 0.000 2.815 97 V HA 0.700 4.824 4.120 0.007 0.000 0.314 97 V C -0.906 174.834 176.094 -0.590 0.000 1.064 97 V CA -1.387 60.772 62.300 -0.236 0.000 0.952 97 V CB 1.528 33.313 31.823 -0.064 0.000 1.020 97 V HN 0.388 nan 8.190 nan 0.000 0.439 98 F N 0.621 120.631 119.950 0.100 0.000 2.611 98 F HA 0.883 5.415 4.527 0.007 0.000 0.324 98 F C 0.899 176.723 175.800 0.039 0.000 1.061 98 F CA -0.319 57.728 58.000 0.077 0.000 0.954 98 F CB 2.120 41.111 39.000 -0.015 0.000 1.301 98 F HN 0.892 nan 8.300 nan 0.000 0.482 99 G N -0.444 108.508 108.800 0.254 0.000 2.477 99 G HA2 0.433 4.398 3.960 0.007 0.000 0.304 99 G HA3 0.433 4.398 3.960 0.007 0.000 0.304 99 G C 0.765 175.747 174.900 0.136 0.000 1.175 99 G CA -0.367 44.828 45.100 0.158 0.000 0.907 99 G HN 0.949 nan 8.290 nan 0.000 0.509 100 G N -1.142 107.718 108.800 0.099 0.000 2.679 100 G HA2 0.456 4.420 3.960 0.007 0.000 0.212 100 G HA3 0.456 4.420 3.960 0.007 0.000 0.212 100 G C 1.018 175.958 174.900 0.067 0.000 1.137 100 G CA 0.940 46.073 45.100 0.055 0.000 0.787 100 G HN 1.957 nan 8.290 nan 0.000 0.534 101 G N -1.613 107.284 108.800 0.162 0.000 2.721 101 G HA2 0.096 4.060 3.960 0.007 0.000 0.686 101 G HA3 0.096 4.060 3.960 0.007 0.000 0.686 101 G C -0.508 174.516 174.900 0.207 0.000 1.236 101 G CA -0.333 44.909 45.100 0.236 0.000 0.786 101 G HN 0.607 nan 8.290 nan 0.000 0.616 102 T N 1.938 116.650 114.554 0.264 0.000 2.812 102 T HA 0.534 4.888 4.350 0.007 0.000 0.282 102 T C 0.177 175.002 174.700 0.208 0.000 0.990 102 T CA -0.591 61.633 62.100 0.205 0.000 0.960 102 T CB 1.658 70.656 68.868 0.215 0.000 0.948 102 T HN 0.774 nan 8.240 nan 0.000 0.438 103 K N 3.398 123.876 120.400 0.131 0.000 2.316 103 K HA 0.419 4.743 4.320 0.007 0.000 0.289 103 K C -0.850 175.817 176.600 0.111 0.000 1.070 103 K CA -0.776 55.579 56.287 0.114 0.000 0.928 103 K CB 0.012 32.541 32.500 0.049 0.000 1.039 103 K HN 0.405 nan 8.250 nan 0.000 0.480 104 L N 4.686 126.017 121.223 0.180 0.000 2.264 104 L HA 0.459 4.803 4.340 0.007 0.000 0.289 104 L C -0.390 176.548 176.870 0.113 0.000 1.044 104 L CA 0.504 55.426 54.840 0.136 0.000 0.807 104 L CB 1.216 43.379 42.059 0.174 0.000 1.192 104 L HN 0.810 nan 8.230 nan 0.000 0.425 105 T N 4.431 119.010 114.554 0.043 0.000 2.849 105 T HA 0.593 4.947 4.350 0.007 0.000 0.272 105 T C -0.595 174.141 174.700 0.060 0.000 1.046 105 T CA -0.577 61.547 62.100 0.042 0.000 0.983 105 T CB 0.668 69.484 68.868 -0.086 0.000 1.721 105 T HN 0.454 nan 8.240 nan 0.000 0.594 106 L N 1.792 123.108 121.223 0.156 0.000 2.372 106 L HA 0.423 4.767 4.340 0.007 0.000 0.273 106 L C 0.223 177.220 176.870 0.213 0.000 0.989 106 L CA -0.516 54.472 54.840 0.247 0.000 0.841 106 L CB 1.768 43.928 42.059 0.168 0.000 1.225 106 L HN 0.752 nan 8.230 nan 0.000 0.414 107 S N 1.178 117.025 115.700 0.246 0.000 2.730 107 S HA 0.274 4.748 4.470 0.007 0.000 0.244 107 S C -0.085 174.514 174.600 -0.003 0.000 1.022 107 S CA -0.470 57.789 58.200 0.099 0.000 1.014 107 S CB 0.277 63.530 63.200 0.089 0.000 0.963 107 S HN 0.717 nan 8.310 nan 0.000 0.540 108 Q N -0.244 119.555 119.800 -0.002 0.000 2.702 108 Q HA 0.495 4.839 4.340 0.007 0.000 0.289 108 Q C -3.390 172.634 176.000 0.040 0.000 0.923 108 Q CA -1.826 53.925 55.803 -0.088 0.000 0.787 108 Q CB 0.174 28.722 28.738 -0.317 0.000 1.476 108 Q HN 0.054 nan 8.270 nan 0.000 0.402 109 P HA 0.084 nan 4.420 nan 0.000 0.271 109 P C -0.938 176.486 177.300 0.207 0.000 1.216 109 P CA -0.004 63.162 63.100 0.109 0.000 0.771 109 P CB 0.689 32.427 31.700 0.063 0.000 0.864 110 K N 1.493 122.047 120.400 0.257 0.000 2.489 110 K HA 0.336 4.660 4.320 0.007 0.000 0.278 110 K C 0.292 177.059 176.600 0.279 0.000 1.000 110 K CA 0.110 56.596 56.287 0.332 0.000 1.012 110 K CB 0.253 32.883 32.500 0.217 0.000 0.903 110 K HN 0.536 nan 8.250 nan 0.000 0.485 111 A N 2.083 125.110 122.820 0.344 0.000 2.330 111 A HA 0.604 4.928 4.320 0.007 0.000 0.313 111 A C -0.434 177.259 177.584 0.180 0.000 1.124 111 A CA -0.761 51.412 52.037 0.227 0.000 0.774 111 A CB 1.308 20.421 19.000 0.187 0.000 1.198 111 A HN 0.754 nan 8.150 nan 0.000 0.465 112 A N 3.895 126.784 122.820 0.115 0.000 2.386 112 A HA 0.688 5.013 4.320 0.007 0.000 0.248 112 A C -2.206 175.362 177.584 -0.025 0.000 1.082 112 A CA -1.194 50.864 52.037 0.034 0.000 0.789 112 A CB -0.249 18.785 19.000 0.056 0.000 1.025 112 A HN 0.638 nan 8.150 nan 0.000 0.490 113 P HA 0.270 nan 4.420 nan 0.000 0.281 113 P C -0.607 176.685 177.300 -0.014 0.000 1.249 113 P CA -0.275 62.806 63.100 -0.032 0.000 0.810 113 P CB 1.272 32.806 31.700 -0.275 0.000 1.008 114 S N 0.554 116.278 115.700 0.039 0.000 2.508 114 S HA 0.433 4.907 4.470 0.007 0.000 0.284 114 S C -0.129 174.464 174.600 -0.012 0.000 1.192 114 S CA -0.516 57.690 58.200 0.010 0.000 1.070 114 S CB 0.638 63.855 63.200 0.029 0.000 1.004 114 S HN 0.226 nan 8.310 nan 0.000 0.493 115 V N 3.305 123.188 119.914 -0.052 0.000 2.531 115 V HA 0.524 4.648 4.120 0.007 0.000 0.301 115 V C -0.295 175.734 176.094 -0.109 0.000 1.034 115 V CA -0.605 61.644 62.300 -0.084 0.000 0.865 115 V CB 2.126 33.874 31.823 -0.124 0.000 0.995 115 V HN 0.883 nan 8.190 nan 0.000 0.424 116 T N 5.920 120.400 114.554 -0.124 0.000 2.812 116 T HA 0.601 4.955 4.350 0.007 0.000 0.282 116 T C -0.942 173.593 174.700 -0.274 0.000 0.990 116 T CA -0.299 61.657 62.100 -0.239 0.000 0.960 116 T CB 1.454 70.169 68.868 -0.254 0.000 0.948 116 T HN 0.418 nan 8.240 nan 0.000 0.438 117 L N 4.431 125.456 121.223 -0.330 0.000 2.319 117 L HA 0.701 5.045 4.340 0.007 0.000 0.281 117 L C -1.706 175.008 176.870 -0.260 0.000 1.005 117 L CA -0.594 54.136 54.840 -0.183 0.000 0.828 117 L CB 0.184 42.198 42.059 -0.074 0.000 1.227 117 L HN 0.492 nan 8.230 nan 0.000 0.415 118 F N 6.805 126.771 119.950 0.027 0.000 2.443 118 F HA 0.671 5.202 4.527 0.007 0.000 0.335 118 F C -1.872 173.901 175.800 -0.045 0.000 1.104 118 F CA -1.696 56.304 58.000 -0.000 0.000 1.013 118 F CB 1.289 40.279 39.000 -0.017 0.000 1.136 118 F HN 0.433 nan 8.300 nan 0.000 0.470 119 P HA 0.294 nan 4.420 nan 0.000 0.278 119 P C -2.795 174.322 177.300 -0.305 0.000 1.266 119 P CA -1.986 60.994 63.100 -0.200 0.000 0.807 119 P CB 0.447 32.121 31.700 -0.043 0.000 1.094 120 P HA 0.029 nan 4.420 nan 0.000 0.268 120 P C 0.315 177.455 177.300 -0.267 0.000 1.205 120 P CA 0.292 63.109 63.100 -0.470 0.000 0.771 120 P CB 0.089 31.370 31.700 -0.698 0.000 0.858 121 S N 0.852 116.458 115.700 -0.157 0.000 2.593 121 S HA 0.077 4.551 4.470 0.007 0.000 0.269 121 S C 1.553 176.113 174.600 -0.066 0.000 1.334 121 S CA -0.006 58.143 58.200 -0.084 0.000 1.015 121 S CB 0.816 63.972 63.200 -0.072 0.000 0.912 121 S HN 0.377 nan 8.310 nan 0.000 0.541 122 S N 0.812 116.500 115.700 -0.021 0.000 2.399 122 S HA -0.132 4.342 4.470 0.007 0.000 0.231 122 S C 1.657 176.251 174.600 -0.009 0.000 1.022 122 S CA 1.488 59.690 58.200 0.003 0.000 0.983 122 S CB -0.694 62.520 63.200 0.024 0.000 0.803 122 S HN 0.815 nan 8.310 nan 0.000 0.480 123 E N 0.314 120.501 120.200 -0.021 0.000 2.106 123 E HA -0.158 4.197 4.350 0.007 0.000 0.192 123 E C 2.105 178.686 176.600 -0.032 0.000 0.984 123 E CA 1.091 57.477 56.400 -0.023 0.000 0.806 123 E CB -0.124 29.560 29.700 -0.026 0.000 0.750 123 E HN 0.680 nan 8.360 nan 0.000 0.458 124 E N 1.009 121.179 120.200 -0.050 0.000 2.072 124 E HA -0.168 4.186 4.350 0.007 0.000 0.191 124 E C 2.171 178.740 176.600 -0.052 0.000 0.985 124 E CA 0.536 56.900 56.400 -0.061 0.000 0.801 124 E CB 0.027 29.672 29.700 -0.090 0.000 0.750 124 E HN 0.181 nan 8.360 nan 0.000 0.452 125 L N 0.688 121.882 121.223 -0.049 0.000 2.042 125 L HA -0.246 4.098 4.340 0.007 0.000 0.210 125 L C 2.570 179.440 176.870 0.001 0.000 1.076 125 L CA 1.479 56.308 54.840 -0.019 0.000 0.749 125 L CB -0.453 41.614 42.059 0.014 0.000 0.893 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 Q N -0.474 119.326 119.800 0.000 0.000 2.500 126 Q HA -0.056 4.288 4.340 0.007 0.000 0.213 126 Q C 1.725 177.723 176.000 -0.003 0.000 0.974 126 Q CA 0.892 56.698 55.803 0.004 0.000 0.918 126 Q CB -0.037 28.704 28.738 0.004 0.000 0.980 126 Q HN 0.516 nan 8.270 nan 0.000 0.505 127 A N 0.965 123.778 122.820 -0.013 0.000 2.379 127 A HA 0.080 4.404 4.320 0.007 0.000 0.236 127 A C 0.468 178.042 177.584 -0.016 0.000 1.272 127 A CA 0.007 52.033 52.037 -0.017 0.000 0.886 127 A CB -0.002 18.982 19.000 -0.026 0.000 0.962 127 A HN 0.420 nan 8.150 nan 0.000 0.504 128 N N -0.965 117.730 118.700 -0.008 0.000 2.776 128 N HA -0.157 4.587 4.740 0.007 0.000 0.249 128 N C -0.553 174.949 175.510 -0.013 0.000 1.111 128 N CA 1.584 54.633 53.050 -0.003 0.000 0.711 128 N CB -1.414 37.072 38.487 -0.001 0.000 1.065 128 N HN 0.693 nan 8.380 nan 0.000 0.556 129 K N -0.705 119.678 120.400 -0.027 0.000 2.480 129 K HA 0.880 5.204 4.320 0.007 0.000 0.258 129 K C -1.288 175.266 176.600 -0.076 0.000 0.990 129 K CA -0.398 55.860 56.287 -0.047 0.000 0.857 129 K CB 2.081 34.547 32.500 -0.056 0.000 1.384 129 K HN 0.150 nan 8.250 nan 0.000 0.446 130 A N 1.117 123.873 122.820 -0.107 0.000 2.456 130 A HA 0.552 4.876 4.320 0.007 0.000 0.288 130 A C -1.283 176.173 177.584 -0.213 0.000 1.042 130 A CA -0.588 51.334 52.037 -0.192 0.000 0.738 130 A CB 1.449 20.333 19.000 -0.194 0.000 1.266 130 A HN 0.461 nan 8.150 nan 0.000 0.407 131 T N 2.824 117.242 114.554 -0.227 0.000 2.841 131 T HA 0.566 4.920 4.350 0.007 0.000 0.285 131 T C -0.740 173.844 174.700 -0.194 0.000 0.991 131 T CA -0.323 61.675 62.100 -0.170 0.000 0.966 131 T CB 0.934 69.769 68.868 -0.055 0.000 0.962 131 T HN 0.404 nan 8.240 nan 0.000 0.438 132 L N 3.242 124.334 121.223 -0.219 0.000 2.307 132 L HA 0.588 4.932 4.340 0.007 0.000 0.282 132 L C -0.282 176.602 176.870 0.024 0.000 1.051 132 L CA -0.441 54.318 54.840 -0.134 0.000 0.804 132 L CB 1.487 43.456 42.059 -0.149 0.000 1.197 132 L HN 0.404 nan 8.230 nan 0.000 0.431 133 V N 2.185 122.177 119.914 0.129 0.000 2.378 133 V HA 0.309 4.434 4.120 0.007 0.000 0.288 133 V C -0.516 175.675 176.094 0.162 0.000 1.016 133 V CA -0.607 61.729 62.300 0.059 0.000 0.840 133 V CB 1.607 33.477 31.823 0.079 0.000 0.994 133 V HN 0.858 nan 8.190 nan 0.000 0.431 134 c N 7.650 126.317 118.600 0.112 0.000 2.271 134 c HA 0.658 5.232 4.570 0.007 0.000 0.323 134 c C -0.200 173.869 174.090 -0.035 0.000 1.245 134 c CA -0.579 55.771 56.329 0.035 0.000 1.548 134 c CB -0.813 41.654 42.510 -0.072 0.000 2.214 134 c HN 0.840 nan 8.230 nan 0.000 0.477 135 L N 7.381 128.603 121.223 -0.002 0.000 2.282 135 L HA 0.604 4.948 4.340 0.007 0.000 0.288 135 L C -0.382 176.501 176.870 0.022 0.000 1.033 135 L CA -0.333 54.525 54.840 0.030 0.000 0.807 135 L CB 1.248 43.369 42.059 0.103 0.000 1.209 135 L HN 0.538 nan 8.230 nan 0.000 0.423 136 I N 2.913 123.521 120.570 0.064 0.000 2.410 136 I HA 0.440 4.614 4.170 0.007 0.000 0.286 136 I C -0.014 176.269 176.117 0.277 0.000 1.009 136 I CA -0.055 61.303 61.300 0.096 0.000 1.111 136 I CB 1.777 39.782 38.000 0.009 0.000 1.262 136 I HN 0.656 nan 8.210 nan 0.000 0.443 137 S N 2.564 118.418 115.700 0.256 0.000 2.685 137 S HA 0.496 4.970 4.470 0.007 0.000 0.282 137 S C -0.345 174.392 174.600 0.228 0.000 1.159 137 S CA -0.741 57.603 58.200 0.240 0.000 0.833 137 S CB 2.002 65.268 63.200 0.109 0.000 1.151 137 S HN 0.688 nan 8.310 nan 0.000 0.485 138 D N 0.202 120.643 120.400 0.070 0.000 2.811 138 D HA -0.136 4.508 4.640 0.007 0.000 0.231 138 D C -0.402 175.961 176.300 0.105 0.000 1.157 138 D CA 1.357 55.378 54.000 0.036 0.000 0.716 138 D CB -1.618 39.209 40.800 0.045 0.000 1.077 138 D HN 0.558 nan 8.370 nan 0.000 0.428 139 F N -0.847 119.128 119.950 0.042 0.000 2.432 139 F HA 0.716 5.247 4.527 0.007 0.000 0.329 139 F C -0.447 175.489 175.800 0.227 0.000 1.076 139 F CA -1.366 56.611 58.000 -0.038 0.000 1.018 139 F CB 1.172 39.955 39.000 -0.362 0.000 1.201 139 F HN -0.097 nan 8.300 nan 0.000 0.489 140 Y N 3.057 123.517 120.300 0.267 0.000 2.442 140 Y HA 0.474 5.028 4.550 0.007 0.000 0.330 140 Y C -2.892 173.256 175.900 0.414 0.000 1.100 140 Y CA -2.507 55.782 58.100 0.316 0.000 1.034 140 Y CB 2.278 40.860 38.460 0.204 0.000 1.285 140 Y HN 0.546 nan 8.280 nan 0.000 0.440 141 P HA 0.138 nan 4.420 nan 0.000 0.274 141 P C 0.114 177.322 177.300 -0.153 0.000 1.260 141 P CA 0.014 62.712 63.100 -0.670 0.000 0.793 141 P CB 0.788 32.140 31.700 -0.579 0.000 1.048 142 G N -0.728 107.688 108.800 -0.639 0.000 3.401 142 G HA2 0.424 4.388 3.960 0.007 0.000 0.251 142 G HA3 0.424 4.388 3.960 0.007 0.000 0.251 142 G C -0.018 174.771 174.900 -0.186 0.000 0.960 142 G CA -0.024 44.521 45.100 -0.926 0.000 1.900 142 G HN 0.705 nan 8.290 nan 0.000 0.645 143 A N 0.066 122.995 122.820 0.181 0.000 2.427 143 A HA 0.813 5.138 4.320 0.007 0.000 0.298 143 A C -0.565 177.098 177.584 0.132 0.000 1.036 143 A CA -0.457 51.656 52.037 0.126 0.000 0.701 143 A CB 1.811 20.808 19.000 -0.004 0.000 1.250 143 A HN 1.247 nan 8.150 nan 0.000 0.412 144 V N -1.238 118.692 119.914 0.026 0.000 3.206 144 V HA 0.942 5.066 4.120 0.007 0.000 0.305 144 V C -0.516 175.541 176.094 -0.061 0.000 1.257 144 V CA -0.736 61.507 62.300 -0.095 0.000 1.057 144 V CB 1.501 33.102 31.823 -0.370 0.000 1.075 144 V HN 0.863 nan 8.190 nan 0.000 0.443 145 T N 1.108 115.615 114.554 -0.079 0.000 2.848 145 T HA 0.733 5.087 4.350 0.007 0.000 0.285 145 T C -0.795 173.856 174.700 -0.081 0.000 0.995 145 T CA -0.473 61.596 62.100 -0.051 0.000 0.970 145 T CB 1.625 70.469 68.868 -0.039 0.000 0.976 145 T HN 0.812 nan 8.240 nan 0.000 0.441 146 V N 2.242 122.123 119.914 -0.055 0.000 2.444 146 V HA 0.840 4.964 4.120 0.007 0.000 0.294 146 V C -0.181 175.873 176.094 -0.067 0.000 1.022 146 V CA -0.839 61.397 62.300 -0.106 0.000 0.850 146 V CB 1.375 33.150 31.823 -0.080 0.000 0.992 146 V HN 1.112 nan 8.190 nan 0.000 0.426 147 A N 4.409 127.135 122.820 -0.156 0.000 2.356 147 A HA 0.855 5.179 4.320 0.007 0.000 0.310 147 A C -1.543 175.950 177.584 -0.151 0.000 1.075 147 A CA -0.521 51.483 52.037 -0.056 0.000 0.746 147 A CB 0.923 19.906 19.000 -0.028 0.000 1.221 147 A HN 0.765 nan 8.150 nan 0.000 0.443 148 W N 1.787 123.103 121.300 0.026 0.000 2.512 148 W HA 0.640 5.304 4.660 0.007 0.000 0.335 148 W C 0.062 176.598 176.519 0.028 0.000 1.088 148 W CA -0.330 57.043 57.345 0.047 0.000 1.236 148 W CB 1.574 31.083 29.460 0.082 0.000 1.307 148 W HN 0.362 nan 8.180 nan 0.000 0.567 149 K N 1.884 122.438 120.400 0.257 0.000 2.427 149 K HA 0.681 5.005 4.320 0.007 0.000 0.252 149 K C -1.020 175.559 176.600 -0.036 0.000 0.931 149 K CA -0.979 55.361 56.287 0.089 0.000 0.793 149 K CB 2.015 34.530 32.500 0.026 0.000 1.211 149 K HN 0.498 nan 8.250 nan 0.000 0.426 150 A N 2.919 125.621 122.820 -0.196 0.000 2.280 150 A HA 0.441 4.765 4.320 0.007 0.000 0.320 150 A C 0.243 177.634 177.584 -0.322 0.000 1.366 150 A CA -0.094 51.587 52.037 -0.593 0.000 0.938 150 A CB 0.059 18.677 19.000 -0.637 0.000 1.157 150 A HN 0.862 nan 8.150 nan 0.000 0.536 151 D N 1.145 121.371 120.400 -0.290 0.000 4.271 151 D HA -0.220 4.424 4.640 0.007 0.000 0.214 151 D C 1.048 177.309 176.300 -0.065 0.000 1.148 151 D CA 2.516 56.451 54.000 -0.108 0.000 2.322 151 D CB -0.926 39.858 40.800 -0.026 0.000 1.183 151 D HN 0.637 nan 8.370 nan 0.000 0.405 152 S N -1.700 113.967 115.700 -0.054 0.000 2.389 152 S HA 0.114 4.588 4.470 0.007 0.000 0.261 152 S C -0.246 174.341 174.600 -0.021 0.000 0.992 152 S CA 0.021 58.203 58.200 -0.029 0.000 1.497 152 S CB 1.115 64.304 63.200 -0.018 0.000 1.217 152 S HN 0.218 nan 8.310 nan 0.000 0.633 153 S N 4.506 120.191 115.700 -0.026 0.000 2.548 153 S HA 0.381 4.855 4.470 0.007 0.000 0.277 153 S C -2.419 172.179 174.600 -0.003 0.000 1.315 153 S CA -0.776 57.419 58.200 -0.010 0.000 1.050 153 S CB 0.587 63.786 63.200 -0.002 0.000 0.918 153 S HN 0.268 nan 8.310 nan 0.000 0.497 154 P HA 0.188 nan 4.420 nan 0.000 0.272 154 P C -1.074 176.260 177.300 0.056 0.000 1.223 154 P CA -0.261 62.866 63.100 0.044 0.000 0.784 154 P CB 0.541 32.266 31.700 0.041 0.000 0.923 155 V N 3.736 123.712 119.914 0.103 0.000 2.531 155 V HA 0.278 4.402 4.120 0.007 0.000 0.301 155 V C 0.916 177.082 176.094 0.119 0.000 1.034 155 V CA -0.266 62.095 62.300 0.103 0.000 0.865 155 V CB 1.875 33.777 31.823 0.133 0.000 0.995 155 V HN 0.563 nan 8.190 nan 0.000 0.424 156 K N 2.427 122.872 120.400 0.076 0.000 2.424 156 K HA 0.420 4.744 4.320 0.007 0.000 0.198 156 K C 0.811 177.432 176.600 0.036 0.000 1.190 156 K CA 0.552 56.881 56.287 0.070 0.000 0.935 156 K CB 1.080 33.616 32.500 0.060 0.000 1.087 156 K HN 0.750 nan 8.250 nan 0.000 0.524 157 A N 0.459 123.294 122.820 0.024 0.000 2.492 157 A HA 0.458 4.782 4.320 0.007 0.000 0.254 157 A C 0.889 178.458 177.584 -0.026 0.000 1.091 157 A CA 0.879 52.920 52.037 0.007 0.000 0.768 157 A CB -0.423 18.587 19.000 0.016 0.000 1.028 157 A HN 0.511 nan 8.150 nan 0.000 0.498 158 G N 1.207 109.984 108.800 -0.038 0.000 2.141 158 G HA2 -0.125 3.839 3.960 0.007 0.000 0.242 158 G HA3 -0.125 3.839 3.960 0.007 0.000 0.242 158 G C 0.041 174.865 174.900 -0.127 0.000 0.982 158 G CA 0.070 45.123 45.100 -0.078 0.000 0.662 158 G HN 1.352 nan 8.290 nan 0.000 0.527 159 V N 0.424 120.283 119.914 -0.091 0.000 2.472 159 V HA 0.644 4.768 4.120 0.007 0.000 0.290 159 V C 0.148 176.254 176.094 0.021 0.000 1.037 159 V CA -0.392 61.855 62.300 -0.088 0.000 0.908 159 V CB 1.692 33.507 31.823 -0.013 0.000 0.985 159 V HN 0.363 nan 8.190 nan 0.000 0.454 160 E N 2.316 122.562 120.200 0.077 0.000 2.265 160 E HA 0.518 4.872 4.350 0.007 0.000 0.262 160 E C -1.196 175.541 176.600 0.229 0.000 0.889 160 E CA -0.504 55.971 56.400 0.125 0.000 0.789 160 E CB 2.220 31.969 29.700 0.081 0.000 1.221 160 E HN 0.664 nan 8.360 nan 0.000 0.414 161 T N 1.611 116.283 114.554 0.196 0.000 2.824 161 T HA 0.349 4.703 4.350 0.007 0.000 0.282 161 T C 0.069 174.871 174.700 0.170 0.000 0.993 161 T CA -0.843 61.383 62.100 0.210 0.000 0.967 161 T CB 1.421 70.402 68.868 0.187 0.000 0.960 161 T HN 0.516 nan 8.240 nan 0.000 0.441 162 T N 0.155 114.819 114.554 0.184 0.000 2.882 162 T HA 0.510 4.864 4.350 0.007 0.000 0.287 162 T C 0.772 175.558 174.700 0.143 0.000 1.014 162 T CA -0.805 61.388 62.100 0.155 0.000 1.049 162 T CB 0.587 69.556 68.868 0.169 0.000 1.001 162 T HN 0.678 nan 8.240 nan 0.000 0.525 163 T N 0.025 114.654 114.554 0.125 0.000 2.899 163 T HA 0.426 4.780 4.350 0.007 0.000 0.295 163 T C -2.535 172.266 174.700 0.169 0.000 1.033 163 T CA -1.474 60.702 62.100 0.127 0.000 1.084 163 T CB -0.311 68.616 68.868 0.098 0.000 0.979 163 T HN 0.493 nan 8.240 nan 0.000 0.532 164 P HA 0.262 nan 4.420 nan 0.000 0.266 164 P C -0.657 176.807 177.300 0.273 0.000 1.193 164 P CA -0.129 63.146 63.100 0.291 0.000 0.770 164 P CB 0.519 32.381 31.700 0.269 0.000 0.836 165 S N 1.101 116.966 115.700 0.274 0.000 2.548 165 S HA 0.380 4.854 4.470 0.007 0.000 0.286 165 S C -0.861 173.746 174.600 0.012 0.000 1.098 165 S CA -0.886 57.413 58.200 0.165 0.000 0.930 165 S CB 0.735 63.990 63.200 0.092 0.000 1.070 165 S HN 0.280 nan 8.310 nan 0.000 0.480 166 K N 2.829 123.146 120.400 -0.140 0.000 2.297 166 K HA 0.270 4.594 4.320 0.007 0.000 0.286 166 K C 0.022 176.436 176.600 -0.309 0.000 1.053 166 K CA -0.200 55.784 56.287 -0.505 0.000 0.940 166 K CB 0.446 32.734 32.500 -0.353 0.000 1.019 166 K HN 0.625 nan 8.250 nan 0.000 0.475 167 Q N 1.196 120.782 119.800 -0.356 0.000 2.237 167 Q HA 0.187 4.531 4.340 0.007 0.000 0.219 167 Q C 0.121 176.023 176.000 -0.164 0.000 0.999 167 Q CA -0.702 54.981 55.803 -0.201 0.000 0.959 167 Q CB 1.134 29.766 28.738 -0.176 0.000 1.173 167 Q HN 0.631 nan 8.270 nan 0.000 0.527 171 N N -0.131 118.472 118.700 -0.162 0.000 2.900 171 N HA -0.166 4.578 4.740 0.007 0.000 0.240 171 N C -0.512 174.856 175.510 -0.237 0.000 0.953 171 N CA 1.238 54.171 53.050 -0.195 0.000 0.950 171 N CB -0.791 37.613 38.487 -0.140 0.000 1.102 171 N HN 0.633 nan 8.380 nan 0.000 0.593 172 K N -0.448 119.814 120.400 -0.229 0.000 2.399 172 K HA 0.459 4.783 4.320 0.007 0.000 0.247 172 K C -0.272 176.063 176.600 -0.441 0.000 1.036 172 K CA -0.282 55.917 56.287 -0.146 0.000 0.977 172 K CB 0.494 32.948 32.500 -0.077 0.000 1.272 172 K HN -0.065 nan 8.250 nan 0.000 0.501 173 Y N -0.746 119.273 120.300 -0.469 0.000 2.549 173 Y HA 0.549 5.103 4.550 0.007 0.000 0.339 173 Y C -0.128 175.226 175.900 -0.910 0.000 1.053 173 Y CA -0.799 56.852 58.100 -0.749 0.000 1.105 173 Y CB 2.127 40.009 38.460 -0.963 0.000 1.258 173 Y HN 0.595 nan 8.280 nan 0.000 0.478 174 A N 0.948 123.625 122.820 -0.239 0.000 2.469 174 A HA 1.007 5.331 4.320 0.007 0.000 0.299 174 A C -1.444 176.315 177.584 0.291 0.000 1.098 174 A CA -0.252 51.843 52.037 0.096 0.000 0.737 174 A CB 1.507 20.539 19.000 0.054 0.000 1.312 174 A HN 1.135 nan 8.150 nan 0.000 0.414 175 A N -0.011 123.011 122.820 0.337 0.000 2.608 175 A HA 0.793 5.117 4.320 0.007 0.000 0.292 175 A C -0.676 177.008 177.584 0.166 0.000 1.066 175 A CA -0.225 51.969 52.037 0.262 0.000 0.676 175 A CB 0.977 20.163 19.000 0.310 0.000 1.277 175 A HN 1.354 nan 8.150 nan 0.000 0.413 176 S N -0.058 115.727 115.700 0.141 0.000 2.568 176 S HA 0.862 5.336 4.470 0.007 0.000 0.293 176 S C -0.528 174.123 174.600 0.085 0.000 1.089 176 S CA -0.524 57.713 58.200 0.062 0.000 0.945 176 S CB 1.773 65.028 63.200 0.093 0.000 1.077 176 S HN 1.194 nan 8.310 nan 0.000 0.485 177 S N 1.220 116.919 115.700 -0.003 0.000 2.571 177 S HA 0.722 5.196 4.470 0.007 0.000 0.284 177 S C -2.034 172.652 174.600 0.143 0.000 1.128 177 S CA -0.474 57.862 58.200 0.228 0.000 0.970 177 S CB 0.422 63.864 63.200 0.403 0.000 1.039 177 S HN 0.543 nan 8.310 nan 0.000 0.485 178 Y N 2.681 123.092 120.300 0.185 0.000 2.446 178 Y HA 0.714 5.268 4.550 0.007 0.000 0.345 178 Y C -0.459 175.213 175.900 -0.381 0.000 0.984 178 Y CA -1.043 57.032 58.100 -0.042 0.000 1.058 178 Y CB 1.694 40.128 38.460 -0.044 0.000 1.220 178 Y HN 0.526 nan 8.280 nan 0.000 0.455 179 L N 2.278 123.202 121.223 -0.500 0.000 2.372 179 L HA 0.575 4.919 4.340 0.007 0.000 0.273 179 L C -0.768 175.884 176.870 -0.363 0.000 0.989 179 L CA -0.360 54.061 54.840 -0.697 0.000 0.841 179 L CB 1.302 42.580 42.059 -1.302 0.000 1.225 179 L HN 0.534 nan 8.230 nan 0.000 0.414 180 S N 5.781 121.343 115.700 -0.231 0.000 2.499 180 S HA 0.722 5.196 4.470 0.007 0.000 0.275 180 S C -0.165 174.353 174.600 -0.136 0.000 1.257 180 S CA -0.321 57.786 58.200 -0.156 0.000 1.050 180 S CB 0.434 63.570 63.200 -0.107 0.000 0.937 180 S HN 0.561 nan 8.310 nan 0.000 0.490 181 L N 1.712 122.863 121.223 -0.122 0.000 2.250 181 L HA 0.651 4.995 4.340 0.007 0.000 0.252 181 L C 0.220 177.080 176.870 -0.017 0.000 1.054 181 L CA -1.065 53.740 54.840 -0.059 0.000 0.856 181 L CB 2.107 44.118 42.059 -0.081 0.000 1.443 181 L HN 0.593 nan 8.230 nan 0.000 0.427 182 T N -3.862 110.718 114.554 0.043 0.000 2.895 182 T HA 0.378 4.732 4.350 0.007 0.000 0.283 182 T C -2.281 172.479 174.700 0.100 0.000 1.014 182 T CA -1.993 60.139 62.100 0.053 0.000 1.037 182 T CB 1.894 70.799 68.868 0.063 0.000 1.006 182 T HN 0.227 nan 8.240 nan 0.000 0.468 183 P HA -0.219 nan 4.420 nan 0.000 0.217 183 P C 1.289 178.702 177.300 0.187 0.000 1.151 183 P CA 1.541 64.727 63.100 0.143 0.000 0.849 183 P CB 0.062 31.818 31.700 0.093 0.000 0.787 184 E N -0.048 120.230 120.200 0.130 0.000 2.023 184 E HA -0.250 4.104 4.350 0.007 0.000 0.196 184 E C 2.124 178.819 176.600 0.157 0.000 1.003 184 E CA 1.047 57.516 56.400 0.115 0.000 0.809 184 E CB -1.117 28.632 29.700 0.081 0.000 0.755 184 E HN 0.321 nan 8.360 nan 0.000 0.449 185 Q N 0.348 120.268 119.800 0.199 0.000 2.045 185 Q HA -0.211 4.133 4.340 0.007 0.000 0.206 185 Q C 2.049 178.305 176.000 0.427 0.000 0.991 185 Q CA 1.783 57.774 55.803 0.314 0.000 0.851 185 Q CB -0.552 28.360 28.738 0.290 0.000 0.911 185 Q HN 0.556 nan 8.270 nan 0.000 0.418 186 W N 1.910 123.286 121.300 0.127 0.000 2.308 186 W HA -0.278 4.386 4.660 0.007 0.000 0.301 186 W C 1.064 177.700 176.519 0.196 0.000 1.220 186 W CA 1.564 58.948 57.345 0.065 0.000 1.240 186 W CB 0.026 29.447 29.460 -0.064 0.000 1.142 186 W HN 0.101 nan 8.180 nan 0.000 0.521 187 K N 0.045 120.423 120.400 -0.036 0.000 2.305 187 K HA -0.013 4.311 4.320 0.007 0.000 0.199 187 K C 2.078 178.625 176.600 -0.089 0.000 1.047 187 K CA 1.108 57.288 56.287 -0.177 0.000 0.976 187 K CB -0.187 32.289 32.500 -0.040 0.000 0.765 187 K HN -0.103 nan 8.250 nan 0.000 0.474 188 S N 0.313 116.024 115.700 0.018 0.000 2.474 188 S HA -0.048 4.426 4.470 0.007 0.000 0.235 188 S C 0.117 174.533 174.600 -0.308 0.000 0.997 188 S CA 0.950 59.082 58.200 -0.113 0.000 0.949 188 S CB -0.161 62.966 63.200 -0.121 0.000 0.766 188 S HN 0.345 nan 8.310 nan 0.000 0.517 189 H N -0.720 118.331 119.070 -0.031 0.000 2.670 189 H HA 0.494 5.054 4.556 0.007 0.000 0.361 189 H C 0.915 176.167 175.328 -0.127 0.000 1.169 189 H CA -0.974 55.022 56.048 -0.088 0.000 1.198 189 H CB 0.719 30.376 29.762 -0.175 0.000 1.700 189 H HN -0.250 nan 8.280 nan 0.000 0.542 190 R N 0.523 121.022 120.500 -0.002 0.000 2.092 190 R HA 0.009 4.353 4.340 0.007 0.000 0.231 190 R C 0.126 176.403 176.300 -0.038 0.000 1.119 190 R CA 1.152 57.228 56.100 -0.040 0.000 0.970 190 R CB -0.306 29.975 30.300 -0.031 0.000 0.864 190 R HN 0.733 nan 8.270 nan 0.000 0.440 191 S N -2.249 113.439 115.700 -0.020 0.000 2.636 191 S HA 0.551 5.025 4.470 0.007 0.000 0.268 191 S C -1.525 173.088 174.600 0.022 0.000 1.159 191 S CA -0.990 57.241 58.200 0.051 0.000 0.815 191 S CB 1.372 64.601 63.200 0.049 0.000 1.130 191 S HN 0.059 nan 8.310 nan 0.000 0.471 192 Y N -0.095 120.291 120.300 0.144 0.000 2.524 192 Y HA 0.762 5.316 4.550 0.007 0.000 0.347 192 Y C -0.061 175.961 175.900 0.203 0.000 1.005 192 Y CA -0.361 57.866 58.100 0.213 0.000 1.025 192 Y CB 2.828 41.505 38.460 0.360 0.000 1.275 192 Y HN 0.906 nan 8.280 nan 0.000 0.460 193 S N 0.859 116.744 115.700 0.308 0.000 2.549 193 S HA 0.511 4.985 4.470 0.007 0.000 0.280 193 S C -1.677 172.906 174.600 -0.028 0.000 1.109 193 S CA -0.712 57.564 58.200 0.127 0.000 0.905 193 S CB 1.874 65.093 63.200 0.032 0.000 1.081 193 S HN 0.721 nan 8.310 nan 0.000 0.477 194 c N 4.050 122.474 118.600 -0.294 0.000 2.316 194 c HA 0.617 5.191 4.570 0.007 0.000 0.324 194 c C -0.769 173.053 174.090 -0.446 0.000 1.226 194 c CA -0.424 55.453 56.329 -0.753 0.000 1.450 194 c CB -0.683 41.204 42.510 -1.038 0.000 2.123 194 c HN 0.916 nan 8.230 nan 0.000 0.454 195 Q N 4.899 124.469 119.800 -0.383 0.000 2.333 195 Q HA 0.718 5.063 4.340 0.007 0.000 0.265 195 Q C -1.338 174.519 176.000 -0.239 0.000 0.989 195 Q CA -0.716 54.942 55.803 -0.241 0.000 0.842 195 Q CB 1.692 30.339 28.738 -0.151 0.000 1.262 195 Q HN 0.490 nan 8.270 nan 0.000 0.451 196 V N 2.820 122.607 119.914 -0.211 0.000 2.398 196 V HA 0.379 4.503 4.120 0.007 0.000 0.286 196 V C -0.131 175.879 176.094 -0.140 0.000 1.026 196 V CA -0.436 61.745 62.300 -0.197 0.000 0.868 196 V CB 1.705 33.384 31.823 -0.241 0.000 0.982 196 V HN 0.880 nan 8.190 nan 0.000 0.443 197 T N 4.836 119.323 114.554 -0.112 0.000 2.795 197 T HA 0.445 4.799 4.350 0.007 0.000 0.282 197 T C -0.643 174.039 174.700 -0.031 0.000 0.980 197 T CA -0.200 61.860 62.100 -0.066 0.000 1.012 197 T CB 0.229 69.062 68.868 -0.059 0.000 0.936 197 T HN 0.765 nan 8.240 nan 0.000 0.457 198 H N 3.001 121.995 119.070 -0.127 0.000 3.017 198 H HA 0.137 4.698 4.556 0.007 0.000 0.340 198 H C -0.610 174.681 175.328 -0.062 0.000 1.014 198 H CA -0.396 55.582 56.048 -0.118 0.000 1.341 198 H CB 0.941 30.606 29.762 -0.162 0.000 1.739 198 H HN 0.630 nan 8.280 nan 0.000 0.506 199 E N 2.957 122.894 120.200 -0.439 0.000 2.228 199 E HA -0.197 4.157 4.350 0.007 0.000 0.213 199 E C 0.681 177.200 176.600 -0.135 0.000 1.282 199 E CA 1.420 57.630 56.400 -0.317 0.000 0.707 199 E CB -1.677 27.787 29.700 -0.392 0.000 1.150 199 E HN 1.168 nan 8.360 nan 0.000 0.362 204 T N 2.465 117.006 114.554 -0.021 0.000 2.792 204 T HA 0.644 4.998 4.350 0.007 0.000 0.280 204 T C 0.109 174.780 174.700 -0.049 0.000 0.990 204 T CA -0.629 61.446 62.100 -0.041 0.000 0.960 204 T CB 1.166 70.005 68.868 -0.048 0.000 0.939 204 T HN 0.696 nan 8.240 nan 0.000 0.439 205 V N 1.380 121.252 119.914 -0.070 0.000 2.716 205 V HA 0.800 4.924 4.120 0.007 0.000 0.304 205 V C -0.275 175.758 176.094 -0.102 0.000 1.053 205 V CA -0.773 61.480 62.300 -0.078 0.000 0.984 205 V CB 1.721 33.491 31.823 -0.089 0.000 1.021 205 V HN 0.934 nan 8.190 nan 0.000 0.467 206 E N 1.730 121.875 120.200 -0.092 0.000 2.304 206 E HA 0.597 4.951 4.350 0.007 0.000 0.277 206 E C -1.544 175.001 176.600 -0.092 0.000 0.898 206 E CA -0.859 55.478 56.400 -0.104 0.000 0.764 206 E CB 2.217 31.870 29.700 -0.079 0.000 1.216 206 E HN 0.769 nan 8.360 nan 0.000 0.419 207 K N 1.317 121.650 120.400 -0.112 0.000 2.318 207 K HA 0.612 4.936 4.320 0.007 0.000 0.249 207 K C -1.319 175.255 176.600 -0.043 0.000 0.942 207 K CA -0.461 55.776 56.287 -0.084 0.000 0.808 207 K CB 2.329 34.760 32.500 -0.114 0.000 1.189 207 K HN 0.440 nan 8.250 nan 0.000 0.428 208 T N 0.608 115.163 114.554 0.001 0.000 2.906 208 T HA 0.674 5.028 4.350 0.007 0.000 0.295 208 T C -1.184 173.582 174.700 0.110 0.000 1.061 208 T CA -0.842 61.298 62.100 0.066 0.000 1.000 208 T CB 1.411 70.310 68.868 0.052 0.000 1.103 208 T HN 0.347 nan 8.240 nan 0.000 0.486 209 V N -1.065 118.974 119.914 0.208 0.000 2.841 209 V HA 1.027 5.151 4.120 0.007 0.000 0.310 209 V C -0.829 175.449 176.094 0.308 0.000 1.090 209 V CA -1.302 61.164 62.300 0.277 0.000 0.930 209 V CB 1.418 33.467 31.823 0.377 0.000 1.014 209 V HN 1.195 nan 8.190 nan 0.000 0.425 210 A N 3.715 126.670 122.820 0.226 0.000 2.359 210 A HA 0.909 5.233 4.320 0.007 0.000 0.303 210 A C -2.030 175.555 177.584 0.002 0.000 1.066 210 A CA -1.795 50.277 52.037 0.058 0.000 0.730 210 A CB 1.867 20.884 19.000 0.029 0.000 1.211 210 A HN 0.667 nan 8.150 nan 0.000 0.439 211 P HA -0.152 nan 4.420 nan 0.000 0.220 211 P C 1.475 178.750 177.300 -0.043 0.000 1.144 211 P CA 1.930 64.835 63.100 -0.326 0.000 0.800 211 P CB 0.048 31.248 31.700 -0.834 0.000 0.772 212 T N -1.222 113.303 114.554 -0.048 0.000 2.718 212 T HA -0.228 4.126 4.350 0.007 0.000 0.266 212 T C 0.868 175.593 174.700 0.041 0.000 1.033 212 T CA 1.487 63.585 62.100 -0.004 0.000 1.151 212 T CB -0.239 68.630 68.868 0.002 0.000 0.853 212 T HN 0.375 nan 8.240 nan 0.000 0.466 213 E N 0.000 120.250 120.200 0.083 0.000 2.725 213 E HA 0.000 4.354 4.350 0.007 0.000 0.291 213 E CA 0.000 56.459 56.400 0.098 0.000 0.976 213 E CB 0.000 29.749 29.700 0.081 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440