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 3e9d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTFALTIVR HGETQYNRDK LLQGQGIDTP LSDTGHQQAA AAGRYLKDLH DATA SEQUENCE FTNVFVSNLQ RAIQTAEIIL GNNLHSSATE MILDPLLRER GFGVAEGRPK DATA SEQUENCE EHLKNMANAA GQSCRDYTPP GGETLEQVKT RFKMFLKSLF QRMFEEHGXX DATA SEQUENCE XXXXXXXXXQ PVIAGLADDG AQNVPVHALM VSHGAFIRIS VRHLVEDLQC DATA SEQUENCE CLPAGLKMNQ VFSPCPNTGI SRFIFTIHRE ESVLRATRIQ GVFINRKDHL DATA SEQUENCE E 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.439 32.600 -0.268 0.000 1.302 2 L N 2.966 124.234 121.223 0.075 0.000 2.464 2 L HA 0.762 5.104 4.340 0.004 0.000 0.266 2 L C -1.375 175.566 176.870 0.118 0.000 0.965 2 L CA 0.303 55.197 54.840 0.090 0.000 0.833 2 L CB 2.510 44.667 42.059 0.165 0.000 1.296 2 L HN 0.725 nan 8.230 nan 0.000 0.405 3 T N 5.672 120.284 114.554 0.097 0.000 2.779 3 T HA 0.728 5.080 4.350 0.004 0.000 0.280 3 T C -0.924 173.884 174.700 0.180 0.000 0.987 3 T CA -0.045 62.105 62.100 0.083 0.000 0.966 3 T CB 0.504 69.382 68.868 0.017 0.000 0.933 3 T HN 0.449 nan 8.240 nan 0.000 0.442 4 F N 0.654 120.636 119.950 0.053 0.000 2.613 4 F HA 0.876 5.406 4.527 0.004 0.000 0.310 4 F C -0.640 175.216 175.800 0.093 0.000 1.085 4 F CA -1.743 56.281 58.000 0.039 0.000 0.945 4 F CB 0.852 39.875 39.000 0.039 0.000 1.298 4 F HN 0.601 nan 8.300 nan 0.000 0.455 5 A N 2.848 125.712 122.820 0.074 0.000 2.310 5 A HA 0.720 5.042 4.320 0.004 0.000 0.299 5 A C -1.542 176.156 177.584 0.190 0.000 1.147 5 A CA -0.617 51.343 52.037 -0.128 0.000 0.818 5 A CB 1.169 19.748 19.000 -0.701 0.000 1.096 5 A HN 0.988 nan 8.150 nan 0.000 0.495 6 L N 2.054 123.457 121.223 0.300 0.000 2.343 6 L HA 0.552 4.894 4.340 0.004 0.000 0.278 6 L C -0.280 176.853 176.870 0.439 0.000 0.996 6 L CA 0.306 55.462 54.840 0.527 0.000 0.831 6 L CB 1.824 44.305 42.059 0.703 0.000 1.232 6 L HN 0.611 nan 8.230 nan 0.000 0.413 7 T N 6.511 121.370 114.554 0.509 0.000 2.767 7 T HA 0.629 4.981 4.350 0.004 0.000 0.284 7 T C -0.152 174.723 174.700 0.291 0.000 0.973 7 T CA -0.010 62.336 62.100 0.411 0.000 0.996 7 T CB 0.575 69.780 68.868 0.562 0.000 0.927 7 T HN 0.413 nan 8.240 nan 0.000 0.456 8 I N 3.290 124.010 120.570 0.251 0.000 2.436 8 I HA 0.535 4.707 4.170 0.004 0.000 0.289 8 I C -0.732 175.479 176.117 0.156 0.000 1.010 8 I CA -0.989 60.436 61.300 0.210 0.000 1.098 8 I CB 1.938 40.084 38.000 0.243 0.000 1.266 8 I HN 0.246 nan 8.210 nan 0.000 0.434 9 V N 6.069 126.040 119.914 0.096 0.000 2.577 9 V HA 0.428 4.550 4.120 0.004 0.000 0.303 9 V C 0.039 176.143 176.094 0.017 0.000 1.042 9 V CA -0.784 61.554 62.300 0.063 0.000 0.872 9 V CB 2.011 33.849 31.823 0.025 0.000 0.998 9 V HN 0.701 nan 8.190 nan 0.000 0.423 10 R N 2.501 123.004 120.500 0.004 0.000 2.543 10 R HA 0.284 4.626 4.340 0.004 0.000 0.277 10 R C 0.291 176.508 176.300 -0.139 0.000 1.074 10 R CA -0.479 55.573 56.100 -0.080 0.000 1.076 10 R CB 0.532 30.773 30.300 -0.099 0.000 0.993 10 R HN 1.004 nan 8.270 nan 0.000 0.459 11 H N 0.999 120.003 119.070 -0.110 0.000 2.913 11 H HA 0.196 4.754 4.556 0.004 0.000 0.365 11 H C 0.396 175.707 175.328 -0.029 0.000 1.155 11 H CA 0.026 56.014 56.048 -0.101 0.000 1.417 11 H CB 0.327 29.995 29.762 -0.156 0.000 1.386 11 H HN 0.711 nan 8.280 nan 0.000 0.614 12 G N 0.638 109.486 108.800 0.081 0.000 2.636 12 G HA2 0.057 4.019 3.960 0.004 0.000 0.246 12 G HA3 0.057 4.019 3.960 0.004 0.000 0.246 12 G C -0.454 174.541 174.900 0.158 0.000 1.216 12 G CA -0.596 44.540 45.100 0.059 0.000 0.854 12 G HN 0.915 nan 8.290 nan 0.000 0.572 13 E N -0.442 119.811 120.200 0.088 0.000 2.502 13 E HA 0.101 4.453 4.350 0.004 0.000 0.261 13 E C 0.681 177.377 176.600 0.161 0.000 0.974 13 E CA 0.311 56.785 56.400 0.123 0.000 0.936 13 E CB 0.323 30.071 29.700 0.080 0.000 0.926 13 E HN 0.519 nan 8.360 nan 0.000 0.459 14 T N 1.167 115.839 114.554 0.197 0.000 2.937 14 T HA 0.111 4.463 4.350 0.004 0.000 0.283 14 T C 0.874 175.672 174.700 0.164 0.000 1.012 14 T CA -0.780 61.411 62.100 0.152 0.000 0.997 14 T CB 1.493 70.433 68.868 0.120 0.000 1.136 14 T HN 0.454 nan 8.240 nan 0.000 0.551 15 Q N -0.597 119.305 119.800 0.171 0.000 2.170 15 Q HA -0.057 4.285 4.340 0.004 0.000 0.203 15 Q C 1.505 177.646 176.000 0.236 0.000 0.976 15 Q CA 1.712 57.623 55.803 0.180 0.000 0.858 15 Q CB -0.849 27.993 28.738 0.173 0.000 0.907 15 Q HN 0.804 nan 8.270 nan 0.000 0.433 16 Y N 0.319 120.647 120.300 0.047 0.000 2.181 16 Y HA -0.174 4.378 4.550 0.004 0.000 0.288 16 Y C 1.874 177.804 175.900 0.050 0.000 1.146 16 Y CA 1.519 59.645 58.100 0.043 0.000 1.164 16 Y CB -0.662 37.824 38.460 0.044 0.000 0.982 16 Y HN 0.339 nan 8.280 nan 0.000 0.515 17 N N -0.525 118.316 118.700 0.234 0.000 2.069 17 N HA -0.213 4.529 4.740 0.004 0.000 0.191 17 N C 2.087 177.654 175.510 0.094 0.000 1.031 17 N CA 1.074 54.219 53.050 0.158 0.000 0.852 17 N CB -0.234 38.353 38.487 0.168 0.000 1.018 17 N HN 0.211 nan 8.380 nan 0.000 0.423 18 R N 1.096 121.650 120.500 0.089 0.000 2.096 18 R HA -0.110 4.232 4.340 0.004 0.000 0.235 18 R C 0.345 176.661 176.300 0.026 0.000 1.127 18 R CA 1.426 57.558 56.100 0.054 0.000 0.968 18 R CB 0.021 30.355 30.300 0.057 0.000 0.861 18 R HN 0.219 nan 8.270 nan 0.000 0.440 19 D N 0.750 121.157 120.400 0.013 0.000 2.349 19 D HA -0.015 4.627 4.640 0.004 0.000 0.224 19 D C 0.034 176.307 176.300 -0.045 0.000 1.029 19 D CA 0.367 54.347 54.000 -0.033 0.000 0.879 19 D CB 0.270 41.019 40.800 -0.085 0.000 0.906 19 D HN 0.102 nan 8.370 nan 0.000 0.528 20 K N 0.065 120.456 120.400 -0.014 0.000 3.117 20 K HA -0.189 4.133 4.320 0.004 0.000 0.269 20 K C -0.310 176.266 176.600 -0.041 0.000 1.098 20 K CA 0.395 56.673 56.287 -0.014 0.000 0.785 20 K CB -2.215 30.275 32.500 -0.016 0.000 1.242 20 K HN 0.314 nan 8.250 nan 0.000 0.491 21 L N 0.669 121.856 121.223 -0.060 0.000 2.325 21 L HA 0.393 4.736 4.340 0.004 0.000 0.279 21 L C 1.180 178.064 176.870 0.024 0.000 1.054 21 L CA -0.966 53.820 54.840 -0.089 0.000 0.804 21 L CB 0.847 42.711 42.059 -0.324 0.000 1.200 21 L HN 0.036 nan 8.230 nan 0.000 0.436 22 L N 3.257 124.468 121.223 -0.020 0.000 2.534 22 L HA 0.061 4.404 4.340 0.004 0.000 0.271 22 L C 0.201 177.153 176.870 0.137 0.000 1.178 22 L CA 0.569 55.355 54.840 -0.091 0.000 0.907 22 L CB 0.361 42.232 42.059 -0.313 0.000 1.164 22 L HN 0.652 nan 8.230 nan 0.000 0.482 23 Q N 2.678 122.595 119.800 0.194 0.000 2.339 23 Q HA 0.458 4.800 4.340 0.004 0.000 0.268 23 Q C -0.129 176.054 176.000 0.305 0.000 1.027 23 Q CA -0.298 55.647 55.803 0.238 0.000 0.759 23 Q CB 1.800 30.642 28.738 0.172 0.000 1.244 23 Q HN 0.781 nan 8.270 nan 0.000 0.464 24 G N 1.801 110.767 108.800 0.275 0.000 3.306 24 G HA2 0.043 4.005 3.960 0.004 0.000 0.202 24 G HA3 0.043 4.005 3.960 0.004 0.000 0.202 24 G C 0.287 175.138 174.900 -0.081 0.000 1.673 24 G CA 0.043 45.231 45.100 0.146 0.000 0.776 24 G HN 0.619 nan 8.290 nan 0.000 0.740 25 Q N -0.234 119.506 119.800 -0.100 0.000 2.396 25 Q HA 0.189 4.531 4.340 0.004 0.000 0.209 25 Q C 2.173 178.121 176.000 -0.086 0.000 0.906 25 Q CA 0.570 56.294 55.803 -0.132 0.000 0.927 25 Q CB 0.893 29.549 28.738 -0.137 0.000 1.069 25 Q HN 0.489 nan 8.270 nan 0.000 0.523 26 G N 0.484 109.257 108.800 -0.044 0.000 2.545 26 G HA2 0.068 4.030 3.960 0.004 0.000 0.212 26 G HA3 0.068 4.030 3.960 0.004 0.000 0.212 26 G C 0.671 175.542 174.900 -0.048 0.000 1.144 26 G CA -0.097 44.985 45.100 -0.031 0.000 0.813 26 G HN 0.076 nan 8.290 nan 0.000 0.531 27 I N 2.270 122.799 120.570 -0.069 0.000 2.291 27 I HA 0.221 4.393 4.170 0.004 0.000 0.290 27 I C -0.935 175.066 176.117 -0.193 0.000 1.050 27 I CA -0.896 60.317 61.300 -0.145 0.000 1.245 27 I CB 1.070 38.921 38.000 -0.249 0.000 1.405 27 I HN -0.085 nan 8.210 nan 0.000 0.478 28 D N 5.506 125.814 120.400 -0.152 0.000 2.943 28 D HA 0.096 4.738 4.640 0.004 0.000 0.249 28 D C 0.468 176.682 176.300 -0.144 0.000 1.231 28 D CA -0.092 53.826 54.000 -0.136 0.000 0.979 28 D CB 0.382 41.127 40.800 -0.091 0.000 1.053 28 D HN 0.552 nan 8.370 nan 0.000 0.504 29 T N -0.698 113.731 114.554 -0.209 0.000 2.882 29 T HA 0.539 4.891 4.350 0.004 0.000 0.287 29 T C -2.254 172.378 174.700 -0.113 0.000 1.014 29 T CA -1.474 60.522 62.100 -0.175 0.000 1.049 29 T CB 1.706 70.416 68.868 -0.262 0.000 1.001 29 T HN 0.050 nan 8.240 nan 0.000 0.525 30 P HA 0.362 nan 4.420 nan 0.000 0.281 30 P C -0.111 177.184 177.300 -0.010 0.000 1.281 30 P CA -0.930 62.153 63.100 -0.028 0.000 0.811 30 P CB 0.724 32.436 31.700 0.020 0.000 1.154 31 L N 0.477 121.684 121.223 -0.026 0.000 2.485 31 L HA 0.054 4.396 4.340 0.004 0.000 0.275 31 L C 1.571 178.503 176.870 0.103 0.000 1.207 31 L CA 0.147 54.976 54.840 -0.017 0.000 0.855 31 L CB -0.089 41.818 42.059 -0.252 0.000 1.114 31 L HN 0.524 nan 8.230 nan 0.000 0.485 32 S N 0.291 116.066 115.700 0.124 0.000 2.661 32 S HA 0.037 4.509 4.470 0.004 0.000 0.265 32 S C 0.688 175.426 174.600 0.229 0.000 1.225 32 S CA -0.373 57.920 58.200 0.154 0.000 0.986 32 S CB 1.253 64.524 63.200 0.117 0.000 1.008 32 S HN 0.728 nan 8.310 nan 0.000 0.565 33 D N 0.634 121.135 120.400 0.167 0.000 2.133 33 D HA -0.124 4.518 4.640 0.004 0.000 0.195 33 D C 1.793 178.182 176.300 0.149 0.000 0.997 33 D CA 2.201 56.287 54.000 0.144 0.000 0.840 33 D CB -0.615 40.223 40.800 0.063 0.000 0.947 33 D HN 0.656 nan 8.370 nan 0.000 0.452 34 T N -1.083 113.537 114.554 0.110 0.000 2.720 34 T HA -0.114 4.238 4.350 0.004 0.000 0.268 34 T C 1.886 176.644 174.700 0.098 0.000 1.037 34 T CA 1.486 63.639 62.100 0.089 0.000 1.144 34 T CB -0.880 68.028 68.868 0.067 0.000 0.864 34 T HN 0.346 nan 8.240 nan 0.000 0.444 35 G N 0.807 109.668 108.800 0.102 0.000 2.422 35 G HA2 -0.241 3.721 3.960 0.004 0.000 0.218 35 G HA3 -0.241 3.721 3.960 0.004 0.000 0.218 35 G C 1.363 176.282 174.900 0.033 0.000 1.146 35 G CA 0.521 45.659 45.100 0.063 0.000 0.769 35 G HN 0.534 nan 8.290 nan 0.000 0.547 36 H N 0.473 119.576 119.070 0.055 0.000 2.352 36 H HA -0.077 4.481 4.556 0.004 0.000 0.299 36 H C 2.804 178.161 175.328 0.049 0.000 1.097 36 H CA 1.760 57.836 56.048 0.047 0.000 1.311 36 H CB 0.045 29.829 29.762 0.038 0.000 1.377 36 H HN 0.480 nan 8.280 nan 0.000 0.504 37 Q N 0.427 120.330 119.800 0.170 0.000 2.079 37 Q HA -0.143 4.199 4.340 0.004 0.000 0.200 37 Q C 2.369 178.430 176.000 0.102 0.000 0.974 37 Q CA 1.061 56.933 55.803 0.114 0.000 0.840 37 Q CB -0.005 28.786 28.738 0.088 0.000 0.898 37 Q HN 0.583 nan 8.270 nan 0.000 0.430 38 Q N 0.230 120.086 119.800 0.094 0.000 2.079 38 Q HA -0.117 4.225 4.340 0.004 0.000 0.200 38 Q C 2.156 178.226 176.000 0.118 0.000 0.974 38 Q CA 1.252 57.120 55.803 0.109 0.000 0.840 38 Q CB -0.208 28.579 28.738 0.082 0.000 0.898 38 Q HN 0.362 nan 8.270 nan 0.000 0.430 39 A N 1.289 124.152 122.820 0.071 0.000 1.902 39 A HA -0.115 4.207 4.320 0.004 0.000 0.217 39 A C 2.326 179.944 177.584 0.057 0.000 1.181 39 A CA 1.581 53.644 52.037 0.043 0.000 0.623 39 A CB -0.798 18.201 19.000 -0.002 0.000 0.818 39 A HN 0.391 nan 8.150 nan 0.000 0.443 40 A N -0.200 122.668 122.820 0.080 0.000 1.933 40 A HA 0.174 4.496 4.320 0.004 0.000 0.218 40 A C 2.474 180.113 177.584 0.092 0.000 1.175 40 A CA 2.017 54.104 52.037 0.084 0.000 0.628 40 A CB -0.915 18.140 19.000 0.091 0.000 0.814 40 A HN 1.026 nan 8.150 nan 0.000 0.444 41 A N -0.207 122.684 122.820 0.118 0.000 1.898 41 A HA 0.212 4.534 4.320 0.004 0.000 0.216 41 A C 2.475 180.135 177.584 0.127 0.000 1.181 41 A CA 1.896 54.029 52.037 0.160 0.000 0.620 41 A CB -0.909 18.221 19.000 0.216 0.000 0.819 41 A HN 1.005 nan 8.150 nan 0.000 0.442 42 A N -0.434 122.391 122.820 0.009 0.000 1.930 42 A HA 0.165 4.487 4.320 0.004 0.000 0.217 42 A C 2.376 179.964 177.584 0.007 0.000 1.175 42 A CA 1.809 53.699 52.037 -0.244 0.000 0.627 42 A CB -1.302 17.531 19.000 -0.278 0.000 0.815 42 A HN 0.675 nan 8.150 nan 0.000 0.443 43 G N -0.337 108.493 108.800 0.050 0.000 2.421 43 G HA2 -0.233 3.729 3.960 0.004 0.000 0.216 43 G HA3 -0.233 3.729 3.960 0.004 0.000 0.216 43 G C 1.758 176.719 174.900 0.101 0.000 1.171 43 G CA 0.870 46.020 45.100 0.083 0.000 0.775 43 G HN 0.560 nan 8.290 nan 0.000 0.543 44 R N -1.042 119.519 120.500 0.101 0.000 2.091 44 R HA -0.120 4.223 4.340 0.004 0.000 0.238 44 R C 2.330 178.706 176.300 0.127 0.000 1.136 44 R CA 1.402 57.563 56.100 0.102 0.000 0.959 44 R CB -0.612 29.750 30.300 0.103 0.000 0.856 44 R HN 0.489 nan 8.270 nan 0.000 0.437 45 Y N 1.358 121.670 120.300 0.021 0.000 2.181 45 Y HA -0.131 4.421 4.550 0.004 0.000 0.288 45 Y C 1.656 177.580 175.900 0.040 0.000 1.146 45 Y CA 1.447 59.559 58.100 0.020 0.000 1.164 45 Y CB -0.032 38.411 38.460 -0.028 0.000 0.982 45 Y HN -0.052 nan 8.280 nan 0.000 0.515 46 L N 1.131 122.407 121.223 0.089 0.000 2.611 46 L HA 0.022 4.364 4.340 0.004 0.000 0.229 46 L C 2.118 179.019 176.870 0.051 0.000 1.137 46 L CA 0.330 55.218 54.840 0.081 0.000 0.901 46 L CB -0.361 41.894 42.059 0.326 0.000 1.098 46 L HN 0.200 nan 8.230 nan 0.000 0.456 47 K N -0.546 119.875 120.400 0.036 0.000 2.209 47 K HA -0.149 4.173 4.320 0.004 0.000 0.204 47 K C 0.557 177.195 176.600 0.063 0.000 1.048 47 K CA 1.404 57.721 56.287 0.051 0.000 0.940 47 K CB -0.015 32.504 32.500 0.033 0.000 0.729 47 K HN 0.240 nan 8.250 nan 0.000 0.451 48 D N 0.925 121.345 120.400 0.034 0.000 2.339 48 D HA 0.119 4.762 4.640 0.004 0.000 0.217 48 D C 0.119 176.399 176.300 -0.032 0.000 1.050 48 D CA 0.168 54.239 54.000 0.118 0.000 0.856 48 D CB 0.247 41.069 40.800 0.037 0.000 0.922 48 D HN 0.211 nan 8.370 nan 0.000 0.518 49 L N 0.738 121.855 121.223 -0.177 0.000 2.307 49 L HA 0.218 4.560 4.340 0.004 0.000 0.282 49 L C 0.597 177.148 176.870 -0.533 0.000 1.051 49 L CA -0.554 53.998 54.840 -0.479 0.000 0.804 49 L CB 1.681 43.258 42.059 -0.803 0.000 1.197 49 L HN 0.003 nan 8.230 nan 0.000 0.431 50 H N 3.728 122.447 119.070 -0.585 0.000 2.705 50 H HA 0.243 4.801 4.556 0.003 0.000 0.291 50 H C -1.185 173.887 175.328 -0.426 0.000 1.085 50 H CA -0.843 54.979 56.048 -0.377 0.000 1.357 50 H CB 0.495 30.118 29.762 -0.232 0.000 1.419 50 H HN 0.332 nan 8.280 nan 0.000 0.462 51 F N 3.923 123.789 119.950 -0.140 0.000 2.413 51 F HA 0.043 4.572 4.527 0.004 0.000 0.359 51 F C 1.893 177.489 175.800 -0.340 0.000 1.122 51 F CA -0.490 57.372 58.000 -0.230 0.000 1.160 51 F CB 1.516 40.445 39.000 -0.119 0.000 1.146 51 F HN 0.567 nan 8.300 nan 0.000 0.514 52 T N -1.056 113.361 114.554 -0.228 0.000 3.023 52 T HA 0.084 4.436 4.350 0.004 0.000 0.266 52 T C 0.352 175.053 174.700 0.002 0.000 1.093 52 T CA 0.534 62.520 62.100 -0.191 0.000 1.129 52 T CB -0.393 68.394 68.868 -0.136 0.000 0.899 52 T HN 0.453 nan 8.240 nan 0.000 0.491 53 N N -0.455 118.247 118.700 0.003 0.000 2.324 53 N HA 0.615 5.357 4.740 0.004 0.000 0.285 53 N C -2.057 173.244 175.510 -0.347 0.000 1.076 53 N CA -0.720 52.231 53.050 -0.164 0.000 0.864 53 N CB 2.887 41.366 38.487 -0.012 0.000 1.632 53 N HN -0.001 nan 8.380 nan 0.000 0.478 54 V N 2.084 121.592 119.914 -0.676 0.000 2.638 54 V HA 0.597 4.719 4.120 0.004 0.000 0.306 54 V C -1.408 174.227 176.094 -0.764 0.000 1.052 54 V CA -0.618 61.356 62.300 -0.542 0.000 0.885 54 V CB 0.977 32.642 31.823 -0.264 0.000 0.999 54 V HN 0.539 nan 8.190 nan 0.000 0.424 55 F N 3.652 123.634 119.950 0.054 0.000 2.547 55 F HA 0.808 5.337 4.527 0.002 0.000 0.316 55 F C -0.177 175.617 175.800 -0.010 0.000 1.121 55 F CA -0.930 57.116 58.000 0.076 0.000 0.911 55 F CB 2.125 41.267 39.000 0.237 0.000 1.179 55 F HN 0.325 nan 8.300 nan 0.000 0.443 56 V N 2.288 122.277 119.914 0.126 0.000 2.971 56 V HA 0.670 4.792 4.120 0.004 0.000 0.309 56 V C -0.414 175.670 176.094 -0.016 0.000 1.130 56 V CA -0.661 61.646 62.300 0.011 0.000 0.964 56 V CB 2.327 34.138 31.823 -0.019 0.000 1.029 56 V HN 0.910 nan 8.190 nan 0.000 0.427 57 S N 4.004 119.667 115.700 -0.060 0.000 2.576 57 S HA 0.101 4.573 4.470 0.004 0.000 0.272 57 S C 1.021 175.615 174.600 -0.010 0.000 1.352 57 S CA 0.453 58.627 58.200 -0.043 0.000 1.021 57 S CB 0.536 63.765 63.200 0.048 0.000 0.887 57 S HN 1.094 nan 8.310 nan 0.000 0.542 58 N N 1.891 120.578 118.700 -0.022 0.000 2.521 58 N HA 0.002 4.744 4.740 0.004 0.000 0.188 58 N C 0.056 175.553 175.510 -0.022 0.000 1.146 58 N CA 0.224 53.261 53.050 -0.021 0.000 0.893 58 N CB -0.774 37.694 38.487 -0.031 0.000 0.975 58 N HN 0.625 nan 8.380 nan 0.000 0.451 59 L N 0.796 122.020 121.223 0.002 0.000 2.326 59 L HA 0.169 4.511 4.340 0.004 0.000 0.278 59 L C 1.919 178.778 176.870 -0.018 0.000 1.092 59 L CA -0.455 54.378 54.840 -0.012 0.000 0.810 59 L CB 1.285 43.340 42.059 -0.006 0.000 1.153 59 L HN 0.081 nan 8.230 nan 0.000 0.439 60 Q N 3.467 123.239 119.800 -0.047 0.000 2.077 60 Q HA -0.240 4.103 4.340 0.004 0.000 0.206 60 Q C 2.146 178.104 176.000 -0.069 0.000 0.989 60 Q CA 2.437 58.209 55.803 -0.051 0.000 0.853 60 Q CB 0.042 28.748 28.738 -0.053 0.000 0.907 60 Q HN 0.693 nan 8.270 nan 0.000 0.418 61 R N -0.366 120.069 120.500 -0.109 0.000 2.105 61 R HA -0.128 4.215 4.340 0.004 0.000 0.239 61 R C 2.015 178.248 176.300 -0.111 0.000 1.135 61 R CA 1.410 57.415 56.100 -0.158 0.000 0.967 61 R CB -0.631 29.454 30.300 -0.358 0.000 0.861 61 R HN 0.251 nan 8.270 nan 0.000 0.442 62 A N 1.760 124.516 122.820 -0.108 0.000 1.874 62 A HA 0.044 4.366 4.320 0.004 0.000 0.214 62 A C 2.294 179.840 177.584 -0.063 0.000 1.189 62 A CA 0.894 52.871 52.037 -0.100 0.000 0.615 62 A CB -0.340 18.545 19.000 -0.191 0.000 0.830 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 I N -0.222 120.319 120.570 -0.048 0.000 2.163 63 I HA -0.365 3.807 4.170 0.004 0.000 0.243 63 I C 2.802 178.896 176.117 -0.039 0.000 1.085 63 I CA 1.755 63.033 61.300 -0.037 0.000 1.347 63 I CB -0.450 37.534 38.000 -0.027 0.000 1.044 63 I HN 0.439 nan 8.210 nan 0.000 0.408 64 Q N -0.094 119.677 119.800 -0.048 0.000 2.124 64 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 64 Q C 2.243 178.203 176.000 -0.067 0.000 0.977 64 Q CA 2.089 57.856 55.803 -0.059 0.000 0.850 64 Q CB -0.237 28.440 28.738 -0.102 0.000 0.901 64 Q HN 0.520 nan 8.270 nan 0.000 0.429 65 T N 0.855 115.372 114.554 -0.061 0.000 2.708 65 T HA -0.163 4.189 4.350 0.004 0.000 0.266 65 T C 1.926 176.604 174.700 -0.037 0.000 1.037 65 T CA 1.267 63.341 62.100 -0.043 0.000 1.146 65 T CB -0.315 68.544 68.868 -0.014 0.000 0.865 65 T HN 0.399 nan 8.240 nan 0.000 0.435 66 A N 1.613 124.406 122.820 -0.045 0.000 1.902 66 A HA -0.146 4.176 4.320 0.004 0.000 0.217 66 A C 2.202 179.766 177.584 -0.033 0.000 1.181 66 A CA 1.671 53.676 52.037 -0.053 0.000 0.623 66 A CB -0.562 18.402 19.000 -0.060 0.000 0.818 66 A HN 0.584 nan 8.150 nan 0.000 0.443 67 E N -0.408 119.779 120.200 -0.022 0.000 2.077 67 E HA -0.148 4.205 4.350 0.004 0.000 0.193 67 E C 1.852 178.459 176.600 0.012 0.000 0.989 67 E CA 1.243 57.641 56.400 -0.003 0.000 0.800 67 E CB -0.282 29.419 29.700 0.002 0.000 0.746 67 E HN 0.710 nan 8.360 nan 0.000 0.452 68 I N 0.831 121.408 120.570 0.010 0.000 2.252 68 I HA -0.253 3.919 4.170 0.004 0.000 0.245 68 I C 2.289 178.426 176.117 0.035 0.000 1.102 68 I CA 0.941 62.259 61.300 0.030 0.000 1.385 68 I CB -0.142 37.876 38.000 0.030 0.000 1.064 68 I HN 0.091 nan 8.210 nan 0.000 0.414 69 I N 0.420 121.002 120.570 0.021 0.000 2.179 69 I HA -0.312 3.861 4.170 0.004 0.000 0.242 69 I C 2.392 178.549 176.117 0.068 0.000 1.088 69 I CA 1.568 62.891 61.300 0.037 0.000 1.357 69 I CB -0.280 37.718 38.000 -0.002 0.000 1.051 69 I HN 0.197 nan 8.210 nan 0.000 0.409 70 L N 0.147 121.398 121.223 0.047 0.000 2.093 70 L HA -0.092 4.250 4.340 0.004 0.000 0.208 70 L C 2.663 179.570 176.870 0.062 0.000 1.085 70 L CA 1.327 56.210 54.840 0.071 0.000 0.755 70 L CB -1.086 41.000 42.059 0.044 0.000 0.904 70 L HN 0.317 nan 8.230 nan 0.000 0.435 71 G N -0.223 108.604 108.800 0.045 0.000 2.432 71 G HA2 -0.245 3.717 3.960 0.004 0.000 0.219 71 G HA3 -0.245 3.717 3.960 0.004 0.000 0.219 71 G C 1.359 176.282 174.900 0.039 0.000 1.135 71 G CA 0.542 45.665 45.100 0.038 0.000 0.767 71 G HN 0.345 nan 8.290 nan 0.000 0.550 72 N N 0.537 119.267 118.700 0.050 0.000 2.467 72 N HA -0.025 4.717 4.740 0.004 0.000 0.184 72 N C 0.371 175.909 175.510 0.047 0.000 1.106 72 N CA -0.047 53.032 53.050 0.048 0.000 0.892 72 N CB 0.054 38.577 38.487 0.060 0.000 0.969 72 N HN 0.277 nan 8.380 nan 0.000 0.454 73 N N 1.137 119.877 118.700 0.065 0.000 2.529 73 N HA 0.089 4.831 4.740 0.004 0.000 0.278 73 N C 0.734 176.242 175.510 -0.004 0.000 1.146 73 N CA -0.153 52.942 53.050 0.076 0.000 0.980 73 N CB 1.297 39.883 38.487 0.166 0.000 1.124 73 N HN 0.012 nan 8.380 nan 0.000 0.458 74 L N 2.576 123.743 121.223 -0.094 0.000 2.592 74 L HA 0.114 4.456 4.340 0.004 0.000 0.227 74 L C 0.974 177.534 176.870 -0.517 0.000 1.127 74 L CA 0.247 54.899 54.840 -0.313 0.000 0.884 74 L CB -0.116 41.684 42.059 -0.431 0.000 1.065 74 L HN 0.577 nan 8.230 nan 0.000 0.457 75 H N -2.350 116.703 119.070 -0.028 0.000 3.440 75 H HA 0.277 4.837 4.556 0.006 0.000 0.259 75 H C 0.950 176.261 175.328 -0.029 0.000 1.120 75 H CA 0.138 56.136 56.048 -0.084 0.000 1.191 75 H CB 1.046 30.738 29.762 -0.117 0.000 1.537 75 H HN 0.100 nan 8.280 nan 0.000 0.547 76 S N 1.003 116.814 115.700 0.185 0.000 2.651 76 S HA 0.015 4.487 4.470 0.004 0.000 0.246 76 S C 1.737 176.428 174.600 0.152 0.000 1.039 76 S CA 0.168 58.529 58.200 0.268 0.000 1.013 76 S CB 0.423 63.828 63.200 0.342 0.000 0.861 76 S HN 0.376 nan 8.310 nan 0.000 0.485 77 S N 1.955 117.704 115.700 0.082 0.000 2.399 77 S HA -0.053 4.419 4.470 0.004 0.000 0.231 77 S C 1.815 176.446 174.600 0.050 0.000 1.022 77 S CA 0.804 59.034 58.200 0.049 0.000 0.983 77 S CB -0.358 62.853 63.200 0.018 0.000 0.803 77 S HN 0.571 nan 8.310 nan 0.000 0.480 78 A N 1.078 123.936 122.820 0.064 0.000 2.208 78 A HA 0.294 4.616 4.320 0.004 0.000 0.209 78 A C 1.037 178.662 177.584 0.069 0.000 1.161 78 A CA 0.262 52.334 52.037 0.058 0.000 0.782 78 A CB -0.572 18.462 19.000 0.056 0.000 0.816 78 A HN 0.442 nan 8.150 nan 0.000 0.477 79 T N 2.154 116.762 114.554 0.091 0.000 2.814 79 T HA 0.353 4.706 4.350 0.004 0.000 0.297 79 T C 0.027 174.734 174.700 0.011 0.000 0.956 79 T CA -0.221 61.914 62.100 0.060 0.000 1.123 79 T CB 0.658 69.575 68.868 0.082 0.000 0.902 79 T HN 0.647 nan 8.240 nan 0.000 0.528 80 E N 3.717 123.905 120.200 -0.019 0.000 2.283 80 E HA 0.378 4.730 4.350 0.004 0.000 0.278 80 E C -0.174 176.378 176.600 -0.080 0.000 1.027 80 E CA -0.781 55.599 56.400 -0.034 0.000 0.843 80 E CB 0.869 30.555 29.700 -0.024 0.000 1.062 80 E HN 0.566 nan 8.360 nan 0.000 0.401 81 M N 4.662 124.224 119.600 -0.065 0.000 2.184 81 M HA 0.186 4.668 4.480 0.004 0.000 0.351 81 M C -1.210 175.052 176.300 -0.063 0.000 1.395 81 M CA -0.493 54.755 55.300 -0.087 0.000 1.117 81 M CB 0.414 32.983 32.600 -0.052 0.000 1.708 81 M HN 0.584 nan 8.290 nan 0.000 0.468 82 I N 6.408 126.930 120.570 -0.081 0.000 2.321 82 I HA 0.231 4.404 4.170 0.004 0.000 0.291 82 I C -0.570 175.607 176.117 0.100 0.000 0.998 82 I CA -0.744 60.579 61.300 0.037 0.000 1.227 82 I CB 0.931 39.015 38.000 0.141 0.000 1.368 82 I HN 0.625 nan 8.210 nan 0.000 0.466 83 L N 6.528 127.794 121.223 0.072 0.000 2.313 83 L HA 0.276 4.618 4.340 0.004 0.000 0.282 83 L C 0.206 177.126 176.870 0.083 0.000 1.092 83 L CA 0.400 55.276 54.840 0.059 0.000 0.831 83 L CB 0.030 42.104 42.059 0.025 0.000 1.159 83 L HN 0.406 nan 8.230 nan 0.000 0.442 84 D N 5.308 125.756 120.400 0.079 0.000 2.505 84 D HA 0.345 4.987 4.640 0.004 0.000 0.250 84 D C -1.976 174.312 176.300 -0.018 0.000 1.164 84 D CA -1.930 52.110 54.000 0.066 0.000 0.870 84 D CB 2.380 43.271 40.800 0.150 0.000 1.160 84 D HN 0.153 nan 8.370 nan 0.000 0.549 85 P HA -0.073 nan 4.420 nan 0.000 0.220 85 P C 1.642 178.884 177.300 -0.097 0.000 1.144 85 P CA 0.718 63.782 63.100 -0.060 0.000 0.800 85 P CB 0.336 32.013 31.700 -0.037 0.000 0.772 86 L N -1.676 119.508 121.223 -0.065 0.000 2.353 86 L HA -0.106 4.237 4.340 0.004 0.000 0.220 86 L C 1.907 178.621 176.870 -0.261 0.000 1.133 86 L CA 0.927 55.733 54.840 -0.057 0.000 0.798 86 L CB -0.599 41.503 42.059 0.073 0.000 0.922 86 L HN 0.021 nan 8.230 nan 0.000 0.445 87 L N -0.112 120.850 121.223 -0.435 0.000 2.591 87 L HA 0.056 4.398 4.340 0.004 0.000 0.228 87 L C 1.335 177.744 176.870 -0.767 0.000 1.133 87 L CA -0.244 54.070 54.840 -0.877 0.000 0.880 87 L CB -0.434 41.277 42.059 -0.579 0.000 1.033 87 L HN 0.315 nan 8.230 nan 0.000 0.450 88 R N 0.741 120.967 120.500 -0.456 0.000 2.734 88 R HA 0.066 4.408 4.340 0.004 0.000 0.266 88 R C 0.141 176.201 176.300 -0.399 0.000 1.044 88 R CA -0.576 55.320 56.100 -0.340 0.000 1.128 88 R CB 0.580 30.731 30.300 -0.249 0.000 1.010 88 R HN -0.131 nan 8.270 nan 0.000 0.461 89 E N 1.593 121.462 120.200 -0.553 0.000 2.422 89 E HA -0.064 4.288 4.350 0.004 0.000 0.260 89 E C -0.375 176.092 176.600 -0.222 0.000 1.108 89 E CA -0.163 56.048 56.400 -0.314 0.000 0.943 89 E CB 0.592 30.050 29.700 -0.404 0.000 0.961 89 E HN 0.519 nan 8.360 nan 0.000 0.443 90 R N 1.805 122.205 120.500 -0.167 0.000 2.523 90 R HA 0.077 4.419 4.340 0.004 0.000 0.281 90 R C -0.041 175.800 176.300 -0.767 0.000 0.969 90 R CA 0.731 56.603 56.100 -0.380 0.000 1.093 90 R CB -0.043 30.024 30.300 -0.390 0.000 0.917 90 R HN 0.582 nan 8.270 nan 0.000 0.408 91 G N 3.005 111.483 108.800 -0.538 0.000 2.380 91 G HA2 0.241 4.203 3.960 0.004 0.000 0.262 91 G HA3 0.241 4.203 3.960 0.004 0.000 0.262 91 G C -0.355 174.201 174.900 -0.573 0.000 1.243 91 G CA -0.625 44.197 45.100 -0.463 0.000 0.865 91 G HN 0.662 nan 8.290 nan 0.000 0.513 92 F N 1.556 121.511 119.950 0.008 0.000 2.682 92 F HA 0.303 4.832 4.527 0.003 0.000 0.308 92 F C 1.914 177.731 175.800 0.028 0.000 1.093 92 F CA 0.008 58.023 58.000 0.025 0.000 1.244 92 F CB 0.064 39.096 39.000 0.053 0.000 1.052 92 F HN 0.835 nan 8.300 nan 0.000 0.573 93 G N 1.423 110.295 108.800 0.120 0.000 2.611 93 G HA2 -0.398 3.564 3.960 0.004 0.000 0.301 93 G HA3 -0.398 3.564 3.960 0.004 0.000 0.301 93 G C 1.259 176.231 174.900 0.120 0.000 1.233 93 G CA 1.243 46.394 45.100 0.085 0.000 0.993 93 G HN 0.631 nan 8.290 nan 0.000 0.553 94 V N -1.566 118.415 119.914 0.112 0.000 3.078 94 V HA 0.353 4.475 4.120 0.004 0.000 0.265 94 V C 2.787 178.980 176.094 0.165 0.000 1.122 94 V CA 2.515 64.888 62.300 0.121 0.000 1.141 94 V CB -0.953 30.937 31.823 0.112 0.000 0.735 94 V HN 2.066 nan 8.190 nan 0.000 0.498 95 A N -0.139 122.802 122.820 0.201 0.000 2.169 95 A HA 0.122 4.444 4.320 0.004 0.000 0.212 95 A C 1.278 178.969 177.584 0.179 0.000 1.153 95 A CA 0.249 52.424 52.037 0.229 0.000 0.756 95 A CB -0.393 18.737 19.000 0.217 0.000 0.813 95 A HN 0.701 nan 8.150 nan 0.000 0.471 96 E N -0.589 119.732 120.200 0.202 0.000 2.414 96 E HA 0.323 4.675 4.350 0.004 0.000 0.263 96 E C 1.240 177.939 176.600 0.166 0.000 1.000 96 E CA 0.669 57.191 56.400 0.205 0.000 0.914 96 E CB 0.078 29.911 29.700 0.220 0.000 0.948 96 E HN 0.610 nan 8.360 nan 0.000 0.444 97 G N 3.963 112.883 108.800 0.200 0.000 2.205 97 G HA2 -0.249 3.713 3.960 0.004 0.000 0.261 97 G HA3 -0.249 3.713 3.960 0.004 0.000 0.261 97 G C 0.085 174.982 174.900 -0.005 0.000 0.980 97 G CA 0.161 45.374 45.100 0.190 0.000 0.632 97 G HN 0.472 nan 8.290 nan 0.000 0.533 98 R N 0.556 121.059 120.500 0.005 0.000 2.536 98 R HA 0.501 4.843 4.340 0.004 0.000 0.279 98 R C -2.572 173.707 176.300 -0.035 0.000 1.001 98 R CA -2.488 53.583 56.100 -0.048 0.000 1.027 98 R CB 0.024 30.311 30.300 -0.021 0.000 1.096 98 R HN 0.057 nan 8.270 nan 0.000 0.502 99 P HA -0.026 nan 4.420 nan 0.000 0.264 99 P C 0.235 177.538 177.300 0.005 0.000 1.179 99 P CA 0.340 63.422 63.100 -0.030 0.000 0.763 99 P CB 0.460 32.150 31.700 -0.018 0.000 0.806 100 K N 2.071 122.453 120.400 -0.029 0.000 2.281 100 K HA -0.182 4.140 4.320 0.004 0.000 0.203 100 K C 1.529 178.118 176.600 -0.018 0.000 1.046 100 K CA 1.155 57.415 56.287 -0.046 0.000 0.938 100 K CB -0.058 32.407 32.500 -0.059 0.000 0.737 100 K HN 0.463 nan 8.250 nan 0.000 0.458 101 E N 0.131 120.332 120.200 0.002 0.000 2.106 101 E HA -0.199 4.153 4.350 0.004 0.000 0.192 101 E C 1.853 178.467 176.600 0.024 0.000 0.984 101 E CA 1.162 57.565 56.400 0.005 0.000 0.806 101 E CB -0.320 29.383 29.700 0.006 0.000 0.750 101 E HN 0.450 nan 8.360 nan 0.000 0.458 102 H N 0.918 119.964 119.070 -0.039 0.000 2.352 102 H HA -0.129 4.429 4.556 0.004 0.000 0.299 102 H C 2.035 177.347 175.328 -0.027 0.000 1.097 102 H CA 1.570 57.599 56.048 -0.031 0.000 1.311 102 H CB -0.291 29.457 29.762 -0.023 0.000 1.377 102 H HN 0.104 nan 8.280 nan 0.000 0.504 103 L N 0.906 122.078 121.223 -0.086 0.000 2.042 103 L HA -0.151 4.191 4.340 0.004 0.000 0.210 103 L C 2.463 179.247 176.870 -0.143 0.000 1.076 103 L CA 2.167 56.948 54.840 -0.098 0.000 0.749 103 L CB -0.759 41.293 42.059 -0.010 0.000 0.893 103 L HN 0.291 nan 8.230 nan 0.000 0.432 104 K N -0.735 119.602 120.400 -0.106 0.000 2.032 104 K HA -0.223 4.100 4.320 0.004 0.000 0.209 104 K C 1.891 178.388 176.600 -0.171 0.000 1.048 104 K CA 1.804 58.023 56.287 -0.112 0.000 0.927 104 K CB -0.108 32.353 32.500 -0.064 0.000 0.712 104 K HN 0.414 nan 8.250 nan 0.000 0.441 105 N N 0.545 119.141 118.700 -0.173 0.000 2.166 105 N HA -0.162 4.580 4.740 0.004 0.000 0.186 105 N C 1.736 177.082 175.510 -0.274 0.000 1.019 105 N CA 1.554 54.494 53.050 -0.184 0.000 0.856 105 N CB -0.189 38.221 38.487 -0.127 0.000 0.993 105 N HN 0.309 nan 8.380 nan 0.000 0.426 106 M N 0.366 119.731 119.600 -0.393 0.000 2.132 106 M HA -0.023 4.459 4.480 0.004 0.000 0.263 106 M C 2.250 178.074 176.300 -0.794 0.000 1.065 106 M CA 1.285 56.309 55.300 -0.460 0.000 1.122 106 M CB -0.265 32.123 32.600 -0.352 0.000 1.365 106 M HN 0.140 nan 8.290 nan 0.000 0.411 107 A N 1.321 123.592 122.820 -0.914 0.000 1.883 107 A HA -0.213 4.110 4.320 0.004 0.000 0.217 107 A C 1.839 179.149 177.584 -0.457 0.000 1.186 107 A CA 2.159 53.636 52.037 -0.934 0.000 0.624 107 A CB -0.902 17.841 19.000 -0.428 0.000 0.822 107 A HN 0.497 nan 8.150 nan 0.000 0.444 108 N N 0.722 119.246 118.700 -0.292 0.000 2.084 108 N HA -0.120 4.622 4.740 0.004 0.000 0.190 108 N C 1.822 177.243 175.510 -0.150 0.000 1.030 108 N CA 1.769 54.716 53.050 -0.171 0.000 0.849 108 N CB -0.812 37.600 38.487 -0.124 0.000 1.012 108 N HN 0.486 nan 8.380 nan 0.000 0.423 109 A N 0.690 123.406 122.820 -0.172 0.000 1.972 109 A HA 0.081 4.403 4.320 0.004 0.000 0.219 109 A C 2.130 179.662 177.584 -0.087 0.000 1.169 109 A CA 1.802 53.772 52.037 -0.113 0.000 0.635 109 A CB -0.631 18.306 19.000 -0.104 0.000 0.810 109 A HN 0.343 nan 8.150 nan 0.000 0.446 110 A N -2.030 120.715 122.820 -0.125 0.000 2.251 110 A HA 0.420 4.742 4.320 0.004 0.000 0.209 110 A C 1.825 179.395 177.584 -0.023 0.000 1.187 110 A CA 1.148 53.166 52.037 -0.032 0.000 0.823 110 A CB -0.874 18.170 19.000 0.073 0.000 0.846 110 A HN 1.849 nan 8.150 nan 0.000 0.486 111 G N -1.121 107.639 108.800 -0.065 0.000 2.162 111 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 111 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 111 G C 0.131 175.018 174.900 -0.023 0.000 0.976 111 G CA 0.621 45.697 45.100 -0.039 0.000 0.655 111 G HN 0.659 nan 8.290 nan 0.000 0.533 112 Q N 0.378 120.166 119.800 -0.020 0.000 2.193 112 Q HA 0.628 4.970 4.340 0.004 0.000 0.246 112 Q C 0.785 176.784 176.000 -0.001 0.000 0.959 112 Q CA -0.094 55.725 55.803 0.027 0.000 0.904 112 Q CB 1.335 30.150 28.738 0.128 0.000 1.238 112 Q HN 0.571 nan 8.270 nan 0.000 0.469 113 S N -0.922 114.794 115.700 0.026 0.000 2.600 113 S HA 0.065 4.537 4.470 0.004 0.000 0.265 113 S C 0.802 175.433 174.600 0.052 0.000 1.325 113 S CA -0.779 57.432 58.200 0.018 0.000 1.002 113 S CB 0.728 63.940 63.200 0.020 0.000 0.921 113 S HN 0.790 nan 8.310 nan 0.000 0.554 114 C N 0.974 120.295 119.300 0.035 0.000 2.422 114 C HA 0.016 4.478 4.460 0.004 0.000 0.286 114 C C 2.808 177.857 174.990 0.098 0.000 1.412 114 C CA 0.539 59.598 59.018 0.069 0.000 1.786 114 C CB -1.590 26.172 27.740 0.036 0.000 1.835 114 C HN 0.937 nan 8.230 nan 0.000 0.533 115 R N 0.127 120.668 120.500 0.069 0.000 2.080 115 R HA -0.048 4.294 4.340 0.004 0.000 0.222 115 R C 1.609 177.948 176.300 0.064 0.000 1.107 115 R CA 1.052 57.185 56.100 0.056 0.000 0.980 115 R CB -0.166 30.149 30.300 0.026 0.000 0.879 115 R HN 0.344 nan 8.270 nan 0.000 0.439 116 D N -0.981 119.464 120.400 0.076 0.000 2.339 116 D HA -0.059 4.584 4.640 0.004 0.000 0.217 116 D C -0.790 175.571 176.300 0.102 0.000 1.050 116 D CA 0.066 54.106 54.000 0.068 0.000 0.856 116 D CB 0.283 41.116 40.800 0.055 0.000 0.922 116 D HN 0.019 nan 8.370 nan 0.000 0.518 117 Y N 0.841 121.149 120.300 0.013 0.000 2.327 117 Y HA 0.335 4.887 4.550 0.004 0.000 0.336 117 Y C -0.508 175.412 175.900 0.033 0.000 1.035 117 Y CA -0.154 57.955 58.100 0.015 0.000 1.165 117 Y CB 1.027 39.490 38.460 0.006 0.000 1.181 117 Y HN -0.333 nan 8.280 nan 0.000 0.494 118 T N 9.200 123.331 114.554 -0.705 0.000 2.809 118 T HA 0.341 4.693 4.350 0.004 0.000 0.284 118 T C -2.722 171.445 174.700 -0.889 0.000 0.992 118 T CA -1.416 60.351 62.100 -0.555 0.000 0.957 118 T CB 1.292 70.008 68.868 -0.255 0.000 0.942 118 T HN 0.459 nan 8.240 nan 0.000 0.439 119 P HA 0.268 nan 4.420 nan 0.000 0.272 119 P C -2.797 174.435 177.300 -0.113 0.000 1.223 119 P CA -1.641 61.326 63.100 -0.222 0.000 0.784 119 P CB -0.463 31.297 31.700 0.100 0.000 0.923 120 P HA 0.027 nan 4.420 nan 0.000 0.264 120 P C 1.130 178.434 177.300 0.008 0.000 1.183 120 P CA 1.436 64.532 63.100 -0.006 0.000 0.763 120 P CB -0.223 31.497 31.700 0.033 0.000 0.807 121 G N 1.676 110.471 108.800 -0.009 0.000 2.225 121 G HA2 -0.172 3.790 3.960 0.004 0.000 0.254 121 G HA3 -0.172 3.790 3.960 0.004 0.000 0.254 121 G C 0.620 175.508 174.900 -0.020 0.000 0.988 121 G CA -0.053 45.044 45.100 -0.005 0.000 0.625 121 G HN 0.901 nan 8.290 nan 0.000 0.527 122 G N -0.586 108.196 108.800 -0.031 0.000 2.535 122 G HA2 0.588 4.550 3.960 0.004 0.000 0.303 122 G HA3 0.588 4.550 3.960 0.004 0.000 0.303 122 G C -0.396 174.451 174.900 -0.090 0.000 1.237 122 G CA -0.310 44.755 45.100 -0.058 0.000 0.986 122 G HN 0.365 nan 8.290 nan 0.000 0.494 123 E N -0.242 119.882 120.200 -0.126 0.000 2.216 123 E HA 0.349 4.702 4.350 0.004 0.000 0.279 123 E C 0.428 176.973 176.600 -0.093 0.000 0.997 123 E CA -0.368 55.967 56.400 -0.109 0.000 0.817 123 E CB 1.310 30.932 29.700 -0.130 0.000 1.096 123 E HN 0.583 nan 8.360 nan 0.000 0.393 124 T N 0.001 114.512 114.554 -0.072 0.000 2.828 124 T HA 0.083 4.435 4.350 0.004 0.000 0.290 124 T C 1.243 175.917 174.700 -0.043 0.000 1.019 124 T CA -0.593 61.473 62.100 -0.057 0.000 1.031 124 T CB 0.728 69.567 68.868 -0.049 0.000 1.001 124 T HN 0.517 nan 8.240 nan 0.000 0.531 125 L N 0.067 121.273 121.223 -0.029 0.000 2.042 125 L HA -0.073 4.269 4.340 0.004 0.000 0.210 125 L C 2.798 179.647 176.870 -0.034 0.000 1.076 125 L CA 1.853 56.678 54.840 -0.026 0.000 0.749 125 L CB -0.464 41.586 42.059 -0.014 0.000 0.893 125 L HN 0.850 nan 8.230 nan 0.000 0.432 126 E N -0.208 119.974 120.200 -0.030 0.000 2.110 126 E HA -0.259 4.093 4.350 0.004 0.000 0.193 126 E C 2.182 178.763 176.600 -0.033 0.000 0.988 126 E CA 1.442 57.823 56.400 -0.031 0.000 0.804 126 E CB -0.079 29.607 29.700 -0.024 0.000 0.745 126 E HN 0.563 nan 8.360 nan 0.000 0.458 127 Q N -0.669 119.112 119.800 -0.031 0.000 2.096 127 Q HA -0.138 4.204 4.340 0.004 0.000 0.204 127 Q C 2.216 178.211 176.000 -0.008 0.000 0.982 127 Q CA 1.698 57.487 55.803 -0.025 0.000 0.850 127 Q CB -0.036 28.683 28.738 -0.033 0.000 0.901 127 Q HN 0.202 nan 8.270 nan 0.000 0.422 128 V N 1.207 121.114 119.914 -0.011 0.000 2.295 128 V HA -0.276 3.846 4.120 0.004 0.000 0.246 128 V C 2.256 178.346 176.094 -0.007 0.000 1.049 128 V CA 1.905 64.221 62.300 0.026 0.000 1.024 128 V CB -0.551 31.271 31.823 -0.002 0.000 0.648 128 V HN 0.328 nan 8.190 nan 0.000 0.447 129 K N -0.209 120.153 120.400 -0.064 0.000 2.103 129 K HA -0.203 4.119 4.320 0.004 0.000 0.207 129 K C 2.182 178.735 176.600 -0.077 0.000 1.048 129 K CA 1.966 58.194 56.287 -0.099 0.000 0.930 129 K CB -0.292 32.144 32.500 -0.107 0.000 0.716 129 K HN 0.495 nan 8.250 nan 0.000 0.444 130 T N 0.932 115.456 114.554 -0.050 0.000 2.720 130 T HA -0.117 4.235 4.350 0.004 0.000 0.268 130 T C 1.773 176.473 174.700 -0.001 0.000 1.037 130 T CA 1.283 63.356 62.100 -0.044 0.000 1.144 130 T CB -0.128 68.721 68.868 -0.031 0.000 0.864 130 T HN 0.342 nan 8.240 nan 0.000 0.444 131 R N -0.053 120.490 120.500 0.071 0.000 2.083 131 R HA -0.061 4.281 4.340 0.004 0.000 0.237 131 R C 2.222 178.676 176.300 0.256 0.000 1.137 131 R CA 1.438 57.633 56.100 0.158 0.000 0.951 131 R CB -0.624 29.815 30.300 0.231 0.000 0.851 131 R HN 0.357 nan 8.270 nan 0.000 0.434 132 F N 2.340 122.351 119.950 0.103 0.000 2.134 132 F HA -0.174 4.354 4.527 0.002 0.000 0.299 132 F C 1.953 177.765 175.800 0.019 0.000 1.097 132 F CA 1.510 59.561 58.000 0.085 0.000 1.264 132 F CB -0.098 38.755 39.000 -0.246 0.000 1.001 132 F HN -0.177 nan 8.300 nan 0.000 0.479 133 K N -0.291 119.981 120.400 -0.214 0.000 2.074 133 K HA -0.234 4.088 4.320 0.004 0.000 0.209 133 K C 2.121 178.556 176.600 -0.274 0.000 1.048 133 K CA 2.225 58.323 56.287 -0.316 0.000 0.926 133 K CB -0.338 32.024 32.500 -0.231 0.000 0.713 133 K HN 0.360 nan 8.250 nan 0.000 0.444 134 M N -0.431 119.079 119.600 -0.149 0.000 2.132 134 M HA -0.132 4.350 4.480 0.004 0.000 0.263 134 M C 2.091 178.293 176.300 -0.163 0.000 1.065 134 M CA 1.361 56.585 55.300 -0.126 0.000 1.122 134 M CB -0.322 32.250 32.600 -0.047 0.000 1.365 134 M HN 0.095 nan 8.290 nan 0.000 0.411 135 F N 1.418 121.218 119.950 -0.251 0.000 2.095 135 F HA -0.216 4.313 4.527 0.004 0.000 0.298 135 F C 1.909 177.395 175.800 -0.523 0.000 1.104 135 F CA 1.627 59.444 58.000 -0.306 0.000 1.232 135 F CB -0.348 38.560 39.000 -0.153 0.000 0.987 135 F HN -0.037 nan 8.300 nan 0.000 0.475 136 L N 0.399 121.113 121.223 -0.849 0.000 2.012 136 L HA -0.281 4.061 4.340 0.004 0.000 0.210 136 L C 2.668 178.795 176.870 -1.237 0.000 1.073 136 L CA 2.102 56.203 54.840 -1.232 0.000 0.748 136 L CB -0.756 40.613 42.059 -1.149 0.000 0.891 136 L HN 0.208 nan 8.230 nan 0.000 0.431 137 K N -0.472 119.479 120.400 -0.749 0.000 2.032 137 K HA -0.237 4.085 4.320 0.004 0.000 0.209 137 K C 2.348 178.707 176.600 -0.402 0.000 1.048 137 K CA 1.895 57.901 56.287 -0.468 0.000 0.927 137 K CB -0.127 32.216 32.500 -0.261 0.000 0.712 137 K HN 0.131 nan 8.250 nan 0.000 0.441 138 S N 0.562 115.996 115.700 -0.443 0.000 2.368 138 S HA -0.153 4.320 4.470 0.004 0.000 0.225 138 S C 1.972 176.274 174.600 -0.496 0.000 1.030 138 S CA 1.180 59.150 58.200 -0.384 0.000 0.999 138 S CB -0.366 62.635 63.200 -0.331 0.000 0.844 138 S HN 0.395 nan 8.310 nan 0.000 0.459 139 L N 0.931 121.640 121.223 -0.857 0.000 1.989 139 L HA -0.023 4.320 4.340 0.004 0.000 0.211 139 L C 2.008 178.649 176.870 -0.381 0.000 1.071 139 L CA 2.060 56.380 54.840 -0.867 0.000 0.749 139 L CB -1.021 40.279 42.059 -1.264 0.000 0.890 139 L HN 0.311 nan 8.230 nan 0.000 0.431 140 F N -0.227 119.501 119.950 -0.370 0.000 2.095 140 F HA -0.230 4.301 4.527 0.008 0.000 0.298 140 F C 2.763 178.495 175.800 -0.113 0.000 1.104 140 F CA 1.560 59.451 58.000 -0.181 0.000 1.232 140 F CB -1.466 37.462 39.000 -0.120 0.000 0.987 140 F HN 0.266 nan 8.300 nan 0.000 0.475 141 Q N 0.705 120.531 119.800 0.044 0.000 2.050 141 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 141 Q C 2.426 178.448 176.000 0.036 0.000 0.980 141 Q CA 1.826 57.647 55.803 0.030 0.000 0.840 141 Q CB -0.393 28.328 28.738 -0.029 0.000 0.898 141 Q HN 0.333 nan 8.270 nan 0.000 0.424 142 R N -1.052 119.426 120.500 -0.038 0.000 2.073 142 R HA -0.112 4.230 4.340 0.004 0.000 0.234 142 R C 2.016 178.322 176.300 0.010 0.000 1.134 142 R CA 1.755 57.845 56.100 -0.017 0.000 0.952 142 R CB -0.147 30.137 30.300 -0.027 0.000 0.850 142 R HN 0.316 nan 8.270 nan 0.000 0.433 143 M N -0.362 119.221 119.600 -0.030 0.000 2.117 143 M HA -0.161 4.321 4.480 0.004 0.000 0.262 143 M C 2.137 178.479 176.300 0.071 0.000 1.065 143 M CA 1.401 56.688 55.300 -0.023 0.000 1.114 143 M CB -0.994 31.337 32.600 -0.448 0.000 1.361 143 M HN 0.147 nan 8.290 nan 0.000 0.408 144 F N 1.321 121.250 119.950 -0.036 0.000 2.113 144 F HA -0.170 4.357 4.527 0.001 0.000 0.297 144 F C 2.299 178.089 175.800 -0.018 0.000 1.103 144 F CA 1.651 59.647 58.000 -0.007 0.000 1.248 144 F CB -0.154 38.843 39.000 -0.006 0.000 0.999 144 F HN 0.216 nan 8.300 nan 0.000 0.475 145 E N -0.120 120.158 120.200 0.131 0.000 2.049 145 E HA -0.317 4.035 4.350 0.004 0.000 0.198 145 E C 2.190 178.730 176.600 -0.100 0.000 1.007 145 E CA 1.879 58.295 56.400 0.026 0.000 0.809 145 E CB -0.302 29.413 29.700 0.026 0.000 0.749 145 E HN 0.529 nan 8.360 nan 0.000 0.450 146 E N -0.476 119.627 120.200 -0.161 0.000 2.047 146 E HA -0.175 4.177 4.350 0.004 0.000 0.191 146 E C 1.553 177.879 176.600 -0.456 0.000 0.987 146 E CA 1.039 57.227 56.400 -0.353 0.000 0.799 146 E CB 0.172 29.558 29.700 -0.523 0.000 0.752 146 E HN 0.394 nan 8.360 nan 0.000 0.449 147 H N -1.193 117.789 119.070 -0.147 0.000 2.874 147 H HA 0.229 4.788 4.556 0.004 0.000 0.264 147 H C 0.881 176.037 175.328 -0.286 0.000 1.007 147 H CA 0.371 56.321 56.048 -0.163 0.000 1.207 147 H CB 0.499 30.193 29.762 -0.113 0.000 1.487 147 H HN 0.104 nan 8.280 nan 0.000 0.505 161 P HA 0.221 nan 4.420 nan 0.000 0.272 161 P C -0.877 176.421 177.300 -0.002 0.000 1.230 161 P CA -0.526 62.562 63.100 -0.020 0.000 0.788 161 P CB 0.620 32.303 31.700 -0.028 0.000 0.949 162 V N 3.053 122.970 119.914 0.006 0.000 2.405 162 V HA 0.128 4.250 4.120 0.004 0.000 0.264 162 V C 0.464 176.576 176.094 0.030 0.000 1.048 162 V CA 0.166 62.474 62.300 0.013 0.000 0.966 162 V CB -0.498 31.331 31.823 0.010 0.000 1.015 162 V HN 0.349 nan 8.190 nan 0.000 0.477 163 I N 4.648 125.236 120.570 0.030 0.000 2.405 163 I HA 0.462 4.634 4.170 0.004 0.000 0.280 163 I C 0.766 176.897 176.117 0.023 0.000 1.027 163 I CA -0.173 61.155 61.300 0.045 0.000 1.161 163 I CB 1.535 39.568 38.000 0.054 0.000 1.300 163 I HN 0.618 nan 8.210 nan 0.000 0.463 164 A N 4.265 127.096 122.820 0.018 0.000 2.470 164 A HA 0.551 4.873 4.320 0.004 0.000 0.251 164 A C 1.391 178.973 177.584 -0.002 0.000 1.245 164 A CA 0.246 52.287 52.037 0.006 0.000 0.932 164 A CB 0.087 19.091 19.000 0.006 0.000 1.037 164 A HN 1.001 nan 8.150 nan 0.000 0.522 165 G N -0.468 108.324 108.800 -0.015 0.000 2.160 165 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 165 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 165 G C -0.096 174.801 174.900 -0.005 0.000 1.022 165 G CA 0.539 45.618 45.100 -0.035 0.000 0.741 165 G HN 0.482 nan 8.290 nan 0.000 0.508 166 L N -1.373 119.845 121.223 -0.008 0.000 2.303 166 L HA 0.751 5.093 4.340 0.004 0.000 0.266 166 L C 1.865 178.702 176.870 -0.054 0.000 1.011 166 L CA -0.705 54.128 54.840 -0.011 0.000 0.818 166 L CB 1.380 43.424 42.059 -0.025 0.000 1.326 166 L HN 0.113 nan 8.230 nan 0.000 0.435 167 A N 0.313 122.974 122.820 -0.264 0.000 2.019 167 A HA -0.174 4.148 4.320 0.004 0.000 0.219 167 A C 1.337 178.896 177.584 -0.041 0.000 1.164 167 A CA 1.805 53.585 52.037 -0.427 0.000 0.644 167 A CB -0.559 17.884 19.000 -0.928 0.000 0.805 167 A HN 0.889 nan 8.150 nan 0.000 0.449 168 D N -0.288 120.102 120.400 -0.017 0.000 2.342 168 D HA 0.038 4.680 4.640 0.004 0.000 0.221 168 D C -0.829 175.548 176.300 0.128 0.000 1.101 168 D CA -0.389 53.651 54.000 0.066 0.000 0.837 168 D CB -0.570 40.233 40.800 0.005 0.000 0.938 168 D HN 0.142 nan 8.370 nan 0.000 0.508 169 D N 0.898 121.405 120.400 0.178 0.000 2.531 169 D HA 0.279 4.921 4.640 0.004 0.000 0.239 169 D C 1.795 178.217 176.300 0.203 0.000 1.144 169 D CA 1.757 55.876 54.000 0.199 0.000 0.869 169 D CB 0.672 41.625 40.800 0.255 0.000 1.160 169 D HN 0.361 nan 8.370 nan 0.000 0.484 170 G N 2.068 110.927 108.800 0.098 0.000 2.212 170 G HA2 -0.287 3.675 3.960 0.004 0.000 0.266 170 G HA3 -0.287 3.675 3.960 0.004 0.000 0.266 170 G C 0.730 175.633 174.900 0.004 0.000 0.978 170 G CA 0.580 45.699 45.100 0.031 0.000 0.632 170 G HN 0.820 nan 8.290 nan 0.000 0.537 171 A N -0.716 122.126 122.820 0.037 0.000 2.589 171 A HA 0.619 4.941 4.320 0.004 0.000 0.283 171 A C 1.576 179.177 177.584 0.028 0.000 1.187 171 A CA 1.146 53.191 52.037 0.014 0.000 0.957 171 A CB 0.157 19.178 19.000 0.037 0.000 1.175 171 A HN 0.348 nan 8.150 nan 0.000 0.532 172 Q N 0.461 120.274 119.800 0.021 0.000 2.124 172 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 172 Q C 0.550 176.552 176.000 0.003 0.000 0.977 172 Q CA 2.006 57.815 55.803 0.011 0.000 0.850 172 Q CB -0.274 28.469 28.738 0.008 0.000 0.901 172 Q HN 0.786 nan 8.270 nan 0.000 0.429 173 N N -0.778 117.922 118.700 0.001 0.000 2.328 173 N HA 0.203 4.945 4.740 0.004 0.000 0.247 173 N C -1.444 174.066 175.510 -0.000 0.000 1.165 173 N CA -0.141 52.908 53.050 -0.001 0.000 0.873 173 N CB 1.481 39.966 38.487 -0.002 0.000 1.125 173 N HN -0.124 nan 8.380 nan 0.000 0.513 174 V N 2.183 122.099 119.914 0.002 0.000 2.276 174 V HA 0.241 4.363 4.120 0.004 0.000 0.268 174 V C -1.482 174.624 176.094 0.019 0.000 1.032 174 V CA -1.079 61.222 62.300 0.000 0.000 0.810 174 V CB 1.338 33.144 31.823 -0.030 0.000 1.060 174 V HN 0.122 nan 8.190 nan 0.000 0.446 175 P HA -0.000 nan 4.420 nan 0.000 0.222 175 P C 0.532 177.833 177.300 0.002 0.000 1.153 175 P CA 0.690 63.802 63.100 0.021 0.000 0.798 175 P CB 0.483 32.197 31.700 0.022 0.000 0.796 176 V N 1.456 121.354 119.914 -0.027 0.000 2.455 176 V HA 0.179 4.301 4.120 0.004 0.000 0.273 176 V C -0.100 176.041 176.094 0.078 0.000 1.045 176 V CA -0.089 62.137 62.300 -0.123 0.000 0.976 176 V CB -0.295 31.363 31.823 -0.275 0.000 0.993 176 V HN 0.221 nan 8.190 nan 0.000 0.475 177 H N 3.200 122.265 119.070 -0.009 0.000 3.096 177 H HA 0.647 5.207 4.556 0.005 0.000 0.335 177 H C -0.373 175.119 175.328 0.275 0.000 0.990 177 H CA -0.396 55.760 56.048 0.181 0.000 1.393 177 H CB 1.244 31.064 29.762 0.098 0.000 1.742 177 H HN 0.814 nan 8.280 nan 0.000 0.501 178 A N 4.264 127.477 122.820 0.656 0.000 2.312 178 A HA 0.509 4.831 4.320 0.004 0.000 0.326 178 A C -1.259 176.633 177.584 0.513 0.000 1.172 178 A CA -0.658 51.698 52.037 0.531 0.000 0.821 178 A CB 0.961 20.310 19.000 0.581 0.000 1.166 178 A HN 0.529 nan 8.150 nan 0.000 0.493 179 L N 2.654 123.974 121.223 0.161 0.000 2.307 179 L HA 0.745 5.088 4.340 0.004 0.000 0.284 179 L C -0.300 176.639 176.870 0.115 0.000 1.023 179 L CA -0.323 54.449 54.840 -0.113 0.000 0.810 179 L CB 1.312 42.895 42.059 -0.794 0.000 1.231 179 L HN 0.790 nan 8.230 nan 0.000 0.423 180 M N 5.906 125.603 119.600 0.161 0.000 2.253 180 M HA 0.608 5.090 4.480 0.004 0.000 0.314 180 M C -1.890 174.446 176.300 0.059 0.000 1.019 180 M CA -0.612 54.802 55.300 0.189 0.000 0.932 180 M CB 1.640 34.404 32.600 0.273 0.000 1.606 180 M HN 0.395 nan 8.290 nan 0.000 0.430 181 V N 4.075 123.988 119.914 -0.001 0.000 2.378 181 V HA 0.657 4.779 4.120 0.004 0.000 0.288 181 V C -0.351 175.671 176.094 -0.119 0.000 1.016 181 V CA -0.153 62.115 62.300 -0.054 0.000 0.840 181 V CB 1.161 32.942 31.823 -0.071 0.000 0.994 181 V HN 1.024 nan 8.190 nan 0.000 0.431 182 S N 3.047 118.660 115.700 -0.145 0.000 3.629 182 S HA 0.633 5.105 4.470 0.004 0.000 0.319 182 S C -1.252 173.132 174.600 -0.359 0.000 1.149 182 S CA -0.518 57.536 58.200 -0.244 0.000 1.099 182 S CB 1.456 64.615 63.200 -0.069 0.000 1.433 182 S HN 0.784 nan 8.310 nan 0.000 0.736 183 H N -0.860 118.292 119.070 0.137 0.000 2.865 183 H HA 0.367 4.926 4.556 0.004 0.000 0.372 183 H C 1.103 176.553 175.328 0.204 0.000 1.173 183 H CA -0.140 56.040 56.048 0.219 0.000 1.147 183 H CB 1.377 31.249 29.762 0.183 0.000 1.805 183 H HN 0.772 nan 8.280 nan 0.000 0.553 184 G N 0.667 109.641 108.800 0.289 0.000 2.480 184 G HA2 -0.282 3.680 3.960 0.004 0.000 0.216 184 G HA3 -0.282 3.680 3.960 0.004 0.000 0.216 184 G C 1.559 176.583 174.900 0.206 0.000 1.200 184 G CA 1.300 46.516 45.100 0.193 0.000 0.782 184 G HN 0.631 nan 8.290 nan 0.000 0.554 185 A N 0.117 123.093 122.820 0.261 0.000 1.898 185 A HA 0.109 4.432 4.320 0.004 0.000 0.216 185 A C 2.220 179.903 177.584 0.165 0.000 1.181 185 A CA 1.594 53.764 52.037 0.221 0.000 0.620 185 A CB -0.590 18.596 19.000 0.309 0.000 0.819 185 A HN 0.412 nan 8.150 nan 0.000 0.442 186 F N 0.683 120.673 119.950 0.067 0.000 2.095 186 F HA -0.201 4.328 4.527 0.003 0.000 0.298 186 F C 1.973 177.737 175.800 -0.060 0.000 1.104 186 F CA 1.981 59.983 58.000 0.003 0.000 1.232 186 F CB -0.186 38.833 39.000 0.031 0.000 0.987 186 F HN 0.187 nan 8.300 nan 0.000 0.475 187 I N -0.149 120.506 120.570 0.142 0.000 2.226 187 I HA -0.284 3.888 4.170 0.004 0.000 0.245 187 I C 2.661 178.716 176.117 -0.104 0.000 1.100 187 I CA 1.350 62.646 61.300 -0.006 0.000 1.374 187 I CB -0.521 37.544 38.000 0.109 0.000 1.057 187 I HN 0.085 nan 8.210 nan 0.000 0.413 188 R N 1.142 121.634 120.500 -0.014 0.000 2.083 188 R HA -0.175 4.168 4.340 0.004 0.000 0.237 188 R C 2.325 178.597 176.300 -0.047 0.000 1.137 188 R CA 1.676 57.784 56.100 0.014 0.000 0.951 188 R CB -0.215 30.123 30.300 0.065 0.000 0.851 188 R HN 0.299 nan 8.270 nan 0.000 0.434 189 I N 0.072 120.560 120.570 -0.137 0.000 2.252 189 I HA -0.247 3.925 4.170 0.004 0.000 0.245 189 I C 2.179 178.123 176.117 -0.289 0.000 1.102 189 I CA 1.178 62.371 61.300 -0.177 0.000 1.385 189 I CB -0.108 37.773 38.000 -0.199 0.000 1.064 189 I HN 0.159 nan 8.210 nan 0.000 0.414 190 S N 0.226 115.562 115.700 -0.606 0.000 2.368 190 S HA -0.126 4.346 4.470 0.004 0.000 0.224 190 S C 2.118 176.389 174.600 -0.547 0.000 1.029 190 S CA 1.060 58.639 58.200 -1.035 0.000 0.988 190 S CB -0.291 61.765 63.200 -1.907 0.000 0.838 190 S HN 0.210 nan 8.310 nan 0.000 0.462 191 V N 1.959 121.697 119.914 -0.293 0.000 2.343 191 V HA -0.185 3.937 4.120 0.004 0.000 0.247 191 V C 2.539 178.682 176.094 0.082 0.000 1.051 191 V CA 1.919 64.184 62.300 -0.058 0.000 1.036 191 V CB -0.582 31.297 31.823 0.092 0.000 0.654 191 V HN 0.391 nan 8.190 nan 0.000 0.451 192 R N -0.707 119.880 120.500 0.145 0.000 2.081 192 R HA -0.231 4.111 4.340 0.004 0.000 0.235 192 R C 2.401 178.804 176.300 0.171 0.000 1.131 192 R CA 2.068 58.332 56.100 0.274 0.000 0.960 192 R CB -0.426 29.961 30.300 0.145 0.000 0.856 192 R HN 0.728 nan 8.270 nan 0.000 0.436 193 H N 0.529 119.611 119.070 0.020 0.000 2.290 193 H HA -0.119 4.440 4.556 0.004 0.000 0.298 193 H C 1.898 177.285 175.328 0.098 0.000 1.087 193 H CA 2.324 58.410 56.048 0.063 0.000 1.291 193 H CB -0.346 29.481 29.762 0.108 0.000 1.369 193 H HN 0.176 nan 8.280 nan 0.000 0.492 194 L N -0.687 120.489 121.223 -0.078 0.000 2.012 194 L HA -0.177 4.165 4.340 0.004 0.000 0.210 194 L C 2.594 179.424 176.870 -0.067 0.000 1.073 194 L CA 1.323 56.070 54.840 -0.155 0.000 0.748 194 L CB -0.439 41.391 42.059 -0.382 0.000 0.891 194 L HN 0.231 nan 8.230 nan 0.000 0.431 195 V N -0.721 119.226 119.914 0.056 0.000 2.407 195 V HA -0.204 3.918 4.120 0.004 0.000 0.245 195 V C 2.297 178.465 176.094 0.124 0.000 1.041 195 V CA 1.806 64.184 62.300 0.130 0.000 1.040 195 V CB -0.073 31.854 31.823 0.174 0.000 0.671 195 V HN 0.436 nan 8.190 nan 0.000 0.455 196 E N -0.398 119.887 120.200 0.141 0.000 2.079 196 E HA -0.124 4.228 4.350 0.004 0.000 0.191 196 E C 1.786 178.405 176.600 0.031 0.000 0.961 196 E CA 0.703 57.168 56.400 0.108 0.000 0.823 196 E CB 0.108 29.871 29.700 0.106 0.000 0.789 196 E HN 0.495 nan 8.360 nan 0.000 0.459 197 D N 0.411 120.804 120.400 -0.012 0.000 2.183 197 D HA -0.013 4.629 4.640 0.004 0.000 0.203 197 D C 0.592 176.847 176.300 -0.075 0.000 0.969 197 D CA 0.761 54.745 54.000 -0.027 0.000 0.842 197 D CB 0.223 41.047 40.800 0.041 0.000 0.957 197 D HN 0.178 nan 8.370 nan 0.000 0.484 198 L N 0.282 121.422 121.223 -0.139 0.000 2.358 198 L HA 0.290 4.632 4.340 0.004 0.000 0.268 198 L C 0.402 177.256 176.870 -0.027 0.000 1.032 198 L CA -1.188 53.602 54.840 -0.083 0.000 0.805 198 L CB 0.962 42.955 42.059 -0.110 0.000 1.253 198 L HN -0.225 nan 8.230 nan 0.000 0.452 199 Q N 1.084 120.881 119.800 -0.006 0.000 2.255 199 Q HA 0.166 4.508 4.340 0.004 0.000 0.280 199 Q C -1.021 174.976 176.000 -0.006 0.000 1.068 199 Q CA 0.382 56.185 55.803 -0.001 0.000 0.911 199 Q CB 0.685 29.424 28.738 0.001 0.000 1.157 199 Q HN 0.566 nan 8.270 nan 0.000 0.380 200 C N 4.853 124.152 119.300 -0.001 0.000 2.985 200 C HA 0.677 5.139 4.460 0.004 0.000 0.332 200 C C -0.931 174.057 174.990 -0.004 0.000 1.164 200 C CA -0.787 58.232 59.018 0.000 0.000 1.347 200 C CB 0.514 28.272 27.740 0.030 0.000 1.764 200 C HN 0.983 nan 8.230 nan 0.000 0.489 201 C N 4.889 124.175 119.300 -0.023 0.000 2.358 201 C HA 0.753 5.215 4.460 0.004 0.000 0.342 201 C C -0.308 174.649 174.990 -0.056 0.000 1.234 201 C CA -0.595 58.402 59.018 -0.036 0.000 1.969 201 C CB 0.100 27.813 27.740 -0.045 0.000 2.346 201 C HN 0.802 nan 8.230 nan 0.000 0.525 202 L N 4.304 125.494 121.223 -0.056 0.000 2.362 202 L HA 0.558 4.900 4.340 0.004 0.000 0.271 202 L C -1.947 174.882 176.870 -0.070 0.000 1.002 202 L CA -1.378 53.412 54.840 -0.084 0.000 0.818 202 L CB 2.012 44.022 42.059 -0.082 0.000 1.298 202 L HN 0.503 nan 8.230 nan 0.000 0.420 203 P HA 0.217 nan 4.420 nan 0.000 0.274 203 P C -0.782 176.495 177.300 -0.039 0.000 1.256 203 P CA -0.544 62.524 63.100 -0.053 0.000 0.795 203 P CB 0.766 32.435 31.700 -0.051 0.000 1.038 204 A N -0.014 122.790 122.820 -0.026 0.000 2.511 204 A HA 0.430 4.752 4.320 0.004 0.000 0.242 204 A C 1.392 178.965 177.584 -0.018 0.000 1.069 204 A CA 0.628 52.654 52.037 -0.019 0.000 0.763 204 A CB -1.416 17.576 19.000 -0.014 0.000 1.001 204 A HN 0.954 nan 8.150 nan 0.000 0.498 205 G N 0.465 109.255 108.800 -0.017 0.000 2.179 205 G HA2 -0.143 3.820 3.960 0.004 0.000 0.260 205 G HA3 -0.143 3.820 3.960 0.004 0.000 0.260 205 G C 0.041 174.929 174.900 -0.019 0.000 0.977 205 G CA 0.377 45.468 45.100 -0.014 0.000 0.641 205 G HN 1.479 nan 8.290 nan 0.000 0.533 206 L N 1.850 123.056 121.223 -0.030 0.000 2.283 206 L HA 0.537 4.879 4.340 0.004 0.000 0.287 206 L C 0.478 177.320 176.870 -0.048 0.000 1.073 206 L CA -1.003 53.811 54.840 -0.043 0.000 0.822 206 L CB 0.443 42.463 42.059 -0.064 0.000 1.186 206 L HN 0.048 nan 8.230 nan 0.000 0.436 207 K N 5.427 125.804 120.400 -0.038 0.000 2.298 207 K HA 0.129 4.451 4.320 0.004 0.000 0.280 207 K C 1.091 177.660 176.600 -0.052 0.000 1.032 207 K CA -0.491 55.780 56.287 -0.026 0.000 0.958 207 K CB 1.130 33.625 32.500 -0.008 0.000 0.978 207 K HN 0.613 nan 8.250 nan 0.000 0.472 208 M N 1.635 121.219 119.600 -0.026 0.000 2.202 208 M HA -0.169 4.313 4.480 0.004 0.000 0.262 208 M C 1.132 177.446 176.300 0.023 0.000 1.063 208 M CA 1.472 56.748 55.300 -0.041 0.000 1.097 208 M CB -0.991 31.693 32.600 0.140 0.000 1.382 208 M HN 0.467 nan 8.290 nan 0.000 0.413 209 N N 0.547 119.290 118.700 0.071 0.000 2.149 209 N HA -0.198 4.544 4.740 0.004 0.000 0.188 209 N C 1.733 177.274 175.510 0.051 0.000 1.019 209 N CA 1.250 54.356 53.050 0.094 0.000 0.857 209 N CB -0.404 38.123 38.487 0.067 0.000 0.997 209 N HN 0.412 nan 8.380 nan 0.000 0.426 210 Q N 0.945 120.743 119.800 -0.003 0.000 2.079 210 Q HA 0.012 4.355 4.340 0.004 0.000 0.200 210 Q C 1.869 177.827 176.000 -0.070 0.000 0.974 210 Q CA 1.040 56.830 55.803 -0.021 0.000 0.840 210 Q CB -0.348 28.374 28.738 -0.026 0.000 0.898 210 Q HN 0.115 nan 8.270 nan 0.000 0.430 211 V N 0.202 119.999 119.914 -0.195 0.000 2.324 211 V HA -0.222 3.900 4.120 0.004 0.000 0.250 211 V C 1.395 177.271 176.094 -0.364 0.000 1.060 211 V CA 1.808 63.879 62.300 -0.383 0.000 1.042 211 V CB -0.606 30.785 31.823 -0.720 0.000 0.650 211 V HN 0.328 nan 8.190 nan 0.000 0.450 212 F N 0.478 120.450 119.950 0.036 0.000 2.641 212 F HA 0.261 4.791 4.527 0.005 0.000 0.302 212 F C 1.459 177.277 175.800 0.030 0.000 1.098 212 F CA -0.472 57.547 58.000 0.033 0.000 1.318 212 F CB -0.769 38.247 39.000 0.026 0.000 1.035 212 F HN 0.116 nan 8.300 nan 0.000 0.551 213 S N 1.356 117.140 115.700 0.140 0.000 2.593 213 S HA 0.344 4.816 4.470 0.004 0.000 0.269 213 S C -2.535 172.121 174.600 0.092 0.000 1.334 213 S CA -1.293 56.968 58.200 0.101 0.000 1.015 213 S CB 0.523 63.759 63.200 0.060 0.000 0.912 213 S HN -0.077 nan 8.310 nan 0.000 0.541 214 P HA 0.189 nan 4.420 nan 0.000 0.271 214 P C -0.340 176.996 177.300 0.059 0.000 1.216 214 P CA -0.656 62.486 63.100 0.071 0.000 0.776 214 P CB 0.249 31.986 31.700 0.061 0.000 0.881 215 C N 6.354 125.691 119.300 0.062 0.000 2.576 215 C HA 0.359 4.821 4.460 0.004 0.000 0.401 215 C C -1.720 173.286 174.990 0.026 0.000 1.314 215 C CA -1.539 57.510 59.018 0.052 0.000 1.855 215 C CB -0.692 27.085 27.740 0.062 0.000 2.537 215 C HN 0.507 nan 8.230 nan 0.000 0.578 216 P HA 0.148 nan 4.420 nan 0.000 0.274 216 P C -0.829 176.451 177.300 -0.034 0.000 1.256 216 P CA -0.148 62.946 63.100 -0.010 0.000 0.795 216 P CB 0.433 32.122 31.700 -0.019 0.000 1.038 217 N N 0.345 119.008 118.700 -0.061 0.000 2.411 217 N HA 0.082 4.824 4.740 0.004 0.000 0.261 217 N C 0.646 176.142 175.510 -0.022 0.000 1.248 217 N CA 1.427 54.414 53.050 -0.106 0.000 0.885 217 N CB -0.457 37.981 38.487 -0.081 0.000 1.062 217 N HN 0.675 nan 8.380 nan 0.000 0.471 218 T N -1.869 112.677 114.554 -0.014 0.000 5.221 218 T HA -0.211 4.142 4.350 0.004 0.000 0.299 218 T C 0.531 175.345 174.700 0.190 0.000 1.489 218 T CA 0.539 62.699 62.100 0.100 0.000 2.593 218 T CB -2.301 66.683 68.868 0.192 0.000 1.859 218 T HN 0.682 nan 8.240 nan 0.000 0.982 219 G N 0.426 109.293 108.800 0.112 0.000 2.432 219 G HA2 0.527 4.489 3.960 0.004 0.000 0.239 219 G HA3 0.527 4.489 3.960 0.004 0.000 0.239 219 G C -0.030 174.972 174.900 0.171 0.000 1.291 219 G CA -0.544 44.638 45.100 0.137 0.000 0.863 219 G HN 0.824 nan 8.290 nan 0.000 0.560 220 I N 1.123 121.837 120.570 0.240 0.000 2.436 220 I HA 0.340 4.513 4.170 0.004 0.000 0.289 220 I C -0.023 176.343 176.117 0.414 0.000 1.010 220 I CA -0.420 61.071 61.300 0.319 0.000 1.098 220 I CB 2.173 40.408 38.000 0.393 0.000 1.266 220 I HN 0.337 nan 8.210 nan 0.000 0.434 221 S N 5.322 121.170 115.700 0.248 0.000 2.599 221 S HA 0.709 5.181 4.470 0.004 0.000 0.294 221 S C -0.731 173.735 174.600 -0.223 0.000 1.094 221 S CA -0.817 57.396 58.200 0.022 0.000 0.931 221 S CB 2.599 65.870 63.200 0.118 0.000 1.093 221 S HN 0.600 nan 8.310 nan 0.000 0.488 222 R N 1.009 121.090 120.500 -0.698 0.000 2.564 222 R HA 0.604 4.946 4.340 0.004 0.000 0.284 222 R C -2.123 173.826 176.300 -0.585 0.000 1.031 222 R CA -0.399 55.371 56.100 -0.550 0.000 0.904 222 R CB 0.890 30.661 30.300 -0.882 0.000 1.199 222 R HN 0.583 nan 8.270 nan 0.000 0.443 223 F N 4.071 123.913 119.950 -0.181 0.000 2.563 223 F HA 0.548 5.076 4.527 0.002 0.000 0.316 223 F C -0.135 175.492 175.800 -0.289 0.000 1.076 223 F CA -1.061 56.776 58.000 -0.271 0.000 0.921 223 F CB 1.853 40.655 39.000 -0.331 0.000 1.209 223 F HN 0.165 nan 8.300 nan 0.000 0.462 224 I N 3.023 123.452 120.570 -0.235 0.000 2.378 224 I HA 0.333 4.506 4.170 0.004 0.000 0.291 224 I C -0.756 175.107 176.117 -0.424 0.000 0.992 224 I CA -0.966 60.186 61.300 -0.247 0.000 1.154 224 I CB 0.863 38.755 38.000 -0.180 0.000 1.315 224 I HN 0.382 nan 8.210 nan 0.000 0.448 225 F N 3.332 123.020 119.950 -0.436 0.000 2.469 225 F HA 0.484 5.013 4.527 0.003 0.000 0.332 225 F C 0.634 176.208 175.800 -0.377 0.000 1.103 225 F CA -0.501 57.221 58.000 -0.463 0.000 0.979 225 F CB 2.012 40.532 39.000 -0.800 0.000 1.137 225 F HN 0.259 nan 8.300 nan 0.000 0.463 226 T N 4.972 119.494 114.554 -0.053 0.000 2.786 226 T HA 0.572 4.924 4.350 0.004 0.000 0.283 226 T C -0.571 174.109 174.700 -0.035 0.000 0.992 226 T CA -0.472 61.613 62.100 -0.025 0.000 0.954 226 T CB 0.766 69.642 68.868 0.012 0.000 0.934 226 T HN 0.156 nan 8.240 nan 0.000 0.440 227 I N 3.150 123.685 120.570 -0.058 0.000 2.474 227 I HA 0.450 4.622 4.170 0.004 0.000 0.294 227 I C -0.311 175.715 176.117 -0.151 0.000 1.005 227 I CA -0.798 60.430 61.300 -0.119 0.000 1.113 227 I CB 1.741 39.663 38.000 -0.131 0.000 1.289 227 I HN 0.684 nan 8.210 nan 0.000 0.436 228 H N 3.345 122.349 119.070 -0.110 0.000 2.589 228 H HA 0.441 4.996 4.556 -0.002 0.000 0.351 228 H C -0.313 174.858 175.328 -0.261 0.000 1.074 228 H CA -0.746 55.243 56.048 -0.098 0.000 1.203 228 H CB 1.820 31.552 29.762 -0.050 0.000 1.558 228 H HN 0.270 nan 8.280 nan 0.000 0.522 229 R N 2.699 123.062 120.500 -0.228 0.000 2.308 229 R HA 0.098 4.440 4.340 0.004 0.000 0.325 229 R C 0.441 176.700 176.300 -0.069 0.000 1.161 229 R CA 0.011 55.936 56.100 -0.293 0.000 1.022 229 R CB -0.078 30.006 30.300 -0.360 0.000 1.091 229 R HN 0.666 nan 8.270 nan 0.000 0.497 230 E N 2.612 122.777 120.200 -0.058 0.000 2.015 230 E HA -0.115 4.237 4.350 0.004 0.000 0.191 230 E C -0.395 176.195 176.600 -0.017 0.000 0.991 230 E CA 1.135 57.522 56.400 -0.021 0.000 0.802 230 E CB 0.248 29.931 29.700 -0.029 0.000 0.759 230 E HN 0.645 nan 8.360 nan 0.000 0.447 231 E N -0.269 119.915 120.200 -0.026 0.000 2.777 231 E HA 0.066 4.419 4.350 0.004 0.000 0.375 231 E C -0.771 175.816 176.600 -0.022 0.000 1.093 231 E CA 0.408 56.798 56.400 -0.016 0.000 0.755 231 E CB 0.067 29.761 29.700 -0.011 0.000 1.595 231 E HN 0.177 nan 8.360 nan 0.000 0.380 232 S N -0.364 115.320 115.700 -0.026 0.000 3.358 232 S HA -0.190 4.282 4.470 0.004 0.000 0.309 232 S C -0.237 174.334 174.600 -0.050 0.000 1.247 232 S CA 1.312 59.493 58.200 -0.031 0.000 0.961 232 S CB -2.229 60.962 63.200 -0.015 0.000 1.074 232 S HN 0.213 nan 8.310 nan 0.000 0.625 233 V N 1.316 121.190 119.914 -0.067 0.000 2.577 233 V HA 0.541 4.663 4.120 0.004 0.000 0.303 233 V C 0.218 176.244 176.094 -0.114 0.000 1.042 233 V CA -0.832 61.426 62.300 -0.070 0.000 0.872 233 V CB 1.840 33.638 31.823 -0.041 0.000 0.998 233 V HN 0.472 nan 8.190 nan 0.000 0.423 234 L N 5.134 126.282 121.223 -0.126 0.000 2.265 234 L HA 0.584 4.926 4.340 0.004 0.000 0.288 234 L C 0.230 177.055 176.870 -0.075 0.000 1.058 234 L CA -0.119 54.613 54.840 -0.179 0.000 0.809 234 L CB 0.991 42.938 42.059 -0.187 0.000 1.179 234 L HN 0.589 nan 8.230 nan 0.000 0.429 235 R N 2.649 123.091 120.500 -0.096 0.000 2.561 235 R HA 0.580 4.922 4.340 0.004 0.000 0.297 235 R C -0.623 175.621 176.300 -0.092 0.000 0.969 235 R CA -0.672 55.405 56.100 -0.038 0.000 0.879 235 R CB 1.901 32.194 30.300 -0.013 0.000 1.178 235 R HN 0.683 nan 8.270 nan 0.000 0.445 236 A N 2.930 125.695 122.820 -0.092 0.000 2.410 236 A HA 0.135 4.457 4.320 0.004 0.000 0.292 236 A C 0.793 178.381 177.584 0.007 0.000 1.232 236 A CA -0.005 51.964 52.037 -0.113 0.000 0.893 236 A CB 0.460 19.470 19.000 0.017 0.000 1.131 236 A HN 0.882 nan 8.150 nan 0.000 0.530 237 T N 1.541 116.123 114.554 0.047 0.000 2.896 237 T HA 0.051 4.404 4.350 0.004 0.000 0.263 237 T C 1.056 175.772 174.700 0.027 0.000 1.050 237 T CA 1.178 63.315 62.100 0.061 0.000 1.140 237 T CB -0.072 68.907 68.868 0.185 0.000 0.877 237 T HN 0.695 nan 8.240 nan 0.000 0.457 238 R N 0.177 120.687 120.500 0.017 0.000 2.651 238 R HA 0.585 4.927 4.340 0.004 0.000 0.278 238 R C -2.076 174.179 176.300 -0.075 0.000 1.010 238 R CA -0.557 55.531 56.100 -0.021 0.000 0.896 238 R CB 1.234 31.523 30.300 -0.019 0.000 1.211 238 R HN 0.150 nan 8.270 nan 0.000 0.456 239 I N 3.206 123.711 120.570 -0.108 0.000 2.447 239 I HA 0.248 4.420 4.170 0.004 0.000 0.287 239 I C -0.931 175.092 176.117 -0.158 0.000 1.023 239 I CA -0.816 60.341 61.300 -0.238 0.000 1.083 239 I CB 2.188 40.052 38.000 -0.227 0.000 1.245 239 I HN 0.501 nan 8.210 nan 0.000 0.434 240 Q N 4.852 124.534 119.800 -0.198 0.000 2.341 240 Q HA 0.567 4.909 4.340 0.004 0.000 0.268 240 Q C -0.356 175.512 176.000 -0.221 0.000 1.013 240 Q CA -0.429 55.282 55.803 -0.154 0.000 0.798 240 Q CB 1.978 30.627 28.738 -0.149 0.000 1.253 240 Q HN 0.775 nan 8.270 nan 0.000 0.457 241 G N 2.019 110.656 108.800 -0.272 0.000 2.406 241 G HA2 0.382 4.344 3.960 0.004 0.000 0.251 241 G HA3 0.382 4.344 3.960 0.004 0.000 0.251 241 G C 0.026 174.630 174.900 -0.493 0.000 1.271 241 G CA -0.301 44.374 45.100 -0.707 0.000 0.859 241 G HN 0.589 nan 8.290 nan 0.000 0.540 242 V N 1.696 121.254 119.914 -0.593 0.000 2.840 242 V HA 0.400 4.522 4.120 0.004 0.000 0.234 242 V C 0.229 176.231 176.094 -0.153 0.000 1.159 242 V CA 0.981 63.093 62.300 -0.314 0.000 1.194 242 V CB -0.693 30.957 31.823 -0.288 0.000 0.971 242 V HN 0.751 nan 8.190 nan 0.000 0.494 243 F N -1.169 118.644 119.950 -0.229 0.000 2.668 243 F HA 0.843 5.371 4.527 0.002 0.000 0.309 243 F C -1.450 174.257 175.800 -0.155 0.000 1.117 243 F CA -1.494 56.418 58.000 -0.147 0.000 0.951 243 F CB 1.320 40.290 39.000 -0.050 0.000 1.323 243 F HN -0.248 nan 8.300 nan 0.000 0.451 244 I N 2.759 123.409 120.570 0.134 0.000 2.499 244 I HA 0.304 4.476 4.170 0.004 0.000 0.288 244 I C -0.610 175.591 176.117 0.139 0.000 1.048 244 I CA -0.786 60.553 61.300 0.065 0.000 1.062 244 I CB 1.488 39.468 38.000 -0.033 0.000 1.238 244 I HN 0.824 nan 8.210 nan 0.000 0.426 245 N N 2.900 121.696 118.700 0.160 0.000 2.735 245 N HA -0.218 4.525 4.740 0.004 0.000 0.248 245 N C 0.349 175.926 175.510 0.111 0.000 1.083 245 N CA 0.600 53.724 53.050 0.124 0.000 0.703 245 N CB -1.004 37.527 38.487 0.073 0.000 1.005 245 N HN 0.667 nan 8.380 nan 0.000 0.550 246 R N 1.627 122.234 120.500 0.179 0.000 2.491 246 R HA 0.088 4.430 4.340 0.004 0.000 0.283 246 R C 0.991 177.299 176.300 0.014 0.000 1.072 246 R CA 0.302 56.435 56.100 0.054 0.000 1.048 246 R CB 0.422 30.688 30.300 -0.056 0.000 0.983 246 R HN 0.317 nan 8.270 nan 0.000 0.450 247 K N 2.467 122.801 120.400 -0.110 0.000 2.860 247 K HA 0.145 4.467 4.320 0.004 0.000 0.204 247 K C -0.500 175.860 176.600 -0.400 0.000 1.127 247 K CA -0.580 55.537 56.287 -0.284 0.000 1.050 247 K CB 0.765 33.126 32.500 -0.231 0.000 0.745 247 K HN 0.431 nan 8.250 nan 0.000 0.459 248 D N 2.366 122.580 120.400 -0.309 0.000 2.158 248 D HA -0.218 4.424 4.640 0.004 0.000 0.197 248 D C 1.759 177.891 176.300 -0.279 0.000 0.995 248 D CA 1.477 55.318 54.000 -0.264 0.000 0.846 248 D CB -0.159 40.503 40.800 -0.230 0.000 0.941 248 D HN 0.601 nan 8.370 nan 0.000 0.456 249 H N -0.002 118.829 119.070 -0.398 0.000 2.545 249 H HA 0.012 4.570 4.556 0.003 0.000 0.282 249 H C 1.874 177.134 175.328 -0.113 0.000 1.020 249 H CA 0.471 56.370 56.048 -0.247 0.000 1.243 249 H CB -0.507 29.078 29.762 -0.294 0.000 1.377 249 H HN 0.215 nan 8.280 nan 0.000 0.581 250 L N 0.386 121.274 121.223 -0.559 0.000 2.529 250 L HA 0.171 4.513 4.340 0.004 0.000 0.223 250 L C 0.578 177.347 176.870 -0.169 0.000 1.113 250 L CA 0.163 54.810 54.840 -0.323 0.000 0.861 250 L CB 0.199 42.035 42.059 -0.372 0.000 1.012 250 L HN 0.197 nan 8.230 nan 0.000 0.461 251 E N 0.000 120.106 120.200 -0.157 0.000 2.725 251 E HA 0.000 4.352 4.350 0.004 0.000 0.291 251 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 251 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440