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 1wpy_1_B DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.850 54.840 0.016 0.000 0.813 2 L CB 0.000 42.082 42.059 0.038 0.000 0.961 3 G N 2.493 111.310 108.800 0.029 0.000 2.305 3 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.287 3 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.287 3 G C 0.125 175.048 174.900 0.039 0.000 1.036 3 G CA 0.357 45.474 45.100 0.029 0.000 0.887 3 G HN 0.212 nan 8.290 nan 0.000 0.505 4 L N -0.676 120.578 121.223 0.052 0.000 2.456 4 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 4 L C 1.278 178.170 176.870 0.037 0.000 1.189 4 L CA -0.137 54.735 54.840 0.054 0.000 0.846 4 L CB 0.618 42.721 42.059 0.073 0.000 1.111 4 L HN -0.032 nan 8.230 nan 0.000 0.475 5 K N 0.989 121.406 120.400 0.028 0.000 2.414 5 K HA 0.139 4.459 4.320 -0.001 0.000 0.204 5 K C 0.452 177.066 176.600 0.022 0.000 1.026 5 K CA -0.037 56.264 56.287 0.023 0.000 1.108 5 K CB 0.269 32.780 32.500 0.018 0.000 0.855 5 K HN 0.746 nan 8.250 nan 0.000 0.517 6 T N -1.688 112.879 114.554 0.022 0.000 2.856 6 T HA 0.147 4.497 4.350 -0.001 0.000 0.306 6 T C 1.387 176.106 174.700 0.033 0.000 1.062 6 T CA -0.208 61.906 62.100 0.023 0.000 1.083 6 T CB 1.290 70.166 68.868 0.013 0.000 0.984 6 T HN -0.108 nan 8.240 nan 0.000 0.542 7 S N 0.458 116.183 115.700 0.042 0.000 2.371 7 S HA 0.174 4.643 4.470 -0.001 0.000 0.221 7 S C 1.646 176.283 174.600 0.062 0.000 1.036 7 S CA 0.304 58.533 58.200 0.049 0.000 0.965 7 S CB -0.287 62.943 63.200 0.050 0.000 0.845 7 S HN 0.703 nan 8.310 nan 0.000 0.475 8 I N 0.011 120.631 120.570 0.084 0.000 3.518 8 I HA 0.261 4.431 4.170 -0.001 0.000 0.260 8 I C -0.188 175.963 176.117 0.058 0.000 1.148 8 I CA 0.078 61.437 61.300 0.098 0.000 1.440 8 I CB 0.211 38.328 38.000 0.195 0.000 1.485 8 I HN 0.040 nan 8.210 nan 0.000 0.456 9 I N 2.665 123.260 120.570 0.042 0.000 2.494 9 I HA 0.141 4.310 4.170 -0.001 0.000 0.289 9 I C 0.971 177.081 176.117 -0.010 0.000 1.106 9 I CA 0.695 61.982 61.300 -0.022 0.000 1.369 9 I CB 0.193 38.152 38.000 -0.067 0.000 1.410 9 I HN 0.571 nan 8.210 nan 0.000 0.523 10 G N 5.157 113.963 108.800 0.010 0.000 2.168 10 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.197 10 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.197 10 G C 1.035 175.970 174.900 0.059 0.000 0.997 10 G CA -0.298 44.829 45.100 0.046 0.000 0.658 10 G HN 0.636 nan 8.290 nan 0.000 0.513 11 R N -0.369 120.158 120.500 0.046 0.000 2.152 11 R HA 0.061 4.401 4.340 -0.001 0.000 0.232 11 R C 1.115 177.445 176.300 0.051 0.000 1.117 11 R CA 1.137 57.264 56.100 0.045 0.000 0.981 11 R CB 0.016 30.340 30.300 0.040 0.000 0.870 11 R HN 0.389 nan 8.270 nan 0.000 0.451 12 R N -0.330 120.205 120.500 0.058 0.000 2.651 12 R HA 0.425 4.764 4.340 -0.001 0.000 0.278 12 R C -1.591 174.765 176.300 0.093 0.000 1.010 12 R CA -0.644 55.494 56.100 0.064 0.000 0.896 12 R CB 2.913 33.244 30.300 0.052 0.000 1.211 12 R HN -0.166 nan 8.270 nan 0.000 0.456 13 V N 4.220 124.195 119.914 0.101 0.000 2.577 13 V HA 0.491 4.611 4.120 -0.001 0.000 0.303 13 V C -0.418 175.736 176.094 0.100 0.000 1.042 13 V CA -0.679 61.702 62.300 0.135 0.000 0.872 13 V CB 2.184 34.107 31.823 0.166 0.000 0.998 13 V HN 0.612 nan 8.190 nan 0.000 0.423 14 I N 5.168 125.814 120.570 0.126 0.000 2.355 14 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 14 I C -0.948 175.225 176.117 0.093 0.000 0.999 14 I CA -0.642 60.693 61.300 0.059 0.000 1.163 14 I CB 1.203 39.260 38.000 0.096 0.000 1.316 14 I HN 0.697 nan 8.210 nan 0.000 0.454 15 Y N 7.614 127.826 120.300 -0.146 0.000 2.342 15 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 15 Y C -1.569 174.202 175.900 -0.215 0.000 1.067 15 Y CA -0.636 57.412 58.100 -0.086 0.000 1.128 15 Y CB 1.075 39.458 38.460 -0.128 0.000 1.200 15 Y HN 0.316 nan 8.280 nan 0.000 0.464 16 F N 4.410 123.780 119.950 -0.966 0.000 2.529 16 F HA 0.341 4.868 4.527 -0.000 0.000 0.320 16 F C 0.985 176.157 175.800 -1.046 0.000 1.118 16 F CA -0.650 56.839 58.000 -0.852 0.000 0.915 16 F CB 2.319 41.035 39.000 -0.472 0.000 1.161 16 F HN 0.614 nan 8.300 nan 0.000 0.445 17 Q N 0.890 120.352 119.800 -0.563 0.000 2.084 17 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 17 Q C 0.214 176.163 176.000 -0.086 0.000 0.978 17 Q CA 1.425 57.088 55.803 -0.234 0.000 0.844 17 Q CB 0.336 29.034 28.738 -0.067 0.000 0.898 17 Q HN 0.673 nan 8.270 nan 0.000 0.426 18 E N -0.426 119.741 120.200 -0.055 0.000 2.356 18 E HA 0.597 4.947 4.350 -0.001 0.000 0.275 18 E C -1.784 174.769 176.600 -0.077 0.000 0.904 18 E CA -0.403 55.971 56.400 -0.043 0.000 0.757 18 E CB 1.818 31.502 29.700 -0.027 0.000 1.232 18 E HN 0.092 nan 8.360 nan 0.000 0.442 19 I N 1.911 122.383 120.570 -0.162 0.000 3.093 19 I HA 0.225 4.395 4.170 -0.001 0.000 0.308 19 I C 1.036 177.029 176.117 -0.207 0.000 1.303 19 I CA -0.323 60.801 61.300 -0.294 0.000 0.975 19 I CB 2.275 39.879 38.000 -0.661 0.000 1.286 19 I HN 0.849 nan 8.210 nan 0.000 0.459 20 T N 0.583 115.029 114.554 -0.180 0.000 2.732 20 T HA 0.044 4.394 4.350 -0.001 0.000 0.261 20 T C 0.644 175.252 174.700 -0.152 0.000 1.040 20 T CA 0.896 62.924 62.100 -0.120 0.000 1.145 20 T CB -0.148 68.683 68.868 -0.061 0.000 0.866 20 T HN 0.514 nan 8.240 nan 0.000 0.427 21 S N 0.155 115.752 115.700 -0.170 0.000 2.592 21 S HA 0.417 4.886 4.470 -0.001 0.000 0.275 21 S C 0.805 175.306 174.600 -0.165 0.000 1.169 21 S CA 0.012 58.090 58.200 -0.203 0.000 0.958 21 S CB 1.435 64.509 63.200 -0.210 0.000 1.095 21 S HN 0.514 nan 8.310 nan 0.000 0.471 22 T N 2.788 117.243 114.554 -0.166 0.000 2.867 22 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 22 T C 1.416 176.118 174.700 0.003 0.000 1.057 22 T CA 1.536 63.579 62.100 -0.096 0.000 1.136 22 T CB -0.574 68.271 68.868 -0.039 0.000 0.874 22 T HN 0.524 nan 8.240 nan 0.000 0.466 23 N N 1.196 119.878 118.700 -0.030 0.000 2.142 23 N HA -0.036 4.704 4.740 -0.001 0.000 0.186 23 N C 2.063 177.615 175.510 0.070 0.000 1.023 23 N CA 1.064 54.133 53.050 0.032 0.000 0.852 23 N CB -0.216 38.320 38.487 0.082 0.000 0.998 23 N HN 0.391 nan 8.380 nan 0.000 0.424 24 E N -0.114 120.143 120.200 0.094 0.000 2.077 24 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 24 E C 1.767 178.404 176.600 0.062 0.000 0.989 24 E CA 0.558 57.012 56.400 0.090 0.000 0.800 24 E CB -0.518 29.247 29.700 0.107 0.000 0.746 24 E HN 0.382 nan 8.360 nan 0.000 0.452 25 F N 1.560 121.468 119.950 -0.070 0.000 2.134 25 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 25 F C 2.243 178.032 175.800 -0.018 0.000 1.097 25 F CA 1.563 59.526 58.000 -0.063 0.000 1.264 25 F CB -0.273 38.633 39.000 -0.156 0.000 1.001 25 F HN -0.007 nan 8.300 nan 0.000 0.479 26 A N 0.153 123.022 122.820 0.083 0.000 1.933 26 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 26 A C 2.240 179.773 177.584 -0.086 0.000 1.175 26 A CA 1.785 53.823 52.037 0.000 0.000 0.628 26 A CB -0.612 18.419 19.000 0.052 0.000 0.814 26 A HN 0.465 nan 8.150 nan 0.000 0.444 27 K N -0.676 119.687 120.400 -0.061 0.000 2.103 27 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 27 K C 1.827 178.375 176.600 -0.086 0.000 1.052 27 K CA 1.652 57.903 56.287 -0.061 0.000 0.945 27 K CB -0.268 32.212 32.500 -0.034 0.000 0.722 27 K HN 0.675 nan 8.250 nan 0.000 0.443 28 T N -1.745 112.732 114.554 -0.127 0.000 3.144 28 T HA 0.140 4.490 4.350 -0.001 0.000 0.249 28 T C 0.440 175.021 174.700 -0.197 0.000 1.089 28 T CA -0.449 61.572 62.100 -0.132 0.000 0.989 28 T CB 0.231 69.036 68.868 -0.105 0.000 0.992 28 T HN -0.178 nan 8.240 nan 0.000 0.540 29 S N 0.805 116.331 115.700 -0.289 0.000 2.513 29 S HA 0.485 4.954 4.470 -0.001 0.000 0.299 29 S C -1.370 173.151 174.600 -0.132 0.000 1.087 29 S CA -0.860 57.159 58.200 -0.302 0.000 1.012 29 S CB 1.119 63.890 63.200 -0.714 0.000 1.044 29 S HN 0.399 nan 8.310 nan 0.000 0.485 30 Y N 3.691 123.923 120.300 -0.114 0.000 2.480 30 Y HA 0.537 5.086 4.550 -0.001 0.000 0.341 30 Y C -0.995 174.885 175.900 -0.032 0.000 1.031 30 Y CA -0.219 57.847 58.100 -0.057 0.000 1.295 30 Y CB -0.114 38.327 38.460 -0.033 0.000 1.162 30 Y HN 0.498 nan 8.280 nan 0.000 0.523 31 L N 6.272 127.057 121.223 -0.731 0.000 2.422 31 L HA 0.359 4.698 4.340 -0.001 0.000 0.264 31 L C -0.578 175.944 176.870 -0.580 0.000 0.984 31 L CA -1.261 53.279 54.840 -0.501 0.000 0.819 31 L CB 2.346 44.289 42.059 -0.193 0.000 1.330 31 L HN 0.641 nan 8.230 nan 0.000 0.410 32 E N 1.546 121.523 120.200 -0.371 0.000 2.390 32 E HA 0.102 4.452 4.350 -0.001 0.000 0.261 32 E C -0.280 176.248 176.600 -0.121 0.000 1.076 32 E CA -0.635 55.636 56.400 -0.215 0.000 0.905 32 E CB 1.125 30.780 29.700 -0.074 0.000 0.984 32 E HN 0.566 nan 8.360 nan 0.000 0.427 33 E N 1.120 121.283 120.200 -0.062 0.000 2.502 33 E HA 0.036 4.385 4.350 -0.001 0.000 0.261 33 E C 0.627 177.215 176.600 -0.019 0.000 0.974 33 E CA 1.038 57.422 56.400 -0.028 0.000 0.936 33 E CB -0.056 29.666 29.700 0.036 0.000 0.926 33 E HN 0.842 nan 8.360 nan 0.000 0.459 34 G N 3.181 111.950 108.800 -0.051 0.000 2.217 34 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.246 34 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.246 34 G C 0.332 175.219 174.900 -0.022 0.000 0.990 34 G CA 0.217 45.291 45.100 -0.043 0.000 0.627 34 G HN 0.647 nan 8.290 nan 0.000 0.522 35 T N 1.382 115.926 114.554 -0.017 0.000 2.888 35 T HA 0.438 4.788 4.350 -0.001 0.000 0.301 35 T C 0.435 175.162 174.700 0.046 0.000 1.001 35 T CA 0.324 62.438 62.100 0.023 0.000 1.147 35 T CB 2.029 70.908 68.868 0.018 0.000 0.931 35 T HN 0.501 nan 8.240 nan 0.000 0.541 36 V N 5.412 125.385 119.914 0.097 0.000 2.435 36 V HA 0.397 4.516 4.120 -0.001 0.000 0.290 36 V C -0.073 176.135 176.094 0.190 0.000 1.030 36 V CA -0.918 61.463 62.300 0.136 0.000 0.881 36 V CB 1.472 33.413 31.823 0.197 0.000 0.983 36 V HN 0.689 nan 8.190 nan 0.000 0.445 37 I N 5.494 126.177 120.570 0.188 0.000 2.339 37 I HA 0.530 4.700 4.170 -0.001 0.000 0.290 37 I C -0.184 176.051 176.117 0.196 0.000 0.994 37 I CA -0.351 61.083 61.300 0.222 0.000 1.191 37 I CB 1.436 39.572 38.000 0.226 0.000 1.343 37 I HN 0.375 nan 8.210 nan 0.000 0.458 38 V N 5.931 125.981 119.914 0.225 0.000 2.876 38 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 38 V C -0.915 175.293 176.094 0.189 0.000 1.085 38 V CA -0.314 62.108 62.300 0.203 0.000 0.945 38 V CB 2.124 34.060 31.823 0.189 0.000 1.017 38 V HN 0.910 nan 8.190 nan 0.000 0.428 39 A N 3.568 126.487 122.820 0.166 0.000 2.515 39 A HA 0.635 4.954 4.320 -0.001 0.000 0.298 39 A C 0.140 177.859 177.584 0.226 0.000 1.059 39 A CA -0.400 51.700 52.037 0.104 0.000 0.698 39 A CB 1.604 20.599 19.000 -0.008 0.000 1.289 39 A HN 0.783 nan 8.150 nan 0.000 0.404 40 D N 0.611 121.112 120.400 0.168 0.000 2.144 40 D HA -0.041 4.599 4.640 -0.001 0.000 0.199 40 D C 0.503 177.013 176.300 0.350 0.000 0.984 40 D CA 1.991 56.130 54.000 0.231 0.000 0.834 40 D CB 0.158 41.066 40.800 0.180 0.000 0.955 40 D HN 0.706 nan 8.370 nan 0.000 0.465 41 K N -0.695 119.849 120.400 0.240 0.000 2.551 41 K HA 0.459 4.779 4.320 -0.001 0.000 0.269 41 K C -1.200 175.375 176.600 -0.041 0.000 0.949 41 K CA -0.865 55.506 56.287 0.139 0.000 0.849 41 K CB 1.883 34.425 32.500 0.070 0.000 1.411 41 K HN -0.269 nan 8.250 nan 0.000 0.432 42 Q N 1.481 121.153 119.800 -0.214 0.000 2.337 42 Q HA 0.315 4.654 4.340 -0.001 0.000 0.266 42 Q C -0.573 175.312 176.000 -0.193 0.000 1.023 42 Q CA -0.994 54.676 55.803 -0.221 0.000 0.829 42 Q CB 2.470 31.033 28.738 -0.292 0.000 1.306 42 Q HN 0.846 nan 8.270 nan 0.000 0.449 46 H N -1.084 118.007 119.070 0.035 0.000 2.928 46 H HA 0.870 5.426 4.556 -0.001 0.000 0.371 46 H C 0.351 175.680 175.328 0.001 0.000 1.186 46 H CA -0.634 55.440 56.048 0.043 0.000 1.134 46 H CB 1.470 31.230 29.762 -0.005 0.000 1.824 46 H HN 0.871 nan 8.280 nan 0.000 0.554 47 G N -0.114 108.818 108.800 0.219 0.000 2.753 47 G HA2 0.270 4.230 3.960 -0.001 0.000 0.285 47 G HA3 0.270 4.230 3.960 -0.001 0.000 0.285 47 G C 0.482 175.412 174.900 0.051 0.000 1.344 47 G CA -1.002 44.153 45.100 0.092 0.000 1.050 47 G HN 0.720 nan 8.290 nan 0.000 0.532 48 R N -0.939 119.566 120.500 0.008 0.000 2.070 48 R HA 0.040 4.379 4.340 -0.001 0.000 0.233 48 R C 1.643 177.943 176.300 -0.000 0.000 1.137 48 R CA 0.962 57.060 56.100 -0.004 0.000 0.945 48 R CB -0.509 29.798 30.300 0.012 0.000 0.845 48 R HN 0.375 nan 8.270 nan 0.000 0.430 49 L N 2.657 123.894 121.223 0.023 0.000 3.062 49 L HA 0.007 4.346 4.340 -0.001 0.000 0.264 49 L C -0.260 176.617 176.870 0.012 0.000 1.242 49 L CA 0.089 54.940 54.840 0.019 0.000 1.072 49 L CB -0.729 41.349 42.059 0.033 0.000 1.420 49 L HN 0.405 nan 8.230 nan 0.000 0.412 50 N N 0.764 119.460 118.700 -0.006 0.000 2.696 50 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 50 N C 0.243 175.761 175.510 0.013 0.000 1.090 50 N CA 1.040 54.077 53.050 -0.022 0.000 0.716 50 N CB -0.704 37.761 38.487 -0.036 0.000 1.020 50 N HN 0.553 nan 8.380 nan 0.000 0.548 51 R N 0.436 120.967 120.500 0.052 0.000 2.782 51 R HA 0.426 4.765 4.340 -0.001 0.000 0.258 51 R C 0.586 176.957 176.300 0.119 0.000 1.055 51 R CA -0.770 55.374 56.100 0.073 0.000 1.065 51 R CB 1.572 31.919 30.300 0.079 0.000 1.172 51 R HN 0.038 nan 8.270 nan 0.000 0.510 52 K N 0.968 121.426 120.400 0.098 0.000 2.185 52 K HA 0.092 4.412 4.320 -0.001 0.000 0.271 52 K C -1.203 175.489 176.600 0.153 0.000 1.013 52 K CA -0.333 56.016 56.287 0.104 0.000 0.943 52 K CB 0.860 33.379 32.500 0.032 0.000 0.998 52 K HN 0.536 nan 8.250 nan 0.000 0.468 53 W N 5.828 127.074 121.300 -0.089 0.000 2.463 53 W HA 0.193 4.852 4.660 -0.002 0.000 0.316 53 W C -1.016 175.355 176.519 -0.248 0.000 1.004 53 W CA -0.617 56.644 57.345 -0.141 0.000 1.309 53 W CB 1.101 30.475 29.460 -0.143 0.000 1.288 53 W HN 0.619 nan 8.180 nan 0.000 0.423 54 E N 2.915 122.736 120.200 -0.632 0.000 2.480 54 E HA 0.010 4.359 4.350 -0.001 0.000 0.258 54 E C -0.153 175.913 176.600 -0.891 0.000 0.984 54 E CA 0.634 56.678 56.400 -0.593 0.000 0.930 54 E CB 0.934 30.355 29.700 -0.466 0.000 0.936 54 E HN 0.258 nan 8.360 nan 0.000 0.466 55 S N 4.807 120.059 115.700 -0.746 0.000 2.204 55 S HA 0.231 4.701 4.470 -0.001 0.000 0.178 55 S C -2.233 172.037 174.600 -0.550 0.000 1.493 55 S CA -1.017 56.419 58.200 -1.275 0.000 1.266 55 S CB 0.802 63.191 63.200 -1.351 0.000 1.232 55 S HN 0.360 nan 8.310 nan 0.000 0.406 56 P HA 0.118 nan 4.420 nan 0.000 0.274 56 P C -0.131 177.374 177.300 0.342 0.000 1.256 56 P CA -0.367 62.786 63.100 0.089 0.000 0.795 56 P CB 0.678 32.408 31.700 0.050 0.000 1.038 57 E N -0.323 120.005 120.200 0.214 0.000 2.452 57 E HA 0.206 4.555 4.350 -0.001 0.000 0.261 57 E C 0.902 177.602 176.600 0.168 0.000 0.987 57 E CA 0.829 57.353 56.400 0.206 0.000 0.926 57 E CB -0.550 29.218 29.700 0.113 0.000 0.934 57 E HN 0.776 nan 8.360 nan 0.000 0.452 58 G N 2.566 111.430 108.800 0.106 0.000 2.253 58 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.209 58 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.209 58 G C 0.330 175.163 174.900 -0.110 0.000 0.997 58 G CA -0.195 44.913 45.100 0.013 0.000 0.640 58 G HN 0.882 nan 8.290 nan 0.000 0.496 59 G N -0.596 108.077 108.800 -0.211 0.000 2.521 59 G HA2 0.690 4.650 3.960 -0.001 0.000 0.323 59 G HA3 0.690 4.650 3.960 -0.001 0.000 0.323 59 G C -0.833 173.279 174.900 -1.314 0.000 1.211 59 G CA -0.611 43.968 45.100 -0.868 0.000 0.979 59 G HN 0.890 nan 8.290 nan 0.000 0.490 60 L N 0.462 120.932 121.223 -1.255 0.000 2.277 60 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 60 L C -1.396 175.099 176.870 -0.626 0.000 1.028 60 L CA -1.159 53.251 54.840 -0.718 0.000 0.835 60 L CB 0.304 42.179 42.059 -0.306 0.000 1.215 60 L HN 0.512 nan 8.230 nan 0.000 0.425 61 W N 7.726 129.086 121.300 0.100 0.000 2.336 61 W HA 0.615 5.274 4.660 -0.000 0.000 0.315 61 W C -0.909 175.640 176.519 0.049 0.000 1.016 61 W CA -0.969 56.418 57.345 0.070 0.000 1.318 61 W CB 0.970 30.470 29.460 0.066 0.000 1.247 61 W HN 0.385 nan 8.180 nan 0.000 0.414 62 L N 0.511 121.858 121.223 0.206 0.000 2.479 62 L HA 0.936 5.276 4.340 -0.001 0.000 0.255 62 L C -0.426 176.487 176.870 0.073 0.000 1.026 62 L CA -1.138 53.790 54.840 0.148 0.000 0.842 62 L CB 1.912 44.082 42.059 0.185 0.000 1.444 62 L HN 0.042 nan 8.230 nan 0.000 0.409 63 S N 0.759 116.499 115.700 0.067 0.000 2.549 63 S HA 0.861 5.330 4.470 -0.001 0.000 0.280 63 S C -0.813 173.800 174.600 0.022 0.000 1.109 63 S CA -0.427 57.787 58.200 0.024 0.000 0.905 63 S CB 1.552 64.769 63.200 0.027 0.000 1.081 63 S HN 0.588 nan 8.310 nan 0.000 0.477 64 I N 1.777 122.329 120.570 -0.031 0.000 2.498 64 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 64 I C -0.829 175.233 176.117 -0.092 0.000 1.032 64 I CA -1.044 60.218 61.300 -0.063 0.000 1.073 64 I CB 1.955 39.882 38.000 -0.122 0.000 1.251 64 I HN 0.255 nan 8.210 nan 0.000 0.426 65 V N 7.131 126.995 119.914 -0.082 0.000 2.432 65 V HA 0.395 4.514 4.120 -0.001 0.000 0.271 65 V C 0.111 176.123 176.094 -0.136 0.000 1.046 65 V CA -0.144 62.100 62.300 -0.093 0.000 0.945 65 V CB 0.998 32.774 31.823 -0.079 0.000 0.992 65 V HN 0.450 nan 8.190 nan 0.000 0.471 66 L N 3.675 124.818 121.223 -0.133 0.000 2.333 66 L HA 0.661 5.001 4.340 -0.001 0.000 0.263 66 L C 0.149 177.016 176.870 -0.006 0.000 1.014 66 L CA -0.384 54.373 54.840 -0.139 0.000 0.820 66 L CB 2.275 44.180 42.059 -0.257 0.000 1.352 66 L HN 0.539 nan 8.230 nan 0.000 0.421 67 S N 0.174 115.933 115.700 0.098 0.000 2.612 67 S HA 0.336 4.806 4.470 -0.001 0.000 0.203 67 S C -2.080 172.628 174.600 0.180 0.000 0.965 67 S CA -0.780 57.486 58.200 0.111 0.000 1.157 67 S CB 0.169 63.415 63.200 0.078 0.000 1.526 67 S HN 0.422 nan 8.310 nan 0.000 0.423 68 P HA 0.026 nan 4.420 nan 0.000 0.210 68 P C -0.428 176.964 177.300 0.153 0.000 1.189 68 P CA 1.022 64.289 63.100 0.279 0.000 0.920 68 P CB 0.091 32.062 31.700 0.451 0.000 0.782 69 K N -1.539 118.948 120.400 0.145 0.000 3.619 69 K HA -0.096 4.223 4.320 -0.001 0.000 0.275 69 K C -0.195 176.435 176.600 0.049 0.000 0.993 69 K CA 0.181 56.520 56.287 0.086 0.000 0.787 69 K CB -2.412 30.126 32.500 0.065 0.000 1.431 69 K HN 0.069 nan 8.250 nan 0.000 0.451 70 V N 0.653 120.596 119.914 0.048 0.000 3.556 70 V HA 0.293 4.413 4.120 -0.001 0.000 0.292 70 V C -1.460 174.624 176.094 -0.017 0.000 1.030 70 V CA -1.513 60.768 62.300 -0.031 0.000 1.009 70 V CB 0.744 32.510 31.823 -0.096 0.000 1.242 70 V HN 0.261 nan 8.190 nan 0.000 0.431 71 P HA -0.010 nan 4.420 nan 0.000 0.266 71 P C -0.023 177.277 177.300 0.000 0.000 1.193 71 P CA 0.338 63.423 63.100 -0.025 0.000 0.770 71 P CB 0.205 31.877 31.700 -0.046 0.000 0.836 72 Q N 2.699 122.510 119.800 0.018 0.000 2.591 72 Q HA -0.147 4.192 4.340 -0.001 0.000 0.219 72 Q C 0.929 176.958 176.000 0.048 0.000 0.981 72 Q CA 1.301 57.127 55.803 0.037 0.000 0.945 72 Q CB -0.278 28.481 28.738 0.035 0.000 0.985 72 Q HN 0.201 nan 8.270 nan 0.000 0.542 73 K N -1.141 119.280 120.400 0.035 0.000 2.536 73 K HA 0.101 4.420 4.320 -0.001 0.000 0.203 73 K C -0.684 175.934 176.600 0.030 0.000 1.063 73 K CA 0.018 56.330 56.287 0.042 0.000 1.063 73 K CB 0.239 32.758 32.500 0.031 0.000 0.843 73 K HN 0.115 nan 8.250 nan 0.000 0.521 74 D N 1.787 122.233 120.400 0.077 0.000 2.460 74 D HA 0.073 4.712 4.640 -0.001 0.000 0.229 74 D C 1.181 177.622 176.300 0.236 0.000 1.170 74 D CA -0.079 54.025 54.000 0.174 0.000 0.827 74 D CB 0.536 41.451 40.800 0.193 0.000 0.973 74 D HN 0.186 nan 8.370 nan 0.000 0.496 75 L N 1.049 122.345 121.223 0.122 0.000 2.023 75 L HA -0.006 4.333 4.340 -0.001 0.000 0.205 75 L C -0.818 176.039 176.870 -0.021 0.000 1.073 75 L CA 1.089 55.961 54.840 0.052 0.000 0.745 75 L CB -0.624 41.449 42.059 0.022 0.000 0.900 75 L HN -0.069 nan 8.230 nan 0.000 0.435 76 P HA -0.132 nan 4.420 nan 0.000 0.228 76 P C 0.877 177.934 177.300 -0.405 0.000 1.151 76 P CA 1.152 64.190 63.100 -0.103 0.000 0.770 76 P CB 0.020 31.763 31.700 0.072 0.000 0.786 77 K N -0.827 119.513 120.400 -0.101 0.000 2.217 77 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 77 K C 1.715 178.223 176.600 -0.154 0.000 1.051 77 K CA 0.806 57.121 56.287 0.048 0.000 0.952 77 K CB -0.339 32.378 32.500 0.362 0.000 0.736 77 K HN 0.126 nan 8.250 nan 0.000 0.453 78 I N 0.946 121.364 120.570 -0.255 0.000 2.226 78 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 78 I C 2.252 178.243 176.117 -0.209 0.000 1.100 78 I CA 1.274 62.393 61.300 -0.301 0.000 1.374 78 I CB -0.946 36.917 38.000 -0.228 0.000 1.057 78 I HN -0.092 nan 8.210 nan 0.000 0.413 79 V N 0.748 120.523 119.914 -0.231 0.000 2.407 79 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 79 V C 2.401 178.426 176.094 -0.114 0.000 1.055 79 V CA 1.606 63.790 62.300 -0.193 0.000 1.049 79 V CB -0.784 30.915 31.823 -0.206 0.000 0.662 79 V HN 0.145 nan 8.190 nan 0.000 0.455 80 F N -0.177 119.736 119.950 -0.062 0.000 2.234 80 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 80 F C 2.118 177.887 175.800 -0.050 0.000 1.087 80 F CA 0.674 58.644 58.000 -0.049 0.000 1.340 80 F CB -1.097 37.903 39.000 0.000 0.000 1.031 80 F HN 0.089 nan 8.300 nan 0.000 0.500 81 L N -0.575 120.698 121.223 0.084 0.000 2.046 81 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 81 L C 2.756 179.626 176.870 0.001 0.000 1.077 81 L CA 1.447 56.295 54.840 0.014 0.000 0.747 81 L CB -1.425 40.578 42.059 -0.093 0.000 0.896 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 G N -0.453 108.330 108.800 -0.028 0.000 2.404 82 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.215 82 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.215 82 G C 1.783 176.677 174.900 -0.010 0.000 1.174 82 G CA 0.788 45.865 45.100 -0.039 0.000 0.780 82 G HN 0.455 nan 8.290 nan 0.000 0.537 83 A N 0.119 122.953 122.820 0.023 0.000 1.877 83 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 83 A C 2.599 180.203 177.584 0.034 0.000 1.186 83 A CA 1.881 53.939 52.037 0.035 0.000 0.620 83 A CB -0.686 18.360 19.000 0.077 0.000 0.822 83 A HN 0.262 nan 8.150 nan 0.000 0.443 84 V N -0.039 119.904 119.914 0.047 0.000 2.427 84 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 84 V C 2.800 178.907 176.094 0.022 0.000 1.051 84 V CA 1.829 64.149 62.300 0.034 0.000 1.048 84 V CB -1.423 30.426 31.823 0.043 0.000 0.666 84 V HN 0.622 nan 8.190 nan 0.000 0.456 85 G N -0.169 108.640 108.800 0.015 0.000 2.440 85 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 85 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 85 G C 1.680 176.579 174.900 -0.001 0.000 1.154 85 G CA 1.268 46.370 45.100 0.002 0.000 0.767 85 G HN 0.381 nan 8.290 nan 0.000 0.552 86 V N 0.450 120.362 119.914 -0.004 0.000 2.295 86 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 86 V C 3.052 179.152 176.094 0.010 0.000 1.049 86 V CA 1.510 63.807 62.300 -0.005 0.000 1.024 86 V CB -0.375 31.445 31.823 -0.005 0.000 0.648 86 V HN 0.251 nan 8.190 nan 0.000 0.447 87 V N 0.029 119.952 119.914 0.015 0.000 2.332 87 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 87 V C 2.405 178.516 176.094 0.028 0.000 1.055 87 V CA 2.222 64.534 62.300 0.019 0.000 1.038 87 V CB -0.712 31.119 31.823 0.014 0.000 0.651 87 V HN 0.647 nan 8.190 nan 0.000 0.450 88 E N -0.331 119.886 120.200 0.028 0.000 2.106 88 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 88 E C 2.294 178.930 176.600 0.061 0.000 0.984 88 E CA 1.717 58.138 56.400 0.035 0.000 0.806 88 E CB -0.305 29.412 29.700 0.027 0.000 0.750 88 E HN 0.559 nan 8.360 nan 0.000 0.458 89 T N 1.600 116.194 114.554 0.067 0.000 2.777 89 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 89 T C 1.963 176.784 174.700 0.201 0.000 1.040 89 T CA 0.699 62.876 62.100 0.128 0.000 1.141 89 T CB -0.158 68.748 68.868 0.063 0.000 0.868 89 T HN 0.073 nan 8.240 nan 0.000 0.444 90 L N 0.784 122.070 121.223 0.105 0.000 2.042 90 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 90 L C 2.677 179.635 176.870 0.147 0.000 1.076 90 L CA 1.412 56.316 54.840 0.107 0.000 0.749 90 L CB -0.463 41.623 42.059 0.044 0.000 0.893 90 L HN 0.227 nan 8.230 nan 0.000 0.432 91 K N 0.510 120.969 120.400 0.099 0.000 2.097 91 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 91 K C 1.860 178.501 176.600 0.068 0.000 1.049 91 K CA 1.433 57.761 56.287 0.069 0.000 0.933 91 K CB 0.037 32.560 32.500 0.038 0.000 0.717 91 K HN 0.344 nan 8.250 nan 0.000 0.442 92 E N -0.720 119.535 120.200 0.092 0.000 2.204 92 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 92 E C 0.761 177.277 176.600 -0.141 0.000 0.990 92 E CA 0.840 57.229 56.400 -0.017 0.000 0.821 92 E CB 0.031 29.725 29.700 -0.010 0.000 0.750 92 E HN 0.297 nan 8.360 nan 0.000 0.477 93 F N -0.018 119.928 119.950 -0.007 0.000 2.639 93 F HA 0.187 4.713 4.527 -0.001 0.000 0.300 93 F C 0.527 176.324 175.800 -0.004 0.000 1.109 93 F CA -0.111 57.886 58.000 -0.005 0.000 1.335 93 F CB 0.482 39.478 39.000 -0.006 0.000 1.014 93 F HN -0.266 nan 8.300 nan 0.000 0.537 94 S N 0.647 116.407 115.700 0.101 0.000 3.672 94 S HA -0.193 4.276 4.470 -0.001 0.000 0.319 94 S C -0.027 174.613 174.600 0.067 0.000 1.151 94 S CA 0.260 58.497 58.200 0.061 0.000 0.911 94 S CB -2.132 61.093 63.200 0.041 0.000 0.939 94 S HN 0.333 nan 8.310 nan 0.000 0.524 95 I N 1.448 122.067 120.570 0.082 0.000 2.433 95 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 95 I C -0.411 175.729 176.117 0.037 0.000 1.001 95 I CA -0.599 60.735 61.300 0.056 0.000 1.119 95 I CB 1.474 39.509 38.000 0.059 0.000 1.289 95 I HN -0.036 nan 8.210 nan 0.000 0.438 96 D N 6.274 126.685 120.400 0.018 0.000 2.456 96 D HA 0.289 4.928 4.640 -0.001 0.000 0.219 96 D C 0.216 176.510 176.300 -0.010 0.000 1.126 96 D CA 0.110 54.112 54.000 0.003 0.000 0.890 96 D CB 1.733 42.529 40.800 -0.007 0.000 1.025 96 D HN 0.697 nan 8.370 nan 0.000 0.511 97 G N 1.959 110.756 108.800 -0.004 0.000 2.389 97 G HA2 0.563 4.523 3.960 -0.001 0.000 0.317 97 G HA3 0.563 4.523 3.960 -0.001 0.000 0.317 97 G C -0.044 174.841 174.900 -0.024 0.000 1.137 97 G CA -0.617 44.476 45.100 -0.012 0.000 0.870 97 G HN 0.252 nan 8.290 nan 0.000 0.496 98 R N 0.763 121.238 120.500 -0.042 0.000 2.744 98 R HA 0.364 4.703 4.340 -0.001 0.000 0.279 98 R C -0.663 175.633 176.300 -0.008 0.000 0.977 98 R CA -0.868 55.205 56.100 -0.045 0.000 0.906 98 R CB 2.532 32.767 30.300 -0.108 0.000 1.197 98 R HN 0.426 nan 8.270 nan 0.000 0.463 99 I N 2.253 122.834 120.570 0.019 0.000 2.441 99 I HA 0.153 4.323 4.170 -0.001 0.000 0.287 99 I C 0.487 176.681 176.117 0.127 0.000 1.049 99 I CA -0.071 61.265 61.300 0.060 0.000 1.381 99 I CB 0.772 38.801 38.000 0.048 0.000 1.409 99 I HN 0.257 nan 8.210 nan 0.000 0.523 100 K N 7.321 127.816 120.400 0.158 0.000 2.281 100 K HA 0.127 4.446 4.320 -0.001 0.000 0.272 100 K C -0.716 175.992 176.600 0.179 0.000 1.048 100 K CA -0.660 55.776 56.287 0.250 0.000 0.898 100 K CB 0.726 33.389 32.500 0.271 0.000 1.128 100 K HN 0.536 nan 8.250 nan 0.000 0.460 101 W N 7.997 129.319 121.300 0.036 0.000 2.391 101 W HA -0.028 4.631 4.660 -0.001 0.000 0.339 101 W C -1.806 174.675 176.519 -0.063 0.000 1.252 101 W CA -0.798 56.547 57.345 -0.000 0.000 1.304 101 W CB 0.882 30.347 29.460 0.009 0.000 1.179 101 W HN 0.540 nan 8.180 nan 0.000 0.567 102 P HA 0.044 nan 4.420 nan 0.000 0.291 102 P C -0.076 176.847 177.300 -0.629 0.000 1.341 102 P CA 0.554 62.905 63.100 -1.249 0.000 0.999 102 P CB 0.608 30.756 31.700 -2.588 0.000 1.501 103 N N -0.951 117.506 118.700 -0.406 0.000 2.116 103 N HA 0.079 4.818 4.740 -0.001 0.000 0.230 103 N C -0.768 174.687 175.510 -0.091 0.000 1.326 103 N CA -0.127 52.788 53.050 -0.225 0.000 0.867 103 N CB 0.196 38.548 38.487 -0.225 0.000 1.174 103 N HN -0.145 nan 8.380 nan 0.000 0.506 104 D N 0.717 121.096 120.400 -0.036 0.000 2.228 104 D HA 0.420 5.059 4.640 -0.001 0.000 0.247 104 D C -0.467 175.869 176.300 0.060 0.000 0.995 104 D CA -0.430 53.591 54.000 0.034 0.000 0.903 104 D CB 3.154 44.001 40.800 0.079 0.000 1.205 104 D HN -0.192 nan 8.370 nan 0.000 0.459 105 V N 2.134 122.091 119.914 0.073 0.000 2.448 105 V HA 0.421 4.540 4.120 -0.001 0.000 0.295 105 V C -0.016 176.122 176.094 0.073 0.000 1.025 105 V CA -0.689 61.647 62.300 0.061 0.000 0.859 105 V CB 1.453 33.303 31.823 0.045 0.000 0.988 105 V HN 0.298 nan 8.190 nan 0.000 0.431 106 L N 4.738 125.989 121.223 0.047 0.000 2.333 106 L HA 0.781 5.121 4.340 -0.001 0.000 0.269 106 L C -0.838 176.021 176.870 -0.019 0.000 1.010 106 L CA -1.058 53.802 54.840 0.033 0.000 0.818 106 L CB 2.273 44.348 42.059 0.027 0.000 1.306 106 L HN 0.300 nan 8.230 nan 0.000 0.430 107 V N 1.788 121.700 119.914 -0.004 0.000 2.443 107 V HA 0.300 4.419 4.120 -0.001 0.000 0.293 107 V C -0.228 175.860 176.094 -0.010 0.000 1.021 107 V CA -0.681 61.609 62.300 -0.017 0.000 0.848 107 V CB 1.256 33.085 31.823 0.010 0.000 0.998 107 V HN 0.893 nan 8.190 nan 0.000 0.424 108 N N 4.574 123.244 118.700 -0.050 0.000 2.727 108 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 108 N C 0.141 175.718 175.510 0.113 0.000 1.048 108 N CA 1.159 54.214 53.050 0.009 0.000 0.714 108 N CB -1.154 37.360 38.487 0.045 0.000 0.959 108 N HN 0.952 nan 8.380 nan 0.000 0.544 109 Y N -3.123 117.171 120.300 -0.010 0.000 4.881 109 Y HA -0.307 4.242 4.550 -0.001 0.000 0.241 109 Y C 0.547 176.480 175.900 0.055 0.000 0.985 109 Y CA 1.344 59.445 58.100 0.002 0.000 1.976 109 Y CB -1.397 37.037 38.460 -0.044 0.000 1.528 109 Y HN 0.250 nan 8.280 nan 0.000 0.581 110 K N 1.176 121.666 120.400 0.150 0.000 2.206 110 K HA 0.341 4.660 4.320 -0.001 0.000 0.264 110 K C 0.127 176.794 176.600 0.112 0.000 0.967 110 K CA -1.042 55.320 56.287 0.126 0.000 0.844 110 K CB 1.657 34.211 32.500 0.089 0.000 1.099 110 K HN 0.011 nan 8.250 nan 0.000 0.441 111 K N 3.468 123.945 120.400 0.129 0.000 2.416 111 K HA 0.030 4.349 4.320 -0.001 0.000 0.283 111 K C 0.399 177.078 176.600 0.132 0.000 1.037 111 K CA 0.227 56.599 56.287 0.143 0.000 0.995 111 K CB 0.375 32.978 32.500 0.171 0.000 0.938 111 K HN 0.629 nan 8.250 nan 0.000 0.475 112 I N 2.503 123.154 120.570 0.135 0.000 4.312 112 I HA 0.239 4.409 4.170 -0.001 0.000 0.324 112 I C -0.413 175.818 176.117 0.190 0.000 1.298 112 I CA 0.031 61.407 61.300 0.125 0.000 1.231 112 I CB 0.714 38.755 38.000 0.070 0.000 1.152 112 I HN 0.694 nan 8.210 nan 0.000 0.421 113 A N -0.389 122.561 122.820 0.217 0.000 2.612 113 A HA 0.766 5.085 4.320 -0.001 0.000 0.293 113 A C -0.816 176.874 177.584 0.175 0.000 1.075 113 A CA -0.134 52.045 52.037 0.237 0.000 0.680 113 A CB 1.126 20.190 19.000 0.107 0.000 1.279 113 A HN 0.164 nan 8.150 nan 0.000 0.411 114 G N -0.613 108.188 108.800 0.001 0.000 2.667 114 G HA2 0.633 4.592 3.960 -0.001 0.000 0.298 114 G HA3 0.633 4.592 3.960 -0.001 0.000 0.298 114 G C -1.625 173.111 174.900 -0.273 0.000 1.377 114 G CA -0.491 44.496 45.100 -0.189 0.000 0.964 114 G HN 1.173 nan 8.290 nan 0.000 0.493 115 V N 1.499 121.297 119.914 -0.192 0.000 2.540 115 V HA 0.660 4.780 4.120 -0.001 0.000 0.302 115 V C -0.837 175.169 176.094 -0.146 0.000 1.035 115 V CA -0.817 61.386 62.300 -0.163 0.000 0.873 115 V CB 1.639 33.399 31.823 -0.104 0.000 0.992 115 V HN 0.689 nan 8.190 nan 0.000 0.428 116 L N 6.105 127.242 121.223 -0.143 0.000 2.406 116 L HA 0.700 5.040 4.340 -0.001 0.000 0.270 116 L C -0.794 176.028 176.870 -0.082 0.000 0.982 116 L CA -0.040 54.741 54.840 -0.098 0.000 0.843 116 L CB 1.777 43.777 42.059 -0.098 0.000 1.225 116 L HN 0.440 nan 8.230 nan 0.000 0.412 117 V N 4.602 124.468 119.914 -0.080 0.000 2.435 117 V HA 0.570 4.689 4.120 -0.001 0.000 0.290 117 V C -0.399 175.630 176.094 -0.110 0.000 1.030 117 V CA -0.542 61.701 62.300 -0.097 0.000 0.881 117 V CB 1.750 33.508 31.823 -0.108 0.000 0.983 117 V HN 0.751 nan 8.190 nan 0.000 0.445 118 E N 2.888 123.035 120.200 -0.090 0.000 2.260 118 E HA 0.423 4.772 4.350 -0.001 0.000 0.266 118 E C 0.320 176.876 176.600 -0.073 0.000 0.887 118 E CA -0.498 55.850 56.400 -0.087 0.000 0.777 118 E CB 2.066 31.726 29.700 -0.067 0.000 1.205 118 E HN 0.804 nan 8.360 nan 0.000 0.414 119 G N 2.942 111.698 108.800 -0.074 0.000 3.371 119 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.248 119 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.248 119 G C 0.518 175.394 174.900 -0.040 0.000 1.161 119 G CA -0.198 44.871 45.100 -0.052 0.000 0.796 119 G HN 0.264 nan 8.290 nan 0.000 0.539 120 K N 0.865 121.237 120.400 -0.046 0.000 2.550 120 K HA 0.318 4.638 4.320 -0.001 0.000 0.280 120 K C 1.372 177.957 176.600 -0.025 0.000 0.987 120 K CA 1.111 57.376 56.287 -0.037 0.000 1.048 120 K CB 0.013 32.488 32.500 -0.042 0.000 0.879 120 K HN 0.434 nan 8.250 nan 0.000 0.491 121 G N 3.429 112.219 108.800 -0.017 0.000 2.525 121 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.248 121 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.248 121 G C 0.138 175.039 174.900 0.001 0.000 1.238 121 G CA 0.351 45.448 45.100 -0.005 0.000 0.926 121 G HN 0.789 nan 8.290 nan 0.000 0.574 122 D N 0.291 120.698 120.400 0.012 0.000 2.407 122 D HA 0.196 4.835 4.640 -0.001 0.000 0.208 122 D C 1.246 177.558 176.300 0.020 0.000 1.083 122 D CA 0.855 54.865 54.000 0.018 0.000 0.844 122 D CB 0.064 40.881 40.800 0.028 0.000 0.967 122 D HN 0.696 nan 8.370 nan 0.000 0.506 123 K N 0.375 120.782 120.400 0.011 0.000 2.154 123 K HA 0.322 4.641 4.320 -0.001 0.000 0.264 123 K C -0.476 176.114 176.600 -0.016 0.000 1.008 123 K CA -0.344 55.942 56.287 -0.002 0.000 0.937 123 K CB 1.318 33.807 32.500 -0.018 0.000 1.002 123 K HN -0.062 nan 8.250 nan 0.000 0.469 124 I N 2.503 123.057 120.570 -0.026 0.000 2.433 124 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 124 I C -0.950 175.127 176.117 -0.067 0.000 1.001 124 I CA -1.375 59.899 61.300 -0.043 0.000 1.119 124 I CB 2.177 40.155 38.000 -0.037 0.000 1.289 124 I HN 0.381 nan 8.210 nan 0.000 0.438 125 V N 6.816 126.691 119.914 -0.066 0.000 2.347 125 V HA 0.288 4.407 4.120 -0.001 0.000 0.280 125 V C -0.346 175.701 176.094 -0.078 0.000 1.021 125 V CA -0.642 61.618 62.300 -0.066 0.000 0.847 125 V CB 1.683 33.481 31.823 -0.041 0.000 0.990 125 V HN 0.396 nan 8.190 nan 0.000 0.444 126 L N 5.802 126.968 121.223 -0.096 0.000 2.264 126 L HA 0.817 5.157 4.340 -0.001 0.000 0.287 126 L C 0.486 177.306 176.870 -0.083 0.000 1.039 126 L CA 0.232 55.009 54.840 -0.105 0.000 0.829 126 L CB 0.708 42.682 42.059 -0.141 0.000 1.211 126 L HN 0.644 nan 8.230 nan 0.000 0.427 127 G N 6.091 114.842 108.800 -0.082 0.000 2.356 127 G HA2 0.660 4.619 3.960 -0.001 0.000 0.322 127 G HA3 0.660 4.619 3.960 -0.001 0.000 0.322 127 G C -0.926 173.907 174.900 -0.112 0.000 1.125 127 G CA -0.465 44.585 45.100 -0.083 0.000 0.885 127 G HN 0.603 nan 8.290 nan 0.000 0.467 128 I N 1.262 121.781 120.570 -0.084 0.000 2.534 128 I HA 0.478 4.647 4.170 -0.001 0.000 0.288 128 I C 0.244 176.350 176.117 -0.019 0.000 1.077 128 I CA -0.857 60.391 61.300 -0.086 0.000 1.051 128 I CB 2.674 40.642 38.000 -0.054 0.000 1.234 128 I HN 0.594 nan 8.210 nan 0.000 0.425 129 G N 6.146 114.911 108.800 -0.059 0.000 2.487 129 G HA2 0.656 4.615 3.960 -0.001 0.000 0.314 129 G HA3 0.656 4.615 3.960 -0.001 0.000 0.314 129 G C -1.670 173.446 174.900 0.361 0.000 1.267 129 G CA -0.364 44.922 45.100 0.310 0.000 0.937 129 G HN 0.371 nan 8.290 nan 0.000 0.481 130 L N 2.188 123.521 121.223 0.184 0.000 2.381 130 L HA 0.527 4.867 4.340 -0.001 0.000 0.274 130 L C -0.919 175.901 176.870 -0.082 0.000 0.988 130 L CA -1.094 53.783 54.840 0.063 0.000 0.824 130 L CB 1.775 43.796 42.059 -0.064 0.000 1.263 130 L HN 0.346 nan 8.230 nan 0.000 0.410 131 N N 4.029 122.775 118.700 0.077 0.000 2.420 131 N HA 0.241 4.980 4.740 -0.001 0.000 0.262 131 N C 0.369 175.835 175.510 -0.074 0.000 1.144 131 N CA -0.045 53.021 53.050 0.025 0.000 0.952 131 N CB 1.842 40.389 38.487 0.100 0.000 1.081 131 N HN 0.555 nan 8.380 nan 0.000 0.480 132 V N 2.420 122.249 119.914 -0.143 0.000 3.204 132 V HA 0.110 4.229 4.120 -0.001 0.000 0.218 132 V C 1.213 177.255 176.094 -0.087 0.000 1.159 132 V CA 0.414 62.627 62.300 -0.146 0.000 1.282 132 V CB 0.013 31.710 31.823 -0.210 0.000 1.225 132 V HN 0.563 nan 8.190 nan 0.000 0.509 133 N N 1.055 119.709 118.700 -0.075 0.000 2.184 133 N HA 0.097 4.836 4.740 -0.001 0.000 0.206 133 N C 0.142 175.652 175.510 -0.001 0.000 1.151 133 N CA -0.077 52.953 53.050 -0.033 0.000 0.878 133 N CB 0.070 38.538 38.487 -0.032 0.000 1.014 133 N HN 0.651 nan 8.380 nan 0.000 0.512 134 N N 1.703 120.415 118.700 0.020 0.000 2.467 134 N HA 0.003 4.742 4.740 -0.001 0.000 0.262 134 N C 0.088 175.628 175.510 0.049 0.000 1.234 134 N CA -0.140 52.952 53.050 0.071 0.000 0.952 134 N CB 1.165 39.763 38.487 0.185 0.000 1.158 134 N HN 0.079 nan 8.380 nan 0.000 0.463 135 K N -0.810 119.613 120.400 0.039 0.000 2.326 135 K HA 0.341 4.661 4.320 -0.001 0.000 0.275 135 K C 0.130 176.732 176.600 0.002 0.000 1.018 135 K CA -0.820 55.475 56.287 0.013 0.000 0.962 135 K CB 0.675 33.176 32.500 0.002 0.000 0.953 135 K HN 0.490 nan 8.250 nan 0.000 0.475 136 V N -1.255 118.651 119.914 -0.013 0.000 3.001 136 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 136 V C -2.594 173.469 176.094 -0.051 0.000 1.099 136 V CA -2.447 59.830 62.300 -0.038 0.000 0.989 136 V CB 0.890 32.703 31.823 -0.017 0.000 1.040 136 V HN 0.760 nan 8.190 nan 0.000 0.434 137 P HA 0.281 nan 4.420 nan 0.000 0.271 137 P C -0.739 176.540 177.300 -0.034 0.000 1.233 137 P CA -0.183 62.876 63.100 -0.069 0.000 0.789 137 P CB 0.082 31.722 31.700 -0.100 0.000 0.951 138 N N 0.316 119.002 118.700 -0.023 0.000 2.458 138 N HA 0.330 5.069 4.740 -0.001 0.000 0.258 138 N C 1.402 176.915 175.510 0.005 0.000 1.219 138 N CA 1.496 54.542 53.050 -0.007 0.000 0.902 138 N CB -0.102 38.382 38.487 -0.005 0.000 1.076 138 N HN 0.741 nan 8.380 nan 0.000 0.455 139 G N -0.509 108.301 108.800 0.017 0.000 2.268 139 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.240 139 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.240 139 G C 0.309 175.237 174.900 0.047 0.000 1.010 139 G CA 0.195 45.317 45.100 0.035 0.000 0.618 139 G HN 0.906 nan 8.290 nan 0.000 0.516 140 A N -0.863 121.975 122.820 0.030 0.000 2.239 140 A HA 0.932 5.251 4.320 -0.001 0.000 0.303 140 A C 0.403 178.008 177.584 0.035 0.000 1.114 140 A CA 1.011 53.071 52.037 0.038 0.000 0.871 140 A CB 1.357 20.361 19.000 0.008 0.000 1.201 140 A HN 1.303 nan 8.150 nan 0.000 0.506 141 T N -1.709 112.871 114.554 0.044 0.000 2.778 141 T HA 0.703 5.052 4.350 -0.001 0.000 0.293 141 T C -0.430 174.291 174.700 0.035 0.000 1.144 141 T CA 0.241 62.363 62.100 0.036 0.000 1.010 141 T CB 1.215 70.106 68.868 0.039 0.000 1.325 141 T HN 1.832 nan 8.240 nan 0.000 0.515 145 L N 2.013 123.239 121.223 0.005 0.000 2.093 145 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 145 L C 1.931 178.810 176.870 0.015 0.000 1.085 145 L CA 1.150 55.996 54.840 0.011 0.000 0.755 145 L CB -0.213 41.853 42.059 0.012 0.000 0.904 145 L HN 0.234 nan 8.230 nan 0.000 0.435 146 E N 0.166 120.375 120.200 0.015 0.000 2.107 146 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 146 E C 2.235 178.850 176.600 0.025 0.000 0.982 146 E CA 1.081 57.493 56.400 0.020 0.000 0.809 146 E CB 0.005 29.718 29.700 0.021 0.000 0.756 146 E HN 0.497 nan 8.360 nan 0.000 0.459 147 L N -0.840 120.399 121.223 0.027 0.000 2.477 147 L HA 0.184 4.523 4.340 -0.001 0.000 0.220 147 L C 1.374 178.260 176.870 0.028 0.000 1.106 147 L CA 0.450 55.312 54.840 0.036 0.000 0.851 147 L CB 0.026 42.117 42.059 0.053 0.000 0.994 147 L HN 0.211 nan 8.230 nan 0.000 0.462 148 G N 0.888 109.701 108.800 0.021 0.000 2.148 148 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 148 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 148 G C 0.202 175.113 174.900 0.017 0.000 0.981 148 G CA 0.439 45.550 45.100 0.017 0.000 0.670 148 G HN 0.510 nan 8.290 nan 0.000 0.528 149 S N -1.666 114.046 115.700 0.020 0.000 2.570 149 S HA 0.660 5.130 4.470 -0.001 0.000 0.270 149 S C -0.653 173.958 174.600 0.018 0.000 1.149 149 S CA -0.271 57.941 58.200 0.020 0.000 0.837 149 S CB 2.309 65.525 63.200 0.027 0.000 1.124 149 S HN 0.593 nan 8.310 nan 0.000 0.465 150 E N 0.602 120.810 120.200 0.014 0.000 2.392 150 E HA 0.435 4.784 4.350 -0.001 0.000 0.264 150 E C -1.059 175.551 176.600 0.016 0.000 1.024 150 E CA -0.474 55.931 56.400 0.007 0.000 0.903 150 E CB 0.660 30.364 29.700 0.005 0.000 0.963 150 E HN 0.503 nan 8.360 nan 0.000 0.432 151 V N 6.199 126.112 119.914 -0.002 0.000 2.459 151 V HA 0.278 4.397 4.120 -0.001 0.000 0.295 151 V C -2.253 173.837 176.094 -0.006 0.000 1.029 151 V CA -2.076 60.229 62.300 0.009 0.000 0.874 151 V CB 1.471 33.253 31.823 -0.069 0.000 0.985 151 V HN 0.752 nan 8.190 nan 0.000 0.438 152 P HA 0.052 nan 4.420 nan 0.000 0.260 152 P C 0.639 177.940 177.300 0.001 0.000 1.207 152 P CA -0.052 63.067 63.100 0.031 0.000 0.780 152 P CB 0.584 32.327 31.700 0.073 0.000 0.789 153 L N 5.275 126.477 121.223 -0.035 0.000 2.042 153 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 153 L C 1.796 178.663 176.870 -0.006 0.000 1.076 153 L CA 1.855 56.660 54.840 -0.059 0.000 0.749 153 L CB -1.180 40.831 42.059 -0.080 0.000 0.893 153 L HN 0.294 nan 8.230 nan 0.000 0.432 154 L N -0.967 120.259 121.223 0.004 0.000 2.141 154 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 154 L C 2.695 179.653 176.870 0.146 0.000 1.094 154 L CA 1.954 56.824 54.840 0.050 0.000 0.763 154 L CB -0.780 41.273 42.059 -0.010 0.000 0.908 154 L HN 0.557 nan 8.230 nan 0.000 0.437 155 S N -2.085 113.694 115.700 0.132 0.000 2.383 155 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 155 S C 1.888 176.645 174.600 0.261 0.000 1.026 155 S CA 1.227 59.554 58.200 0.212 0.000 0.981 155 S CB -1.057 62.310 63.200 0.277 0.000 0.818 155 S HN 0.237 nan 8.310 nan 0.000 0.472 156 V N 1.153 121.127 119.914 0.101 0.000 2.358 156 V HA -0.052 4.067 4.120 -0.001 0.000 0.246 156 V C 2.118 178.235 176.094 0.039 0.000 1.047 156 V CA 1.897 64.152 62.300 -0.074 0.000 1.035 156 V CB -1.099 30.550 31.823 -0.290 0.000 0.658 156 V HN 0.545 nan 8.190 nan 0.000 0.452 157 F N 1.478 121.397 119.950 -0.051 0.000 2.069 157 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 157 F C 2.621 178.422 175.800 0.002 0.000 1.113 157 F CA 1.894 59.873 58.000 -0.034 0.000 1.214 157 F CB -0.283 38.696 39.000 -0.035 0.000 0.978 157 F HN -0.052 nan 8.300 nan 0.000 0.474 158 R N -0.352 120.230 120.500 0.136 0.000 2.091 158 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 158 R C 2.634 178.911 176.300 -0.037 0.000 1.136 158 R CA 1.560 57.680 56.100 0.034 0.000 0.959 158 R CB -0.947 29.429 30.300 0.127 0.000 0.856 158 R HN 0.368 nan 8.270 nan 0.000 0.437 159 S N 0.856 116.582 115.700 0.044 0.000 2.356 159 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 159 S C 1.910 176.501 174.600 -0.015 0.000 1.032 159 S CA 1.126 59.364 58.200 0.065 0.000 1.005 159 S CB -0.175 63.165 63.200 0.234 0.000 0.867 159 S HN 0.230 nan 8.310 nan 0.000 0.449 160 L N 1.644 122.823 121.223 -0.074 0.000 2.046 160 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 160 L C 2.086 178.849 176.870 -0.178 0.000 1.077 160 L CA 1.624 56.394 54.840 -0.118 0.000 0.747 160 L CB -0.694 41.279 42.059 -0.143 0.000 0.896 160 L HN 0.324 nan 8.230 nan 0.000 0.432 161 I N -0.655 119.723 120.570 -0.319 0.000 2.286 161 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 161 I C 2.351 178.377 176.117 -0.153 0.000 1.115 161 I CA 1.519 62.630 61.300 -0.315 0.000 1.392 161 I CB -1.836 35.849 38.000 -0.524 0.000 1.065 161 I HN 0.289 nan 8.210 nan 0.000 0.418 162 T N 1.423 115.910 114.554 -0.112 0.000 2.708 162 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 162 T C 1.765 176.451 174.700 -0.024 0.000 1.037 162 T CA 1.342 63.414 62.100 -0.047 0.000 1.146 162 T CB -0.179 68.674 68.868 -0.025 0.000 0.865 162 T HN 0.286 nan 8.240 nan 0.000 0.435 163 N N 1.200 119.885 118.700 -0.026 0.000 2.142 163 N HA 0.046 4.786 4.740 -0.001 0.000 0.186 163 N C 1.934 177.445 175.510 0.002 0.000 1.023 163 N CA 0.839 53.886 53.050 -0.005 0.000 0.852 163 N CB -0.467 38.020 38.487 -0.001 0.000 0.998 163 N HN 0.341 nan 8.380 nan 0.000 0.424 164 L N 0.644 121.852 121.223 -0.024 0.000 2.046 164 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 164 L C 2.071 178.963 176.870 0.038 0.000 1.077 164 L CA 1.175 56.007 54.840 -0.014 0.000 0.747 164 L CB -0.440 41.576 42.059 -0.071 0.000 0.896 164 L HN 0.085 nan 8.230 nan 0.000 0.432 165 D N 0.050 120.464 120.400 0.025 0.000 2.117 165 D HA -0.231 4.408 4.640 -0.001 0.000 0.197 165 D C 2.335 178.701 176.300 0.110 0.000 0.987 165 D CA 1.204 55.253 54.000 0.080 0.000 0.829 165 D CB 0.089 40.913 40.800 0.041 0.000 0.961 165 D HN 0.044 nan 8.370 nan 0.000 0.460 166 R N -0.315 120.225 120.500 0.067 0.000 2.073 166 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 166 R C 2.463 178.813 176.300 0.084 0.000 1.134 166 R CA 1.060 57.197 56.100 0.061 0.000 0.952 166 R CB -0.339 29.985 30.300 0.039 0.000 0.850 166 R HN 0.252 nan 8.270 nan 0.000 0.433 167 L N -0.378 120.901 121.223 0.093 0.000 2.046 167 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 167 L C 2.446 179.428 176.870 0.187 0.000 1.077 167 L CA 1.356 56.266 54.840 0.116 0.000 0.747 167 L CB -0.612 41.501 42.059 0.091 0.000 0.896 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 Y N 0.240 120.571 120.300 0.052 0.000 2.163 168 Y HA -0.226 4.324 4.550 -0.001 0.000 0.288 168 Y C 2.269 178.258 175.900 0.149 0.000 1.136 168 Y CA 1.286 59.437 58.100 0.084 0.000 1.147 168 Y CB -0.183 38.290 38.460 0.023 0.000 0.987 168 Y HN -0.048 nan 8.280 nan 0.000 0.509 169 L N 0.696 121.940 121.223 0.036 0.000 2.079 169 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 169 L C 2.202 179.039 176.870 -0.055 0.000 1.081 169 L CA 2.142 56.942 54.840 -0.066 0.000 0.752 169 L CB -1.326 40.740 42.059 0.013 0.000 0.896 169 L HN 0.332 nan 8.230 nan 0.000 0.433 170 N N -0.930 117.781 118.700 0.019 0.000 2.270 170 N HA -0.234 4.506 4.740 -0.001 0.000 0.181 170 N C 1.863 177.387 175.510 0.024 0.000 1.016 170 N CA 0.794 53.856 53.050 0.019 0.000 0.870 170 N CB -0.239 38.276 38.487 0.047 0.000 0.979 170 N HN 0.288 nan 8.380 nan 0.000 0.431 171 F N 0.925 120.827 119.950 -0.079 0.000 2.171 171 F HA -0.035 4.491 4.527 -0.001 0.000 0.300 171 F C 1.633 177.357 175.800 -0.127 0.000 1.090 171 F CA 1.137 59.096 58.000 -0.068 0.000 1.293 171 F CB -0.128 38.864 39.000 -0.014 0.000 1.013 171 F HN 0.045 nan 8.300 nan 0.000 0.486 172 L N -0.011 121.089 121.223 -0.206 0.000 2.191 172 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 172 L C 2.125 178.843 176.870 -0.253 0.000 1.103 172 L CA 1.452 56.117 54.840 -0.292 0.000 0.769 172 L CB -0.516 41.374 42.059 -0.282 0.000 0.908 172 L HN 0.176 nan 8.230 nan 0.000 0.438 173 K N -0.840 119.444 120.400 -0.193 0.000 2.262 173 K HA 0.129 4.448 4.320 -0.001 0.000 0.200 173 K C 0.278 176.789 176.600 -0.148 0.000 1.058 173 K CA 0.287 56.488 56.287 -0.144 0.000 0.974 173 K CB 0.474 32.919 32.500 -0.090 0.000 0.910 173 K HN 0.164 nan 8.250 nan 0.000 0.484 174 N N 2.120 120.733 118.700 -0.147 0.000 2.813 174 N HA 0.196 4.936 4.740 -0.001 0.000 0.282 174 N C -2.733 172.688 175.510 -0.148 0.000 1.748 174 N CA -1.057 51.922 53.050 -0.118 0.000 0.860 174 N CB 1.234 39.688 38.487 -0.055 0.000 1.204 174 N HN 0.078 nan 8.380 nan 0.000 0.490 178 I N 1.925 122.581 120.570 0.144 0.000 2.335 178 I HA -0.129 4.041 4.170 -0.001 0.000 0.251 178 I C 1.898 178.065 176.117 0.083 0.000 1.129 178 I CA 1.315 62.707 61.300 0.152 0.000 1.402 178 I CB -0.227 37.931 38.000 0.264 0.000 1.069 178 I HN 0.061 nan 8.210 nan 0.000 0.424 179 L N 0.085 121.358 121.223 0.083 0.000 2.012 179 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 179 L C 2.243 179.090 176.870 -0.037 0.000 1.073 179 L CA 1.484 56.329 54.840 0.007 0.000 0.748 179 L CB -0.963 41.127 42.059 0.051 0.000 0.891 179 L HN 0.297 nan 8.230 nan 0.000 0.431 180 N N 0.010 118.707 118.700 -0.005 0.000 2.244 180 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 180 N C 1.952 177.450 175.510 -0.021 0.000 1.016 180 N CA 1.003 54.045 53.050 -0.013 0.000 0.866 180 N CB -0.094 38.394 38.487 0.001 0.000 0.980 180 N HN 0.323 nan 8.380 nan 0.000 0.430 181 L N 0.217 121.433 121.223 -0.012 0.000 2.093 181 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 181 L C 2.192 179.037 176.870 -0.041 0.000 1.085 181 L CA 0.694 55.528 54.840 -0.011 0.000 0.755 181 L CB -0.369 41.699 42.059 0.014 0.000 0.904 181 L HN -0.043 nan 8.230 nan 0.000 0.435 182 V N -0.132 119.726 119.914 -0.093 0.000 2.270 182 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 182 V C 2.609 178.626 176.094 -0.128 0.000 1.043 182 V CA 1.657 63.852 62.300 -0.175 0.000 1.014 182 V CB -0.605 30.937 31.823 -0.467 0.000 0.645 182 V HN 0.412 nan 8.190 nan 0.000 0.447 183 R N 0.239 120.672 120.500 -0.111 0.000 2.103 183 R HA -0.191 4.148 4.340 -0.001 0.000 0.242 183 R C 1.945 178.222 176.300 -0.037 0.000 1.142 183 R CA 1.832 57.893 56.100 -0.065 0.000 0.960 183 R CB -0.574 29.698 30.300 -0.046 0.000 0.858 183 R HN 0.549 nan 8.270 nan 0.000 0.439 184 D N 0.053 120.434 120.400 -0.032 0.000 2.310 184 D HA -0.006 4.634 4.640 -0.001 0.000 0.212 184 D C 0.425 176.713 176.300 -0.019 0.000 0.965 184 D CA 0.809 54.797 54.000 -0.020 0.000 0.879 184 D CB 0.028 40.820 40.800 -0.014 0.000 0.921 184 D HN 0.225 nan 8.370 nan 0.000 0.510 188 L N 3.828 125.098 121.223 0.079 0.000 2.277 188 L HA 0.826 5.165 4.340 -0.001 0.000 0.254 188 L C 1.151 178.060 176.870 0.065 0.000 1.044 188 L CA -0.683 54.204 54.840 0.078 0.000 0.842 188 L CB 1.946 44.028 42.059 0.039 0.000 1.422 188 L HN 0.772 nan 8.230 nan 0.000 0.422 189 G N 0.667 109.503 108.800 0.060 0.000 2.143 189 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.248 189 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.248 189 G C -0.289 174.649 174.900 0.064 0.000 0.991 189 G CA 0.252 45.382 45.100 0.049 0.000 0.689 189 G HN 0.696 nan 8.290 nan 0.000 0.522 190 V N -3.603 116.372 119.914 0.102 0.000 2.960 190 V HA 0.848 4.968 4.120 -0.001 0.000 0.315 190 V C 0.505 176.688 176.094 0.149 0.000 1.087 190 V CA -1.534 60.838 62.300 0.120 0.000 0.982 190 V CB 1.791 33.698 31.823 0.141 0.000 1.039 190 V HN 0.438 nan 8.190 nan 0.000 0.437 191 R N 1.215 121.793 120.500 0.130 0.000 2.438 191 R HA 0.679 5.018 4.340 -0.001 0.000 0.287 191 R C -0.555 175.838 176.300 0.156 0.000 1.077 191 R CA 0.051 56.220 56.100 0.115 0.000 1.034 191 R CB 1.260 31.606 30.300 0.077 0.000 0.993 191 R HN 1.092 nan 8.270 nan 0.000 0.459 192 V N 0.163 120.130 119.914 0.089 0.000 3.130 192 V HA 0.630 4.750 4.120 -0.001 0.000 0.310 192 V C -1.279 174.783 176.094 -0.055 0.000 1.158 192 V CA -1.083 61.230 62.300 0.022 0.000 1.029 192 V CB 2.037 33.838 31.823 -0.038 0.000 1.057 192 V HN 0.788 nan 8.190 nan 0.000 0.436 193 K N 2.100 122.433 120.400 -0.113 0.000 2.397 193 K HA 0.631 4.950 4.320 -0.001 0.000 0.253 193 K C -1.494 174.951 176.600 -0.258 0.000 0.932 193 K CA -0.851 55.331 56.287 -0.174 0.000 0.795 193 K CB 1.825 34.264 32.500 -0.101 0.000 1.159 193 K HN 0.732 nan 8.250 nan 0.000 0.424 194 I N 6.386 126.674 120.570 -0.471 0.000 2.301 194 I HA 0.197 4.366 4.170 -0.001 0.000 0.292 194 I C 0.315 176.259 176.117 -0.288 0.000 1.046 194 I CA -0.475 60.550 61.300 -0.457 0.000 1.282 194 I CB 0.439 37.907 38.000 -0.886 0.000 1.409 194 I HN 0.579 nan 8.210 nan 0.000 0.484 195 L N 5.318 126.455 121.223 -0.143 0.000 2.456 195 L HA 0.771 5.110 4.340 -0.001 0.000 0.257 195 L C 1.026 177.874 176.870 -0.036 0.000 1.162 195 L CA -0.154 54.642 54.840 -0.075 0.000 0.808 195 L CB 0.720 42.752 42.059 -0.044 0.000 1.136 195 L HN 0.838 nan 8.230 nan 0.000 0.466 196 G N 0.900 109.693 108.800 -0.012 0.000 2.526 196 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.250 196 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.250 196 G C -1.139 173.776 174.900 0.026 0.000 1.289 196 G CA -0.845 44.261 45.100 0.011 0.000 0.947 196 G HN 0.573 nan 8.290 nan 0.000 0.517 197 D N 1.020 121.442 120.400 0.037 0.000 2.493 197 D HA 0.476 5.115 4.640 -0.001 0.000 0.240 197 D C 1.365 177.711 176.300 0.076 0.000 1.142 197 D CA 2.187 56.215 54.000 0.047 0.000 0.872 197 D CB 0.467 41.292 40.800 0.041 0.000 1.173 197 D HN 1.995 nan 8.370 nan 0.000 0.467 198 G N 2.329 111.179 108.800 0.083 0.000 2.198 198 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 198 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 198 G C 0.417 175.447 174.900 0.216 0.000 1.025 198 G CA 0.493 45.669 45.100 0.127 0.000 0.769 198 G HN 0.780 nan 8.290 nan 0.000 0.507 199 S N -0.553 115.224 115.700 0.129 0.000 2.559 199 S HA 0.599 5.068 4.470 -0.001 0.000 0.282 199 S C 0.085 174.797 174.600 0.187 0.000 1.336 199 S CA 0.677 58.916 58.200 0.065 0.000 1.037 199 S CB 0.856 64.055 63.200 -0.002 0.000 0.853 199 S HN 1.846 nan 8.310 nan 0.000 0.523 200 F N -2.059 117.896 119.950 0.008 0.000 2.741 200 F HA 0.773 5.300 4.527 -0.001 0.000 0.311 200 F C -1.085 174.716 175.800 0.003 0.000 1.149 200 F CA -1.192 56.810 58.000 0.004 0.000 0.930 200 F CB 0.973 39.973 39.000 -0.000 0.000 1.312 200 F HN 0.595 nan 8.300 nan 0.000 0.450 201 E N 0.323 120.642 120.200 0.198 0.000 2.299 201 E HA 0.804 5.153 4.350 -0.001 0.000 0.265 201 E C -0.530 176.186 176.600 0.194 0.000 0.911 201 E CA -1.346 55.108 56.400 0.091 0.000 0.789 201 E CB 2.577 32.309 29.700 0.053 0.000 1.246 201 E HN 1.130 nan 8.360 nan 0.000 0.427 202 G N 0.515 109.389 108.800 0.123 0.000 2.320 202 G HA2 0.271 4.230 3.960 -0.001 0.000 0.296 202 G HA3 0.271 4.230 3.960 -0.001 0.000 0.296 202 G C -1.627 173.324 174.900 0.084 0.000 1.306 202 G CA -0.868 44.304 45.100 0.121 0.000 0.836 202 G HN 0.273 nan 8.290 nan 0.000 0.517 203 I N 1.535 122.147 120.570 0.070 0.000 2.342 203 I HA 0.502 4.671 4.170 -0.001 0.000 0.291 203 I C 1.043 177.189 176.117 0.049 0.000 1.010 203 I CA -0.672 60.664 61.300 0.060 0.000 1.308 203 I CB 0.961 38.989 38.000 0.047 0.000 1.400 203 I HN 0.710 nan 8.210 nan 0.000 0.488 204 A N 6.863 129.715 122.820 0.054 0.000 2.457 204 A HA 0.222 4.541 4.320 -0.001 0.000 0.298 204 A C 1.123 178.716 177.584 0.015 0.000 1.288 204 A CA -0.275 51.773 52.037 0.018 0.000 0.956 204 A CB -0.070 18.959 19.000 0.047 0.000 1.135 204 A HN 0.721 nan 8.150 nan 0.000 0.535 205 E N 1.130 121.324 120.200 -0.009 0.000 2.086 205 E HA 0.038 4.388 4.350 -0.001 0.000 0.190 205 E C 0.117 176.708 176.600 -0.016 0.000 0.975 205 E CA 1.117 57.513 56.400 -0.006 0.000 0.813 205 E CB 0.199 29.894 29.700 -0.008 0.000 0.768 205 E HN 0.881 nan 8.360 nan 0.000 0.457 206 D N -1.565 118.809 120.400 -0.043 0.000 2.893 206 D HA 0.179 4.818 4.640 -0.001 0.000 0.346 206 D C -1.558 174.695 176.300 -0.079 0.000 1.402 206 D CA -0.565 53.409 54.000 -0.043 0.000 0.815 206 D CB 0.435 41.223 40.800 -0.020 0.000 1.403 206 D HN -0.038 nan 8.370 nan 0.000 0.484 207 I N -0.770 119.771 120.570 -0.049 0.000 2.569 207 I HA 0.697 4.866 4.170 -0.001 0.000 0.296 207 I C -0.408 175.735 176.117 0.042 0.000 1.028 207 I CA -0.879 60.408 61.300 -0.022 0.000 1.082 207 I CB 1.789 39.802 38.000 0.022 0.000 1.264 207 I HN 0.337 nan 8.210 nan 0.000 0.429 208 D N 3.102 123.560 120.400 0.097 0.000 2.469 208 D HA 0.071 4.710 4.640 -0.001 0.000 0.278 208 D C 0.656 177.074 176.300 0.197 0.000 1.231 208 D CA -0.265 53.817 54.000 0.136 0.000 1.075 208 D CB 0.262 41.152 40.800 0.150 0.000 1.121 208 D HN 0.710 nan 8.370 nan 0.000 0.571 209 D N -1.130 119.406 120.400 0.225 0.000 2.378 209 D HA -0.142 4.498 4.640 -0.001 0.000 0.222 209 D C 0.986 177.375 176.300 0.149 0.000 0.980 209 D CA 0.461 54.564 54.000 0.171 0.000 0.907 209 D CB -0.406 40.467 40.800 0.120 0.000 0.899 209 D HN 0.267 nan 8.370 nan 0.000 0.527 210 F N 0.151 120.194 119.950 0.153 0.000 2.695 210 F HA 0.356 4.883 4.527 -0.001 0.000 0.303 210 F C 2.004 177.973 175.800 0.282 0.000 1.091 210 F CA 0.202 58.313 58.000 0.185 0.000 1.300 210 F CB 0.688 39.777 39.000 0.147 0.000 1.071 210 F HN 0.156 nan 8.300 nan 0.000 0.578 211 G N 1.004 110.092 108.800 0.481 0.000 2.143 211 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.249 211 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.249 211 G C 0.471 175.770 174.900 0.665 0.000 0.981 211 G CA -0.406 45.084 45.100 0.650 0.000 0.665 211 G HN 0.316 nan 8.290 nan 0.000 0.528 212 R N -0.662 120.098 120.500 0.434 0.000 2.490 212 R HA 0.510 4.849 4.340 -0.001 0.000 0.280 212 R C 0.242 176.507 176.300 -0.058 0.000 1.077 212 R CA -0.738 55.530 56.100 0.279 0.000 1.065 212 R CB 0.893 31.299 30.300 0.176 0.000 1.003 212 R HN 0.189 nan 8.270 nan 0.000 0.470 213 L N 4.209 125.098 121.223 -0.556 0.000 2.319 213 L HA 0.208 4.548 4.340 -0.001 0.000 0.280 213 L C -0.615 176.037 176.870 -0.364 0.000 1.099 213 L CA 0.089 54.434 54.840 -0.825 0.000 0.828 213 L CB 0.646 41.720 42.059 -1.642 0.000 1.150 213 L HN 0.429 nan 8.230 nan 0.000 0.442 214 I N 6.817 127.255 120.570 -0.219 0.000 2.312 214 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 214 I C -0.068 176.005 176.117 -0.075 0.000 1.031 214 I CA -0.297 60.940 61.300 -0.105 0.000 1.293 214 I CB 0.758 38.722 38.000 -0.060 0.000 1.403 214 I HN 0.386 nan 8.210 nan 0.000 0.484 215 I N 6.498 127.054 120.570 -0.023 0.000 2.433 215 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 215 I C 0.368 176.505 176.117 0.033 0.000 1.001 215 I CA -0.696 60.628 61.300 0.041 0.000 1.119 215 I CB 1.819 39.933 38.000 0.190 0.000 1.289 215 I HN 0.522 nan 8.210 nan 0.000 0.438 216 R N 5.930 126.450 120.500 0.034 0.000 2.215 216 R HA 0.509 4.849 4.340 -0.001 0.000 0.336 216 R C -1.096 175.227 176.300 0.039 0.000 0.996 216 R CA -0.683 55.428 56.100 0.018 0.000 0.847 216 R CB 0.770 31.077 30.300 0.012 0.000 1.127 216 R HN 0.381 nan 8.270 nan 0.000 0.465 217 L N 3.072 124.308 121.223 0.022 0.000 2.472 217 L HA 0.064 4.403 4.340 -0.001 0.000 0.260 217 L C 1.348 178.233 176.870 0.026 0.000 1.209 217 L CA 0.367 55.232 54.840 0.041 0.000 0.817 217 L CB 0.754 42.813 42.059 -0.001 0.000 1.106 217 L HN 0.634 nan 8.230 nan 0.000 0.479 218 D N -0.509 119.911 120.400 0.035 0.000 2.218 218 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 218 D C 1.911 178.218 176.300 0.011 0.000 0.976 218 D CA 1.535 55.549 54.000 0.024 0.000 0.853 218 D CB 0.037 40.854 40.800 0.027 0.000 0.939 218 D HN 0.684 nan 8.370 nan 0.000 0.481 219 S N -0.928 114.774 115.700 0.004 0.000 2.515 219 S HA 0.152 4.621 4.470 -0.001 0.000 0.231 219 S C 1.822 176.415 174.600 -0.012 0.000 0.987 219 S CA 0.977 59.173 58.200 -0.006 0.000 0.936 219 S CB 0.307 63.499 63.200 -0.015 0.000 0.766 219 S HN 0.338 nan 8.310 nan 0.000 0.528 220 G N 0.846 109.639 108.800 -0.012 0.000 2.213 220 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.226 220 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.226 220 G C -0.126 174.757 174.900 -0.028 0.000 0.992 220 G CA 0.092 45.183 45.100 -0.015 0.000 0.632 220 G HN 0.730 nan 8.290 nan 0.000 0.511 221 E N 0.629 120.803 120.200 -0.043 0.000 2.413 221 E HA 0.385 4.734 4.350 -0.001 0.000 0.263 221 E C -0.199 176.355 176.600 -0.077 0.000 1.015 221 E CA -0.101 56.257 56.400 -0.069 0.000 0.916 221 E CB 0.698 30.338 29.700 -0.099 0.000 0.947 221 E HN 0.180 nan 8.360 nan 0.000 0.440 222 V N 5.436 125.301 119.914 -0.081 0.000 2.384 222 V HA 0.310 4.429 4.120 -0.001 0.000 0.287 222 V C -0.149 175.878 176.094 -0.111 0.000 1.020 222 V CA -0.560 61.694 62.300 -0.076 0.000 0.850 222 V CB 1.495 33.289 31.823 -0.049 0.000 0.987 222 V HN 0.638 nan 8.190 nan 0.000 0.436 223 K N 3.788 124.109 120.400 -0.132 0.000 2.259 223 K HA 0.649 4.969 4.320 -0.001 0.000 0.249 223 K C -0.911 175.651 176.600 -0.063 0.000 0.942 223 K CA -0.945 55.246 56.287 -0.161 0.000 0.816 223 K CB 2.476 34.740 32.500 -0.393 0.000 1.155 223 K HN 0.512 nan 8.250 nan 0.000 0.428 224 K N 1.822 122.196 120.400 -0.044 0.000 2.394 224 K HA 0.292 4.612 4.320 -0.001 0.000 0.260 224 K C -0.838 175.777 176.600 0.024 0.000 0.967 224 K CA -0.713 55.559 56.287 -0.024 0.000 0.855 224 K CB 1.756 34.239 32.500 -0.030 0.000 1.101 224 K HN 0.195 nan 8.250 nan 0.000 0.433 225 V N 5.043 124.955 119.914 -0.003 0.000 2.432 225 V HA 0.159 4.279 4.120 -0.001 0.000 0.271 225 V C 0.247 176.468 176.094 0.212 0.000 1.046 225 V CA -0.944 61.400 62.300 0.074 0.000 0.945 225 V CB -0.103 31.682 31.823 -0.064 0.000 0.992 225 V HN 0.571 nan 8.190 nan 0.000 0.471 226 I N 2.669 123.419 120.570 0.299 0.000 2.581 226 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 226 I C -0.149 176.309 176.117 0.569 0.000 1.047 226 I CA -0.688 60.840 61.300 0.379 0.000 1.374 226 I CB -0.013 38.119 38.000 0.220 0.000 1.423 226 I HN 0.651 nan 8.210 nan 0.000 0.549 227 Y N 4.943 125.464 120.300 0.368 0.000 2.442 227 Y HA 0.511 5.060 4.550 -0.001 0.000 0.330 227 Y C 0.759 176.661 175.900 0.004 0.000 1.129 227 Y CA 0.332 58.481 58.100 0.082 0.000 1.365 227 Y CB 0.345 38.759 38.460 -0.076 0.000 1.233 227 Y HN 0.997 nan 8.280 nan 0.000 0.529 228 G N 4.280 113.183 108.800 0.173 0.000 2.563 228 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.068 228 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.068 228 G C -0.365 174.537 174.900 0.002 0.000 1.001 228 G CA 0.111 45.142 45.100 -0.114 0.000 1.188 228 G HN 0.476 nan 8.290 nan 0.000 0.512 229 D N 0.519 120.927 120.400 0.014 0.000 2.264 229 D HA 0.128 4.767 4.640 -0.001 0.000 0.208 229 D C 1.619 177.955 176.300 0.058 0.000 0.966 229 D CA 0.383 54.397 54.000 0.023 0.000 0.864 229 D CB -0.095 40.714 40.800 0.016 0.000 0.933 229 D HN 0.259 nan 8.370 nan 0.000 0.499 230 V N 0.816 120.795 119.914 0.108 0.000 2.877 230 V HA -0.146 3.973 4.120 -0.001 0.000 0.294 230 V C 0.550 176.701 176.094 0.094 0.000 1.280 230 V CA 0.651 63.035 62.300 0.139 0.000 1.372 230 V CB 0.504 32.500 31.823 0.288 0.000 0.867 230 V HN 0.043 nan 8.190 nan 0.000 0.513 231 S N 5.162 120.900 115.700 0.063 0.000 2.519 231 S HA 0.712 5.181 4.470 -0.001 0.000 0.309 231 S C -0.652 173.948 174.600 -0.001 0.000 1.100 231 S CA -0.513 57.702 58.200 0.025 0.000 1.059 231 S CB 1.452 64.656 63.200 0.006 0.000 1.008 231 S HN 0.500 nan 8.310 nan 0.000 0.478 232 L N 3.090 124.303 121.223 -0.018 0.000 2.346 232 L HA 0.652 4.991 4.340 -0.001 0.000 0.274 232 L C -0.120 176.648 176.870 -0.170 0.000 1.007 232 L CA -0.312 54.474 54.840 -0.090 0.000 0.818 232 L CB 1.514 43.538 42.059 -0.058 0.000 1.284 232 L HN 0.601 nan 8.230 nan 0.000 0.424 233 R N 2.769 123.151 120.500 -0.198 0.000 2.575 233 R HA 0.479 4.818 4.340 -0.001 0.000 0.293 233 R C -1.577 174.625 176.300 -0.164 0.000 0.983 233 R CA -0.619 55.383 56.100 -0.163 0.000 0.887 233 R CB 1.059 31.320 30.300 -0.064 0.000 1.184 233 R HN 0.339 nan 8.270 nan 0.000 0.445 234 F N 4.166 124.137 119.950 0.035 0.000 2.412 234 F HA 0.332 4.859 4.527 -0.001 0.000 0.348 234 F C 0.505 176.291 175.800 -0.023 0.000 1.102 234 F CA -0.108 57.904 58.000 0.019 0.000 1.196 234 F CB 0.772 39.786 39.000 0.022 0.000 1.144 234 F HN 0.246 nan 8.300 nan 0.000 0.541 235 L N 0.000 121.334 121.223 0.185 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.887 54.840 0.079 0.000 0.813 235 L CB 0.000 42.092 42.059 0.055 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502