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 1ti6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 2.514 122.674 120.200 -0.067 0.000 2.354 2 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 2 E C -1.004 175.487 176.600 -0.183 0.000 1.036 2 E CA 0.099 56.439 56.400 -0.099 0.000 0.876 2 E CB 1.136 30.759 29.700 -0.128 0.000 1.009 2 E HN 0.496 nan 8.360 nan 0.000 0.416 3 Q N 1.917 121.618 119.800 -0.166 0.000 2.351 3 Q HA 0.315 4.655 4.340 -0.000 0.000 0.273 3 Q C -1.265 174.446 176.000 -0.482 0.000 1.077 3 Q CA -0.849 54.761 55.803 -0.322 0.000 0.843 3 Q CB 1.697 30.246 28.738 -0.315 0.000 1.367 3 Q HN 0.525 nan 8.270 nan 0.000 0.449 4 Y N 0.312 120.356 120.300 -0.427 0.000 2.301 4 Y HA 0.379 4.929 4.550 -0.000 0.000 0.325 4 Y C -0.669 174.805 175.900 -0.711 0.000 1.203 4 Y CA -0.006 57.808 58.100 -0.478 0.000 1.255 4 Y CB 0.810 39.081 38.460 -0.315 0.000 1.232 4 Y HN 0.462 nan 8.280 nan 0.000 0.501 5 Y N 1.621 121.831 120.300 -0.150 0.000 2.571 5 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 5 Y C -0.549 175.314 175.900 -0.062 0.000 1.076 5 Y CA -1.230 56.854 58.100 -0.026 0.000 1.029 5 Y CB 2.115 40.594 38.460 0.030 0.000 1.308 5 Y HN 0.448 nan 8.280 nan 0.000 0.461 6 M N 2.535 122.298 119.600 0.272 0.000 2.393 6 M HA 0.785 5.265 4.480 -0.000 0.000 0.299 6 M C -2.218 174.212 176.300 0.216 0.000 1.103 6 M CA -0.830 54.636 55.300 0.277 0.000 0.910 6 M CB 1.611 34.407 32.600 0.327 0.000 1.659 6 M HN 0.483 nan 8.290 nan 0.000 0.445 7 V N 5.970 125.989 119.914 0.176 0.000 2.487 7 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 7 V C -0.572 175.532 176.094 0.016 0.000 1.028 7 V CA -0.548 61.802 62.300 0.084 0.000 0.860 7 V CB 1.784 33.652 31.823 0.075 0.000 0.991 7 V HN 0.766 nan 8.190 nan 0.000 0.427 8 I N 3.532 124.025 120.570 -0.127 0.000 2.362 8 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 8 I C -0.579 175.535 176.117 -0.004 0.000 0.994 8 I CA -0.376 60.828 61.300 -0.160 0.000 1.158 8 I CB 1.862 39.718 38.000 -0.240 0.000 1.315 8 I HN 0.512 nan 8.210 nan 0.000 0.451 9 D N 6.283 126.671 120.400 -0.021 0.000 2.456 9 D HA 0.156 4.796 4.640 -0.000 0.000 0.219 9 D C 0.985 177.304 176.300 0.032 0.000 1.126 9 D CA -0.232 53.790 54.000 0.037 0.000 0.890 9 D CB 1.530 42.355 40.800 0.041 0.000 1.025 9 D HN 0.260 nan 8.370 nan 0.000 0.511 10 V N 3.987 123.936 119.914 0.058 0.000 2.380 10 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 10 V C 2.438 178.540 176.094 0.013 0.000 1.063 10 V CA 2.208 64.523 62.300 0.025 0.000 1.055 10 V CB -0.682 31.130 31.823 -0.019 0.000 0.657 10 V HN 0.679 nan 8.190 nan 0.000 0.455 11 A N -0.857 121.959 122.820 -0.007 0.000 2.172 11 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 11 A C 2.170 179.780 177.584 0.043 0.000 1.154 11 A CA 1.430 53.467 52.037 -0.000 0.000 0.701 11 A CB -0.300 18.700 19.000 0.000 0.000 0.789 11 A HN 0.594 nan 8.150 nan 0.000 0.465 12 K N -1.750 118.683 120.400 0.055 0.000 2.353 12 K HA 0.138 4.458 4.320 -0.000 0.000 0.195 12 K C -0.015 176.639 176.600 0.090 0.000 1.031 12 K CA -0.275 56.059 56.287 0.079 0.000 1.079 12 K CB 0.130 32.685 32.500 0.091 0.000 0.857 12 K HN 0.373 nan 8.250 nan 0.000 0.535 13 C N 2.786 122.144 119.300 0.096 0.000 2.632 13 C HA 0.044 4.504 4.460 -0.000 0.000 0.415 13 C C 1.444 176.559 174.990 0.208 0.000 1.332 13 C CA 0.025 59.117 59.018 0.122 0.000 1.874 13 C CB -0.091 27.751 27.740 0.170 0.000 2.596 13 C HN 0.562 nan 8.230 nan 0.000 0.590 14 Q N 1.709 121.560 119.800 0.086 0.000 2.171 14 Q HA 0.204 4.544 4.340 -0.000 0.000 0.218 14 Q C 0.161 176.006 176.000 -0.258 0.000 0.822 14 Q CA 0.181 56.020 55.803 0.060 0.000 0.987 14 Q CB 0.073 28.848 28.738 0.061 0.000 1.144 14 Q HN 0.748 nan 8.270 nan 0.000 0.494 15 D N 0.342 120.492 120.400 -0.416 0.000 2.723 15 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 15 D C 0.454 176.603 176.300 -0.252 0.000 1.138 15 D CA 0.982 54.651 54.000 -0.552 0.000 0.676 15 D CB -1.339 38.663 40.800 -1.330 0.000 1.069 15 D HN 0.662 nan 8.370 nan 0.000 0.430 16 C N -1.327 117.903 119.300 -0.115 0.000 2.481 16 C HA 0.226 4.686 4.460 -0.000 0.000 0.275 16 C C 1.504 176.485 174.990 -0.015 0.000 1.419 16 C CA 0.255 59.243 59.018 -0.050 0.000 1.773 16 C CB -0.838 26.890 27.740 -0.020 0.000 1.862 16 C HN 0.654 nan 8.230 nan 0.000 0.530 17 N N 1.107 119.810 118.700 0.004 0.000 2.782 17 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 17 N C 0.075 175.637 175.510 0.087 0.000 1.101 17 N CA 0.831 53.932 53.050 0.086 0.000 0.764 17 N CB -1.448 37.117 38.487 0.129 0.000 1.122 17 N HN 0.622 nan 8.380 nan 0.000 0.561 18 N N 0.518 119.247 118.700 0.048 0.000 2.223 18 N HA -0.039 4.701 4.740 -0.000 0.000 0.185 18 N C 1.772 177.304 175.510 0.037 0.000 1.016 18 N CA 1.516 54.578 53.050 0.020 0.000 0.863 18 N CB -0.263 38.224 38.487 -0.001 0.000 0.983 18 N HN 0.473 nan 8.380 nan 0.000 0.429 19 C N 0.182 119.541 119.300 0.098 0.000 2.437 19 C HA -0.143 4.317 4.460 -0.000 0.000 0.284 19 C C 2.357 177.426 174.990 0.131 0.000 1.208 19 C CA 0.253 59.338 59.018 0.112 0.000 1.764 19 C CB -1.632 26.232 27.740 0.207 0.000 2.039 19 C HN 0.399 nan 8.230 nan 0.000 0.444 20 F N 1.441 121.391 119.950 0.001 0.000 2.087 20 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 20 F C 2.360 178.127 175.800 -0.056 0.000 1.100 20 F CA 2.181 60.166 58.000 -0.024 0.000 1.226 20 F CB -0.805 38.182 39.000 -0.021 0.000 0.983 20 F HN 0.111 nan 8.300 nan 0.000 0.479 21 M N 0.494 120.000 119.600 -0.158 0.000 2.279 21 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 21 M C 2.364 178.546 176.300 -0.196 0.000 1.062 21 M CA 1.591 56.723 55.300 -0.280 0.000 1.099 21 M CB -1.304 31.201 32.600 -0.158 0.000 1.394 21 M HN 0.203 nan 8.290 nan 0.000 0.426 22 G N -1.323 107.415 108.800 -0.103 0.000 2.402 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 22 G C 1.655 176.486 174.900 -0.115 0.000 1.162 22 G CA 1.001 46.046 45.100 -0.092 0.000 0.777 22 G HN 0.511 nan 8.290 nan 0.000 0.539 23 C N 0.557 119.819 119.300 -0.062 0.000 2.436 23 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 23 C C 3.078 177.987 174.990 -0.135 0.000 1.241 23 C CA 1.200 60.219 59.018 0.002 0.000 1.721 23 C CB -0.770 27.004 27.740 0.056 0.000 2.043 23 C HN 0.466 nan 8.230 nan 0.000 0.472 24 M N 0.248 119.689 119.600 -0.266 0.000 2.080 24 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 24 M C 1.881 178.042 176.300 -0.232 0.000 1.068 24 M CA 2.231 57.339 55.300 -0.319 0.000 1.109 24 M CB -1.065 31.263 32.600 -0.453 0.000 1.342 24 M HN 0.417 nan 8.290 nan 0.000 0.405 25 D N 0.307 120.581 120.400 -0.209 0.000 2.149 25 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 25 D C 1.819 178.028 176.300 -0.151 0.000 0.990 25 D CA 1.577 55.482 54.000 -0.159 0.000 0.839 25 D CB 0.060 40.781 40.800 -0.131 0.000 0.948 25 D HN 0.282 nan 8.370 nan 0.000 0.460 26 E N -1.330 118.734 120.200 -0.226 0.000 2.170 26 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 26 E C 1.512 177.958 176.600 -0.257 0.000 0.981 26 E CA 1.152 57.370 56.400 -0.303 0.000 0.830 26 E CB 0.039 29.375 29.700 -0.606 0.000 0.775 26 E HN 0.478 nan 8.360 nan 0.000 0.470 27 H N -1.267 117.803 119.070 -0.001 0.000 2.788 27 H HA 0.170 4.726 4.556 -0.000 0.000 0.262 27 H C 1.494 176.729 175.328 -0.155 0.000 0.968 27 H CA 0.418 56.449 56.048 -0.029 0.000 1.218 27 H CB 0.349 29.984 29.762 -0.212 0.000 1.443 27 H HN 0.142 nan 8.280 nan 0.000 0.478 28 E N 1.562 121.689 120.200 -0.121 0.000 2.077 28 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 28 E C 1.663 178.183 176.600 -0.134 0.000 0.989 28 E CA 0.638 56.941 56.400 -0.162 0.000 0.800 28 E CB 0.141 29.720 29.700 -0.201 0.000 0.746 28 E HN 0.359 nan 8.360 nan 0.000 0.452 29 L N 0.732 121.876 121.223 -0.132 0.000 2.693 29 L HA 0.132 4.472 4.340 -0.000 0.000 0.235 29 L C 0.017 176.776 176.870 -0.185 0.000 1.127 29 L CA -0.102 54.654 54.840 -0.139 0.000 0.914 29 L CB 0.284 42.269 42.059 -0.124 0.000 1.193 29 L HN -0.088 nan 8.230 nan 0.000 0.502 30 N N 0.510 119.075 118.700 -0.224 0.000 2.384 30 N HA 0.353 5.093 4.740 -0.000 0.000 0.301 30 N C -0.890 174.290 175.510 -0.551 0.000 1.133 30 N CA -0.380 52.394 53.050 -0.461 0.000 0.853 30 N CB 1.752 39.889 38.487 -0.585 0.000 1.241 30 N HN 0.022 nan 8.380 nan 0.000 0.502 31 E N 0.423 120.189 120.200 -0.724 0.000 2.199 31 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 31 E C -0.925 175.234 176.600 -0.734 0.000 0.899 31 E CA -0.498 55.604 56.400 -0.496 0.000 0.772 31 E CB 1.764 31.306 29.700 -0.263 0.000 1.155 31 E HN 0.424 nan 8.360 nan 0.000 0.408 32 W N 3.619 124.913 121.300 -0.010 0.000 2.453 32 W HA 0.308 4.968 4.660 0.000 0.000 0.298 32 W C -2.307 174.294 176.519 0.135 0.000 0.983 32 W CA -2.134 55.212 57.345 0.002 0.000 1.600 32 W CB 0.870 30.206 29.460 -0.206 0.000 1.430 32 W HN 0.305 nan 8.180 nan 0.000 0.422 33 P HA -0.023 nan 4.420 nan 0.000 0.259 33 P C 1.056 178.481 177.300 0.210 0.000 1.163 33 P CA 2.105 65.310 63.100 0.176 0.000 0.760 33 P CB 0.562 32.332 31.700 0.116 0.000 0.762 34 G N 1.874 110.727 108.800 0.088 0.000 2.258 34 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 34 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 34 G C 0.623 175.409 174.900 -0.190 0.000 1.006 34 G CA 0.058 45.105 45.100 -0.088 0.000 0.620 34 G HN 0.495 nan 8.290 nan 0.000 0.511 35 Y N 0.091 120.473 120.300 0.136 0.000 2.594 35 Y HA 0.570 5.120 4.550 -0.000 0.000 0.283 35 Y C 1.469 177.417 175.900 0.081 0.000 1.140 35 Y CA 1.111 59.280 58.100 0.115 0.000 1.261 35 Y CB 0.794 39.322 38.460 0.114 0.000 1.358 35 Y HN 0.478 nan 8.280 nan 0.000 0.513 36 T N -0.695 114.036 114.554 0.296 0.000 2.907 36 T HA 0.651 5.001 4.350 -0.000 0.000 0.344 36 T C -1.348 173.469 174.700 0.195 0.000 1.675 36 T CA -0.360 61.857 62.100 0.195 0.000 1.076 36 T CB 0.468 69.441 68.868 0.174 0.000 1.483 36 T HN 0.278 nan 8.240 nan 0.000 0.487 37 A N 2.059 124.957 122.820 0.131 0.000 2.250 37 A HA 0.798 5.118 4.320 -0.000 0.000 0.283 37 A C 0.831 178.485 177.584 0.117 0.000 1.206 37 A CA 0.108 52.190 52.037 0.074 0.000 0.840 37 A CB -0.098 18.918 19.000 0.027 0.000 1.220 37 A HN 1.741 nan 8.150 nan 0.000 0.505 38 S N 0.033 115.750 115.700 0.029 0.000 2.572 38 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 38 S C 0.318 174.949 174.600 0.052 0.000 1.341 38 S CA -0.248 57.962 58.200 0.017 0.000 1.043 38 S CB 0.039 63.197 63.200 -0.071 0.000 0.887 38 S HN 0.819 nan 8.310 nan 0.000 0.516 39 M N 2.090 121.688 119.600 -0.003 0.000 2.243 39 M HA 0.144 4.624 4.480 -0.000 0.000 0.341 39 M C 0.098 176.266 176.300 -0.219 0.000 1.130 39 M CA -0.155 55.078 55.300 -0.111 0.000 1.162 39 M CB 0.662 32.911 32.600 -0.584 0.000 1.497 39 M HN 0.925 nan 8.290 nan 0.000 0.456 40 Q N 3.720 123.288 119.800 -0.386 0.000 2.256 40 Q HA 0.271 4.611 4.340 -0.000 0.000 0.254 40 Q C -0.918 174.807 176.000 -0.457 0.000 0.916 40 Q CA -0.511 54.983 55.803 -0.515 0.000 0.932 40 Q CB 0.936 29.183 28.738 -0.819 0.000 1.207 40 Q HN 0.718 nan 8.270 nan 0.000 0.426 41 R N 1.937 122.283 120.500 -0.256 0.000 2.502 41 R HA 0.094 4.434 4.340 -0.000 0.000 0.292 41 R C 0.856 177.106 176.300 -0.084 0.000 0.998 41 R CA 1.410 57.415 56.100 -0.158 0.000 1.056 41 R CB 0.180 30.415 30.300 -0.108 0.000 0.939 41 R HN 1.058 nan 8.270 nan 0.000 0.411 42 G N 1.312 110.112 108.800 -0.000 0.000 2.259 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 42 G C 0.039 175.035 174.900 0.159 0.000 1.001 42 G CA -0.441 44.722 45.100 0.105 0.000 0.627 42 G HN 0.733 nan 8.290 nan 0.000 0.501 43 H N 0.631 119.662 119.070 -0.066 0.000 2.771 43 H HA 0.483 5.039 4.556 -0.000 0.000 0.364 43 H C 0.558 175.638 175.328 -0.413 0.000 1.133 43 H CA -0.013 55.842 56.048 -0.322 0.000 1.423 43 H CB 0.464 30.123 29.762 -0.170 0.000 1.425 43 H HN 0.158 nan 8.280 nan 0.000 0.606 44 R N 2.696 122.699 120.500 -0.827 0.000 2.681 44 R HA -0.000 4.340 4.340 -0.000 0.000 0.277 44 R C -0.058 176.165 176.300 -0.128 0.000 1.563 44 R CA -0.386 55.462 56.100 -0.420 0.000 1.673 44 R CB 0.333 30.427 30.300 -0.344 0.000 1.258 44 R HN 0.676 nan 8.270 nan 0.000 0.650 45 W N 0.702 121.903 121.300 -0.164 0.000 2.342 45 W HA -0.116 4.544 4.660 -0.000 0.000 0.297 45 W C 0.911 177.466 176.519 0.060 0.000 1.213 45 W CA 0.518 57.871 57.345 0.013 0.000 1.251 45 W CB -0.110 29.370 29.460 0.035 0.000 1.136 45 W HN 0.228 nan 8.180 nan 0.000 0.526 46 M N 1.679 121.440 119.600 0.270 0.000 2.047 46 M HA 0.251 4.731 4.480 -0.000 0.000 0.342 46 M C -0.987 175.304 176.300 -0.015 0.000 1.058 46 M CA -0.565 54.840 55.300 0.174 0.000 0.991 46 M CB 0.339 33.075 32.600 0.226 0.000 1.474 46 M HN -0.234 nan 8.290 nan 0.000 0.419 47 N N 5.895 124.607 118.700 0.019 0.000 2.476 47 N HA 0.369 5.109 4.740 -0.000 0.000 0.257 47 N C -1.536 173.953 175.510 -0.035 0.000 0.970 47 N CA -0.272 52.745 53.050 -0.055 0.000 0.938 47 N CB 0.674 39.201 38.487 0.065 0.000 1.144 47 N HN 0.831 nan 8.380 nan 0.000 0.500 48 I N 3.026 123.542 120.570 -0.090 0.000 2.294 48 I HA 0.111 4.281 4.170 -0.000 0.000 0.295 48 I C 0.580 176.708 176.117 0.018 0.000 1.098 48 I CA -0.487 60.794 61.300 -0.031 0.000 1.277 48 I CB 0.403 38.375 38.000 -0.046 0.000 1.434 48 I HN 0.184 nan 8.210 nan 0.000 0.498 49 E N 7.175 127.383 120.200 0.014 0.000 2.354 49 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 49 E C -0.283 176.502 176.600 0.308 0.000 1.036 49 E CA -0.190 56.280 56.400 0.118 0.000 0.876 49 E CB 1.081 30.810 29.700 0.047 0.000 1.009 49 E HN 0.478 nan 8.360 nan 0.000 0.416 50 R N 2.144 122.876 120.500 0.387 0.000 2.534 50 R HA 0.518 4.858 4.340 -0.000 0.000 0.301 50 R C 0.111 176.557 176.300 0.243 0.000 0.961 50 R CA -0.697 55.650 56.100 0.413 0.000 0.871 50 R CB 2.325 32.852 30.300 0.378 0.000 1.170 50 R HN 0.244 nan 8.270 nan 0.000 0.446 51 R N 2.374 122.918 120.500 0.073 0.000 2.510 51 R HA 0.174 4.514 4.340 -0.000 0.000 0.294 51 R C -1.038 175.156 176.300 -0.177 0.000 1.056 51 R CA -0.379 55.625 56.100 -0.161 0.000 0.918 51 R CB 1.633 31.569 30.300 -0.607 0.000 1.187 51 R HN 0.697 nan 8.270 nan 0.000 0.437 52 E N 3.445 123.574 120.200 -0.117 0.000 2.313 52 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 52 E C -0.465 176.079 176.600 -0.094 0.000 1.038 52 E CA -0.437 55.910 56.400 -0.087 0.000 0.863 52 E CB 1.569 31.245 29.700 -0.041 0.000 1.060 52 E HN 0.362 nan 8.360 nan 0.000 0.402 53 R N 0.733 121.200 120.500 -0.055 0.000 2.795 53 R HA 0.600 4.940 4.340 -0.000 0.000 0.275 53 R C 0.009 176.273 176.300 -0.060 0.000 0.981 53 R CA -0.425 55.627 56.100 -0.080 0.000 0.917 53 R CB 2.015 32.291 30.300 -0.040 0.000 1.202 53 R HN 0.786 nan 8.270 nan 0.000 0.469 54 G N 0.727 109.414 108.800 -0.187 0.000 2.698 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 54 G C -0.607 174.256 174.900 -0.060 0.000 1.352 54 G CA -0.185 44.822 45.100 -0.156 0.000 0.879 54 G HN 0.837 nan 8.290 nan 0.000 0.567 55 T N -3.162 111.369 114.554 -0.038 0.000 2.909 55 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 55 T C -0.285 174.422 174.700 0.011 0.000 1.073 55 T CA -0.017 62.082 62.100 -0.001 0.000 0.999 55 T CB 2.052 70.913 68.868 -0.010 0.000 1.098 55 T HN 1.732 nan 8.240 nan 0.000 0.477 56 Y N 4.356 124.628 120.300 -0.047 0.000 2.811 56 Y HA 0.262 4.812 4.550 -0.000 0.000 0.334 56 Y C -1.287 174.570 175.900 -0.072 0.000 1.247 56 Y CA -0.874 57.195 58.100 -0.053 0.000 1.526 56 Y CB 0.760 39.197 38.460 -0.040 0.000 1.284 56 Y HN 0.532 nan 8.280 nan 0.000 0.586 57 P HA 0.145 nan 4.420 nan 0.000 0.268 57 P C -0.485 176.515 177.300 -0.501 0.000 1.329 57 P CA 0.439 62.854 63.100 -1.142 0.000 0.899 57 P CB 0.391 31.287 31.700 -1.340 0.000 1.378 58 R N 1.169 121.473 120.500 -0.328 0.000 3.130 58 R HA 0.214 4.554 4.340 -0.000 0.000 0.348 58 R C 0.128 176.395 176.300 -0.056 0.000 1.241 58 R CA -0.283 55.684 56.100 -0.222 0.000 1.141 58 R CB -0.116 30.037 30.300 -0.246 0.000 1.453 58 R HN 0.382 nan 8.270 nan 0.000 0.590 59 N N -0.174 118.503 118.700 -0.038 0.000 2.502 59 N HA 0.352 5.092 4.740 -0.000 0.000 0.280 59 N C -0.663 174.869 175.510 0.037 0.000 1.223 59 N CA -0.720 52.365 53.050 0.059 0.000 0.966 59 N CB 0.979 39.489 38.487 0.040 0.000 1.203 59 N HN -0.026 nan 8.380 nan 0.000 0.565 60 D N -1.404 119.037 120.400 0.067 0.000 2.768 60 D HA 0.475 5.115 4.640 -0.000 0.000 0.327 60 D C -1.333 174.955 176.300 -0.020 0.000 1.302 60 D CA -0.650 53.353 54.000 0.005 0.000 0.897 60 D CB 0.911 41.690 40.800 -0.035 0.000 1.420 60 D HN 0.656 nan 8.370 nan 0.000 0.494 61 I N -0.422 120.097 120.570 -0.084 0.000 2.775 61 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 61 I C -1.925 173.990 176.117 -0.336 0.000 1.287 61 I CA -0.558 60.623 61.300 -0.197 0.000 1.029 61 I CB 1.806 39.685 38.000 -0.203 0.000 1.282 61 I HN 0.413 nan 8.210 nan 0.000 0.426 62 N N 4.839 123.289 118.700 -0.416 0.000 2.357 62 N HA 0.525 5.265 4.740 -0.000 0.000 0.284 62 N C -2.009 173.256 175.510 -0.408 0.000 1.236 62 N CA -0.409 52.419 53.050 -0.370 0.000 0.774 62 N CB 2.244 40.691 38.487 -0.068 0.000 1.534 62 N HN 0.403 nan 8.380 nan 0.000 0.478 63 Y N -0.293 120.097 120.300 0.150 0.000 2.536 63 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 63 Y C 0.297 176.102 175.900 -0.157 0.000 1.000 63 Y CA -0.945 57.195 58.100 0.068 0.000 1.051 63 Y CB 2.285 40.765 38.460 0.034 0.000 1.259 63 Y HN 0.183 nan 8.280 nan 0.000 0.468 64 R N 3.043 123.386 120.500 -0.261 0.000 2.407 64 R HA 0.428 4.768 4.340 -0.000 0.000 0.298 64 R C -3.213 172.970 176.300 -0.195 0.000 1.166 64 R CA -1.954 53.862 56.100 -0.475 0.000 1.006 64 R CB 1.117 30.658 30.300 -1.265 0.000 1.145 64 R HN 0.341 nan 8.270 nan 0.000 0.538 65 P HA 0.039 nan 4.420 nan 0.000 0.264 65 P C -1.099 176.297 177.300 0.159 0.000 1.193 65 P CA 0.381 63.532 63.100 0.086 0.000 0.763 65 P CB 0.968 32.733 31.700 0.108 0.000 0.810 66 T N 5.713 120.343 114.554 0.128 0.000 3.009 66 T HA 0.367 4.717 4.350 -0.000 0.000 0.346 66 T C -2.379 172.419 174.700 0.162 0.000 1.092 66 T CA -1.316 60.880 62.100 0.160 0.000 1.080 66 T CB 1.273 70.192 68.868 0.084 0.000 1.037 66 T HN 0.293 nan 8.240 nan 0.000 0.487 67 P HA 0.419 nan 4.420 nan 0.000 0.344 67 P C -0.064 177.302 177.300 0.111 0.000 1.282 67 P CA -0.698 62.507 63.100 0.175 0.000 0.769 67 P CB 0.960 32.778 31.700 0.197 0.000 1.561 68 C N 0.522 119.876 119.300 0.090 0.000 2.652 68 C HA 0.188 4.648 4.460 -0.000 0.000 0.412 68 C C 2.234 177.212 174.990 -0.019 0.000 1.294 68 C CA -0.276 58.697 59.018 -0.075 0.000 2.127 68 C CB -1.234 26.275 27.740 -0.386 0.000 2.691 68 C HN 0.356 nan 8.230 nan 0.000 0.615 69 M N 2.286 121.773 119.600 -0.189 0.000 2.541 69 M HA 0.060 4.540 4.480 -0.000 0.000 0.252 69 M C 0.862 177.135 176.300 -0.044 0.000 1.125 69 M CA 0.712 55.895 55.300 -0.194 0.000 1.091 69 M CB -1.369 30.913 32.600 -0.529 0.000 1.420 69 M HN 0.909 nan 8.290 nan 0.000 0.486 70 H N -0.341 118.654 119.070 -0.125 0.000 2.484 70 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 70 H C 0.456 175.732 175.328 -0.085 0.000 1.065 70 H CA 0.350 56.343 56.048 -0.091 0.000 1.118 70 H CB -2.128 27.593 29.762 -0.068 0.000 1.511 70 H HN 0.559 nan 8.280 nan 0.000 0.403 71 C N -1.351 117.928 119.300 -0.034 0.000 2.665 71 C HA 0.017 4.477 4.460 -0.000 0.000 0.416 71 C C 2.119 177.120 174.990 0.019 0.000 1.305 71 C CA -0.424 58.585 59.018 -0.015 0.000 1.903 71 C CB 0.770 28.502 27.740 -0.013 0.000 2.704 71 C HN 0.681 nan 8.230 nan 0.000 0.629 72 E N 0.641 120.862 120.200 0.035 0.000 2.204 72 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 72 E C 0.857 177.484 176.600 0.044 0.000 0.989 72 E CA 0.943 57.371 56.400 0.046 0.000 0.824 72 E CB -0.058 29.684 29.700 0.071 0.000 0.756 72 E HN 0.795 nan 8.360 nan 0.000 0.477 73 N N 0.387 119.115 118.700 0.046 0.000 2.886 73 N HA 0.253 4.993 4.740 -0.000 0.000 0.285 73 N C -1.256 174.281 175.510 0.044 0.000 1.706 73 N CA -0.364 52.713 53.050 0.045 0.000 0.904 73 N CB 0.619 39.136 38.487 0.050 0.000 1.224 73 N HN -0.053 nan 8.380 nan 0.000 0.488 74 A N 2.143 124.982 122.820 0.031 0.000 2.484 74 A HA 0.244 4.564 4.320 -0.000 0.000 0.268 74 A C -1.538 176.060 177.584 0.024 0.000 1.114 74 A CA -0.944 51.107 52.037 0.024 0.000 0.780 74 A CB 0.377 19.374 19.000 -0.005 0.000 1.061 74 A HN 0.458 nan 8.150 nan 0.000 0.505 75 P HA -0.112 nan 4.420 nan 0.000 0.218 75 P C 1.314 178.620 177.300 0.010 0.000 1.149 75 P CA 1.518 64.631 63.100 0.021 0.000 0.817 75 P CB -0.079 31.636 31.700 0.024 0.000 0.785 76 C N -3.230 116.072 119.300 0.002 0.000 2.481 76 C HA 0.094 4.554 4.460 -0.000 0.000 0.275 76 C C 2.496 177.485 174.990 -0.001 0.000 1.419 76 C CA -0.235 58.779 59.018 -0.006 0.000 1.773 76 C CB -1.610 26.117 27.740 -0.022 0.000 1.862 76 C HN 0.055 nan 8.230 nan 0.000 0.530 77 V N 2.006 121.921 119.914 0.002 0.000 2.407 77 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 77 V C 3.043 179.152 176.094 0.024 0.000 1.041 77 V CA 2.127 64.437 62.300 0.017 0.000 1.040 77 V CB -1.213 30.622 31.823 0.020 0.000 0.671 77 V HN 0.581 nan 8.190 nan 0.000 0.455 78 A N -0.396 122.436 122.820 0.020 0.000 1.972 78 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 78 A C 2.050 179.644 177.584 0.015 0.000 1.169 78 A CA 1.631 53.680 52.037 0.019 0.000 0.635 78 A CB -0.215 18.796 19.000 0.018 0.000 0.810 78 A HN 0.543 nan 8.150 nan 0.000 0.446 79 K N -1.157 119.250 120.400 0.011 0.000 2.438 79 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 79 K C 1.191 177.797 176.600 0.010 0.000 1.033 79 K CA 0.442 56.734 56.287 0.008 0.000 1.089 79 K CB 0.613 33.113 32.500 0.002 0.000 0.857 79 K HN 0.349 nan 8.250 nan 0.000 0.522 80 G N 1.445 110.255 108.800 0.016 0.000 2.985 80 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 80 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 80 G C 0.597 175.514 174.900 0.028 0.000 1.165 80 G CA -0.199 44.914 45.100 0.022 0.000 0.776 80 G HN 0.415 nan 8.290 nan 0.000 0.541 81 N N -0.260 118.455 118.700 0.025 0.000 2.721 81 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 81 N C 1.405 176.933 175.510 0.030 0.000 1.072 81 N CA 1.460 54.524 53.050 0.024 0.000 0.710 81 N CB -1.258 37.240 38.487 0.019 0.000 0.993 81 N HN 1.037 nan 8.380 nan 0.000 0.547 82 G N -2.077 106.747 108.800 0.040 0.000 2.175 82 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 82 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 82 G C 0.879 175.818 174.900 0.066 0.000 0.982 82 G CA 0.994 46.123 45.100 0.047 0.000 0.641 82 G HN 1.100 nan 8.290 nan 0.000 0.527 83 A N -0.766 122.093 122.820 0.065 0.000 2.169 83 A HA 0.638 4.957 4.320 -0.000 0.000 0.212 83 A C 0.943 178.588 177.584 0.102 0.000 1.153 83 A CA 1.610 53.692 52.037 0.075 0.000 0.756 83 A CB 0.313 19.348 19.000 0.059 0.000 0.813 83 A HN 1.136 nan 8.150 nan 0.000 0.471 84 V N 0.126 120.102 119.914 0.104 0.000 2.709 84 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 84 V C -0.836 175.347 176.094 0.147 0.000 1.062 84 V CA -0.823 61.523 62.300 0.077 0.000 0.901 84 V CB 1.333 33.153 31.823 -0.005 0.000 1.003 84 V HN 0.453 nan 8.190 nan 0.000 0.425 85 Y N 1.132 121.429 120.300 -0.005 0.000 2.605 85 Y HA 0.801 5.351 4.550 -0.000 0.000 0.343 85 Y C -0.597 175.312 175.900 0.016 0.000 1.036 85 Y CA -1.426 56.676 58.100 0.003 0.000 1.065 85 Y CB 1.778 40.238 38.460 0.000 0.000 1.288 85 Y HN 0.598 nan 8.280 nan 0.000 0.481 86 Q N 2.662 122.518 119.800 0.093 0.000 2.331 86 Q HA 0.498 4.838 4.340 -0.000 0.000 0.267 86 Q C -1.075 174.998 176.000 0.123 0.000 1.006 86 Q CA -0.884 54.935 55.803 0.027 0.000 0.818 86 Q CB 1.388 30.150 28.738 0.039 0.000 1.276 86 Q HN 0.898 nan 8.270 nan 0.000 0.450 87 R N 2.361 122.916 120.500 0.091 0.000 2.543 87 R HA 0.145 4.485 4.340 -0.000 0.000 0.268 87 R C 0.582 176.936 176.300 0.091 0.000 1.067 87 R CA -0.417 55.767 56.100 0.140 0.000 1.142 87 R CB 0.622 31.012 30.300 0.149 0.000 1.110 87 R HN 0.738 nan 8.270 nan 0.000 0.549 88 E N 1.061 121.310 120.200 0.083 0.000 2.160 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 88 E C 0.718 177.331 176.600 0.022 0.000 0.991 88 E CA 1.637 58.066 56.400 0.048 0.000 0.810 88 E CB -0.032 29.693 29.700 0.041 0.000 0.742 88 E HN 0.601 nan 8.360 nan 0.000 0.466 89 D N -0.954 119.468 120.400 0.038 0.000 2.336 89 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 89 D C 1.252 177.555 176.300 0.005 0.000 1.061 89 D CA 0.738 54.736 54.000 -0.003 0.000 0.875 89 D CB 0.220 41.061 40.800 0.068 0.000 0.904 89 D HN 0.232 nan 8.370 nan 0.000 0.525 90 G N 0.135 108.941 108.800 0.011 0.000 2.217 90 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 90 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 90 G C 0.244 175.164 174.900 0.032 0.000 0.990 90 G CA 0.033 45.124 45.100 -0.015 0.000 0.627 90 G HN 0.437 nan 8.290 nan 0.000 0.522 91 I N 1.736 122.342 120.570 0.061 0.000 2.556 91 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 91 I C 0.621 176.802 176.117 0.107 0.000 1.114 91 I CA -0.254 61.090 61.300 0.073 0.000 1.418 91 I CB 1.249 39.259 38.000 0.016 0.000 1.394 91 I HN -0.089 nan 8.210 nan 0.000 0.552 92 V N 8.218 128.299 119.914 0.277 0.000 2.370 92 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 92 V C 0.101 176.086 176.094 -0.183 0.000 1.029 92 V CA -0.420 61.847 62.300 -0.056 0.000 0.870 92 V CB 1.197 32.946 31.823 -0.124 0.000 0.984 92 V HN 0.463 nan 8.190 nan 0.000 0.451 93 L N 5.567 126.518 121.223 -0.453 0.000 2.362 93 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 93 L C -0.429 176.203 176.870 -0.397 0.000 1.002 93 L CA -0.661 53.917 54.840 -0.437 0.000 0.818 93 L CB 2.479 44.258 42.059 -0.465 0.000 1.298 93 L HN 0.439 nan 8.230 nan 0.000 0.420 94 I N 1.728 122.187 120.570 -0.184 0.000 2.474 94 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 94 I C 0.223 176.371 176.117 0.052 0.000 1.048 94 I CA -0.100 61.161 61.300 -0.064 0.000 1.383 94 I CB 0.998 38.950 38.000 -0.080 0.000 1.412 94 I HN 0.571 nan 8.210 nan 0.000 0.531 95 D N 8.740 129.226 120.400 0.145 0.000 2.336 95 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 95 D C -1.753 174.591 176.300 0.072 0.000 1.213 95 D CA -1.808 52.289 54.000 0.161 0.000 0.870 95 D CB 1.661 42.541 40.800 0.133 0.000 1.076 95 D HN 0.203 nan 8.370 nan 0.000 0.483 96 P HA -0.148 nan 4.420 nan 0.000 0.217 96 P C 0.804 178.117 177.300 0.022 0.000 1.148 96 P CA 1.107 64.227 63.100 0.032 0.000 0.828 96 P CB 0.482 32.209 31.700 0.045 0.000 0.783 97 E N -0.855 119.359 120.200 0.023 0.000 2.162 97 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 97 E C 1.813 178.427 176.600 0.024 0.000 0.953 97 E CA 0.667 57.077 56.400 0.017 0.000 0.849 97 E CB -0.391 29.314 29.700 0.009 0.000 0.810 97 E HN 0.294 nan 8.360 nan 0.000 0.470 98 K N 1.117 121.534 120.400 0.028 0.000 2.147 98 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 98 K C 1.980 178.609 176.600 0.049 0.000 1.049 98 K CA 1.100 57.407 56.287 0.034 0.000 0.936 98 K CB -0.025 32.495 32.500 0.033 0.000 0.722 98 K HN 0.002 nan 8.250 nan 0.000 0.446 99 A N 1.575 124.427 122.820 0.055 0.000 2.119 99 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 99 A C 0.396 178.040 177.584 0.099 0.000 1.152 99 A CA 0.367 52.448 52.037 0.075 0.000 0.708 99 A CB -0.108 18.931 19.000 0.064 0.000 0.805 99 A HN 0.131 nan 8.150 nan 0.000 0.460 100 K N -0.400 120.040 120.400 0.067 0.000 2.511 100 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 100 K C 1.129 177.815 176.600 0.144 0.000 1.008 100 K CA 0.786 57.116 56.287 0.072 0.000 1.050 100 K CB -0.071 32.450 32.500 0.036 0.000 0.889 100 K HN 0.645 nan 8.250 nan 0.000 0.484 101 G N 2.827 111.782 108.800 0.259 0.000 2.159 101 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 101 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 101 G C -0.256 174.812 174.900 0.279 0.000 0.977 101 G CA 0.098 45.384 45.100 0.309 0.000 0.652 101 G HN 0.572 nan 8.290 nan 0.000 0.531 102 K N 0.423 121.020 120.400 0.328 0.000 2.499 102 K HA 0.363 4.683 4.320 -0.000 0.000 0.215 102 K C 1.183 177.844 176.600 0.101 0.000 1.041 102 K CA -0.571 55.811 56.287 0.158 0.000 1.031 102 K CB 0.854 33.426 32.500 0.120 0.000 1.479 102 K HN 0.167 nan 8.250 nan 0.000 0.518 103 K N 1.035 121.263 120.400 -0.287 0.000 2.280 103 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 103 K C 0.789 177.255 176.600 -0.224 0.000 1.047 103 K CA 1.252 57.189 56.287 -0.583 0.000 0.942 103 K CB 0.202 32.148 32.500 -0.923 0.000 0.739 103 K HN 0.345 nan 8.250 nan 0.000 0.457 104 E N 1.189 121.309 120.200 -0.134 0.000 2.209 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 104 E C 1.681 178.257 176.600 -0.041 0.000 0.993 104 E CA 0.707 57.058 56.400 -0.082 0.000 0.819 104 E CB -0.293 29.374 29.700 -0.056 0.000 0.745 104 E HN 0.233 nan 8.360 nan 0.000 0.477 105 L N 0.288 121.511 121.223 -0.001 0.000 2.079 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 105 L C 2.153 179.020 176.870 -0.006 0.000 1.081 105 L CA 0.990 55.838 54.840 0.014 0.000 0.752 105 L CB -0.493 41.599 42.059 0.054 0.000 0.896 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 L N -0.554 120.663 121.223 -0.010 0.000 2.081 106 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 106 L C 2.014 178.847 176.870 -0.061 0.000 1.080 106 L CA 1.288 56.103 54.840 -0.043 0.000 0.754 106 L CB -0.808 41.217 42.059 -0.057 0.000 0.893 106 L HN 0.361 nan 8.230 nan 0.000 0.433 107 D N -0.444 119.921 120.400 -0.059 0.000 2.312 107 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 107 D C 2.096 178.369 176.300 -0.045 0.000 0.964 107 D CA 1.679 55.644 54.000 -0.058 0.000 0.877 107 D CB -0.065 40.700 40.800 -0.059 0.000 0.924 107 D HN 0.453 nan 8.370 nan 0.000 0.515 108 T N -2.185 112.349 114.554 -0.034 0.000 3.160 108 T HA -0.015 4.335 4.350 -0.000 0.000 0.257 108 T C 1.016 175.705 174.700 -0.018 0.000 1.147 108 T CA -0.216 61.870 62.100 -0.023 0.000 1.064 108 T CB -0.497 68.363 68.868 -0.014 0.000 0.949 108 T HN -0.020 nan 8.240 nan 0.000 0.526 109 C N 3.251 122.537 119.300 -0.025 0.000 2.246 109 C HA 0.498 4.958 4.460 -0.000 0.000 0.329 109 C C -1.015 173.959 174.990 -0.027 0.000 1.221 109 C CA -1.707 57.309 59.018 -0.002 0.000 1.697 109 C CB 0.826 28.563 27.740 -0.005 0.000 2.312 109 C HN 0.383 nan 8.230 nan 0.000 0.509 110 P HA -0.042 nan 4.420 nan 0.000 0.221 110 P C 0.374 177.493 177.300 -0.301 0.000 1.150 110 P CA 1.290 64.263 63.100 -0.212 0.000 0.800 110 P CB 0.044 31.551 31.700 -0.323 0.000 0.787 111 Y N -1.226 119.057 120.300 -0.028 0.000 2.500 111 Y HA 0.314 4.864 4.550 -0.000 0.000 0.270 111 Y C 1.762 177.641 175.900 -0.035 0.000 1.134 111 Y CA 0.457 58.547 58.100 -0.018 0.000 1.293 111 Y CB -0.719 37.738 38.460 -0.005 0.000 1.063 111 Y HN -0.085 nan 8.280 nan 0.000 0.534 112 G N 1.071 109.899 108.800 0.048 0.000 2.323 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 112 G C 0.705 175.557 174.900 -0.081 0.000 1.040 112 G CA 0.633 45.702 45.100 -0.052 0.000 0.942 112 G HN 0.587 nan 8.290 nan 0.000 0.506 113 V N -3.345 116.561 119.914 -0.014 0.000 3.647 113 V HA 0.576 4.696 4.120 -0.000 0.000 0.279 113 V C 1.254 177.351 176.094 0.004 0.000 1.314 113 V CA 0.630 62.959 62.300 0.048 0.000 1.125 113 V CB -0.121 31.741 31.823 0.066 0.000 0.907 113 V HN 0.427 nan 8.190 nan 0.000 0.434 114 M N 1.063 120.568 119.600 -0.158 0.000 2.277 114 M HA 0.558 5.038 4.480 -0.000 0.000 0.350 114 M C -1.261 174.842 176.300 -0.327 0.000 1.180 114 M CA -0.301 54.917 55.300 -0.138 0.000 1.103 114 M CB 1.530 34.070 32.600 -0.099 0.000 1.577 114 M HN 0.206 nan 8.290 nan 0.000 0.459 115 Y N 0.795 121.017 120.300 -0.130 0.000 2.462 115 Y HA 0.311 4.861 4.550 -0.000 0.000 0.346 115 Y C -0.815 175.025 175.900 -0.100 0.000 0.976 115 Y CA -0.898 57.047 58.100 -0.258 0.000 1.044 115 Y CB 1.411 39.395 38.460 -0.794 0.000 1.230 115 Y HN 0.639 nan 8.280 nan 0.000 0.455 116 W N 5.621 126.916 121.300 -0.008 0.000 2.335 116 W HA 0.204 4.864 4.660 -0.000 0.000 0.306 116 W C -0.668 176.073 176.519 0.370 0.000 1.216 116 W CA -0.374 57.055 57.345 0.140 0.000 1.237 116 W CB 0.983 30.496 29.460 0.088 0.000 1.243 116 W HN 0.553 nan 8.180 nan 0.000 0.493 117 N N 4.905 123.460 118.700 -0.243 0.000 2.420 117 N HA -0.042 4.697 4.740 -0.000 0.000 0.249 117 N C 0.949 176.129 175.510 -0.549 0.000 1.033 117 N CA 0.288 53.234 53.050 -0.173 0.000 0.944 117 N CB 1.025 39.446 38.487 -0.110 0.000 1.113 117 N HN 0.465 nan 8.380 nan 0.000 0.502 118 E N 2.682 122.765 120.200 -0.196 0.000 2.051 118 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 118 E C 1.056 177.613 176.600 -0.072 0.000 0.991 118 E CA 1.145 57.517 56.400 -0.046 0.000 0.799 118 E CB 0.117 29.880 29.700 0.105 0.000 0.748 118 E HN 0.781 nan 8.360 nan 0.000 0.449 119 E N 0.421 120.569 120.200 -0.085 0.000 2.106 119 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 119 E C 1.466 178.012 176.600 -0.091 0.000 0.984 119 E CA 0.832 57.192 56.400 -0.067 0.000 0.806 119 E CB 0.246 29.908 29.700 -0.064 0.000 0.750 119 E HN 0.074 nan 8.360 nan 0.000 0.458 120 E N 0.498 120.608 120.200 -0.150 0.000 2.442 120 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 120 E C -0.069 176.397 176.600 -0.222 0.000 1.030 120 E CA 0.028 56.338 56.400 -0.150 0.000 0.869 120 E CB 0.116 29.735 29.700 -0.134 0.000 0.857 120 E HN 0.254 nan 8.360 nan 0.000 0.505 121 N N 0.582 119.062 118.700 -0.367 0.000 2.696 121 N HA -0.174 4.566 4.740 -0.000 0.000 0.256 121 N C -0.853 174.230 175.510 -0.712 0.000 1.031 121 N CA 0.718 53.492 53.050 -0.460 0.000 0.730 121 N CB -1.185 37.311 38.487 0.016 0.000 0.894 121 N HN 0.081 nan 8.380 nan 0.000 0.544 122 V N -0.963 118.261 119.914 -1.150 0.000 3.147 122 V HA 0.742 4.862 4.120 -0.000 0.000 0.299 122 V C -0.899 174.923 176.094 -0.455 0.000 1.302 122 V CA -0.389 61.557 62.300 -0.591 0.000 1.015 122 V CB 2.135 33.833 31.823 -0.209 0.000 1.086 122 V HN 0.388 nan 8.190 nan 0.000 0.437 123 A N 4.417 127.245 122.820 0.014 0.000 2.388 123 A HA 0.787 5.107 4.320 -0.000 0.000 0.257 123 A C -0.297 177.286 177.584 -0.002 0.000 1.095 123 A CA -0.122 51.996 52.037 0.134 0.000 0.791 123 A CB 0.506 19.619 19.000 0.188 0.000 1.029 123 A HN 0.860 nan 8.150 nan 0.000 0.489 124 Q N 0.226 120.020 119.800 -0.010 0.000 2.456 124 Q HA 0.637 4.977 4.340 -0.000 0.000 0.283 124 Q C -1.166 174.556 176.000 -0.463 0.000 1.084 124 Q CA -0.979 54.710 55.803 -0.189 0.000 0.801 124 Q CB 2.710 31.505 28.738 0.094 0.000 1.434 124 Q HN 0.856 nan 8.270 nan 0.000 0.419 125 K N -1.747 118.022 120.400 -1.052 0.000 2.770 125 K HA 0.336 4.656 4.320 -0.000 0.000 0.289 125 K C -1.253 174.664 176.600 -1.139 0.000 1.051 125 K CA -0.777 54.856 56.287 -1.090 0.000 0.814 125 K CB -0.079 32.178 32.500 -0.406 0.000 1.512 125 K HN 0.595 nan 8.250 nan 0.000 0.368 126 C N 1.962 120.987 119.300 -0.458 0.000 2.334 126 C HA 0.155 4.615 4.460 -0.000 0.000 0.395 126 C C 1.468 176.393 174.990 -0.108 0.000 1.507 126 C CA 1.241 60.201 59.018 -0.098 0.000 1.494 126 C CB -1.097 26.690 27.740 0.078 0.000 2.509 126 C HN 0.765 nan 8.230 nan 0.000 0.599 127 T N 2.524 117.078 114.554 -0.001 0.000 3.040 127 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 127 T C 0.879 175.638 174.700 0.098 0.000 1.005 127 T CA 0.296 62.436 62.100 0.067 0.000 0.906 127 T CB -0.241 68.643 68.868 0.026 0.000 1.082 127 T HN 1.000 nan 8.240 nan 0.000 0.531 128 M N 1.375 121.014 119.600 0.066 0.000 2.461 128 M HA -0.236 4.244 4.480 -0.000 0.000 0.203 128 M C -0.003 176.173 176.300 -0.208 0.000 0.428 128 M CA 0.327 55.543 55.300 -0.140 0.000 0.509 128 M CB -2.197 30.156 32.600 -0.411 0.000 1.851 128 M HN 0.674 nan 8.290 nan 0.000 0.834 129 C N -0.629 118.620 119.300 -0.085 0.000 3.267 129 C HA -0.173 4.287 4.460 -0.000 0.000 0.260 129 C C 2.025 176.777 174.990 -0.396 0.000 1.396 129 C CA 0.523 59.425 59.018 -0.194 0.000 2.176 129 C CB -3.061 24.401 27.740 -0.463 0.000 1.417 129 C HN 0.897 nan 8.230 nan 0.000 0.517 130 A N 1.322 124.024 122.820 -0.197 0.000 1.978 130 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 130 A C 2.118 179.448 177.584 -0.423 0.000 1.170 130 A CA 1.963 53.896 52.037 -0.174 0.000 0.636 130 A CB -0.599 18.495 19.000 0.158 0.000 0.810 130 A HN 1.033 nan 8.150 nan 0.000 0.448 131 H N -0.458 117.978 119.070 -1.057 0.000 2.421 131 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 131 H C 1.759 176.641 175.328 -0.742 0.000 1.087 131 H CA 1.571 56.826 56.048 -1.321 0.000 1.330 131 H CB -0.778 28.072 29.762 -1.520 0.000 1.388 131 H HN 0.466 nan 8.280 nan 0.000 0.526 132 L N 0.251 120.669 121.223 -1.341 0.000 2.127 132 L HA -0.010 4.330 4.340 -0.000 0.000 0.203 132 L C 2.874 179.469 176.870 -0.458 0.000 1.080 132 L CA 0.400 54.596 54.840 -1.073 0.000 0.768 132 L CB -0.221 40.917 42.059 -1.535 0.000 0.924 132 L HN 0.138 nan 8.230 nan 0.000 0.444 133 L N -0.379 120.617 121.223 -0.377 0.000 2.201 133 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 133 L C 1.551 178.419 176.870 -0.003 0.000 1.105 133 L CA 0.793 55.556 54.840 -0.127 0.000 0.775 133 L CB -0.483 41.432 42.059 -0.239 0.000 0.913 133 L HN 0.262 nan 8.230 nan 0.000 0.440 134 D N -0.822 119.548 120.400 -0.050 0.000 2.355 134 D HA -0.030 4.610 4.640 -0.000 0.000 0.218 134 D C 0.418 176.743 176.300 0.041 0.000 1.004 134 D CA 0.641 54.675 54.000 0.056 0.000 0.880 134 D CB 0.055 40.942 40.800 0.146 0.000 0.911 134 D HN 0.156 nan 8.370 nan 0.000 0.528 135 D N 0.714 121.105 120.400 -0.015 0.000 2.303 135 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 135 D C 0.999 177.334 176.300 0.059 0.000 1.068 135 D CA -0.274 53.735 54.000 0.015 0.000 0.830 135 D CB 1.425 42.204 40.800 -0.035 0.000 1.109 135 D HN -0.247 nan 8.370 nan 0.000 0.496 136 E N 1.612 121.847 120.200 0.058 0.000 2.153 136 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 136 E C 1.598 178.226 176.600 0.046 0.000 0.988 136 E CA 0.649 57.079 56.400 0.051 0.000 0.811 136 E CB 0.136 29.859 29.700 0.039 0.000 0.746 136 E HN 0.403 nan 8.360 nan 0.000 0.466 137 S N 0.248 115.984 115.700 0.059 0.000 2.419 137 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 137 S C 0.628 175.284 174.600 0.094 0.000 1.019 137 S CA 0.249 58.486 58.200 0.061 0.000 0.982 137 S CB -0.263 62.979 63.200 0.069 0.000 0.789 137 S HN 0.450 nan 8.310 nan 0.000 0.490 138 W N 2.822 124.051 121.300 -0.118 0.000 2.598 138 W HA 0.342 5.002 4.660 -0.000 0.000 0.396 138 W C 1.093 177.520 176.519 -0.153 0.000 1.142 138 W CA -0.584 56.658 57.345 -0.171 0.000 1.568 138 W CB -0.070 29.241 29.460 -0.248 0.000 1.637 138 W HN 0.240 nan 8.180 nan 0.000 0.417 139 A N 6.817 129.364 122.820 -0.454 0.000 1.917 139 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 139 A C -0.335 176.868 177.584 -0.636 0.000 1.182 139 A CA 1.517 53.282 52.037 -0.454 0.000 0.633 139 A CB -1.669 17.120 19.000 -0.351 0.000 0.819 139 A HN 0.500 nan 8.150 nan 0.000 0.448 140 P HA -0.125 nan 4.420 nan 0.000 0.218 140 P C 0.060 177.041 177.300 -0.531 0.000 1.148 140 P CA 1.210 63.732 63.100 -0.964 0.000 0.822 140 P CB -0.123 30.610 31.700 -1.612 0.000 0.784 141 K N -1.460 118.634 120.400 -0.509 0.000 3.071 141 K HA -0.191 4.129 4.320 -0.000 0.000 0.265 141 K C 0.235 176.879 176.600 0.073 0.000 1.060 141 K CA 0.663 56.927 56.287 -0.038 0.000 0.767 141 K CB -1.965 30.544 32.500 0.015 0.000 1.241 141 K HN 0.408 nan 8.250 nan 0.000 0.486 142 M N -3.518 116.093 119.600 0.017 0.000 2.578 142 M HA 0.554 5.034 4.480 -0.000 0.000 0.276 142 M C -3.075 173.068 176.300 -0.261 0.000 1.245 142 M CA -2.376 52.760 55.300 -0.274 0.000 0.871 142 M CB 2.366 34.884 32.600 -0.137 0.000 1.722 142 M HN -0.341 nan 8.290 nan 0.000 0.473 143 P HA 0.215 nan 4.420 nan 0.000 0.271 143 P C -0.003 177.145 177.300 -0.254 0.000 1.233 143 P CA -0.396 62.415 63.100 -0.482 0.000 0.789 143 P CB 0.468 31.826 31.700 -0.571 0.000 0.951 144 R N 0.430 120.791 120.500 -0.232 0.000 2.120 144 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 144 R C 1.895 178.120 176.300 -0.125 0.000 1.123 144 R CA 1.190 57.220 56.100 -0.116 0.000 0.975 144 R CB -1.856 28.344 30.300 -0.167 0.000 0.866 144 R HN 0.557 nan 8.270 nan 0.000 0.446 145 C N 0.551 119.708 119.300 -0.239 0.000 2.396 145 C HA -0.117 4.343 4.460 -0.000 0.000 0.281 145 C C 2.896 177.551 174.990 -0.558 0.000 1.208 145 C CA 0.908 59.693 59.018 -0.387 0.000 1.754 145 C CB -1.424 25.874 27.740 -0.737 0.000 2.044 145 C HN 0.529 nan 8.230 nan 0.000 0.449 146 A N -0.349 122.000 122.820 -0.784 0.000 1.927 146 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 146 A C 2.164 179.661 177.584 -0.145 0.000 1.185 146 A CA 2.299 54.016 52.037 -0.534 0.000 0.639 146 A CB -1.283 17.526 19.000 -0.318 0.000 0.820 146 A HN 0.867 nan 8.150 nan 0.000 0.451 147 H N -1.102 117.861 119.070 -0.179 0.000 2.428 147 H HA -0.043 4.513 4.556 -0.000 0.000 0.296 147 H C 1.504 176.787 175.328 -0.075 0.000 1.062 147 H CA 1.347 57.345 56.048 -0.083 0.000 1.350 147 H CB 0.132 29.907 29.762 0.022 0.000 1.403 147 H HN 0.449 nan 8.280 nan 0.000 0.533 148 N N 0.078 118.707 118.700 -0.119 0.000 2.446 148 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 148 N C 0.294 175.731 175.510 -0.121 0.000 1.054 148 N CA 0.050 53.016 53.050 -0.139 0.000 0.905 148 N CB -0.219 38.229 38.487 -0.066 0.000 0.973 148 N HN 0.145 nan 8.380 nan 0.000 0.448 149 C N 0.145 119.401 119.300 -0.073 0.000 2.563 149 C HA 0.226 4.686 4.460 -0.000 0.000 0.411 149 C C 1.855 176.742 174.990 -0.171 0.000 1.386 149 C CA 0.113 59.118 59.018 -0.021 0.000 1.703 149 C CB -0.301 27.495 27.740 0.094 0.000 2.596 149 C HN 0.554 nan 8.230 nan 0.000 0.605 150 G N 2.028 110.738 108.800 -0.149 0.000 3.192 150 G HA2 0.119 4.079 3.960 -0.000 0.000 0.239 150 G HA3 0.119 4.079 3.960 -0.000 0.000 0.239 150 G C 0.941 175.719 174.900 -0.205 0.000 1.084 150 G CA 0.102 45.072 45.100 -0.215 0.000 0.784 150 G HN 0.695 nan 8.290 nan 0.000 0.540 151 S N 0.431 116.057 115.700 -0.124 0.000 2.578 151 S HA 0.249 4.719 4.470 -0.000 0.000 0.231 151 S C 0.376 175.138 174.600 0.269 0.000 0.994 151 S CA -0.661 57.600 58.200 0.102 0.000 0.956 151 S CB -0.106 63.156 63.200 0.103 0.000 0.870 151 S HN 0.363 nan 8.310 nan 0.000 0.494 152 F N -0.135 119.856 119.950 0.068 0.000 3.091 152 F HA -0.231 4.296 4.527 -0.000 0.000 0.288 152 F C 1.141 176.975 175.800 0.055 0.000 0.907 152 F CA -0.116 57.927 58.000 0.072 0.000 1.028 152 F CB -2.413 36.618 39.000 0.051 0.000 1.022 152 F HN 0.094 nan 8.300 nan 0.000 0.665 153 V N -1.938 118.047 119.914 0.118 0.000 2.535 153 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 153 V C 1.078 177.108 176.094 -0.106 0.000 1.045 153 V CA 1.356 63.629 62.300 -0.045 0.000 1.058 153 V CB -0.236 31.443 31.823 -0.240 0.000 0.689 153 V HN 0.309 nan 8.190 nan 0.000 0.461 154 Y N 0.207 120.562 120.300 0.092 0.000 2.320 154 Y HA 0.535 5.085 4.550 -0.000 0.000 0.324 154 Y C 0.354 176.331 175.900 0.129 0.000 1.190 154 Y CA -0.570 57.592 58.100 0.103 0.000 1.215 154 Y CB 0.830 39.345 38.460 0.093 0.000 1.221 154 Y HN 0.089 nan 8.280 nan 0.000 0.486 155 E N 3.013 123.405 120.200 0.319 0.000 2.316 155 E HA 0.277 4.627 4.350 -0.000 0.000 0.254 155 E C -2.073 174.706 176.600 0.298 0.000 0.902 155 E CA -0.561 55.987 56.400 0.248 0.000 0.801 155 E CB 0.690 30.482 29.700 0.153 0.000 1.270 155 E HN 0.509 nan 8.360 nan 0.000 0.414 156 F N 6.393 126.432 119.950 0.149 0.000 2.411 156 F HA 0.512 5.039 4.527 0.000 0.000 0.352 156 F C -1.486 174.405 175.800 0.151 0.000 1.123 156 F CA -0.691 57.395 58.000 0.143 0.000 1.044 156 F CB 0.556 39.613 39.000 0.094 0.000 1.135 156 F HN 0.395 nan 8.300 nan 0.000 0.461 157 L N 3.008 124.008 121.223 -0.371 0.000 2.359 157 L HA 0.658 4.998 4.340 -0.000 0.000 0.256 157 L C -1.503 175.220 176.870 -0.245 0.000 1.026 157 L CA -1.316 53.405 54.840 -0.199 0.000 0.828 157 L CB 1.842 43.873 42.059 -0.048 0.000 1.406 157 L HN 0.511 nan 8.230 nan 0.000 0.413 158 K N 0.247 120.569 120.400 -0.130 0.000 2.535 158 K HA 0.751 5.071 4.320 -0.000 0.000 0.253 158 K C -1.123 175.423 176.600 -0.090 0.000 0.953 158 K CA -0.104 56.060 56.287 -0.205 0.000 0.863 158 K CB 1.527 33.825 32.500 -0.336 0.000 1.111 158 K HN 0.996 nan 8.250 nan 0.000 0.431 159 T N 0.542 115.099 114.554 0.004 0.000 2.637 159 T HA 0.343 4.693 4.350 -0.000 0.000 0.303 159 T C -0.987 173.758 174.700 0.075 0.000 1.288 159 T CA -0.415 61.691 62.100 0.010 0.000 1.040 159 T CB 0.934 69.787 68.868 -0.026 0.000 1.644 159 T HN 0.627 nan 8.240 nan 0.000 0.480 160 T N 0.563 115.130 114.554 0.022 0.000 2.899 160 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 160 T C -2.011 172.703 174.700 0.024 0.000 1.004 160 T CA -1.300 60.822 62.100 0.036 0.000 1.043 160 T CB 0.841 69.708 68.868 -0.001 0.000 1.013 160 T HN 0.303 nan 8.240 nan 0.000 0.518 161 P HA -0.035 nan 4.420 nan 0.000 0.218 161 P C 1.212 178.475 177.300 -0.062 0.000 1.149 161 P CA 0.855 63.978 63.100 0.037 0.000 0.817 161 P CB 0.087 31.845 31.700 0.096 0.000 0.785 162 E N -0.098 120.077 120.200 -0.041 0.000 2.031 162 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 162 E C 2.156 178.700 176.600 -0.093 0.000 0.994 162 E CA 1.704 58.072 56.400 -0.053 0.000 0.800 162 E CB -1.424 28.256 29.700 -0.032 0.000 0.752 162 E HN 0.125 nan 8.360 nan 0.000 0.447 163 A N 0.468 123.226 122.820 -0.104 0.000 1.902 163 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 163 A C 2.201 179.659 177.584 -0.210 0.000 1.181 163 A CA 2.000 53.960 52.037 -0.128 0.000 0.623 163 A CB -0.532 18.404 19.000 -0.107 0.000 0.818 163 A HN 0.269 nan 8.150 nan 0.000 0.443 164 M N 0.270 119.672 119.600 -0.330 0.000 2.117 164 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 164 M C 2.148 178.204 176.300 -0.407 0.000 1.065 164 M CA 1.712 56.693 55.300 -0.533 0.000 1.114 164 M CB -0.682 31.276 32.600 -1.069 0.000 1.361 164 M HN 0.376 nan 8.290 nan 0.000 0.408 165 A N -0.135 122.523 122.820 -0.270 0.000 1.908 165 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 165 A C 2.284 179.781 177.584 -0.146 0.000 1.181 165 A CA 2.151 54.086 52.037 -0.171 0.000 0.627 165 A CB -0.882 18.065 19.000 -0.088 0.000 0.818 165 A HN 0.624 nan 8.150 nan 0.000 0.445 166 K N -0.132 120.187 120.400 -0.134 0.000 2.026 166 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 166 K C 2.186 178.716 176.600 -0.116 0.000 1.048 166 K CA 1.806 58.032 56.287 -0.100 0.000 0.929 166 K CB -0.224 32.225 32.500 -0.084 0.000 0.713 166 K HN 0.434 nan 8.250 nan 0.000 0.439 167 K N 0.456 120.760 120.400 -0.161 0.000 2.057 167 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 167 K C 1.939 178.434 176.600 -0.176 0.000 1.049 167 K CA 1.409 57.598 56.287 -0.163 0.000 0.931 167 K CB -0.011 32.365 32.500 -0.205 0.000 0.714 167 K HN 0.007 nan 8.250 nan 0.000 0.440 168 V N 1.535 121.295 119.914 -0.256 0.000 2.287 168 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 168 V C 2.365 178.402 176.094 -0.095 0.000 1.053 168 V CA 2.326 64.483 62.300 -0.238 0.000 1.027 168 V CB -0.506 31.142 31.823 -0.292 0.000 0.646 168 V HN 0.501 nan 8.190 nan 0.000 0.447 169 E N 0.038 120.192 120.200 -0.076 0.000 2.028 169 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 169 E C 2.198 178.785 176.600 -0.023 0.000 0.988 169 E CA 1.547 57.928 56.400 -0.032 0.000 0.799 169 E CB -0.113 29.569 29.700 -0.030 0.000 0.755 169 E HN 0.726 nan 8.360 nan 0.000 0.447 170 E N 0.302 120.480 120.200 -0.036 0.000 2.085 170 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 170 E C 1.770 178.364 176.600 -0.009 0.000 0.994 170 E CA 1.389 57.775 56.400 -0.023 0.000 0.801 170 E CB -0.058 29.623 29.700 -0.032 0.000 0.743 170 E HN 0.368 nan 8.360 nan 0.000 0.453 171 E N -0.607 119.584 120.200 -0.016 0.000 2.479 171 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 171 E C 0.624 177.246 176.600 0.037 0.000 1.049 171 E CA 0.197 56.603 56.400 0.009 0.000 0.870 171 E CB 0.721 30.419 29.700 -0.003 0.000 0.944 171 E HN 0.342 nan 8.360 nan 0.000 0.492 172 G N 2.081 110.901 108.800 0.034 0.000 2.249 172 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 172 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 172 G C 0.202 175.163 174.900 0.101 0.000 1.036 172 G CA 0.033 45.173 45.100 0.067 0.000 0.824 172 G HN 0.177 nan 8.290 nan 0.000 0.504 173 L N -0.735 120.535 121.223 0.079 0.000 2.483 173 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 173 L C 0.874 177.886 176.870 0.237 0.000 1.213 173 L CA 0.405 55.332 54.840 0.144 0.000 0.843 173 L CB 0.394 42.483 42.059 0.050 0.000 1.107 173 L HN 0.363 nan 8.230 nan 0.000 0.487 174 E N 0.578 120.964 120.200 0.310 0.000 2.433 174 E HA 0.652 5.002 4.350 -0.000 0.000 0.273 174 E C -1.304 175.489 176.600 0.322 0.000 0.950 174 E CA -0.813 55.765 56.400 0.296 0.000 0.796 174 E CB 2.730 32.570 29.700 0.234 0.000 1.330 174 E HN 0.387 nan 8.360 nan 0.000 0.455 175 V N -1.945 118.108 119.914 0.232 0.000 3.113 175 V HA 0.613 4.733 4.120 -0.000 0.000 0.316 175 V C -0.307 175.914 176.094 0.212 0.000 1.125 175 V CA -1.026 61.387 62.300 0.188 0.000 1.026 175 V CB 1.264 33.102 31.823 0.024 0.000 1.080 175 V HN 0.591 nan 8.190 nan 0.000 0.444 176 I N 1.417 122.130 120.570 0.238 0.000 2.474 176 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 176 I C 0.660 176.957 176.117 0.301 0.000 1.048 176 I CA -0.472 60.971 61.300 0.239 0.000 1.383 176 I CB 0.936 39.104 38.000 0.280 0.000 1.412 176 I HN 0.825 nan 8.210 nan 0.000 0.531 177 K N 3.717 124.224 120.400 0.178 0.000 3.451 177 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 177 K C -2.079 174.593 176.600 0.119 0.000 0.944 177 K CA -0.193 56.152 56.287 0.097 0.000 0.734 177 K CB -1.100 31.375 32.500 -0.043 0.000 1.437 177 K HN 0.485 nan 8.250 nan 0.000 0.454 178 P HA -0.266 nan 4.420 nan 0.000 0.216 178 P C 1.360 178.707 177.300 0.079 0.000 1.150 178 P CA 1.376 64.542 63.100 0.109 0.000 0.837 178 P CB 0.059 31.821 31.700 0.104 0.000 0.786 179 E N 0.604 120.838 120.200 0.057 0.000 2.273 179 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 179 E C 1.667 178.282 176.600 0.026 0.000 1.002 179 E CA 1.201 57.623 56.400 0.036 0.000 0.828 179 E CB -1.307 28.407 29.700 0.023 0.000 0.747 179 E HN 0.317 nan 8.360 nan 0.000 0.491 180 L N 0.238 121.474 121.223 0.021 0.000 2.376 180 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 180 L C 1.671 178.563 176.870 0.037 0.000 1.133 180 L CA 0.594 55.438 54.840 0.007 0.000 0.816 180 L CB -0.697 41.339 42.059 -0.039 0.000 0.933 180 L HN 0.368 nan 8.230 nan 0.000 0.449 181 G N 0.667 109.503 108.800 0.059 0.000 2.203 181 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 181 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 181 G C 0.943 175.888 174.900 0.075 0.000 1.012 181 G CA 0.760 45.898 45.100 0.064 0.000 0.749 181 G HN 0.446 nan 8.290 nan 0.000 0.512 182 T N -2.468 112.149 114.554 0.106 0.000 3.023 182 T HA 0.229 4.579 4.350 -0.000 0.000 0.266 182 T C 1.038 175.791 174.700 0.088 0.000 1.093 182 T CA 1.095 63.264 62.100 0.115 0.000 1.129 182 T CB -0.091 68.901 68.868 0.207 0.000 0.899 182 T HN 0.896 nan 8.240 nan 0.000 0.491 183 K N 1.218 121.668 120.400 0.084 0.000 3.898 183 K HA -0.093 4.227 4.320 -0.000 0.000 0.282 183 K C -2.792 173.809 176.600 0.001 0.000 1.014 183 K CA -0.134 56.187 56.287 0.056 0.000 0.848 183 K CB -1.393 31.153 32.500 0.076 0.000 1.469 183 K HN 0.383 nan 8.250 nan 0.000 0.446 184 P HA -0.072 nan 4.420 nan 0.000 0.268 184 P C 0.273 177.429 177.300 -0.240 0.000 1.208 184 P CA 0.013 63.008 63.100 -0.175 0.000 0.777 184 P CB 0.478 32.029 31.700 -0.250 0.000 0.875 185 R N 0.489 120.909 120.500 -0.132 0.000 2.432 185 R HA 0.259 4.599 4.340 -0.000 0.000 0.260 185 R C -0.719 175.591 176.300 0.016 0.000 0.935 185 R CA -0.082 56.036 56.100 0.030 0.000 1.080 185 R CB -0.092 30.219 30.300 0.019 0.000 1.155 185 R HN 0.122 nan 8.270 nan 0.000 0.531 186 V N 2.571 122.364 119.914 -0.200 0.000 2.328 186 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 186 V C -0.993 174.863 176.094 -0.396 0.000 1.021 186 V CA -0.649 61.552 62.300 -0.165 0.000 0.838 186 V CB 0.365 32.109 31.823 -0.132 0.000 0.999 186 V HN 0.108 nan 8.190 nan 0.000 0.447 187 Y N 3.848 124.035 120.300 -0.187 0.000 2.453 187 Y HA 0.668 5.218 4.550 -0.000 0.000 0.326 187 Y C -0.407 175.245 175.900 -0.413 0.000 1.186 187 Y CA -0.799 57.198 58.100 -0.171 0.000 1.200 187 Y CB 1.492 39.931 38.460 -0.034 0.000 1.247 187 Y HN 0.494 nan 8.280 nan 0.000 0.482 188 Y N 0.547 120.972 120.300 0.207 0.000 2.409 188 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 188 Y C -0.234 175.733 175.900 0.112 0.000 0.973 188 Y CA -1.334 56.833 58.100 0.111 0.000 1.064 188 Y CB 1.962 40.457 38.460 0.058 0.000 1.207 188 Y HN 0.361 nan 8.280 nan 0.000 0.452 189 K N 2.376 122.906 120.400 0.216 0.000 2.164 189 K HA 0.317 4.637 4.320 -0.000 0.000 0.258 189 K C -0.204 176.472 176.600 0.125 0.000 0.951 189 K CA -0.358 56.021 56.287 0.153 0.000 0.844 189 K CB 0.555 33.117 32.500 0.103 0.000 1.099 189 K HN 0.817 nan 8.250 nan 0.000 0.435 190 N N 2.591 121.368 118.700 0.128 0.000 2.725 190 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 190 N C 0.492 175.887 175.510 -0.191 0.000 1.103 190 N CA 0.456 53.497 53.050 -0.015 0.000 0.707 190 N CB -0.879 37.555 38.487 -0.087 0.000 1.043 190 N HN 0.542 nan 8.380 nan 0.000 0.553 191 L N 0.635 121.879 121.223 0.036 0.000 2.265 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 191 L C 2.274 179.154 176.870 0.018 0.000 1.117 191 L CA 1.721 56.581 54.840 0.033 0.000 0.782 191 L CB -0.703 41.429 42.059 0.122 0.000 0.914 191 L HN 0.453 nan 8.230 nan 0.000 0.441 192 Y N -1.875 118.493 120.300 0.113 0.000 2.315 192 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 192 Y C 2.262 178.222 175.900 0.100 0.000 1.154 192 Y CA 0.849 59.008 58.100 0.099 0.000 1.229 192 Y CB -0.972 37.541 38.460 0.088 0.000 0.980 192 Y HN -0.001 nan 8.280 nan 0.000 0.540 193 R N -0.203 119.945 120.500 -0.586 0.000 2.105 193 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 193 R C 1.956 178.239 176.300 -0.029 0.000 1.135 193 R CA 1.633 57.555 56.100 -0.296 0.000 0.967 193 R CB -1.049 29.037 30.300 -0.358 0.000 0.861 193 R HN 0.541 nan 8.270 nan 0.000 0.442 194 F N 1.167 121.030 119.950 -0.145 0.000 2.374 194 F HA 0.062 4.589 4.527 -0.000 0.000 0.291 194 F C 1.815 177.584 175.800 -0.052 0.000 1.084 194 F CA 0.809 58.748 58.000 -0.102 0.000 1.413 194 F CB 0.330 39.251 39.000 -0.132 0.000 1.099 194 F HN -0.059 nan 8.300 nan 0.000 0.534 195 E N -0.310 119.948 120.200 0.097 0.000 2.340 195 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 195 E C 0.502 177.121 176.600 0.032 0.000 0.996 195 E CA 0.248 56.677 56.400 0.048 0.000 0.869 195 E CB 0.334 30.109 29.700 0.125 0.000 0.835 195 E HN 0.120 nan 8.360 nan 0.000 0.493 196 K N 0.619 121.070 120.400 0.086 0.000 2.450 196 K HA 0.394 4.714 4.320 -0.000 0.000 0.248 196 K C 0.100 176.742 176.600 0.069 0.000 1.056 196 K CA -0.597 55.751 56.287 0.102 0.000 0.974 196 K CB 0.565 33.177 32.500 0.186 0.000 1.334 196 K HN -0.109 nan 8.250 nan 0.000 0.516 197 N N -0.501 118.240 118.700 0.069 0.000 2.697 197 N HA 0.403 5.143 4.740 -0.000 0.000 0.272 197 N C -1.138 174.417 175.510 0.075 0.000 1.381 197 N CA -0.427 52.622 53.050 -0.001 0.000 0.797 197 N CB 1.819 40.244 38.487 -0.104 0.000 1.523 197 N HN 0.472 nan 8.380 nan 0.000 0.518 198 Y N -2.645 117.646 120.300 -0.015 0.000 2.669 198 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 198 Y C -1.134 174.745 175.900 -0.035 0.000 1.116 198 Y CA -1.142 56.947 58.100 -0.018 0.000 1.081 198 Y CB 0.780 39.234 38.460 -0.010 0.000 1.297 198 Y HN 0.181 nan 8.280 nan 0.000 0.484 199 V N 0.972 121.046 119.914 0.267 0.000 2.709 199 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 199 V C -1.104 175.067 176.094 0.127 0.000 1.062 199 V CA 0.159 62.562 62.300 0.172 0.000 0.901 199 V CB 1.782 33.723 31.823 0.197 0.000 1.003 199 V HN 1.197 nan 8.190 nan 0.000 0.425 200 T N 4.166 118.670 114.554 -0.084 0.000 2.843 200 T HA 0.930 5.280 4.350 -0.000 0.000 0.302 200 T C -0.948 173.364 174.700 -0.648 0.000 1.232 200 T CA 0.309 62.071 62.100 -0.563 0.000 1.009 200 T CB 1.733 70.393 68.868 -0.348 0.000 1.254 200 T HN 1.960 nan 8.240 nan 0.000 0.504 201 A N 0.437 122.655 122.820 -1.004 0.000 2.515 201 A HA 0.816 5.136 4.320 -0.000 0.000 0.292 201 A C -0.630 176.685 177.584 -0.450 0.000 1.065 201 A CA -0.307 51.398 52.037 -0.554 0.000 0.641 201 A CB 0.732 19.610 19.000 -0.203 0.000 1.306 201 A HN 1.363 nan 8.150 nan 0.000 0.441 202 G N -0.030 108.624 108.800 -0.243 0.000 2.609 202 G HA2 0.600 4.560 3.960 -0.000 0.000 0.308 202 G HA3 0.600 4.560 3.960 -0.000 0.000 0.308 202 G C -1.271 173.715 174.900 0.143 0.000 1.369 202 G CA -0.351 44.709 45.100 -0.067 0.000 0.958 202 G HN 0.493 nan 8.290 nan 0.000 0.499 203 I N 1.921 122.606 120.570 0.191 0.000 2.353 203 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 203 I C 0.092 176.332 176.117 0.204 0.000 0.992 203 I CA -0.374 61.037 61.300 0.185 0.000 1.268 203 I CB 1.533 39.657 38.000 0.208 0.000 1.387 203 I HN 0.215 nan 8.210 nan 0.000 0.478 204 L N 6.435 127.736 121.223 0.129 0.000 2.365 204 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 204 L C -0.936 175.947 176.870 0.021 0.000 1.000 204 L CA -0.960 53.933 54.840 0.087 0.000 0.819 204 L CB 2.021 44.083 42.059 0.005 0.000 1.284 204 L HN 0.160 nan 8.230 nan 0.000 0.418 205 V N 2.332 122.266 119.914 0.033 0.000 2.443 205 V HA 0.246 4.366 4.120 -0.000 0.000 0.293 205 V C -0.057 176.032 176.094 -0.008 0.000 1.021 205 V CA -0.408 61.858 62.300 -0.057 0.000 0.848 205 V CB 1.321 33.020 31.823 -0.208 0.000 0.998 205 V HN 0.902 nan 8.190 nan 0.000 0.424 206 Q N 3.478 123.261 119.800 -0.028 0.000 2.453 206 Q HA -0.277 4.063 4.340 -0.000 0.000 0.294 206 Q C 1.265 177.259 176.000 -0.011 0.000 1.295 206 Q CA 0.873 56.667 55.803 -0.015 0.000 0.853 206 Q CB -1.330 27.405 28.738 -0.005 0.000 1.193 206 Q HN 1.605 nan 8.270 nan 0.000 0.461 207 G N -1.068 107.716 108.800 -0.027 0.000 2.205 207 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 207 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 207 G C -0.186 174.692 174.900 -0.037 0.000 0.980 207 G CA 0.329 45.401 45.100 -0.047 0.000 0.632 207 G HN 0.434 nan 8.290 nan 0.000 0.533 208 D N -0.312 120.096 120.400 0.013 0.000 2.433 208 D HA 0.485 5.125 4.640 -0.000 0.000 0.236 208 D C 0.546 176.907 176.300 0.101 0.000 1.026 208 D CA -0.282 53.745 54.000 0.046 0.000 0.884 208 D CB 1.486 42.324 40.800 0.063 0.000 1.384 208 D HN 0.169 nan 8.370 nan 0.000 0.477 209 C N 1.774 121.142 119.300 0.113 0.000 2.590 209 C HA 0.024 4.484 4.460 -0.000 0.000 0.411 209 C C 0.456 175.558 174.990 0.188 0.000 1.420 209 C CA -0.247 58.868 59.018 0.161 0.000 1.643 209 C CB -1.671 26.163 27.740 0.156 0.000 2.528 209 C HN 0.355 nan 8.230 nan 0.000 0.606 210 F N 3.710 123.697 119.950 0.061 0.000 2.404 210 F HA 0.378 4.905 4.527 -0.000 0.000 0.354 210 F C 0.315 176.149 175.800 0.057 0.000 1.122 210 F CA -0.468 57.563 58.000 0.051 0.000 1.080 210 F CB 0.454 39.480 39.000 0.043 0.000 1.131 210 F HN 0.690 nan 8.300 nan 0.000 0.471 211 E N 3.913 123.776 120.200 -0.561 0.000 2.231 211 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 211 E C 0.704 176.953 176.600 -0.584 0.000 0.999 211 E CA 0.107 56.275 56.400 -0.387 0.000 0.827 211 E CB 1.150 30.719 29.700 -0.218 0.000 1.101 211 E HN 0.968 nan 8.360 nan 0.000 0.393 212 G N 2.331 110.992 108.800 -0.231 0.000 2.141 212 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 212 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 212 G C 0.178 175.107 174.900 0.048 0.000 0.982 212 G CA 0.004 45.030 45.100 -0.124 0.000 0.662 212 G HN 0.801 nan 8.290 nan 0.000 0.527 213 A N 0.120 123.048 122.820 0.179 0.000 2.401 213 A HA 0.618 4.938 4.320 -0.000 0.000 0.259 213 A C 0.606 178.282 177.584 0.154 0.000 1.103 213 A CA 0.179 52.417 52.037 0.335 0.000 0.789 213 A CB 0.379 19.632 19.000 0.422 0.000 1.035 213 A HN 0.401 nan 8.150 nan 0.000 0.491 214 K N 1.483 121.955 120.400 0.120 0.000 2.258 214 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 214 K C -1.068 175.550 176.600 0.030 0.000 1.051 214 K CA -0.249 56.079 56.287 0.068 0.000 0.923 214 K CB 1.326 33.863 32.500 0.061 0.000 1.046 214 K HN 0.407 nan 8.250 nan 0.000 0.474 215 V N 3.465 123.382 119.914 0.006 0.000 2.540 215 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 215 V C -0.431 175.706 176.094 0.071 0.000 1.035 215 V CA -0.976 61.291 62.300 -0.055 0.000 0.873 215 V CB 1.897 33.500 31.823 -0.367 0.000 0.992 215 V HN 0.429 nan 8.190 nan 0.000 0.428 216 V N 5.301 125.216 119.914 0.002 0.000 2.588 216 V HA 0.518 4.637 4.120 -0.000 0.000 0.304 216 V C -0.714 175.272 176.094 -0.179 0.000 1.042 216 V CA -0.654 61.599 62.300 -0.079 0.000 0.877 216 V CB 1.966 33.757 31.823 -0.053 0.000 0.996 216 V HN 0.677 nan 8.190 nan 0.000 0.425 217 L N 5.455 126.415 121.223 -0.439 0.000 2.296 217 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 217 L C -0.283 176.485 176.870 -0.169 0.000 1.023 217 L CA 0.201 54.802 54.840 -0.397 0.000 0.812 217 L CB 1.029 42.564 42.059 -0.874 0.000 1.223 217 L HN 0.617 nan 8.230 nan 0.000 0.421 218 K N 2.649 123.036 120.400 -0.021 0.000 2.385 218 K HA 0.756 5.076 4.320 -0.000 0.000 0.248 218 K C -1.136 175.505 176.600 0.069 0.000 0.955 218 K CA -0.740 55.555 56.287 0.012 0.000 0.816 218 K CB 2.119 34.613 32.500 -0.010 0.000 1.250 218 K HN 0.656 nan 8.250 nan 0.000 0.434 219 S N -0.451 115.248 115.700 -0.002 0.000 2.672 219 S HA 0.521 4.991 4.470 -0.000 0.000 0.291 219 S C 0.575 175.114 174.600 -0.102 0.000 1.145 219 S CA -0.141 57.986 58.200 -0.121 0.000 1.013 219 S CB 1.357 64.421 63.200 -0.226 0.000 1.017 219 S HN 0.940 nan 8.310 nan 0.000 0.487 220 G N 1.762 110.499 108.800 -0.105 0.000 2.175 220 G HA2 0.092 4.052 3.960 -0.000 0.000 0.265 220 G HA3 0.092 4.052 3.960 -0.000 0.000 0.265 220 G C 1.265 176.135 174.900 -0.050 0.000 0.979 220 G CA 0.818 45.872 45.100 -0.076 0.000 0.663 220 G HN 2.502 nan 8.290 nan 0.000 0.533 221 G N -1.130 107.644 108.800 -0.043 0.000 2.218 221 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 221 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 221 G C 0.267 175.150 174.900 -0.028 0.000 0.994 221 G CA 0.956 46.037 45.100 -0.031 0.000 0.637 221 G HN 1.799 nan 8.290 nan 0.000 0.505 222 K N 0.786 121.168 120.400 -0.030 0.000 2.164 222 K HA 0.702 5.022 4.320 -0.000 0.000 0.258 222 K C -0.180 176.402 176.600 -0.030 0.000 0.951 222 K CA -0.818 55.453 56.287 -0.027 0.000 0.844 222 K CB 2.248 34.733 32.500 -0.026 0.000 1.099 222 K HN 0.166 nan 8.250 nan 0.000 0.435 223 E N 2.159 122.338 120.200 -0.035 0.000 2.366 223 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 223 E C -0.172 176.394 176.600 -0.056 0.000 1.015 223 E CA -0.312 56.055 56.400 -0.054 0.000 0.906 223 E CB 0.820 30.488 29.700 -0.053 0.000 0.979 223 E HN 0.553 nan 8.360 nan 0.000 0.443 224 V N 3.296 123.160 119.914 -0.083 0.000 3.635 224 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 224 V C 0.183 176.194 176.094 -0.138 0.000 1.316 224 V CA 0.649 62.908 62.300 -0.069 0.000 1.060 224 V CB 0.277 32.103 31.823 0.005 0.000 0.820 224 V HN 0.724 nan 8.190 nan 0.000 0.447 225 A N -0.014 122.657 122.820 -0.248 0.000 2.583 225 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 225 A C -0.696 176.682 177.584 -0.344 0.000 1.045 225 A CA 0.230 52.094 52.037 -0.290 0.000 0.672 225 A CB 1.310 20.071 19.000 -0.399 0.000 1.283 225 A HN 0.483 nan 8.150 nan 0.000 0.419 226 S N -0.298 115.362 115.700 -0.067 0.000 2.579 226 S HA 1.048 5.518 4.470 -0.000 0.000 0.272 226 S C -0.487 174.286 174.600 0.289 0.000 1.141 226 S CA -0.032 58.219 58.200 0.086 0.000 0.843 226 S CB 1.521 64.737 63.200 0.027 0.000 1.122 226 S HN 2.688 nan 8.310 nan 0.000 0.468 227 A N 0.899 123.888 122.820 0.282 0.000 2.566 227 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 227 A C -1.791 175.850 177.584 0.095 0.000 1.071 227 A CA -0.911 51.235 52.037 0.182 0.000 0.658 227 A CB 0.975 20.084 19.000 0.182 0.000 1.285 227 A HN 0.828 nan 8.150 nan 0.000 0.427 228 E N 0.895 121.136 120.200 0.068 0.000 2.199 228 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 228 E C -0.328 176.306 176.600 0.057 0.000 0.899 228 E CA -0.659 55.775 56.400 0.056 0.000 0.772 228 E CB 1.910 31.635 29.700 0.042 0.000 1.155 228 E HN 0.795 nan 8.360 nan 0.000 0.408 229 T N 0.583 115.183 114.554 0.076 0.000 2.932 229 T HA 0.050 4.399 4.350 -0.000 0.000 0.312 229 T C 0.450 175.169 174.700 0.031 0.000 1.071 229 T CA -0.833 61.320 62.100 0.088 0.000 1.128 229 T CB 0.335 69.287 68.868 0.140 0.000 0.984 229 T HN 0.507 nan 8.240 nan 0.000 0.549 230 N N 1.416 120.127 118.700 0.018 0.000 2.381 230 N HA 0.177 4.917 4.740 -0.000 0.000 0.289 230 N C 0.755 176.251 175.510 -0.023 0.000 1.288 230 N CA -1.166 51.890 53.050 0.010 0.000 0.960 230 N CB -0.336 38.144 38.487 -0.012 0.000 1.116 230 N HN 0.713 nan 8.380 nan 0.000 0.557 231 F N -3.172 116.693 119.950 -0.141 0.000 2.771 231 F HA 0.322 4.849 4.527 -0.000 0.000 0.299 231 F C 0.747 176.379 175.800 -0.279 0.000 1.177 231 F CA -0.045 57.808 58.000 -0.246 0.000 1.450 231 F CB -0.608 38.189 39.000 -0.338 0.000 1.114 231 F HN 0.250 nan 8.300 nan 0.000 0.587 232 F N 0.904 120.553 119.950 -0.502 0.000 2.664 232 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 232 F C 1.883 177.613 175.800 -0.117 0.000 1.092 232 F CA 0.238 58.030 58.000 -0.347 0.000 1.305 232 F CB 0.403 39.123 39.000 -0.468 0.000 1.054 232 F HN 0.193 nan 8.300 nan 0.000 0.565 233 G N 0.984 109.823 108.800 0.064 0.000 2.153 233 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 233 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 233 G C -0.003 174.962 174.900 0.109 0.000 0.994 233 G CA -0.003 45.171 45.100 0.122 0.000 0.698 233 G HN 0.420 nan 8.290 nan 0.000 0.521 234 E N -0.760 119.457 120.200 0.028 0.000 2.250 234 E HA 0.710 5.060 4.350 -0.000 0.000 0.269 234 E C -0.064 176.513 176.600 -0.038 0.000 1.018 234 E CA -0.623 55.726 56.400 -0.084 0.000 0.873 234 E CB 1.137 30.720 29.700 -0.195 0.000 1.134 234 E HN 0.584 nan 8.360 nan 0.000 0.403 235 F N -0.912 118.918 119.950 -0.201 0.000 2.626 235 F HA 0.674 5.201 4.527 0.000 0.000 0.311 235 F C -1.176 174.376 175.800 -0.413 0.000 1.088 235 F CA -1.192 56.612 58.000 -0.326 0.000 0.949 235 F CB 1.642 40.401 39.000 -0.402 0.000 1.322 235 F HN 0.232 nan 8.300 nan 0.000 0.461 236 K N 2.800 122.961 120.400 -0.400 0.000 2.619 236 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 236 K C -2.471 173.975 176.600 -0.256 0.000 0.987 236 K CA -0.423 55.625 56.287 -0.397 0.000 0.844 236 K CB 1.180 33.450 32.500 -0.383 0.000 1.237 236 K HN 0.759 nan 8.250 nan 0.000 0.447 237 F N 3.268 123.301 119.950 0.138 0.000 2.334 237 F HA 0.251 4.778 4.527 0.000 0.000 0.367 237 F C 0.745 176.579 175.800 0.058 0.000 1.115 237 F CA -0.693 57.354 58.000 0.079 0.000 1.116 237 F CB 1.053 40.095 39.000 0.070 0.000 1.230 237 F HN 0.483 nan 8.300 nan 0.000 0.484 238 D N 1.797 122.308 120.400 0.185 0.000 2.549 238 D HA 0.537 5.177 4.640 -0.000 0.000 0.270 238 D C 0.382 176.711 176.300 0.049 0.000 1.181 238 D CA 0.267 54.365 54.000 0.165 0.000 1.070 238 D CB 1.637 42.539 40.800 0.170 0.000 1.154 238 D HN 0.603 nan 8.370 nan 0.000 0.602 239 A N -0.050 122.826 122.820 0.092 0.000 2.822 239 A HA -0.190 4.130 4.320 -0.000 0.000 0.287 239 A C -0.140 177.469 177.584 0.042 0.000 1.479 239 A CA 0.677 52.728 52.037 0.025 0.000 0.779 239 A CB -2.264 16.554 19.000 -0.304 0.000 1.022 239 A HN 0.361 nan 8.150 nan 0.000 0.532 240 L N 0.484 121.741 121.223 0.056 0.000 2.312 240 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 240 L C 0.383 177.317 176.870 0.106 0.000 1.070 240 L CA -0.837 54.022 54.840 0.032 0.000 0.805 240 L CB 0.877 42.846 42.059 -0.149 0.000 1.174 240 L HN 0.312 nan 8.230 nan 0.000 0.434 241 D N 1.423 121.934 120.400 0.185 0.000 2.348 241 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 241 D C -0.139 176.283 176.300 0.203 0.000 1.110 241 D CA -0.410 53.684 54.000 0.157 0.000 0.967 241 D CB 0.864 41.740 40.800 0.127 0.000 1.139 241 D HN 0.382 nan 8.370 nan 0.000 0.466 242 N N -0.086 118.687 118.700 0.121 0.000 2.441 242 N HA 0.406 5.146 4.740 -0.000 0.000 0.251 242 N C 0.617 176.180 175.510 0.089 0.000 1.242 242 N CA 0.368 53.483 53.050 0.109 0.000 0.898 242 N CB 1.013 39.530 38.487 0.050 0.000 1.100 242 N HN 0.627 nan 8.380 nan 0.000 0.443 243 G N -0.302 108.546 108.800 0.080 0.000 2.357 243 G HA2 0.030 3.990 3.960 -0.000 0.000 0.289 243 G HA3 0.030 3.990 3.960 -0.000 0.000 0.289 243 G C -1.659 173.204 174.900 -0.062 0.000 1.302 243 G CA -0.810 44.255 45.100 -0.058 0.000 0.936 243 G HN 0.582 nan 8.290 nan 0.000 0.513 244 E N -0.773 119.301 120.200 -0.210 0.000 2.214 244 E HA 0.733 5.083 4.350 -0.000 0.000 0.274 244 E C -1.236 175.174 176.600 -0.317 0.000 0.977 244 E CA -0.745 55.586 56.400 -0.115 0.000 0.827 244 E CB 1.174 30.832 29.700 -0.070 0.000 1.130 244 E HN 0.472 nan 8.360 nan 0.000 0.394 245 Y N 0.469 120.775 120.300 0.010 0.000 2.638 245 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 245 Y C -0.348 175.561 175.900 0.015 0.000 1.084 245 Y CA -0.880 57.224 58.100 0.007 0.000 1.068 245 Y CB 2.586 41.056 38.460 0.017 0.000 1.294 245 Y HN 0.356 nan 8.280 nan 0.000 0.480 246 T N 1.631 116.294 114.554 0.181 0.000 2.848 246 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 246 T C -1.275 173.486 174.700 0.102 0.000 0.995 246 T CA -0.629 61.534 62.100 0.105 0.000 0.970 246 T CB 1.282 70.176 68.868 0.043 0.000 0.976 246 T HN 0.316 nan 8.240 nan 0.000 0.441 247 V N 3.868 123.852 119.914 0.117 0.000 2.398 247 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 247 V C -0.071 176.076 176.094 0.087 0.000 1.026 247 V CA -0.711 61.662 62.300 0.121 0.000 0.868 247 V CB 1.466 33.423 31.823 0.224 0.000 0.982 247 V HN 0.841 nan 8.190 nan 0.000 0.443 248 E N 5.325 125.549 120.200 0.041 0.000 2.176 248 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 248 E C -1.214 175.407 176.600 0.034 0.000 0.893 248 E CA -0.536 55.888 56.400 0.039 0.000 0.761 248 E CB 2.700 32.406 29.700 0.010 0.000 1.133 248 E HN 0.523 nan 8.360 nan 0.000 0.409 249 I N 1.869 122.491 120.570 0.085 0.000 2.509 249 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 249 I C -0.717 175.444 176.117 0.074 0.000 1.020 249 I CA -0.644 60.697 61.300 0.068 0.000 1.088 249 I CB 1.916 39.979 38.000 0.105 0.000 1.267 249 I HN 0.427 nan 8.210 nan 0.000 0.430 250 D N 5.743 126.176 120.400 0.055 0.000 2.542 250 D HA 0.629 5.269 4.640 -0.000 0.000 0.252 250 D C -1.526 174.804 176.300 0.051 0.000 1.222 250 D CA -0.198 53.829 54.000 0.045 0.000 0.895 250 D CB 2.080 42.905 40.800 0.041 0.000 1.207 250 D HN 0.639 nan 8.370 nan 0.000 0.558 251 A N 3.487 126.294 122.820 -0.022 0.000 2.398 251 A HA 0.501 4.821 4.320 -0.000 0.000 0.301 251 A C 0.240 177.665 177.584 -0.265 0.000 1.041 251 A CA -0.459 51.490 52.037 -0.146 0.000 0.711 251 A CB 1.116 19.890 19.000 -0.376 0.000 1.240 251 A HN 0.576 nan 8.150 nan 0.000 0.420 252 D N 1.426 121.706 120.400 -0.199 0.000 2.882 252 D HA -0.242 4.398 4.640 -0.000 0.000 0.229 252 D C 1.198 177.459 176.300 -0.066 0.000 1.167 252 D CA 2.654 56.576 54.000 -0.129 0.000 0.759 252 D CB -1.058 39.587 40.800 -0.257 0.000 1.088 252 D HN 2.056 nan 8.370 nan 0.000 0.425 253 G N -0.346 108.435 108.800 -0.031 0.000 2.205 253 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 253 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 253 G C 0.331 175.219 174.900 -0.021 0.000 0.980 253 G CA 0.770 45.862 45.100 -0.013 0.000 0.632 253 G HN 0.445 nan 8.290 nan 0.000 0.533 254 K N 1.447 121.818 120.400 -0.048 0.000 2.234 254 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 254 K C 0.510 177.109 176.600 -0.001 0.000 1.039 254 K CA 0.361 56.629 56.287 -0.033 0.000 0.928 254 K CB 1.212 33.672 32.500 -0.065 0.000 1.039 254 K HN 0.423 nan 8.250 nan 0.000 0.470 255 S N 2.180 117.900 115.700 0.033 0.000 2.621 255 S HA 0.552 5.022 4.470 -0.000 0.000 0.302 255 S C -1.168 173.519 174.600 0.145 0.000 1.093 255 S CA -0.809 57.431 58.200 0.067 0.000 1.017 255 S CB 1.064 64.286 63.200 0.037 0.000 1.077 255 S HN 0.648 nan 8.310 nan 0.000 0.517 256 Y N 0.470 120.771 120.300 0.002 0.000 2.521 256 Y HA 0.552 5.102 4.550 -0.000 0.000 0.332 256 Y C -1.149 174.763 175.900 0.020 0.000 1.121 256 Y CA -0.093 58.016 58.100 0.015 0.000 1.037 256 Y CB 1.698 40.174 38.460 0.027 0.000 1.330 256 Y HN 1.251 nan 8.280 nan 0.000 0.452 257 S N 3.715 119.146 115.700 -0.448 0.000 2.550 257 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 257 S C -1.961 172.423 174.600 -0.360 0.000 1.145 257 S CA -0.618 57.450 58.200 -0.220 0.000 0.852 257 S CB 2.606 65.740 63.200 -0.111 0.000 1.119 257 S HN 0.745 nan 8.310 nan 0.000 0.465 258 D N 0.091 120.433 120.400 -0.096 0.000 2.653 258 D HA 0.588 5.228 4.640 -0.000 0.000 0.258 258 D C -0.744 175.585 176.300 0.048 0.000 1.252 258 D CA -0.027 53.947 54.000 -0.043 0.000 0.777 258 D CB 1.988 42.807 40.800 0.032 0.000 1.339 258 D HN 0.847 nan 8.370 nan 0.000 0.422 259 T N -1.572 113.012 114.554 0.049 0.000 2.927 259 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 259 T C -0.517 174.245 174.700 0.104 0.000 0.998 259 T CA -0.696 61.448 62.100 0.073 0.000 1.019 259 T CB 1.421 70.315 68.868 0.043 0.000 1.061 259 T HN 0.408 nan 8.240 nan 0.000 0.518 260 V N 0.946 120.939 119.914 0.132 0.000 2.891 260 V HA 0.588 4.708 4.120 -0.000 0.000 0.304 260 V C -1.465 174.724 176.094 0.159 0.000 1.171 260 V CA -0.742 61.639 62.300 0.136 0.000 0.943 260 V CB 2.168 34.083 31.823 0.153 0.000 1.037 260 V HN 0.982 nan 8.190 nan 0.000 0.427 261 V N 7.430 127.409 119.914 0.108 0.000 2.370 261 V HA 0.545 4.664 4.120 -0.000 0.000 0.283 261 V C -0.255 175.896 176.094 0.094 0.000 1.023 261 V CA -0.581 61.779 62.300 0.101 0.000 0.857 261 V CB 1.587 33.441 31.823 0.051 0.000 0.985 261 V HN 0.650 nan 8.190 nan 0.000 0.443 262 I N 4.202 124.858 120.570 0.143 0.000 2.307 262 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 262 I C -0.220 175.935 176.117 0.062 0.000 1.021 262 I CA -0.064 61.293 61.300 0.095 0.000 1.224 262 I CB 1.174 39.268 38.000 0.157 0.000 1.376 262 I HN 0.670 nan 8.210 nan 0.000 0.470 263 D N 6.253 126.662 120.400 0.015 0.000 2.513 263 D HA 0.207 4.847 4.640 -0.000 0.000 0.295 263 D C -0.110 176.177 176.300 -0.020 0.000 1.202 263 D CA -0.145 53.857 54.000 0.003 0.000 0.849 263 D CB 0.279 41.079 40.800 -0.001 0.000 1.116 263 D HN 0.413 nan 8.370 nan 0.000 0.502 264 D N 1.288 121.674 120.400 -0.023 0.000 2.945 264 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 264 D C -0.409 175.843 176.300 -0.080 0.000 1.158 264 D CA 0.993 54.965 54.000 -0.047 0.000 0.805 264 D CB -0.491 40.283 40.800 -0.043 0.000 1.098 264 D HN 0.544 nan 8.370 nan 0.000 0.426 265 K N -0.502 119.843 120.400 -0.091 0.000 2.532 265 K HA 0.511 4.831 4.320 -0.000 0.000 0.265 265 K C -0.659 175.820 176.600 -0.202 0.000 0.948 265 K CA -0.627 55.578 56.287 -0.137 0.000 0.842 265 K CB 2.146 34.583 32.500 -0.104 0.000 1.392 265 K HN -0.195 nan 8.250 nan 0.000 0.436 266 S N 0.921 116.419 115.700 -0.337 0.000 2.578 266 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 266 S C -0.551 173.796 174.600 -0.421 0.000 1.195 266 S CA -0.795 57.052 58.200 -0.588 0.000 1.050 266 S CB 1.406 63.799 63.200 -1.344 0.000 1.012 266 S HN 0.272 nan 8.310 nan 0.000 0.511 267 V N 2.173 121.889 119.914 -0.330 0.000 2.555 267 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 267 V C -0.710 175.323 176.094 -0.102 0.000 1.038 267 V CA -0.827 61.379 62.300 -0.158 0.000 0.887 267 V CB 1.993 33.777 31.823 -0.065 0.000 0.991 267 V HN 0.856 nan 8.190 nan 0.000 0.434 268 D N 3.167 123.515 120.400 -0.087 0.000 2.381 268 D HA 0.396 5.036 4.640 -0.000 0.000 0.235 268 D C 0.542 176.793 176.300 -0.082 0.000 1.068 268 D CA -0.321 53.619 54.000 -0.100 0.000 0.832 268 D CB 1.529 42.254 40.800 -0.125 0.000 1.101 268 D HN 0.407 nan 8.370 nan 0.000 0.515 269 L N 3.265 124.445 121.223 -0.072 0.000 2.599 269 L HA 0.284 4.624 4.340 -0.000 0.000 0.230 269 L C 1.575 178.413 176.870 -0.053 0.000 1.141 269 L CA 0.323 55.157 54.840 -0.010 0.000 0.877 269 L CB -0.982 41.126 42.059 0.081 0.000 1.009 269 L HN 0.740 nan 8.230 nan 0.000 0.447 270 G N 0.266 108.971 108.800 -0.157 0.000 2.598 270 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 270 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 270 G C -0.328 174.418 174.900 -0.258 0.000 1.302 270 G CA -0.526 44.434 45.100 -0.233 0.000 0.903 270 G HN 0.052 nan 8.290 nan 0.000 0.575 271 F N 0.337 120.251 119.950 -0.061 0.000 2.438 271 F HA 0.542 5.069 4.527 -0.000 0.000 0.356 271 F C 1.204 176.953 175.800 -0.085 0.000 1.099 271 F CA -0.196 57.766 58.000 -0.063 0.000 1.185 271 F CB 0.900 39.872 39.000 -0.046 0.000 1.115 271 F HN 0.250 nan 8.300 nan 0.000 0.526 272 I N 5.061 125.675 120.570 0.073 0.000 2.307 272 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 272 I C -0.475 175.581 176.117 -0.103 0.000 1.054 272 I CA -0.649 60.553 61.300 -0.163 0.000 1.218 272 I CB 0.670 38.447 38.000 -0.372 0.000 1.398 272 I HN 0.471 nan 8.210 nan 0.000 0.475 273 K N 7.573 127.930 120.400 -0.072 0.000 2.250 273 K HA 0.453 4.773 4.320 -0.000 0.000 0.285 273 K C -0.496 176.072 176.600 -0.054 0.000 1.097 273 K CA -0.125 56.136 56.287 -0.044 0.000 0.913 273 K CB 0.711 33.198 32.500 -0.021 0.000 1.179 273 K HN 0.510 nan 8.250 nan 0.000 0.462 274 L N 0.000 121.184 121.223 -0.065 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 274 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502