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 2vd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.086 177.300 -0.356 0.000 1.155 2 P CA 0.000 62.932 63.100 -0.280 0.000 0.800 2 P CB 0.000 31.440 31.700 -0.434 0.000 0.726 3 N N 1.110 119.603 118.700 -0.346 0.000 2.425 3 N HA 0.398 5.138 4.740 -0.000 0.000 0.268 3 N C -1.510 173.834 175.510 -0.278 0.000 0.991 3 N CA -0.153 52.760 53.050 -0.227 0.000 0.931 3 N CB 0.330 38.749 38.487 -0.115 0.000 1.130 3 N HN 0.252 nan 8.380 nan 0.000 0.493 4 Y N 1.721 122.021 120.300 -0.000 0.000 2.335 4 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 4 Y C 0.355 176.280 175.900 0.043 0.000 0.977 4 Y CA -0.697 57.416 58.100 0.022 0.000 1.114 4 Y CB 1.605 40.010 38.460 -0.092 0.000 1.182 4 Y HN 0.323 nan 8.280 nan 0.000 0.463 5 K N 4.371 124.927 120.400 0.261 0.000 2.579 5 K HA 0.489 4.809 4.320 -0.000 0.000 0.250 5 K C -2.053 174.707 176.600 0.267 0.000 0.952 5 K CA -0.822 55.595 56.287 0.216 0.000 0.857 5 K CB 1.071 33.642 32.500 0.117 0.000 1.123 5 K HN 0.659 nan 8.250 nan 0.000 0.433 6 L N 3.612 125.037 121.223 0.337 0.000 2.275 6 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 6 L C -1.052 175.991 176.870 0.287 0.000 1.046 6 L CA 0.418 55.444 54.840 0.310 0.000 0.805 6 L CB 1.708 43.988 42.059 0.369 0.000 1.193 6 L HN 0.592 nan 8.230 nan 0.000 0.426 7 T N 5.223 119.914 114.554 0.229 0.000 2.792 7 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 7 T C -1.396 173.385 174.700 0.134 0.000 0.990 7 T CA -0.170 62.051 62.100 0.201 0.000 0.960 7 T CB 0.968 69.976 68.868 0.234 0.000 0.939 7 T HN 0.548 nan 8.240 nan 0.000 0.439 8 Y N 1.827 122.038 120.300 -0.150 0.000 2.871 8 Y HA 0.585 5.135 4.550 -0.000 0.000 0.331 8 Y C -1.594 174.107 175.900 -0.332 0.000 1.378 8 Y CA -2.108 55.813 58.100 -0.299 0.000 1.079 8 Y CB 0.673 39.055 38.460 -0.130 0.000 1.441 8 Y HN 0.537 nan 8.280 nan 0.000 0.446 9 F N 1.424 120.850 119.950 -0.873 0.000 2.426 9 F HA 0.187 4.714 4.527 -0.000 0.000 0.309 9 F C 0.967 176.606 175.800 -0.268 0.000 1.246 9 F CA -0.106 57.535 58.000 -0.598 0.000 1.229 9 F CB 0.152 38.698 39.000 -0.756 0.000 1.255 9 F HN 0.440 nan 8.300 nan 0.000 0.558 10 N N 1.830 120.568 118.700 0.063 0.000 3.050 10 N HA 0.239 4.979 4.740 -0.000 0.000 0.289 10 N C -1.362 174.190 175.510 0.070 0.000 1.209 10 N CA 0.320 53.410 53.050 0.067 0.000 1.154 10 N CB -0.436 38.072 38.487 0.036 0.000 1.444 10 N HN 0.478 nan 8.380 nan 0.000 0.529 11 M N 0.466 120.154 119.600 0.147 0.000 2.603 11 M HA 0.246 4.726 4.480 -0.000 0.000 0.275 11 M C 0.813 177.282 176.300 0.282 0.000 1.226 11 M CA -0.783 54.611 55.300 0.157 0.000 0.870 11 M CB 2.170 34.830 32.600 0.100 0.000 1.716 11 M HN 0.127 nan 8.290 nan 0.000 0.482 12 R N 0.679 121.294 120.500 0.192 0.000 2.064 12 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 12 R C 1.346 177.741 176.300 0.158 0.000 1.144 12 R CA 1.599 57.808 56.100 0.182 0.000 0.932 12 R CB -0.610 29.754 30.300 0.107 0.000 0.833 12 R HN 1.018 nan 8.270 nan 0.000 0.429 13 G N 1.064 109.923 108.800 0.098 0.000 2.660 13 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.338 13 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.338 13 G C 0.628 175.459 174.900 -0.116 0.000 1.336 13 G CA 1.080 46.194 45.100 0.022 0.000 0.990 13 G HN 0.421 nan 8.290 nan 0.000 0.537 14 R N 0.814 121.157 120.500 -0.263 0.000 2.299 14 R HA 0.344 4.684 4.340 -0.000 0.000 0.197 14 R C 2.765 178.742 176.300 -0.539 0.000 0.971 14 R CA 0.942 56.836 56.100 -0.343 0.000 1.030 14 R CB -0.126 30.038 30.300 -0.228 0.000 0.932 14 R HN 0.496 nan 8.270 nan 0.000 0.477 15 A N 0.722 123.029 122.820 -0.855 0.000 2.081 15 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 15 A C 1.848 179.303 177.584 -0.215 0.000 1.158 15 A CA 0.554 52.262 52.037 -0.549 0.000 0.724 15 A CB 0.033 18.724 19.000 -0.516 0.000 0.826 15 A HN 0.110 nan 8.150 nan 0.000 0.463 16 E N 0.245 120.375 120.200 -0.116 0.000 2.097 16 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 16 E C 1.584 178.110 176.600 -0.123 0.000 1.000 16 E CA 1.451 57.847 56.400 -0.007 0.000 0.804 16 E CB -0.371 29.334 29.700 0.008 0.000 0.740 16 E HN 0.512 nan 8.360 nan 0.000 0.454 17 I N 0.188 120.680 120.570 -0.129 0.000 2.264 17 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 17 I C 1.883 177.914 176.117 -0.143 0.000 1.111 17 I CA 1.263 62.514 61.300 -0.080 0.000 1.382 17 I CB -0.153 37.887 38.000 0.066 0.000 1.060 17 I HN 0.212 nan 8.210 nan 0.000 0.418 18 I N -0.007 120.404 120.570 -0.264 0.000 2.202 18 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 18 I C 2.581 178.385 176.117 -0.522 0.000 1.091 18 I CA 1.140 62.149 61.300 -0.485 0.000 1.368 18 I CB -0.539 37.184 38.000 -0.461 0.000 1.058 18 I HN 0.154 nan 8.210 nan 0.000 0.410 19 R N -0.097 120.225 120.500 -0.297 0.000 2.091 19 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 19 R C 2.388 178.477 176.300 -0.351 0.000 1.136 19 R CA 1.572 57.462 56.100 -0.350 0.000 0.959 19 R CB -0.585 29.560 30.300 -0.259 0.000 0.856 19 R HN 0.279 nan 8.270 nan 0.000 0.437 20 Y N 1.000 121.087 120.300 -0.356 0.000 2.181 20 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 20 Y C 2.205 178.045 175.900 -0.101 0.000 1.146 20 Y CA 0.646 58.578 58.100 -0.279 0.000 1.164 20 Y CB -0.437 37.842 38.460 -0.300 0.000 0.982 20 Y HN 0.001 nan 8.280 nan 0.000 0.515 21 I N -1.713 118.910 120.570 0.088 0.000 2.252 21 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 21 I C 1.950 178.032 176.117 -0.058 0.000 1.102 21 I CA 1.095 62.408 61.300 0.023 0.000 1.385 21 I CB -0.444 37.393 38.000 -0.270 0.000 1.064 21 I HN 0.031 nan 8.210 nan 0.000 0.414 22 F N 1.060 120.860 119.950 -0.251 0.000 2.134 22 F HA -0.196 4.331 4.527 0.000 0.000 0.299 22 F C 2.601 178.330 175.800 -0.118 0.000 1.097 22 F CA 1.157 58.976 58.000 -0.301 0.000 1.264 22 F CB -1.217 37.390 39.000 -0.654 0.000 1.001 22 F HN 0.009 nan 8.300 nan 0.000 0.479 23 A N -0.724 122.128 122.820 0.054 0.000 1.851 23 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 23 A C 2.166 179.814 177.584 0.107 0.000 1.195 23 A CA 1.815 53.876 52.037 0.041 0.000 0.622 23 A CB -1.703 17.252 19.000 -0.074 0.000 0.831 23 A HN 0.462 nan 8.150 nan 0.000 0.444 24 Y N 0.410 120.741 120.300 0.052 0.000 2.207 24 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 24 Y C 1.773 177.726 175.900 0.088 0.000 1.156 24 Y CA 1.952 60.124 58.100 0.121 0.000 1.182 24 Y CB -0.128 38.518 38.460 0.310 0.000 0.979 24 Y HN 0.211 nan 8.280 nan 0.000 0.521 25 L N 0.105 121.452 121.223 0.207 0.000 2.591 25 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 25 L C 0.411 177.309 176.870 0.047 0.000 1.133 25 L CA 0.785 55.689 54.840 0.107 0.000 0.880 25 L CB -0.417 41.712 42.059 0.117 0.000 1.033 25 L HN 0.169 nan 8.230 nan 0.000 0.450 26 D N 1.371 121.798 120.400 0.045 0.000 2.705 26 D HA -0.222 4.418 4.640 -0.000 0.000 0.240 26 D C -0.348 175.991 176.300 0.064 0.000 1.137 26 D CA 0.596 54.619 54.000 0.039 0.000 0.677 26 D CB -1.028 39.772 40.800 -0.001 0.000 1.049 26 D HN 0.260 nan 8.370 nan 0.000 0.427 27 I N 1.185 121.815 120.570 0.100 0.000 2.377 27 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 27 I C 0.746 176.890 176.117 0.044 0.000 0.987 27 I CA -0.971 60.382 61.300 0.088 0.000 1.185 27 I CB 1.521 39.600 38.000 0.132 0.000 1.341 27 I HN -0.079 nan 8.210 nan 0.000 0.455 28 Q N 5.918 125.739 119.800 0.035 0.000 2.259 28 Q HA 0.403 4.743 4.340 -0.000 0.000 0.249 28 Q C -1.144 174.846 176.000 -0.018 0.000 0.914 28 Q CA -0.231 55.570 55.803 -0.002 0.000 0.904 28 Q CB 1.791 30.520 28.738 -0.014 0.000 1.213 28 Q HN 0.583 nan 8.270 nan 0.000 0.428 29 Y N -2.598 117.523 120.300 -0.299 0.000 2.624 29 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 29 Y C -0.899 174.909 175.900 -0.152 0.000 1.155 29 Y CA -1.410 56.498 58.100 -0.320 0.000 1.046 29 Y CB 1.049 38.994 38.460 -0.858 0.000 1.316 29 Y HN 0.559 nan 8.280 nan 0.000 0.457 30 E N 1.550 121.688 120.200 -0.104 0.000 2.194 30 E HA 0.127 4.477 4.350 -0.000 0.000 0.284 30 E C -1.212 175.376 176.600 -0.020 0.000 1.035 30 E CA -0.486 55.844 56.400 -0.116 0.000 0.836 30 E CB 0.659 30.355 29.700 -0.006 0.000 1.070 30 E HN 0.677 nan 8.360 nan 0.000 0.401 31 D N 3.908 124.222 120.400 -0.145 0.000 2.522 31 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 31 D C -0.945 175.476 176.300 0.202 0.000 1.149 31 D CA -0.350 53.716 54.000 0.109 0.000 0.981 31 D CB -0.227 40.603 40.800 0.051 0.000 1.041 31 D HN 0.411 nan 8.370 nan 0.000 0.518 32 H N 2.728 121.877 119.070 0.130 0.000 2.819 32 H HA 0.352 4.908 4.556 0.000 0.000 0.303 32 H C -0.384 175.014 175.328 0.117 0.000 1.058 32 H CA -0.026 56.084 56.048 0.104 0.000 1.471 32 H CB 0.249 30.066 29.762 0.091 0.000 1.480 32 H HN 0.180 nan 8.280 nan 0.000 0.517 33 R N 5.748 126.105 120.500 -0.237 0.000 2.437 33 R HA 0.376 4.716 4.340 -0.000 0.000 0.310 33 R C -0.400 175.711 176.300 -0.315 0.000 0.955 33 R CA -0.868 55.118 56.100 -0.190 0.000 0.851 33 R CB 1.430 31.726 30.300 -0.006 0.000 1.161 33 R HN 0.685 nan 8.270 nan 0.000 0.446 34 I N -1.752 118.665 120.570 -0.256 0.000 2.648 34 I HA 0.507 4.677 4.170 -0.000 0.000 0.304 34 I C -0.065 176.079 176.117 0.045 0.000 1.009 34 I CA -1.021 60.196 61.300 -0.139 0.000 1.114 34 I CB 1.769 39.694 38.000 -0.125 0.000 1.293 34 I HN 0.273 nan 8.210 nan 0.000 0.449 35 E N 3.326 123.577 120.200 0.084 0.000 2.349 35 E HA 0.131 4.481 4.350 -0.000 0.000 0.262 35 E C 0.573 177.296 176.600 0.206 0.000 1.088 35 E CA -0.474 55.995 56.400 0.116 0.000 0.899 35 E CB 1.029 30.776 29.700 0.078 0.000 1.044 35 E HN 0.631 nan 8.360 nan 0.000 0.420 36 Q N 1.043 120.940 119.800 0.163 0.000 2.045 36 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 36 Q C 1.852 177.999 176.000 0.244 0.000 0.991 36 Q CA 1.901 57.828 55.803 0.207 0.000 0.851 36 Q CB -0.689 28.074 28.738 0.042 0.000 0.911 36 Q HN 0.644 nan 8.270 nan 0.000 0.418 37 A N 1.357 124.266 122.820 0.147 0.000 2.139 37 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 37 A C 1.214 178.879 177.584 0.134 0.000 1.159 37 A CA 1.832 53.941 52.037 0.121 0.000 0.662 37 A CB -0.256 18.791 19.000 0.077 0.000 0.796 37 A HN 0.226 nan 8.150 nan 0.000 0.463 38 D N -2.449 118.057 120.400 0.177 0.000 2.389 38 D HA -0.009 4.631 4.640 -0.000 0.000 0.206 38 D C 1.355 177.800 176.300 0.241 0.000 1.055 38 D CA -0.238 53.863 54.000 0.168 0.000 0.856 38 D CB -0.371 40.519 40.800 0.150 0.000 0.957 38 D HN 0.751 nan 8.370 nan 0.000 0.509 39 W N 2.274 123.628 121.300 0.090 0.000 2.329 39 W HA -0.140 4.520 4.660 -0.000 0.000 0.324 39 W C -1.222 175.335 176.519 0.064 0.000 1.222 39 W CA 0.860 58.258 57.345 0.088 0.000 1.270 39 W CB -1.078 28.509 29.460 0.213 0.000 1.167 39 W HN -0.036 nan 8.180 nan 0.000 0.467 40 P HA -0.263 nan 4.420 nan 0.000 0.218 40 P C 1.225 178.350 177.300 -0.292 0.000 1.150 40 P CA 2.613 65.492 63.100 -0.368 0.000 0.841 40 P CB -0.390 31.230 31.700 -0.134 0.000 0.784 41 E N -0.806 119.309 120.200 -0.141 0.000 2.072 41 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 41 E C 1.883 178.421 176.600 -0.102 0.000 0.982 41 E CA 0.751 57.097 56.400 -0.090 0.000 0.803 41 E CB -0.381 29.310 29.700 -0.014 0.000 0.755 41 E HN 0.149 nan 8.360 nan 0.000 0.453 42 I N 0.853 121.378 120.570 -0.075 0.000 2.286 42 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 42 I C 2.609 178.622 176.117 -0.175 0.000 1.104 42 I CA 0.830 62.123 61.300 -0.011 0.000 1.397 42 I CB -0.282 37.844 38.000 0.211 0.000 1.072 42 I HN 0.077 nan 8.210 nan 0.000 0.417 43 K N 1.411 121.431 120.400 -0.634 0.000 2.089 43 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 43 K C 2.233 178.610 176.600 -0.372 0.000 1.048 43 K CA 2.212 57.976 56.287 -0.873 0.000 0.926 43 K CB -0.114 31.449 32.500 -1.562 0.000 0.714 43 K HN 0.403 nan 8.250 nan 0.000 0.448 44 S N -0.537 114.984 115.700 -0.297 0.000 2.474 44 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 44 S C 1.774 176.299 174.600 -0.126 0.000 0.997 44 S CA 1.439 59.531 58.200 -0.180 0.000 0.949 44 S CB -0.460 62.651 63.200 -0.148 0.000 0.766 44 S HN 0.543 nan 8.310 nan 0.000 0.517 45 T N -0.780 113.711 114.554 -0.105 0.000 3.086 45 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 45 T C 0.341 175.003 174.700 -0.062 0.000 1.074 45 T CA -0.476 61.583 62.100 -0.069 0.000 0.988 45 T CB -0.439 68.406 68.868 -0.038 0.000 0.988 45 T HN 0.326 nan 8.240 nan 0.000 0.530 46 L N 2.020 123.204 121.223 -0.066 0.000 2.289 46 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 46 L C -1.294 175.498 176.870 -0.130 0.000 1.049 46 L CA -2.445 52.367 54.840 -0.048 0.000 0.804 46 L CB 1.403 43.483 42.059 0.035 0.000 1.195 46 L HN -0.101 nan 8.230 nan 0.000 0.428 47 P HA -0.215 nan 4.420 nan 0.000 0.218 47 P C 0.716 177.578 177.300 -0.731 0.000 1.154 47 P CA 1.899 64.735 63.100 -0.441 0.000 0.872 47 P CB 0.102 31.562 31.700 -0.401 0.000 0.790 48 F N -3.690 116.163 119.950 -0.162 0.000 2.706 48 F HA 0.406 4.933 4.527 -0.000 0.000 0.313 48 F C 1.528 177.332 175.800 0.007 0.000 1.096 48 F CA 0.212 58.150 58.000 -0.103 0.000 1.219 48 F CB -0.051 38.842 39.000 -0.179 0.000 1.051 48 F HN -0.095 nan 8.300 nan 0.000 0.568 49 G N 1.374 110.245 108.800 0.118 0.000 2.249 49 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 49 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 49 G C 0.033 175.167 174.900 0.389 0.000 1.036 49 G CA 0.175 45.361 45.100 0.143 0.000 0.824 49 G HN 0.185 nan 8.290 nan 0.000 0.504 50 K N -0.298 120.355 120.400 0.421 0.000 2.426 50 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 50 K C 0.472 177.251 176.600 0.299 0.000 0.941 50 K CA -0.799 55.739 56.287 0.419 0.000 0.808 50 K CB 2.395 35.077 32.500 0.303 0.000 1.265 50 K HN 0.475 nan 8.250 nan 0.000 0.432 51 I N -1.128 119.489 120.570 0.079 0.000 2.910 51 I HA 0.605 4.775 4.170 -0.000 0.000 0.310 51 I C -2.334 173.841 176.117 0.097 0.000 1.043 51 I CA -2.600 58.703 61.300 0.005 0.000 1.053 51 I CB 1.806 39.636 38.000 -0.283 0.000 1.242 51 I HN 0.274 nan 8.210 nan 0.000 0.452 52 P HA 0.357 nan 4.420 nan 0.000 0.274 52 P C -0.843 176.492 177.300 0.058 0.000 1.237 52 P CA -0.095 63.015 63.100 0.018 0.000 0.793 52 P CB 1.211 32.804 31.700 -0.179 0.000 0.977 53 I N -1.209 119.418 120.570 0.094 0.000 2.740 53 I HA 0.657 4.827 4.170 -0.000 0.000 0.303 53 I C -1.139 175.049 176.117 0.118 0.000 1.044 53 I CA -1.537 59.837 61.300 0.124 0.000 1.064 53 I CB 2.136 40.229 38.000 0.155 0.000 1.249 53 I HN 0.070 nan 8.210 nan 0.000 0.433 54 L N 3.571 124.863 121.223 0.116 0.000 2.372 54 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 54 L C -0.790 176.175 176.870 0.159 0.000 0.988 54 L CA 0.055 54.989 54.840 0.157 0.000 0.833 54 L CB 1.663 43.810 42.059 0.147 0.000 1.236 54 L HN 0.675 nan 8.230 nan 0.000 0.410 55 E N 4.208 124.511 120.200 0.172 0.000 2.200 55 E HA 0.556 4.906 4.350 -0.000 0.000 0.283 55 E C -1.163 175.516 176.600 0.132 0.000 1.015 55 E CA -0.606 55.867 56.400 0.123 0.000 0.819 55 E CB 1.947 31.700 29.700 0.089 0.000 1.081 55 E HN 0.420 nan 8.360 nan 0.000 0.397 56 V N 3.208 123.164 119.914 0.069 0.000 2.443 56 V HA 0.097 4.217 4.120 -0.000 0.000 0.293 56 V C -0.274 175.788 176.094 -0.053 0.000 1.021 56 V CA -0.965 61.324 62.300 -0.019 0.000 0.848 56 V CB 1.508 33.353 31.823 0.036 0.000 0.998 56 V HN 0.762 nan 8.190 nan 0.000 0.424 57 D N 3.994 124.337 120.400 -0.095 0.000 2.733 57 D HA -0.226 4.414 4.640 -0.000 0.000 0.232 57 D C 1.365 177.644 176.300 -0.034 0.000 1.161 57 D CA 1.846 55.806 54.000 -0.067 0.000 0.653 57 D CB -0.969 39.792 40.800 -0.066 0.000 1.052 57 D HN 1.542 nan 8.370 nan 0.000 0.424 58 G N -1.360 107.428 108.800 -0.020 0.000 2.157 58 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 58 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 58 G C 0.169 175.068 174.900 -0.000 0.000 0.979 58 G CA 0.245 45.340 45.100 -0.008 0.000 0.650 58 G HN 0.466 nan 8.290 nan 0.000 0.529 59 L N 1.640 122.863 121.223 0.001 0.000 2.313 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 59 L C 0.383 177.266 176.870 0.021 0.000 1.013 59 L CA -0.816 54.026 54.840 0.003 0.000 0.816 59 L CB 1.889 43.939 42.059 -0.014 0.000 1.236 59 L HN 0.049 nan 8.230 nan 0.000 0.419 60 T N 4.316 118.891 114.554 0.036 0.000 2.856 60 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 60 T C -0.044 174.702 174.700 0.077 0.000 0.980 60 T CA -0.225 61.914 62.100 0.066 0.000 1.091 60 T CB 0.903 69.815 68.868 0.075 0.000 0.936 60 T HN 0.285 nan 8.240 nan 0.000 0.503 61 L N 3.168 124.442 121.223 0.084 0.000 2.354 61 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 61 L C -0.047 176.914 176.870 0.152 0.000 1.005 61 L CA -1.111 53.766 54.840 0.062 0.000 0.819 61 L CB 1.917 43.941 42.059 -0.057 0.000 1.311 61 L HN 0.900 nan 8.230 nan 0.000 0.423 62 H N -0.187 118.882 119.070 -0.001 0.000 2.941 62 H HA 0.607 5.163 4.556 -0.000 0.000 0.344 62 H C -1.528 173.780 175.328 -0.032 0.000 1.235 62 H CA -0.861 55.197 56.048 0.017 0.000 1.149 62 H CB 1.418 31.234 29.762 0.090 0.000 1.885 62 H HN 0.371 nan 8.280 nan 0.000 0.558 63 Q N 0.407 120.159 119.800 -0.080 0.000 2.584 63 Q HA -0.152 4.188 4.340 -0.000 0.000 0.235 63 Q C 1.011 176.923 176.000 -0.146 0.000 1.360 63 Q CA 0.697 56.416 55.803 -0.141 0.000 0.626 63 Q CB -1.100 27.474 28.738 -0.272 0.000 0.753 63 Q HN 1.107 nan 8.270 nan 0.000 0.316 64 S N 1.671 117.297 115.700 -0.123 0.000 2.374 64 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 64 S C 1.702 176.176 174.600 -0.209 0.000 1.037 64 S CA 1.721 59.817 58.200 -0.174 0.000 1.024 64 S CB -0.111 62.983 63.200 -0.177 0.000 0.861 64 S HN 0.617 nan 8.310 nan 0.000 0.456 65 L N 1.283 122.407 121.223 -0.165 0.000 2.131 65 L HA 0.082 4.422 4.340 -0.000 0.000 0.206 65 L C 3.219 179.981 176.870 -0.180 0.000 1.087 65 L CA 0.896 55.651 54.840 -0.142 0.000 0.767 65 L CB -1.019 41.017 42.059 -0.039 0.000 0.917 65 L HN 0.452 nan 8.230 nan 0.000 0.441 66 A N 0.907 123.626 122.820 -0.168 0.000 1.883 66 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 66 A C 2.219 179.687 177.584 -0.194 0.000 1.186 66 A CA 1.734 53.666 52.037 -0.174 0.000 0.624 66 A CB -0.672 18.197 19.000 -0.219 0.000 0.822 66 A HN 0.330 nan 8.150 nan 0.000 0.444 67 I N -0.356 120.083 120.570 -0.217 0.000 2.142 67 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 67 I C 3.013 178.938 176.117 -0.320 0.000 1.078 67 I CA 1.043 62.223 61.300 -0.201 0.000 1.343 67 I CB -0.446 37.435 38.000 -0.197 0.000 1.046 67 I HN 0.352 nan 8.210 nan 0.000 0.405 68 A N 0.803 123.332 122.820 -0.485 0.000 1.892 68 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 68 A C 2.449 179.409 177.584 -1.041 0.000 1.188 68 A CA 2.219 53.778 52.037 -0.796 0.000 0.631 68 A CB -0.776 17.671 19.000 -0.922 0.000 0.822 68 A HN 0.389 nan 8.150 nan 0.000 0.447 69 R N -2.151 117.832 120.500 -0.862 0.000 2.075 69 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 69 R C 2.110 178.196 176.300 -0.358 0.000 1.126 69 R CA 1.824 57.550 56.100 -0.623 0.000 0.963 69 R CB -0.500 29.669 30.300 -0.218 0.000 0.858 69 R HN 0.637 nan 8.270 nan 0.000 0.435 70 Y N 1.191 121.282 120.300 -0.347 0.000 2.145 70 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 70 Y C 1.776 177.523 175.900 -0.255 0.000 1.145 70 Y CA 1.742 59.701 58.100 -0.235 0.000 1.148 70 Y CB -0.339 38.014 38.460 -0.178 0.000 0.981 70 Y HN 0.034 nan 8.280 nan 0.000 0.507 71 L N -0.274 120.684 121.223 -0.442 0.000 2.131 71 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 71 L C 2.253 178.842 176.870 -0.469 0.000 1.092 71 L CA 1.871 56.395 54.840 -0.527 0.000 0.759 71 L CB -0.876 40.840 42.059 -0.571 0.000 0.903 71 L HN 0.413 nan 8.230 nan 0.000 0.435 72 T N -3.933 110.319 114.554 -0.503 0.000 3.107 72 T HA 0.004 4.354 4.350 -0.000 0.000 0.249 72 T C 0.817 175.355 174.700 -0.270 0.000 1.096 72 T CA -0.258 61.601 62.100 -0.402 0.000 1.012 72 T CB 0.004 68.532 68.868 -0.566 0.000 0.977 72 T HN 0.043 nan 8.240 nan 0.000 0.527 73 K N 2.103 122.335 120.400 -0.280 0.000 2.448 73 K HA 0.064 4.384 4.320 -0.000 0.000 0.278 73 K C 0.014 176.526 176.600 -0.146 0.000 1.009 73 K CA 0.004 56.184 56.287 -0.179 0.000 0.995 73 K CB 0.069 32.467 32.500 -0.169 0.000 0.917 73 K HN 0.130 nan 8.250 nan 0.000 0.481 74 N N 1.221 119.866 118.700 -0.090 0.000 2.741 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 74 N C -0.618 174.855 175.510 -0.062 0.000 1.115 74 N CA 1.617 54.627 53.050 -0.066 0.000 0.724 74 N CB -1.650 36.799 38.487 -0.062 0.000 1.090 74 N HN 0.845 nan 8.380 nan 0.000 0.558 75 T N -3.639 110.873 114.554 -0.070 0.000 2.910 75 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 75 T C 0.961 175.639 174.700 -0.038 0.000 1.050 75 T CA -0.340 61.733 62.100 -0.044 0.000 1.011 75 T CB 1.933 70.770 68.868 -0.051 0.000 1.195 75 T HN 0.023 nan 8.240 nan 0.000 0.540 76 D N 0.099 120.494 120.400 -0.009 0.000 2.363 76 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 76 D C 1.566 177.792 176.300 -0.123 0.000 0.994 76 D CA 0.252 54.232 54.000 -0.033 0.000 0.890 76 D CB -0.186 40.628 40.800 0.024 0.000 0.906 76 D HN 0.494 nan 8.370 nan 0.000 0.530 77 L N 0.211 121.336 121.223 -0.163 0.000 2.492 77 L HA 0.192 4.532 4.340 -0.000 0.000 0.223 77 L C 1.432 178.265 176.870 -0.062 0.000 1.132 77 L CA -0.119 54.559 54.840 -0.269 0.000 0.850 77 L CB -0.108 41.725 42.059 -0.377 0.000 0.966 77 L HN -0.000 nan 8.230 nan 0.000 0.454 78 A N -0.040 122.763 122.820 -0.027 0.000 2.286 78 A HA 0.554 4.874 4.320 -0.000 0.000 0.286 78 A C 0.698 178.278 177.584 -0.007 0.000 1.097 78 A CA 0.063 52.131 52.037 0.051 0.000 0.821 78 A CB 0.182 19.188 19.000 0.011 0.000 1.076 78 A HN 0.193 nan 8.150 nan 0.000 0.490 79 G N -0.415 108.388 108.800 0.005 0.000 2.630 79 G HA2 0.162 4.122 3.960 -0.000 0.000 0.236 79 G HA3 0.162 4.122 3.960 -0.000 0.000 0.236 79 G C 0.387 175.278 174.900 -0.016 0.000 1.248 79 G CA 0.187 45.277 45.100 -0.016 0.000 0.844 79 G HN 0.859 nan 8.290 nan 0.000 0.588 80 N N -1.243 117.449 118.700 -0.014 0.000 2.376 80 N HA 0.030 4.770 4.740 -0.000 0.000 0.177 80 N C 1.205 176.714 175.510 -0.001 0.000 1.024 80 N CA 1.124 54.168 53.050 -0.011 0.000 0.893 80 N CB 0.208 38.689 38.487 -0.011 0.000 0.980 80 N HN 0.655 nan 8.380 nan 0.000 0.439 81 T N -2.487 112.071 114.554 0.007 0.000 2.927 81 T HA 0.321 4.671 4.350 -0.000 0.000 0.286 81 T C 0.806 175.505 174.700 -0.000 0.000 1.040 81 T CA -0.751 61.352 62.100 0.006 0.000 1.010 81 T CB 2.159 71.035 68.868 0.014 0.000 1.177 81 T HN -0.203 nan 8.240 nan 0.000 0.546 82 E N -0.002 120.194 120.200 -0.007 0.000 2.058 82 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 82 E C 2.033 178.610 176.600 -0.038 0.000 0.997 82 E CA 1.691 58.080 56.400 -0.019 0.000 0.801 82 E CB -0.278 29.410 29.700 -0.019 0.000 0.746 82 E HN 0.706 nan 8.360 nan 0.000 0.450 83 M N 0.004 119.582 119.600 -0.037 0.000 2.175 83 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 83 M C 1.756 178.005 176.300 -0.084 0.000 1.063 83 M CA 1.535 56.784 55.300 -0.084 0.000 1.119 83 M CB 0.071 32.654 32.600 -0.028 0.000 1.377 83 M HN 0.059 nan 8.290 nan 0.000 0.415 84 E N -0.166 120.059 120.200 0.041 0.000 2.153 84 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 84 E C 1.971 178.594 176.600 0.038 0.000 0.988 84 E CA 1.321 57.786 56.400 0.110 0.000 0.811 84 E CB -0.090 29.655 29.700 0.075 0.000 0.746 84 E HN 0.682 nan 8.360 nan 0.000 0.466 85 Q N -0.183 119.614 119.800 -0.006 0.000 2.167 85 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 85 Q C 2.334 178.309 176.000 -0.041 0.000 0.970 85 Q CA 0.994 56.791 55.803 -0.009 0.000 0.855 85 Q CB -0.191 28.550 28.738 0.004 0.000 0.911 85 Q HN 0.302 nan 8.270 nan 0.000 0.438 86 C N 0.334 119.571 119.300 -0.105 0.000 2.446 86 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 86 C C 2.449 177.337 174.990 -0.170 0.000 1.275 86 C CA 0.603 59.522 59.018 -0.165 0.000 1.727 86 C CB -0.816 26.772 27.740 -0.253 0.000 2.010 86 C HN 0.540 nan 8.230 nan 0.000 0.486 87 H N -0.143 118.912 119.070 -0.025 0.000 2.387 87 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 87 H C 2.369 177.640 175.328 -0.094 0.000 1.090 87 H CA 1.873 57.906 56.048 -0.025 0.000 1.332 87 H CB -0.717 29.079 29.762 0.057 0.000 1.386 87 H HN 0.403 nan 8.280 nan 0.000 0.516 88 V N 1.471 121.372 119.914 -0.021 0.000 2.261 88 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 88 V C 2.123 178.035 176.094 -0.303 0.000 1.047 88 V CA 2.061 64.230 62.300 -0.219 0.000 1.015 88 V CB -0.361 31.299 31.823 -0.270 0.000 0.642 88 V HN 0.319 nan 8.190 nan 0.000 0.446 89 D N 0.304 120.598 120.400 -0.177 0.000 2.116 89 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 89 D C 2.200 178.422 176.300 -0.129 0.000 0.998 89 D CA 1.799 55.718 54.000 -0.134 0.000 0.836 89 D CB -0.412 40.367 40.800 -0.035 0.000 0.951 89 D HN 0.446 nan 8.370 nan 0.000 0.449 90 A N 0.923 123.684 122.820 -0.098 0.000 1.877 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 90 A C 2.205 179.720 177.584 -0.115 0.000 1.186 90 A CA 0.903 52.892 52.037 -0.080 0.000 0.620 90 A CB -0.490 18.485 19.000 -0.041 0.000 0.822 90 A HN 0.116 nan 8.150 nan 0.000 0.443 91 I N -0.037 120.437 120.570 -0.159 0.000 2.179 91 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 91 I C 2.572 178.636 176.117 -0.087 0.000 1.088 91 I CA 1.138 62.328 61.300 -0.183 0.000 1.357 91 I CB -1.418 36.459 38.000 -0.205 0.000 1.051 91 I HN 0.133 nan 8.210 nan 0.000 0.409 92 V N 1.248 121.071 119.914 -0.153 0.000 2.282 92 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 92 V C 2.198 178.320 176.094 0.047 0.000 1.057 92 V CA 2.137 64.382 62.300 -0.091 0.000 1.032 92 V CB -0.695 30.818 31.823 -0.517 0.000 0.645 92 V HN 0.327 nan 8.190 nan 0.000 0.447 93 D N -0.523 119.868 120.400 -0.015 0.000 2.178 93 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 93 D C 2.296 178.636 176.300 0.068 0.000 0.980 93 D CA 1.619 55.639 54.000 0.033 0.000 0.842 93 D CB -0.346 40.455 40.800 0.001 0.000 0.948 93 D HN 0.409 nan 8.370 nan 0.000 0.472 94 T N 0.706 115.281 114.554 0.035 0.000 2.737 94 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 94 T C 2.190 176.962 174.700 0.121 0.000 1.038 94 T CA 0.586 62.710 62.100 0.040 0.000 1.144 94 T CB -0.259 68.584 68.868 -0.041 0.000 0.866 94 T HN 0.114 nan 8.240 nan 0.000 0.434 95 L N 0.672 121.988 121.223 0.154 0.000 2.046 95 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 95 L C 2.502 179.539 176.870 0.278 0.000 1.077 95 L CA 1.328 56.301 54.840 0.221 0.000 0.747 95 L CB -0.477 41.700 42.059 0.197 0.000 0.896 95 L HN 0.210 nan 8.230 nan 0.000 0.432 96 D N -0.160 120.436 120.400 0.328 0.000 2.117 96 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 96 D C 1.739 178.171 176.300 0.220 0.000 0.982 96 D CA 1.027 55.214 54.000 0.312 0.000 0.828 96 D CB 0.095 41.051 40.800 0.259 0.000 0.967 96 D HN 0.177 nan 8.370 nan 0.000 0.464 97 D N -0.743 119.766 120.400 0.183 0.000 2.149 97 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 97 D C 1.654 178.071 176.300 0.196 0.000 0.990 97 D CA 0.616 54.707 54.000 0.152 0.000 0.839 97 D CB -0.332 40.540 40.800 0.121 0.000 0.948 97 D HN 0.271 nan 8.370 nan 0.000 0.460 98 F N 0.857 120.866 119.950 0.097 0.000 2.149 98 F HA -0.079 4.448 4.527 -0.000 0.000 0.294 98 F C 2.139 178.057 175.800 0.198 0.000 1.095 98 F CA 0.872 58.933 58.000 0.101 0.000 1.276 98 F CB -0.177 38.890 39.000 0.112 0.000 1.023 98 F HN -0.203 nan 8.300 nan 0.000 0.480 99 M N -0.217 119.489 119.600 0.176 0.000 2.149 99 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 99 M C 2.223 178.712 176.300 0.316 0.000 1.064 99 M CA 1.295 56.731 55.300 0.226 0.000 1.102 99 M CB -1.836 30.901 32.600 0.228 0.000 1.369 99 M HN 0.080 nan 8.290 nan 0.000 0.408 100 S N -0.010 115.812 115.700 0.204 0.000 2.442 100 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 100 S C 2.067 176.687 174.600 0.033 0.000 1.007 100 S CA 0.833 59.141 58.200 0.179 0.000 0.965 100 S CB -0.501 62.778 63.200 0.131 0.000 0.773 100 S HN 0.520 nan 8.310 nan 0.000 0.504 101 C N 0.725 119.935 119.300 -0.150 0.000 2.432 101 C HA 0.120 4.580 4.460 -0.000 0.000 0.280 101 C C 0.897 175.533 174.990 -0.590 0.000 1.353 101 C CA -0.415 58.386 59.018 -0.363 0.000 1.766 101 C CB -1.432 25.999 27.740 -0.516 0.000 1.924 101 C HN 0.412 nan 8.230 nan 0.000 0.509 102 F N 2.702 122.246 119.950 -0.677 0.000 2.504 102 F HA 0.215 4.742 4.527 0.000 0.000 0.369 102 F C -1.499 173.778 175.800 -0.873 0.000 1.082 102 F CA -1.883 55.401 58.000 -1.194 0.000 1.216 102 F CB 0.147 37.869 39.000 -2.130 0.000 1.108 102 F HN 0.073 nan 8.300 nan 0.000 0.554 103 P HA 0.021 nan 4.420 nan 0.000 0.225 103 P C 0.218 177.586 177.300 0.113 0.000 1.813 103 P CA -0.107 62.953 63.100 -0.066 0.000 1.013 103 P CB -0.345 31.349 31.700 -0.009 0.000 1.961 104 W N 2.159 123.619 121.300 0.265 0.000 2.321 104 W HA -0.187 4.473 4.660 0.000 0.000 0.306 104 W C 2.296 178.890 176.519 0.125 0.000 1.217 104 W CA 1.358 58.852 57.345 0.247 0.000 1.257 104 W CB -1.066 28.496 29.460 0.169 0.000 1.145 104 W HN 0.243 nan 8.180 nan 0.000 0.509 105 A N -0.249 122.757 122.820 0.309 0.000 2.195 105 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 105 A C 0.668 178.323 177.584 0.118 0.000 1.165 105 A CA 0.109 52.256 52.037 0.183 0.000 0.806 105 A CB -0.534 18.576 19.000 0.184 0.000 0.847 105 A HN 0.081 nan 8.150 nan 0.000 0.482 106 E N 0.704 120.970 120.200 0.109 0.000 2.900 106 E HA -0.073 4.277 4.350 -0.000 0.000 0.259 106 E C 0.664 177.288 176.600 0.039 0.000 0.918 106 E CA 0.577 57.016 56.400 0.065 0.000 0.960 106 E CB 0.459 30.191 29.700 0.053 0.000 0.908 106 E HN 0.305 nan 8.360 nan 0.000 0.511 107 K N 3.404 123.824 120.400 0.034 0.000 2.021 107 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 107 K C 0.238 176.843 176.600 0.009 0.000 1.047 107 K CA 1.090 57.391 56.287 0.023 0.000 0.943 107 K CB -0.044 32.473 32.500 0.027 0.000 0.725 107 K HN 0.339 nan 8.250 nan 0.000 0.439 108 K N 1.960 122.365 120.400 0.009 0.000 2.382 108 K HA -0.054 4.266 4.320 -0.000 0.000 0.286 108 K C 0.837 177.432 176.600 -0.010 0.000 1.062 108 K CA 0.021 56.309 56.287 0.002 0.000 1.000 108 K CB 0.661 33.164 32.500 0.005 0.000 0.954 108 K HN 0.043 nan 8.250 nan 0.000 0.470 109 Q N 3.068 122.858 119.800 -0.017 0.000 2.050 109 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 109 Q C 1.292 177.272 176.000 -0.033 0.000 0.980 109 Q CA 2.426 58.209 55.803 -0.034 0.000 0.840 109 Q CB 0.042 28.761 28.738 -0.031 0.000 0.898 109 Q HN 0.748 nan 8.270 nan 0.000 0.424 110 D N -0.911 119.479 120.400 -0.018 0.000 2.123 110 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 110 D C 1.785 178.081 176.300 -0.007 0.000 0.992 110 D CA 1.529 55.523 54.000 -0.011 0.000 0.833 110 D CB -0.690 40.108 40.800 -0.003 0.000 0.954 110 D HN 0.266 nan 8.370 nan 0.000 0.455 111 V N 0.650 120.561 119.914 -0.004 0.000 2.379 111 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 111 V C 2.725 178.822 176.094 0.006 0.000 1.044 111 V CA 1.734 64.035 62.300 0.002 0.000 1.036 111 V CB -0.681 31.144 31.823 0.004 0.000 0.664 111 V HN 0.224 nan 8.190 nan 0.000 0.453 112 K N 0.228 120.626 120.400 -0.003 0.000 2.002 112 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 112 K C 2.157 178.759 176.600 0.003 0.000 1.048 112 K CA 1.912 58.201 56.287 0.003 0.000 0.930 112 K CB -0.152 32.304 32.500 -0.073 0.000 0.714 112 K HN 0.542 nan 8.250 nan 0.000 0.438 113 E N 0.428 120.592 120.200 -0.059 0.000 2.058 113 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 113 E C 2.220 178.834 176.600 0.025 0.000 0.997 113 E CA 1.686 58.060 56.400 -0.044 0.000 0.801 113 E CB -0.081 29.596 29.700 -0.038 0.000 0.746 113 E HN 0.434 nan 8.360 nan 0.000 0.450 114 Q N 0.345 120.154 119.800 0.015 0.000 2.030 114 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 114 Q C 2.271 178.269 176.000 -0.004 0.000 0.986 114 Q CA 1.617 57.425 55.803 0.009 0.000 0.843 114 Q CB -0.067 28.677 28.738 0.010 0.000 0.904 114 Q HN 0.186 nan 8.270 nan 0.000 0.420 115 M N -0.328 119.274 119.600 0.004 0.000 2.073 115 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 115 M C 2.070 178.294 176.300 -0.126 0.000 1.070 115 M CA 1.616 56.876 55.300 -0.067 0.000 1.103 115 M CB -0.861 31.701 32.600 -0.064 0.000 1.321 115 M HN 0.291 nan 8.290 nan 0.000 0.405 116 F N 0.810 120.629 119.950 -0.217 0.000 2.091 116 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 116 F C 2.461 178.189 175.800 -0.121 0.000 1.103 116 F CA 1.692 59.598 58.000 -0.157 0.000 1.228 116 F CB -1.139 37.737 39.000 -0.206 0.000 0.984 116 F HN 0.333 nan 8.300 nan 0.000 0.477 117 N N 0.599 119.331 118.700 0.054 0.000 2.104 117 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 117 N C 1.727 177.073 175.510 -0.273 0.000 1.024 117 N CA 1.694 54.712 53.050 -0.053 0.000 0.853 117 N CB -0.161 38.299 38.487 -0.045 0.000 1.008 117 N HN 0.430 nan 8.380 nan 0.000 0.424 118 E N 0.277 120.267 120.200 -0.349 0.000 2.047 118 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 118 E C 2.259 178.598 176.600 -0.436 0.000 0.987 118 E CA 0.699 56.712 56.400 -0.645 0.000 0.799 118 E CB -0.102 29.462 29.700 -0.227 0.000 0.752 118 E HN 0.323 nan 8.360 nan 0.000 0.449 119 L N 0.700 121.750 121.223 -0.288 0.000 2.012 119 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 119 L C 2.497 179.416 176.870 0.082 0.000 1.073 119 L CA 1.062 55.778 54.840 -0.207 0.000 0.748 119 L CB -0.385 41.177 42.059 -0.828 0.000 0.891 119 L HN 0.149 nan 8.230 nan 0.000 0.431 120 L N -1.182 120.088 121.223 0.078 0.000 2.093 120 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 120 L C 2.509 179.416 176.870 0.063 0.000 1.085 120 L CA 1.436 56.391 54.840 0.192 0.000 0.755 120 L CB -0.725 41.452 42.059 0.196 0.000 0.904 120 L HN 0.250 nan 8.230 nan 0.000 0.435 121 T N -1.857 112.632 114.554 -0.110 0.000 2.894 121 T HA -0.068 4.282 4.350 -0.000 0.000 0.258 121 T C 1.575 176.311 174.700 0.059 0.000 1.043 121 T CA 1.103 63.137 62.100 -0.110 0.000 1.141 121 T CB -0.165 68.532 68.868 -0.284 0.000 0.873 121 T HN 0.318 nan 8.240 nan 0.000 0.449 122 Y N 0.737 121.071 120.300 0.057 0.000 2.479 122 Y HA 0.245 4.795 4.550 0.000 0.000 0.283 122 Y C 2.219 178.182 175.900 0.105 0.000 1.109 122 Y CA -0.290 57.848 58.100 0.064 0.000 1.239 122 Y CB 0.102 38.600 38.460 0.063 0.000 1.108 122 Y HN 0.113 nan 8.280 nan 0.000 0.548 123 N N 0.390 119.220 118.700 0.217 0.000 2.508 123 N HA 0.060 4.800 4.740 -0.000 0.000 0.186 123 N C 1.905 177.349 175.510 -0.112 0.000 1.034 123 N CA 1.045 54.188 53.050 0.156 0.000 0.885 123 N CB -0.683 37.948 38.487 0.239 0.000 1.135 123 N HN 0.185 nan 8.380 nan 0.000 0.435 124 A N 1.821 124.555 122.820 -0.143 0.000 1.927 124 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 124 A C -0.367 177.095 177.584 -0.203 0.000 1.185 124 A CA 1.696 53.540 52.037 -0.322 0.000 0.639 124 A CB -1.627 17.434 19.000 0.101 0.000 0.820 124 A HN 0.219 nan 8.150 nan 0.000 0.451 125 P HA -0.164 nan 4.420 nan 0.000 0.218 125 P C 1.062 178.238 177.300 -0.207 0.000 1.148 125 P CA 1.435 64.439 63.100 -0.161 0.000 0.822 125 P CB -0.220 31.341 31.700 -0.232 0.000 0.784 126 H N -1.454 117.574 119.070 -0.071 0.000 2.395 126 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 126 H C 1.921 177.166 175.328 -0.139 0.000 1.070 126 H CA 0.872 56.872 56.048 -0.080 0.000 1.356 126 H CB -0.845 28.876 29.762 -0.068 0.000 1.401 126 H HN 0.073 nan 8.280 nan 0.000 0.524 127 L N 0.601 121.749 121.223 -0.125 0.000 2.046 127 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 127 L C 2.136 178.895 176.870 -0.184 0.000 1.077 127 L CA 1.320 56.045 54.840 -0.192 0.000 0.747 127 L CB -0.459 41.384 42.059 -0.360 0.000 0.896 127 L HN 0.033 nan 8.230 nan 0.000 0.432 128 M N -1.064 118.412 119.600 -0.206 0.000 2.108 128 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 128 M C 2.366 178.409 176.300 -0.428 0.000 1.066 128 M CA 1.613 56.706 55.300 -0.345 0.000 1.107 128 M CB -1.367 30.997 32.600 -0.392 0.000 1.356 128 M HN 0.369 nan 8.290 nan 0.000 0.406 129 Q N 0.862 120.537 119.800 -0.208 0.000 2.079 129 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 129 Q C 1.507 177.475 176.000 -0.054 0.000 0.974 129 Q CA 1.673 57.449 55.803 -0.045 0.000 0.840 129 Q CB -0.163 28.620 28.738 0.075 0.000 0.898 129 Q HN 0.405 nan 8.270 nan 0.000 0.430 130 D N -0.734 119.627 120.400 -0.066 0.000 2.144 130 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 130 D C 1.535 177.791 176.300 -0.074 0.000 0.984 130 D CA 0.647 54.614 54.000 -0.055 0.000 0.834 130 D CB -0.028 40.732 40.800 -0.066 0.000 0.955 130 D HN 0.199 nan 8.370 nan 0.000 0.465 131 L N 1.057 122.183 121.223 -0.163 0.000 2.056 131 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 131 L C 1.971 178.734 176.870 -0.178 0.000 1.078 131 L CA 1.486 56.194 54.840 -0.219 0.000 0.749 131 L CB -0.979 40.830 42.059 -0.417 0.000 0.901 131 L HN -0.026 nan 8.230 nan 0.000 0.433 132 D N -1.036 119.242 120.400 -0.203 0.000 2.084 132 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 132 D C 1.906 178.179 176.300 -0.045 0.000 0.990 132 D CA 1.784 55.714 54.000 -0.117 0.000 0.826 132 D CB 0.207 40.993 40.800 -0.024 0.000 0.971 132 D HN 0.240 nan 8.370 nan 0.000 0.453 133 T N -0.476 114.069 114.554 -0.016 0.000 2.684 133 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 133 T C 1.741 176.435 174.700 -0.011 0.000 1.036 133 T CA 1.418 63.515 62.100 -0.005 0.000 1.148 133 T CB -0.718 68.157 68.868 0.012 0.000 0.863 133 T HN 0.267 nan 8.240 nan 0.000 0.436 134 Y N 1.603 121.837 120.300 -0.110 0.000 2.097 134 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 134 Y C 2.207 178.030 175.900 -0.128 0.000 1.152 134 Y CA 1.195 59.222 58.100 -0.121 0.000 1.136 134 Y CB -0.602 37.776 38.460 -0.137 0.000 0.975 134 Y HN 0.105 nan 8.280 nan 0.000 0.498 135 L N 0.105 121.275 121.223 -0.088 0.000 2.017 135 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 135 L C 1.862 178.621 176.870 -0.184 0.000 1.073 135 L CA 1.935 56.675 54.840 -0.166 0.000 0.745 135 L CB -1.252 40.731 42.059 -0.128 0.000 0.894 135 L HN 0.613 nan 8.230 nan 0.000 0.432 136 G N -1.268 107.455 108.800 -0.130 0.000 2.591 136 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.298 136 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.298 136 G C 0.776 175.622 174.900 -0.091 0.000 1.195 136 G CA 0.186 45.223 45.100 -0.105 0.000 0.989 136 G HN 0.987 nan 8.290 nan 0.000 0.551 137 G N 0.348 109.094 108.800 -0.090 0.000 3.337 137 G HA2 0.467 4.427 3.960 -0.000 0.000 0.246 137 G HA3 0.467 4.427 3.960 -0.000 0.000 0.246 137 G C 0.805 175.652 174.900 -0.089 0.000 1.131 137 G CA 0.580 45.633 45.100 -0.078 0.000 0.773 137 G HN 0.652 nan 8.290 nan 0.000 0.544 138 R N 0.130 120.566 120.500 -0.106 0.000 2.726 138 R HA 0.234 4.574 4.340 -0.000 0.000 0.272 138 R C 0.772 176.995 176.300 -0.129 0.000 1.097 138 R CA -0.421 55.620 56.100 -0.098 0.000 1.198 138 R CB 0.650 30.890 30.300 -0.099 0.000 1.114 138 R HN 0.036 nan 8.270 nan 0.000 0.550 139 E N 0.417 120.530 120.200 -0.144 0.000 2.086 139 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 139 E C -0.026 176.257 176.600 -0.528 0.000 0.975 139 E CA 1.103 57.278 56.400 -0.375 0.000 0.813 139 E CB 0.154 29.611 29.700 -0.406 0.000 0.768 139 E HN 0.406 nan 8.360 nan 0.000 0.457 140 W N -0.537 120.756 121.300 -0.011 0.000 2.962 140 W HA 0.371 5.031 4.660 -0.000 0.000 0.341 140 W C 1.184 177.685 176.519 -0.030 0.000 1.155 140 W CA -0.752 56.593 57.345 0.000 0.000 1.165 140 W CB 0.476 29.942 29.460 0.010 0.000 1.435 140 W HN -0.247 nan 8.180 nan 0.000 0.546 141 L N 1.197 122.573 121.223 0.255 0.000 2.042 141 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 141 L C 0.304 177.269 176.870 0.158 0.000 1.076 141 L CA 1.441 56.385 54.840 0.174 0.000 0.749 141 L CB -0.413 41.744 42.059 0.163 0.000 0.893 141 L HN 0.261 nan 8.230 nan 0.000 0.432 142 I N -0.894 119.755 120.570 0.131 0.000 2.436 142 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 142 I C 0.688 176.838 176.117 0.056 0.000 1.010 142 I CA -0.107 61.237 61.300 0.073 0.000 1.098 142 I CB 1.221 39.256 38.000 0.058 0.000 1.266 142 I HN 0.168 nan 8.210 nan 0.000 0.434 143 G N 5.533 114.352 108.800 0.031 0.000 2.575 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 143 G C 0.529 175.488 174.900 0.098 0.000 1.264 143 G CA 0.189 45.312 45.100 0.038 0.000 0.935 143 G HN 0.587 nan 8.290 nan 0.000 0.568 144 N N 0.834 119.586 118.700 0.088 0.000 2.236 144 N HA 0.235 4.975 4.740 -0.000 0.000 0.196 144 N C 0.675 176.296 175.510 0.186 0.000 1.114 144 N CA 1.069 54.216 53.050 0.162 0.000 0.859 144 N CB 0.532 39.078 38.487 0.098 0.000 0.982 144 N HN 0.992 nan 8.380 nan 0.000 0.493 145 S N -1.374 114.294 115.700 -0.053 0.000 2.661 145 S HA 0.362 4.832 4.470 -0.000 0.000 0.285 145 S C -0.357 173.660 174.600 -0.970 0.000 1.138 145 S CA -0.763 57.174 58.200 -0.438 0.000 0.855 145 S CB 2.203 65.264 63.200 -0.232 0.000 1.136 145 S HN -0.156 nan 8.310 nan 0.000 0.484 146 V N 2.647 121.667 119.914 -1.490 0.000 2.673 146 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 146 V C 0.331 175.984 176.094 -0.734 0.000 1.046 146 V CA 1.140 62.591 62.300 -1.415 0.000 1.126 146 V CB 0.432 31.406 31.823 -1.415 0.000 0.934 146 V HN 1.297 nan 8.190 nan 0.000 0.487 147 T N 4.482 118.711 114.554 -0.542 0.000 2.888 147 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 147 T C 0.760 175.152 174.700 -0.512 0.000 1.063 147 T CA -0.204 61.641 62.100 -0.425 0.000 1.010 147 T CB 1.396 70.103 68.868 -0.267 0.000 1.214 147 T HN 0.891 nan 8.240 nan 0.000 0.533 148 W N 0.251 121.215 121.300 -0.561 0.000 2.721 148 W HA 0.221 4.881 4.660 0.000 0.000 0.245 148 W C 1.372 177.817 176.519 -0.122 0.000 1.276 148 W CA 0.397 57.445 57.345 -0.495 0.000 1.342 148 W CB -1.515 27.735 29.460 -0.351 0.000 1.135 148 W HN 0.795 nan 8.180 nan 0.000 0.654 149 A N 1.718 124.243 122.820 -0.492 0.000 1.930 149 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 149 A C 1.857 179.491 177.584 0.083 0.000 1.175 149 A CA 1.870 53.731 52.037 -0.294 0.000 0.627 149 A CB -0.780 18.043 19.000 -0.294 0.000 0.815 149 A HN 0.160 nan 8.150 nan 0.000 0.443 150 D N -0.608 119.864 120.400 0.119 0.000 2.117 150 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 150 D C 1.639 178.272 176.300 0.555 0.000 0.982 150 D CA 1.019 55.254 54.000 0.391 0.000 0.828 150 D CB -0.352 40.704 40.800 0.427 0.000 0.967 150 D HN 0.382 nan 8.370 nan 0.000 0.464 151 F N 0.569 120.668 119.950 0.248 0.000 2.095 151 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 151 F C 2.410 178.312 175.800 0.171 0.000 1.104 151 F CA 0.395 58.551 58.000 0.259 0.000 1.232 151 F CB -1.350 37.810 39.000 0.267 0.000 0.987 151 F HN 0.011 nan 8.300 nan 0.000 0.475 152 Y N -0.286 120.160 120.300 0.244 0.000 2.200 152 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 152 Y C 2.546 178.521 175.900 0.124 0.000 1.137 152 Y CA 1.336 59.502 58.100 0.109 0.000 1.163 152 Y CB -0.915 37.582 38.460 0.061 0.000 0.988 152 Y HN 0.280 nan 8.280 nan 0.000 0.518 153 W N 1.198 122.536 121.300 0.064 0.000 2.335 153 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 153 W C 1.983 178.512 176.519 0.017 0.000 1.213 153 W CA 2.088 59.439 57.345 0.009 0.000 1.274 153 W CB -0.399 29.103 29.460 0.070 0.000 1.148 153 W HN 0.149 nan 8.180 nan 0.000 0.498 154 E N 1.164 121.162 120.200 -0.337 0.000 2.110 154 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 154 E C 2.155 178.555 176.600 -0.334 0.000 0.988 154 E CA 1.821 57.971 56.400 -0.417 0.000 0.804 154 E CB -0.651 29.066 29.700 0.027 0.000 0.745 154 E HN 0.464 nan 8.360 nan 0.000 0.458 155 I N 0.139 120.550 120.570 -0.265 0.000 2.202 155 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 155 I C 2.743 178.673 176.117 -0.312 0.000 1.091 155 I CA 0.823 61.948 61.300 -0.292 0.000 1.368 155 I CB -0.295 37.497 38.000 -0.347 0.000 1.058 155 I HN 0.188 nan 8.210 nan 0.000 0.410 156 C N 0.512 119.563 119.300 -0.415 0.000 2.432 156 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 156 C C 3.340 178.172 174.990 -0.263 0.000 1.249 156 C CA 1.395 60.214 59.018 -0.333 0.000 1.725 156 C CB -1.109 26.429 27.740 -0.337 0.000 2.028 156 C HN 0.651 nan 8.230 nan 0.000 0.477 157 S N 0.444 115.846 115.700 -0.496 0.000 2.383 157 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 157 S C 1.570 176.001 174.600 -0.281 0.000 1.030 157 S CA 2.261 60.139 58.200 -0.536 0.000 1.002 157 S CB -1.112 61.328 63.200 -1.266 0.000 0.829 157 S HN 0.624 nan 8.310 nan 0.000 0.467 158 T N 2.226 116.624 114.554 -0.259 0.000 2.652 158 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 158 T C 2.015 176.674 174.700 -0.068 0.000 1.039 158 T CA 2.118 64.137 62.100 -0.134 0.000 1.153 158 T CB -1.092 67.718 68.868 -0.096 0.000 0.863 158 T HN 0.601 nan 8.240 nan 0.000 0.428 159 T N 2.286 116.812 114.554 -0.046 0.000 2.746 159 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 159 T C 2.003 176.806 174.700 0.173 0.000 1.039 159 T CA 0.881 63.016 62.100 0.060 0.000 1.142 159 T CB -0.458 68.449 68.868 0.065 0.000 0.866 159 T HN 0.243 nan 8.240 nan 0.000 0.444 160 L N 0.454 121.741 121.223 0.107 0.000 2.083 160 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 160 L C 2.377 179.351 176.870 0.173 0.000 1.083 160 L CA 1.100 56.040 54.840 0.167 0.000 0.752 160 L CB -0.594 41.552 42.059 0.146 0.000 0.899 160 L HN 0.257 nan 8.230 nan 0.000 0.433 161 L N -1.099 120.166 121.223 0.070 0.000 2.362 161 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 161 L C 2.401 179.274 176.870 0.005 0.000 1.134 161 L CA 0.309 55.173 54.840 0.041 0.000 0.807 161 L CB -0.352 41.706 42.059 -0.003 0.000 0.927 161 L HN 0.073 nan 8.230 nan 0.000 0.447 162 V N -0.645 119.242 119.914 -0.046 0.000 2.358 162 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 162 V C 1.977 177.883 176.094 -0.314 0.000 1.047 162 V CA 1.942 64.095 62.300 -0.244 0.000 1.035 162 V CB -0.451 31.098 31.823 -0.456 0.000 0.658 162 V HN 0.303 nan 8.190 nan 0.000 0.452 163 F N -0.269 119.710 119.950 0.048 0.000 2.530 163 F HA 0.232 4.759 4.527 0.000 0.000 0.292 163 F C 1.400 177.240 175.800 0.066 0.000 1.109 163 F CA 0.527 58.569 58.000 0.069 0.000 1.450 163 F CB 0.310 39.385 39.000 0.126 0.000 1.114 163 F HN -0.012 nan 8.300 nan 0.000 0.560 164 K N 0.596 121.128 120.400 0.220 0.000 2.814 164 K HA 0.273 4.593 4.320 -0.000 0.000 0.205 164 K C -2.505 174.157 176.600 0.104 0.000 1.093 164 K CA -1.536 54.844 56.287 0.154 0.000 1.035 164 K CB 1.020 33.624 32.500 0.174 0.000 1.220 164 K HN -0.202 nan 8.250 nan 0.000 0.576 165 P HA -0.169 nan 4.420 nan 0.000 0.219 165 P C 0.310 177.642 177.300 0.053 0.000 1.146 165 P CA 1.129 64.256 63.100 0.044 0.000 0.808 165 P CB 0.150 31.864 31.700 0.022 0.000 0.779 166 D N -1.249 119.188 120.400 0.061 0.000 2.328 166 D HA -0.043 4.597 4.640 -0.000 0.000 0.226 166 D C 1.584 177.934 176.300 0.083 0.000 1.066 166 D CA -0.072 53.965 54.000 0.061 0.000 0.861 166 D CB -0.932 39.897 40.800 0.049 0.000 0.912 166 D HN 0.031 nan 8.370 nan 0.000 0.521 167 L N -0.093 121.192 121.223 0.104 0.000 2.127 167 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 167 L C 1.621 178.607 176.870 0.193 0.000 1.089 167 L CA 1.585 56.506 54.840 0.136 0.000 0.757 167 L CB -0.135 42.009 42.059 0.141 0.000 0.899 167 L HN 0.154 nan 8.230 nan 0.000 0.434 168 L N -1.312 120.022 121.223 0.185 0.000 2.769 168 L HA 0.133 4.473 4.340 -0.000 0.000 0.240 168 L C 1.206 178.172 176.870 0.160 0.000 1.163 168 L CA -0.316 54.673 54.840 0.249 0.000 0.962 168 L CB -0.253 41.950 42.059 0.240 0.000 1.258 168 L HN 0.066 nan 8.230 nan 0.000 0.513 169 D N 0.893 121.348 120.400 0.091 0.000 2.182 169 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 169 D C 1.335 177.617 176.300 -0.029 0.000 0.986 169 D CA 1.254 55.273 54.000 0.032 0.000 0.847 169 D CB 0.054 40.866 40.800 0.021 0.000 0.942 169 D HN 0.304 nan 8.370 nan 0.000 0.467 170 N N 0.175 118.804 118.700 -0.118 0.000 2.268 170 N HA -0.028 4.712 4.740 -0.000 0.000 0.204 170 N C -0.172 175.020 175.510 -0.530 0.000 1.124 170 N CA 0.150 53.015 53.050 -0.309 0.000 0.838 170 N CB 0.475 38.746 38.487 -0.359 0.000 0.994 170 N HN 0.325 nan 8.380 nan 0.000 0.489 171 H N 0.188 119.277 119.070 0.031 0.000 2.386 171 H HA 0.200 4.756 4.556 -0.000 0.000 0.232 171 H C -1.521 173.832 175.328 0.042 0.000 1.416 171 H CA -1.304 54.762 56.048 0.031 0.000 1.285 171 H CB 1.285 31.074 29.762 0.046 0.000 1.625 171 H HN 0.075 nan 8.280 nan 0.000 0.521 172 P HA -0.168 nan 4.420 nan 0.000 0.216 172 P C 1.466 178.808 177.300 0.070 0.000 1.150 172 P CA 1.028 64.168 63.100 0.067 0.000 0.843 172 P CB 0.436 32.152 31.700 0.026 0.000 0.787 173 R N -0.643 119.891 120.500 0.058 0.000 2.152 173 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 173 R C 2.536 178.861 176.300 0.042 0.000 1.117 173 R CA 0.853 56.968 56.100 0.025 0.000 0.981 173 R CB -0.663 29.634 30.300 -0.006 0.000 0.870 173 R HN 0.265 nan 8.270 nan 0.000 0.451 174 L N -0.330 120.949 121.223 0.094 0.000 2.209 174 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 174 L C 2.165 179.246 176.870 0.352 0.000 1.094 174 L CA 0.472 55.409 54.840 0.163 0.000 0.790 174 L CB -0.147 41.990 42.059 0.130 0.000 0.932 174 L HN 0.002 nan 8.230 nan 0.000 0.447 175 V N -0.391 119.667 119.914 0.241 0.000 2.307 175 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 175 V C 2.553 178.736 176.094 0.149 0.000 1.045 175 V CA 2.328 64.742 62.300 0.191 0.000 1.024 175 V CB -0.667 31.233 31.823 0.129 0.000 0.651 175 V HN 0.456 nan 8.190 nan 0.000 0.449 176 T N 0.632 115.247 114.554 0.102 0.000 2.759 176 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 176 T C 1.874 176.606 174.700 0.054 0.000 1.042 176 T CA 1.808 63.938 62.100 0.050 0.000 1.140 176 T CB -0.343 68.525 68.868 -0.001 0.000 0.864 176 T HN 0.288 nan 8.240 nan 0.000 0.455 177 L N 1.197 122.485 121.223 0.110 0.000 2.056 177 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 177 L C 2.427 179.471 176.870 0.290 0.000 1.078 177 L CA 1.619 56.550 54.840 0.152 0.000 0.749 177 L CB -0.533 41.642 42.059 0.193 0.000 0.901 177 L HN 0.059 nan 8.230 nan 0.000 0.433 178 R N -0.240 120.472 120.500 0.353 0.000 2.080 178 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 178 R C 2.288 178.682 176.300 0.157 0.000 1.137 178 R CA 2.069 58.298 56.100 0.215 0.000 0.943 178 R CB -0.411 29.952 30.300 0.105 0.000 0.846 178 R HN 0.365 nan 8.270 nan 0.000 0.431 179 K N 0.527 120.998 120.400 0.119 0.000 2.113 179 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 179 K C 2.127 178.787 176.600 0.100 0.000 1.047 179 K CA 1.350 57.688 56.287 0.086 0.000 0.928 179 K CB -0.109 32.426 32.500 0.058 0.000 0.716 179 K HN 0.115 nan 8.250 nan 0.000 0.446 180 K N 0.783 121.240 120.400 0.094 0.000 2.057 180 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 180 K C 2.006 178.775 176.600 0.282 0.000 1.050 180 K CA 0.894 57.234 56.287 0.088 0.000 0.935 180 K CB 0.125 32.532 32.500 -0.155 0.000 0.715 180 K HN -0.072 nan 8.250 nan 0.000 0.439 181 V N 1.422 121.551 119.914 0.359 0.000 2.295 181 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 181 V C 2.055 178.307 176.094 0.262 0.000 1.049 181 V CA 1.724 64.293 62.300 0.450 0.000 1.024 181 V CB -0.427 31.683 31.823 0.479 0.000 0.648 181 V HN 0.398 nan 8.190 nan 0.000 0.447 182 Q N -0.254 119.652 119.800 0.176 0.000 2.364 182 Q HA -0.067 4.273 4.340 -0.000 0.000 0.209 182 Q C 2.171 178.222 176.000 0.084 0.000 0.977 182 Q CA 1.385 57.242 55.803 0.091 0.000 0.885 182 Q CB -0.303 28.475 28.738 0.067 0.000 0.941 182 Q HN 0.686 nan 8.270 nan 0.000 0.464 183 A N 0.545 123.442 122.820 0.127 0.000 2.123 183 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 183 A C 0.907 178.576 177.584 0.142 0.000 1.152 183 A CA -0.124 51.983 52.037 0.116 0.000 0.728 183 A CB -0.063 19.007 19.000 0.117 0.000 0.814 183 A HN 0.231 nan 8.150 nan 0.000 0.464 184 I N 1.247 121.937 120.570 0.200 0.000 2.742 184 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 184 I C -1.379 174.822 176.117 0.139 0.000 1.186 184 I CA -1.192 60.245 61.300 0.228 0.000 1.417 184 I CB 0.772 38.982 38.000 0.350 0.000 1.377 184 I HN 0.107 nan 8.210 nan 0.000 0.556 185 P HA -0.300 nan 4.420 nan 0.000 0.217 185 P C 1.414 178.742 177.300 0.046 0.000 1.162 185 P CA 1.867 65.003 63.100 0.060 0.000 0.901 185 P CB 0.176 31.902 31.700 0.042 0.000 0.793 186 A N -1.128 121.717 122.820 0.042 0.000 1.972 186 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 186 A C 2.322 179.931 177.584 0.040 0.000 1.169 186 A CA 1.836 53.896 52.037 0.038 0.000 0.635 186 A CB -1.588 17.411 19.000 -0.001 0.000 0.810 186 A HN 0.073 nan 8.150 nan 0.000 0.446 187 V N -0.417 119.501 119.914 0.008 0.000 2.302 187 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 187 V C 3.047 179.081 176.094 -0.101 0.000 1.036 187 V CA 1.641 63.842 62.300 -0.165 0.000 1.020 187 V CB -1.273 30.391 31.823 -0.265 0.000 0.657 187 V HN 0.585 nan 8.190 nan 0.000 0.453 188 A N 0.815 123.618 122.820 -0.028 0.000 1.917 188 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 188 A C 2.063 179.634 177.584 -0.021 0.000 1.182 188 A CA 2.635 54.660 52.037 -0.020 0.000 0.633 188 A CB -0.969 18.039 19.000 0.012 0.000 0.819 188 A HN 0.631 nan 8.150 nan 0.000 0.448 189 N N -1.152 117.557 118.700 0.015 0.000 2.120 189 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 189 N C 1.657 177.202 175.510 0.058 0.000 1.024 189 N CA 1.888 54.958 53.050 0.033 0.000 0.852 189 N CB -0.419 38.104 38.487 0.060 0.000 1.003 189 N HN 0.734 nan 8.380 nan 0.000 0.424 190 W N 0.876 122.119 121.300 -0.095 0.000 2.381 190 W HA -0.096 4.564 4.660 -0.000 0.000 0.301 190 W C 1.550 178.014 176.519 -0.092 0.000 1.205 190 W CA 0.771 58.060 57.345 -0.093 0.000 1.285 190 W CB -0.311 29.058 29.460 -0.152 0.000 1.133 190 W HN 0.090 nan 8.180 nan 0.000 0.521 191 I N 1.185 121.578 120.570 -0.296 0.000 2.286 191 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 191 I C 2.443 178.384 176.117 -0.294 0.000 1.115 191 I CA 1.673 62.774 61.300 -0.332 0.000 1.392 191 I CB -0.519 37.384 38.000 -0.163 0.000 1.065 191 I HN -0.101 nan 8.210 nan 0.000 0.418 192 K N 1.711 121.988 120.400 -0.205 0.000 2.062 192 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 192 K C 2.171 178.655 176.600 -0.194 0.000 1.051 192 K CA 1.452 57.647 56.287 -0.154 0.000 0.941 192 K CB -0.123 32.325 32.500 -0.087 0.000 0.719 192 K HN 0.334 nan 8.250 nan 0.000 0.440 193 R N 0.805 121.160 120.500 -0.241 0.000 2.223 193 R HA 0.074 4.414 4.340 -0.000 0.000 0.198 193 R C 0.534 176.601 176.300 -0.387 0.000 0.984 193 R CA -0.232 55.732 56.100 -0.227 0.000 1.018 193 R CB -0.400 29.842 30.300 -0.096 0.000 0.945 193 R HN 0.027 nan 8.270 nan 0.000 0.479 194 R N 2.233 122.270 120.500 -0.773 0.000 2.756 194 R HA 0.143 4.483 4.340 -0.000 0.000 0.264 194 R C -2.320 173.732 176.300 -0.413 0.000 1.026 194 R CA -1.358 54.144 56.100 -0.998 0.000 1.121 194 R CB -0.269 29.179 30.300 -1.420 0.000 0.999 194 R HN -0.053 nan 8.270 nan 0.000 0.449 195 P HA -0.015 nan 4.420 nan 0.000 0.264 195 P C -0.913 176.328 177.300 -0.099 0.000 1.193 195 P CA 0.281 63.320 63.100 -0.102 0.000 0.763 195 P CB 0.511 32.203 31.700 -0.014 0.000 0.810 196 Q N 2.203 121.952 119.800 -0.085 0.000 2.377 196 Q HA 0.252 4.592 4.340 -0.000 0.000 0.249 196 Q C 0.338 176.309 176.000 -0.047 0.000 1.005 196 Q CA 0.105 55.863 55.803 -0.075 0.000 0.912 196 Q CB 0.398 29.089 28.738 -0.078 0.000 1.223 196 Q HN 0.483 nan 8.270 nan 0.000 0.459 197 T N -2.018 112.516 114.554 -0.033 0.000 2.942 197 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 197 T C 0.971 175.650 174.700 -0.034 0.000 1.044 197 T CA -0.947 61.139 62.100 -0.024 0.000 1.023 197 T CB 2.343 71.211 68.868 0.001 0.000 1.123 197 T HN 0.430 nan 8.240 nan 0.000 0.512 198 K N -0.017 120.359 120.400 -0.040 0.000 2.026 198 K HA 0.072 4.392 4.320 -0.000 0.000 0.208 198 K C 0.430 177.005 176.600 -0.041 0.000 1.048 198 K CA 0.944 57.194 56.287 -0.062 0.000 0.929 198 K CB -0.167 32.291 32.500 -0.070 0.000 0.713 198 K HN 0.594 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.221 121.223 -0.003 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.850 54.840 0.017 0.000 0.813 199 L CB 0.000 42.085 42.059 0.043 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502