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 2ipb_1_A DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKINPKDTPE TWNMLQNLLK MGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHDAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.250 176.300 -0.084 0.000 1.140 23 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 23 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 24 Q N 4.808 124.549 119.800 -0.098 0.000 2.333 24 Q HA 0.711 5.051 4.340 0.001 0.000 0.267 24 Q C -2.571 173.331 176.000 -0.163 0.000 1.012 24 Q CA -1.793 53.958 55.803 -0.087 0.000 0.824 24 Q CB 2.362 31.087 28.738 -0.022 0.000 1.290 24 Q HN 0.610 nan 8.270 nan 0.000 0.449 25 P HA -0.076 nan 4.420 nan 0.000 0.264 25 P C -0.059 177.191 177.300 -0.083 0.000 1.183 25 P CA 0.210 63.192 63.100 -0.198 0.000 0.763 25 P CB 0.307 31.979 31.700 -0.046 0.000 0.807 26 F N 1.300 121.243 119.950 -0.012 0.000 2.202 26 F HA -0.110 4.417 4.527 0.001 0.000 0.301 26 F C 1.714 177.588 175.800 0.122 0.000 1.082 26 F CA 1.670 59.704 58.000 0.056 0.000 1.313 26 F CB -0.986 38.065 39.000 0.085 0.000 1.024 26 F HN 0.563 nan 8.300 nan 0.000 0.495 27 H N -4.413 114.829 119.070 0.286 0.000 2.902 27 H HA 0.517 5.073 4.556 0.001 0.000 0.297 27 H C -0.507 174.958 175.328 0.228 0.000 1.406 27 H CA -1.488 54.684 56.048 0.208 0.000 1.134 27 H CB 0.395 30.257 29.762 0.165 0.000 1.833 27 H HN -0.182 nan 8.280 nan 0.000 0.527 28 S N -0.534 115.399 115.700 0.390 0.000 2.672 28 S HA 0.350 4.820 4.470 0.001 0.000 0.276 28 S C -1.888 172.678 174.600 -0.057 0.000 1.207 28 S CA -1.135 57.135 58.200 0.116 0.000 1.002 28 S CB 1.554 64.769 63.200 0.026 0.000 0.998 28 S HN 0.587 nan 8.310 nan 0.000 0.542 29 P HA -0.094 nan 4.420 nan 0.000 0.216 29 P C 0.676 177.846 177.300 -0.217 0.000 1.150 29 P CA 1.292 63.924 63.100 -0.780 0.000 0.843 29 P CB -0.078 31.202 31.700 -0.701 0.000 0.787 30 E N -0.631 119.485 120.200 -0.141 0.000 2.427 30 E HA -0.093 4.257 4.350 0.001 0.000 0.196 30 E C 1.247 177.801 176.600 -0.076 0.000 1.028 30 E CA 0.670 57.022 56.400 -0.081 0.000 0.864 30 E CB -0.530 29.129 29.700 -0.069 0.000 0.813 30 E HN 0.460 nan 8.360 nan 0.000 0.514 31 E N -0.093 120.055 120.200 -0.086 0.000 2.476 31 E HA 0.166 4.516 4.350 0.001 0.000 0.196 31 E C -0.070 176.279 176.600 -0.417 0.000 1.029 31 E CA -0.177 56.086 56.400 -0.228 0.000 0.896 31 E CB 0.645 30.193 29.700 -0.254 0.000 1.012 31 E HN -0.054 nan 8.360 nan 0.000 0.475 32 S N 0.850 116.461 115.700 -0.149 0.000 2.593 32 S HA 0.118 4.588 4.470 0.001 0.000 0.269 32 S C 0.278 174.874 174.600 -0.006 0.000 1.334 32 S CA -0.540 57.659 58.200 -0.002 0.000 1.015 32 S CB 1.162 64.496 63.200 0.224 0.000 0.912 32 S HN -0.039 nan 8.310 nan 0.000 0.541 33 V N 3.639 123.582 119.914 0.048 0.000 2.614 33 V HA 0.099 4.220 4.120 0.001 0.000 0.291 33 V C 0.671 176.900 176.094 0.224 0.000 1.049 33 V CA -0.675 61.688 62.300 0.105 0.000 1.038 33 V CB 0.471 32.349 31.823 0.090 0.000 0.980 33 V HN 0.779 nan 8.190 nan 0.000 0.481 34 N N 3.497 122.297 118.700 0.166 0.000 2.400 34 N HA -0.008 4.732 4.740 0.001 0.000 0.267 34 N C 1.324 176.881 175.510 0.077 0.000 1.208 34 N CA 0.642 53.758 53.050 0.111 0.000 0.951 34 N CB 0.946 39.466 38.487 0.055 0.000 1.227 34 N HN 0.784 nan 8.380 nan 0.000 0.488 35 S N 2.618 118.257 115.700 -0.102 0.000 2.423 35 S HA -0.149 4.321 4.470 0.001 0.000 0.231 35 S C 1.458 175.799 174.600 -0.431 0.000 1.014 35 S CA 0.388 58.226 58.200 -0.603 0.000 0.965 35 S CB -0.162 62.850 63.200 -0.314 0.000 0.785 35 S HN 0.635 nan 8.310 nan 0.000 0.495 36 Q N 0.234 119.944 119.800 -0.151 0.000 2.226 36 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 36 Q C 1.629 177.590 176.000 -0.064 0.000 0.975 36 Q CA 1.118 56.853 55.803 -0.112 0.000 0.866 36 Q CB -0.261 28.357 28.738 -0.199 0.000 0.915 36 Q HN 0.699 nan 8.270 nan 0.000 0.440 37 F N 0.333 120.205 119.950 -0.129 0.000 2.187 37 F HA -0.187 4.341 4.527 0.001 0.000 0.295 37 F C 1.819 177.660 175.800 0.069 0.000 1.091 37 F CA 1.310 59.297 58.000 -0.022 0.000 1.308 37 F CB -0.217 38.808 39.000 0.042 0.000 1.030 37 F HN 0.178 nan 8.300 nan 0.000 0.487 38 Y N -0.694 119.773 120.300 0.278 0.000 2.510 38 Y HA 0.383 4.933 4.550 0.001 0.000 0.273 38 Y C 0.053 176.029 175.900 0.126 0.000 1.119 38 Y CA -0.555 57.675 58.100 0.216 0.000 1.286 38 Y CB -0.857 37.793 38.460 0.317 0.000 1.061 38 Y HN -0.169 nan 8.280 nan 0.000 0.542 39 L N 3.926 125.135 121.223 -0.023 0.000 2.357 39 L HA 0.390 4.731 4.340 0.001 0.000 0.273 39 L C -1.965 174.957 176.870 0.087 0.000 1.080 39 L CA -2.226 52.641 54.840 0.046 0.000 0.803 39 L CB 0.939 42.977 42.059 -0.036 0.000 1.174 39 L HN 0.021 nan 8.230 nan 0.000 0.443 40 P HA 0.277 nan 4.420 nan 0.000 0.276 40 P C -2.685 174.626 177.300 0.018 0.000 1.252 40 P CA -1.502 61.625 63.100 0.046 0.000 0.802 40 P CB -0.107 31.602 31.700 0.015 0.000 1.035 41 P HA 0.188 nan 4.420 nan 0.000 0.272 41 P C -2.358 174.571 177.300 -0.620 0.000 1.230 41 P CA -1.236 61.593 63.100 -0.452 0.000 0.788 41 P CB -1.090 30.500 31.700 -0.182 0.000 0.949 42 P HA 0.229 nan 4.420 nan 0.000 0.274 42 P C -2.248 174.732 177.300 -0.533 0.000 1.231 42 P CA -1.557 60.934 63.100 -1.016 0.000 0.790 42 P CB -1.047 29.910 31.700 -1.238 0.000 0.951 43 P HA 0.121 nan 4.420 nan 0.000 0.268 43 P C 0.409 177.520 177.300 -0.315 0.000 1.204 43 P CA 0.308 63.264 63.100 -0.240 0.000 0.768 43 P CB 0.358 31.995 31.700 -0.106 0.000 0.842 44 G N 1.938 110.571 108.800 -0.278 0.000 2.528 44 G HA2 0.052 4.012 3.960 0.001 0.000 0.289 44 G HA3 0.052 4.012 3.960 0.001 0.000 0.289 44 G C 0.847 175.462 174.900 -0.475 0.000 1.192 44 G CA -0.572 44.307 45.100 -0.367 0.000 0.921 44 G HN 0.368 nan 8.290 nan 0.000 0.512 45 N N 0.338 118.654 118.700 -0.641 0.000 2.519 45 N HA -0.094 4.646 4.740 0.001 0.000 0.186 45 N C 1.469 176.874 175.510 -0.176 0.000 1.062 45 N CA 1.196 53.808 53.050 -0.731 0.000 0.910 45 N CB 0.184 38.339 38.487 -0.554 0.000 0.958 45 N HN 0.704 nan 8.380 nan 0.000 0.445 46 D N -1.429 118.894 120.400 -0.128 0.000 2.367 46 D HA 0.012 4.653 4.640 0.001 0.000 0.207 46 D C -0.232 176.076 176.300 0.014 0.000 1.034 46 D CA -0.072 53.910 54.000 -0.030 0.000 0.861 46 D CB -0.107 40.663 40.800 -0.050 0.000 0.943 46 D HN -0.105 nan 8.370 nan 0.000 0.515 47 D N 1.608 122.019 120.400 0.018 0.000 2.304 47 D HA 0.129 4.769 4.640 0.001 0.000 0.247 47 D C -1.214 175.145 176.300 0.099 0.000 1.089 47 D CA -1.931 52.094 54.000 0.041 0.000 0.910 47 D CB 1.741 42.548 40.800 0.011 0.000 1.199 47 D HN -0.066 nan 8.370 nan 0.000 0.426 48 P HA -0.087 nan 4.420 nan 0.000 0.221 48 P C 0.737 178.111 177.300 0.124 0.000 1.150 48 P CA 0.824 63.977 63.100 0.089 0.000 0.800 48 P CB 0.254 31.988 31.700 0.057 0.000 0.787 49 A N -0.679 122.211 122.820 0.116 0.000 1.969 49 A HA -0.138 4.183 4.320 0.001 0.000 0.218 49 A C 2.042 179.694 177.584 0.112 0.000 1.169 49 A CA 0.910 53.036 52.037 0.148 0.000 0.635 49 A CB -1.703 17.355 19.000 0.096 0.000 0.810 49 A HN 0.122 nan 8.150 nan 0.000 0.445 50 F N 0.631 120.546 119.950 -0.059 0.000 2.234 50 F HA -0.066 4.462 4.527 0.000 0.000 0.299 50 F C 2.336 178.125 175.800 -0.018 0.000 1.087 50 F CA 1.354 59.268 58.000 -0.143 0.000 1.340 50 F CB -0.127 38.741 39.000 -0.220 0.000 1.031 50 F HN 0.098 nan 8.300 nan 0.000 0.500 51 R N -1.215 119.306 120.500 0.034 0.000 2.075 51 R HA -0.218 4.122 4.340 0.001 0.000 0.232 51 R C 2.146 178.491 176.300 0.075 0.000 1.126 51 R CA 1.649 57.769 56.100 0.033 0.000 0.963 51 R CB -1.066 29.302 30.300 0.113 0.000 0.858 51 R HN 0.373 nan 8.270 nan 0.000 0.435 52 Y N 2.643 122.930 120.300 -0.021 0.000 2.097 52 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 52 Y C 1.685 177.595 175.900 0.016 0.000 1.152 52 Y CA 1.459 59.568 58.100 0.015 0.000 1.136 52 Y CB -0.636 37.844 38.460 0.034 0.000 0.975 52 Y HN 0.010 nan 8.280 nan 0.000 0.498 53 D N 0.246 120.519 120.400 -0.212 0.000 2.126 53 D HA -0.249 4.392 4.640 0.001 0.000 0.190 53 D C 2.143 178.456 176.300 0.021 0.000 1.001 53 D CA 2.497 56.379 54.000 -0.198 0.000 0.841 53 D CB -0.344 40.253 40.800 -0.339 0.000 0.949 53 D HN 0.684 nan 8.370 nan 0.000 0.446 54 K N 0.685 121.001 120.400 -0.140 0.000 2.167 54 K HA 0.002 4.322 4.320 0.001 0.000 0.203 54 K C 1.807 178.563 176.600 0.261 0.000 1.052 54 K CA 0.795 57.161 56.287 0.132 0.000 0.956 54 K CB -0.100 32.456 32.500 0.093 0.000 0.735 54 K HN 0.071 nan 8.250 nan 0.000 0.451 55 E N 1.308 121.633 120.200 0.209 0.000 2.051 55 E HA -0.175 4.175 4.350 0.001 0.000 0.192 55 E C 2.233 178.967 176.600 0.223 0.000 0.991 55 E CA 1.320 57.870 56.400 0.251 0.000 0.799 55 E CB -0.198 29.637 29.700 0.226 0.000 0.748 55 E HN 0.519 nan 8.360 nan 0.000 0.449 56 A N 0.948 123.865 122.820 0.162 0.000 1.972 56 A HA -0.208 4.112 4.320 0.001 0.000 0.219 56 A C 2.024 179.667 177.584 0.099 0.000 1.169 56 A CA 1.296 53.399 52.037 0.110 0.000 0.635 56 A CB -0.706 18.270 19.000 -0.040 0.000 0.810 56 A HN 0.387 nan 8.150 nan 0.000 0.446 57 Y N -0.701 119.590 120.300 -0.015 0.000 2.145 57 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 57 Y C 1.843 177.657 175.900 -0.142 0.000 1.145 57 Y CA 1.937 59.955 58.100 -0.137 0.000 1.148 57 Y CB -0.425 37.856 38.460 -0.299 0.000 0.981 57 Y HN 0.257 nan 8.280 nan 0.000 0.507 58 F N 0.446 120.385 119.950 -0.019 0.000 2.259 58 F HA -0.020 4.507 4.527 0.000 0.000 0.298 58 F C 2.363 178.146 175.800 -0.029 0.000 1.088 58 F CA 1.467 59.419 58.000 -0.080 0.000 1.358 58 F CB -0.672 38.321 39.000 -0.011 0.000 1.040 58 F HN -0.042 nan 8.300 nan 0.000 0.505 59 K N 0.407 120.906 120.400 0.165 0.000 2.044 59 K HA -0.139 4.182 4.320 0.001 0.000 0.210 59 K C 2.355 178.995 176.600 0.067 0.000 1.049 59 K CA 1.670 58.023 56.287 0.110 0.000 0.927 59 K CB -0.908 31.661 32.500 0.116 0.000 0.713 59 K HN 0.255 nan 8.250 nan 0.000 0.443 60 G N -1.235 107.579 108.800 0.024 0.000 2.421 60 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 60 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 60 G C 1.418 176.384 174.900 0.110 0.000 1.143 60 G CA 0.701 45.831 45.100 0.050 0.000 0.784 60 G HN 0.421 nan 8.290 nan 0.000 0.541 61 Y N 1.878 122.077 120.300 -0.168 0.000 2.373 61 Y HA 0.234 4.785 4.550 0.001 0.000 0.293 61 Y C 2.752 178.557 175.900 -0.160 0.000 1.129 61 Y CA 0.691 58.683 58.100 -0.180 0.000 1.226 61 Y CB -0.082 38.120 38.460 -0.429 0.000 1.000 61 Y HN 0.223 nan 8.280 nan 0.000 0.549 62 A N 0.682 123.479 122.820 -0.037 0.000 2.125 62 A HA -0.110 4.211 4.320 0.001 0.000 0.219 62 A C 1.820 179.294 177.584 -0.184 0.000 1.156 62 A CA 1.634 53.613 52.037 -0.096 0.000 0.671 62 A CB -1.314 17.689 19.000 0.005 0.000 0.794 62 A HN 0.674 nan 8.150 nan 0.000 0.459 63 I N -3.969 116.504 120.570 -0.161 0.000 3.927 63 I HA 0.313 4.483 4.170 0.001 0.000 0.332 63 I C 0.382 176.326 176.117 -0.288 0.000 1.485 63 I CA -0.620 60.596 61.300 -0.140 0.000 1.131 63 I CB -0.125 37.877 38.000 0.003 0.000 1.092 63 I HN 0.011 nan 8.210 nan 0.000 0.410 64 K N 1.995 121.966 120.400 -0.715 0.000 2.591 64 K HA 0.090 4.411 4.320 0.001 0.000 0.280 64 K C 1.392 177.369 176.600 -1.038 0.000 0.964 64 K CA 1.819 57.143 56.287 -1.605 0.000 1.014 64 K CB 0.146 31.650 32.500 -1.661 0.000 0.877 64 K HN 0.588 nan 8.250 nan 0.000 0.502 65 G N 1.703 109.777 108.800 -1.210 0.000 2.396 65 G HA2 -0.367 3.593 3.960 0.001 0.000 0.242 65 G HA3 -0.367 3.593 3.960 0.001 0.000 0.242 65 G C 0.183 174.969 174.900 -0.190 0.000 1.069 65 G CA 0.532 45.337 45.100 -0.492 0.000 0.633 65 G HN 0.994 nan 8.290 nan 0.000 0.517 66 S N 1.520 117.135 115.700 -0.142 0.000 2.598 66 S HA 0.489 4.959 4.470 0.001 0.000 0.256 66 S C -0.661 173.991 174.600 0.087 0.000 1.350 66 S CA -0.075 58.118 58.200 -0.012 0.000 0.984 66 S CB 1.295 64.492 63.200 -0.006 0.000 0.930 66 S HN 0.152 nan 8.310 nan 0.000 0.577 67 P HA -0.071 nan 4.420 nan 0.000 0.214 67 P C 1.753 179.096 177.300 0.071 0.000 1.163 67 P CA 0.975 64.108 63.100 0.056 0.000 0.883 67 P CB -0.051 31.663 31.700 0.023 0.000 0.788 68 R N -0.459 120.081 120.500 0.068 0.000 2.103 68 R HA -0.175 4.165 4.340 0.001 0.000 0.242 68 R C 2.179 178.530 176.300 0.085 0.000 1.142 68 R CA 1.640 57.773 56.100 0.055 0.000 0.960 68 R CB -1.796 28.535 30.300 0.052 0.000 0.858 68 R HN 0.312 nan 8.270 nan 0.000 0.439 69 W N 1.390 122.659 121.300 -0.052 0.000 2.363 69 W HA -0.212 4.448 4.660 0.000 0.000 0.296 69 W C 1.458 177.949 176.519 -0.047 0.000 1.212 69 W CA 1.928 59.239 57.345 -0.056 0.000 1.260 69 W CB -0.290 29.124 29.460 -0.078 0.000 1.131 69 W HN 0.163 nan 8.180 nan 0.000 0.530 70 K N 0.732 121.244 120.400 0.186 0.000 2.062 70 K HA -0.208 4.112 4.320 0.001 0.000 0.205 70 K C 2.338 178.920 176.600 -0.030 0.000 1.051 70 K CA 1.768 58.105 56.287 0.083 0.000 0.941 70 K CB -0.734 31.828 32.500 0.104 0.000 0.719 70 K HN 0.077 nan 8.250 nan 0.000 0.440 71 Q N -0.327 119.456 119.800 -0.029 0.000 2.082 71 Q HA -0.271 4.070 4.340 0.001 0.000 0.211 71 Q C 1.923 177.850 176.000 -0.122 0.000 1.002 71 Q CA 2.240 57.999 55.803 -0.073 0.000 0.868 71 Q CB -0.327 28.372 28.738 -0.065 0.000 0.931 71 Q HN 0.481 nan 8.270 nan 0.000 0.414 72 A N 0.190 122.912 122.820 -0.164 0.000 1.933 72 A HA -0.118 4.202 4.320 0.001 0.000 0.218 72 A C 2.199 179.643 177.584 -0.232 0.000 1.175 72 A CA 1.624 53.529 52.037 -0.220 0.000 0.628 72 A CB -0.830 17.984 19.000 -0.310 0.000 0.814 72 A HN 0.534 nan 8.150 nan 0.000 0.444 73 A N -0.342 122.310 122.820 -0.280 0.000 1.933 73 A HA -0.154 4.166 4.320 0.001 0.000 0.218 73 A C 1.906 179.438 177.584 -0.087 0.000 1.175 73 A CA 1.752 53.672 52.037 -0.196 0.000 0.628 73 A CB -0.439 18.462 19.000 -0.166 0.000 0.814 73 A HN 0.620 nan 8.150 nan 0.000 0.444 74 E N -0.188 119.969 120.200 -0.072 0.000 2.072 74 E HA -0.160 4.190 4.350 0.001 0.000 0.191 74 E C 1.383 177.973 176.600 -0.016 0.000 0.985 74 E CA 1.148 57.526 56.400 -0.038 0.000 0.801 74 E CB -0.122 29.550 29.700 -0.046 0.000 0.750 74 E HN 0.476 nan 8.360 nan 0.000 0.452 75 D N -0.029 120.344 120.400 -0.046 0.000 2.218 75 D HA -0.121 4.520 4.640 0.001 0.000 0.204 75 D C 1.545 177.951 176.300 0.177 0.000 0.976 75 D CA 1.051 55.068 54.000 0.029 0.000 0.853 75 D CB -0.086 40.651 40.800 -0.105 0.000 0.939 75 D HN 0.190 nan 8.370 nan 0.000 0.481 76 A N 0.147 123.013 122.820 0.078 0.000 2.072 76 A HA -0.056 4.265 4.320 0.001 0.000 0.216 76 A C 0.994 178.643 177.584 0.109 0.000 1.156 76 A CA 0.084 52.184 52.037 0.106 0.000 0.701 76 A CB 0.035 19.046 19.000 0.019 0.000 0.816 76 A HN 0.004 nan 8.150 nan 0.000 0.458 77 D N 0.500 120.945 120.400 0.074 0.000 2.371 77 D HA 0.239 4.879 4.640 0.001 0.000 0.256 77 D C 0.767 177.095 176.300 0.047 0.000 1.193 77 D CA -0.161 53.872 54.000 0.054 0.000 0.881 77 D CB 0.440 41.268 40.800 0.046 0.000 1.143 77 D HN 0.417 nan 8.370 nan 0.000 0.473 78 I N 0.581 121.145 120.570 -0.010 0.000 3.976 78 I HA 0.174 4.344 4.170 0.001 0.000 0.337 78 I C 0.647 176.753 176.117 -0.019 0.000 1.359 78 I CA -0.680 60.599 61.300 -0.034 0.000 1.098 78 I CB -0.214 37.653 38.000 -0.223 0.000 1.027 78 I HN 0.151 nan 8.210 nan 0.000 0.394 79 S N 0.569 116.264 115.700 -0.008 0.000 2.559 79 S HA 0.032 4.502 4.470 0.001 0.000 0.282 79 S C 1.238 175.816 174.600 -0.037 0.000 1.336 79 S CA 0.021 58.208 58.200 -0.021 0.000 1.037 79 S CB 1.789 64.995 63.200 0.009 0.000 0.853 79 S HN 0.218 nan 8.310 nan 0.000 0.523 80 V N 1.935 121.774 119.914 -0.126 0.000 2.407 80 V HA -0.147 3.973 4.120 0.001 0.000 0.248 80 V C 2.268 178.193 176.094 -0.282 0.000 1.055 80 V CA 2.448 64.567 62.300 -0.302 0.000 1.049 80 V CB -1.067 30.403 31.823 -0.590 0.000 0.662 80 V HN 0.961 nan 8.190 nan 0.000 0.455 81 E N 0.593 120.760 120.200 -0.055 0.000 2.058 81 E HA -0.237 4.113 4.350 0.001 0.000 0.194 81 E C 2.059 178.730 176.600 0.119 0.000 0.997 81 E CA 1.890 58.386 56.400 0.159 0.000 0.801 81 E CB -0.450 29.375 29.700 0.209 0.000 0.746 81 E HN 0.733 nan 8.360 nan 0.000 0.450 82 N N 0.004 118.752 118.700 0.080 0.000 2.106 82 N HA -0.116 4.625 4.740 0.001 0.000 0.188 82 N C 1.518 177.099 175.510 0.118 0.000 1.029 82 N CA 0.906 54.010 53.050 0.089 0.000 0.848 82 N CB -0.055 38.478 38.487 0.076 0.000 1.007 82 N HN 0.015 nan 8.380 nan 0.000 0.423 83 I N 1.109 121.750 120.570 0.118 0.000 2.151 83 I HA -0.245 3.925 4.170 0.001 0.000 0.243 83 I C 2.276 178.543 176.117 0.249 0.000 1.080 83 I CA 1.384 62.807 61.300 0.205 0.000 1.339 83 I CB -1.740 36.335 38.000 0.125 0.000 1.039 83 I HN 0.214 nan 8.210 nan 0.000 0.409 84 A N 1.544 124.440 122.820 0.127 0.000 1.908 84 A HA -0.247 4.073 4.320 0.001 0.000 0.218 84 A C 2.431 180.138 177.584 0.205 0.000 1.181 84 A CA 2.153 54.301 52.037 0.185 0.000 0.627 84 A CB -0.727 18.422 19.000 0.248 0.000 0.818 84 A HN 0.581 nan 8.150 nan 0.000 0.445 85 R N -0.389 120.210 120.500 0.164 0.000 2.115 85 R HA 0.048 4.388 4.340 0.001 0.000 0.230 85 R C 1.750 178.095 176.300 0.075 0.000 1.111 85 R CA 1.703 57.874 56.100 0.117 0.000 0.976 85 R CB -0.565 29.791 30.300 0.094 0.000 0.870 85 R HN 0.468 nan 8.270 nan 0.000 0.445 86 I N 0.020 120.631 120.570 0.068 0.000 2.333 86 I HA -0.126 4.044 4.170 0.001 0.000 0.246 86 I C 1.579 177.634 176.117 -0.102 0.000 1.106 86 I CA 1.090 62.355 61.300 -0.058 0.000 1.411 86 I CB -0.089 37.842 38.000 -0.114 0.000 1.082 86 I HN 0.061 nan 8.210 nan 0.000 0.420 87 F N -0.022 119.967 119.950 0.065 0.000 2.512 87 F HA -0.092 4.436 4.527 0.000 0.000 0.296 87 F C 2.796 178.624 175.800 0.046 0.000 1.110 87 F CA 1.015 59.048 58.000 0.056 0.000 1.446 87 F CB -0.383 38.644 39.000 0.046 0.000 1.092 87 F HN -0.030 nan 8.300 nan 0.000 0.554 88 S N 0.792 116.616 115.700 0.207 0.000 2.353 88 S HA -0.135 4.335 4.470 0.001 0.000 0.222 88 S C -0.439 174.220 174.600 0.099 0.000 1.035 88 S CA 1.645 59.934 58.200 0.148 0.000 1.025 88 S CB -1.176 62.102 63.200 0.131 0.000 0.902 88 S HN 0.095 nan 8.310 nan 0.000 0.440 89 P HA 0.024 nan 4.420 nan 0.000 0.220 89 P C 1.493 178.813 177.300 0.035 0.000 1.148 89 P CA 0.608 63.729 63.100 0.034 0.000 0.803 89 P CB -0.090 31.613 31.700 0.005 0.000 0.782 90 V N 0.007 119.948 119.914 0.046 0.000 2.407 90 V HA -0.145 3.975 4.120 0.001 0.000 0.245 90 V C 2.502 178.653 176.094 0.096 0.000 1.041 90 V CA 1.969 64.303 62.300 0.056 0.000 1.040 90 V CB -1.184 30.663 31.823 0.041 0.000 0.671 90 V HN 0.043 nan 8.190 nan 0.000 0.455 91 V N -1.113 118.881 119.914 0.133 0.000 2.871 91 V HA 0.349 4.469 4.120 0.001 0.000 0.256 91 V C 1.611 177.749 176.094 0.073 0.000 1.082 91 V CA 1.251 63.615 62.300 0.107 0.000 1.105 91 V CB -0.620 31.270 31.823 0.112 0.000 0.713 91 V HN 0.830 nan 8.190 nan 0.000 0.473 92 G N -0.457 108.383 108.800 0.067 0.000 2.137 92 G HA2 0.150 4.111 3.960 0.001 0.000 0.237 92 G HA3 0.150 4.111 3.960 0.001 0.000 0.237 92 G C 0.081 175.010 174.900 0.048 0.000 1.002 92 G CA 0.151 45.280 45.100 0.049 0.000 0.702 92 G HN 1.845 nan 8.290 nan 0.000 0.515 93 A N -0.643 122.213 122.820 0.060 0.000 2.539 93 A HA 0.814 5.134 4.320 0.001 0.000 0.296 93 A C 0.065 177.690 177.584 0.069 0.000 1.073 93 A CA -0.560 51.511 52.037 0.057 0.000 0.700 93 A CB 1.067 20.101 19.000 0.056 0.000 1.296 93 A HN 0.376 nan 8.150 nan 0.000 0.405 94 K N 0.514 120.950 120.400 0.060 0.000 2.489 94 K HA 0.300 4.621 4.320 0.001 0.000 0.278 94 K C -1.011 175.647 176.600 0.097 0.000 1.000 94 K CA 0.977 57.305 56.287 0.069 0.000 1.012 94 K CB 0.217 32.744 32.500 0.046 0.000 0.903 94 K HN 0.495 nan 8.250 nan 0.000 0.485 95 I N 3.566 124.217 120.570 0.136 0.000 2.448 95 I HA 0.187 4.357 4.170 0.001 0.000 0.281 95 I C -0.830 175.445 176.117 0.264 0.000 1.027 95 I CA -0.726 60.698 61.300 0.206 0.000 1.111 95 I CB 1.250 39.393 38.000 0.238 0.000 1.236 95 I HN 0.765 nan 8.210 nan 0.000 0.452 96 N N 5.569 124.364 118.700 0.158 0.000 2.708 96 N HA 0.507 5.247 4.740 0.001 0.000 0.257 96 N C -2.685 172.604 175.510 -0.367 0.000 1.373 96 N CA -1.539 51.435 53.050 -0.125 0.000 0.843 96 N CB 1.598 39.997 38.487 -0.148 0.000 1.503 96 N HN -0.041 nan 8.380 nan 0.000 0.504 97 P HA -0.148 nan 4.420 nan 0.000 0.220 97 P C 0.706 177.787 177.300 -0.366 0.000 1.148 97 P CA 1.315 63.887 63.100 -0.879 0.000 0.803 97 P CB 0.409 31.413 31.700 -1.160 0.000 0.782 98 K N 0.015 120.246 120.400 -0.281 0.000 2.005 98 K HA -0.079 4.241 4.320 0.001 0.000 0.206 98 K C 1.650 178.195 176.600 -0.090 0.000 1.044 98 K CA 1.357 57.552 56.287 -0.154 0.000 0.942 98 K CB -0.210 32.214 32.500 -0.127 0.000 0.727 98 K HN -0.102 nan 8.250 nan 0.000 0.439 99 D N -0.103 120.255 120.400 -0.071 0.000 2.249 99 D HA -0.059 4.581 4.640 0.001 0.000 0.205 99 D C 0.523 176.823 176.300 -0.001 0.000 0.962 99 D CA 1.130 55.114 54.000 -0.027 0.000 0.860 99 D CB 0.492 41.284 40.800 -0.013 0.000 0.955 99 D HN 0.350 nan 8.370 nan 0.000 0.505 100 T N -1.307 113.255 114.554 0.014 0.000 3.504 100 T HA 0.251 4.601 4.350 0.001 0.000 0.286 100 T C -2.167 172.592 174.700 0.098 0.000 1.530 100 T CA -1.438 60.700 62.100 0.063 0.000 1.652 100 T CB 1.815 70.743 68.868 0.101 0.000 0.895 100 T HN -0.188 nan 8.240 nan 0.000 0.674 101 P HA -0.088 nan 4.420 nan 0.000 0.217 101 P C 1.286 178.670 177.300 0.140 0.000 1.150 101 P CA 1.136 64.280 63.100 0.073 0.000 0.832 101 P CB 0.461 32.174 31.700 0.022 0.000 0.787 102 E N -0.195 120.067 120.200 0.102 0.000 2.107 102 E HA -0.094 4.257 4.350 0.001 0.000 0.191 102 E C 1.958 178.631 176.600 0.121 0.000 0.982 102 E CA 1.549 58.008 56.400 0.100 0.000 0.809 102 E CB -1.075 28.664 29.700 0.064 0.000 0.756 102 E HN 0.070 nan 8.360 nan 0.000 0.459 103 T N 0.383 115.014 114.554 0.128 0.000 2.746 103 T HA -0.181 4.170 4.350 0.001 0.000 0.267 103 T C 1.311 176.109 174.700 0.163 0.000 1.039 103 T CA 1.213 63.388 62.100 0.125 0.000 1.142 103 T CB -0.552 68.388 68.868 0.120 0.000 0.866 103 T HN 0.401 nan 8.240 nan 0.000 0.444 104 W N 2.418 123.729 121.300 0.017 0.000 2.318 104 W HA -0.206 4.454 4.660 0.001 0.000 0.313 104 W C 1.867 178.390 176.519 0.006 0.000 1.221 104 W CA 1.298 58.652 57.345 0.016 0.000 1.266 104 W CB -0.411 29.056 29.460 0.012 0.000 1.150 104 W HN 0.252 nan 8.180 nan 0.000 0.496 105 N N 0.425 119.236 118.700 0.185 0.000 2.188 105 N HA -0.210 4.531 4.740 0.001 0.000 0.184 105 N C 1.608 177.099 175.510 -0.032 0.000 1.018 105 N CA 1.942 55.021 53.050 0.047 0.000 0.858 105 N CB -0.964 37.556 38.487 0.056 0.000 0.989 105 N HN 0.159 nan 8.380 nan 0.000 0.426 106 M N 0.931 120.555 119.600 0.040 0.000 2.108 106 M HA -0.027 4.453 4.480 0.001 0.000 0.261 106 M C 1.672 177.998 176.300 0.042 0.000 1.066 106 M CA 1.277 56.636 55.300 0.098 0.000 1.107 106 M CB -0.475 32.211 32.600 0.144 0.000 1.356 106 M HN 0.058 nan 8.290 nan 0.000 0.406 107 L N -0.612 120.586 121.223 -0.042 0.000 2.081 107 L HA -0.286 4.054 4.340 0.001 0.000 0.212 107 L C 2.452 179.284 176.870 -0.063 0.000 1.080 107 L CA 1.674 56.471 54.840 -0.072 0.000 0.754 107 L CB -1.002 40.928 42.059 -0.215 0.000 0.893 107 L HN 0.468 nan 8.230 nan 0.000 0.433 108 Q N -0.888 118.806 119.800 -0.175 0.000 2.123 108 Q HA -0.115 4.226 4.340 0.001 0.000 0.196 108 Q C 2.067 177.937 176.000 -0.217 0.000 0.958 108 Q CA 0.745 56.419 55.803 -0.214 0.000 0.841 108 Q CB -0.159 28.445 28.738 -0.224 0.000 0.915 108 Q HN 0.386 nan 8.270 nan 0.000 0.455 109 N N 1.202 119.767 118.700 -0.224 0.000 2.094 109 N HA -0.154 4.587 4.740 0.001 0.000 0.191 109 N C 1.676 177.075 175.510 -0.185 0.000 1.023 109 N CA 1.208 54.063 53.050 -0.327 0.000 0.857 109 N CB -0.078 38.027 38.487 -0.637 0.000 1.013 109 N HN 0.224 nan 8.380 nan 0.000 0.426 110 L N 0.084 121.308 121.223 0.003 0.000 2.217 110 L HA -0.110 4.230 4.340 0.001 0.000 0.211 110 L C 2.256 179.134 176.870 0.013 0.000 1.107 110 L CA 0.182 55.102 54.840 0.133 0.000 0.783 110 L CB -0.325 41.897 42.059 0.272 0.000 0.919 110 L HN 0.163 nan 8.230 nan 0.000 0.442 111 L N 0.357 121.401 121.223 -0.297 0.000 2.012 111 L HA -0.237 4.103 4.340 0.001 0.000 0.210 111 L C 2.502 179.178 176.870 -0.323 0.000 1.073 111 L CA 1.918 56.282 54.840 -0.793 0.000 0.748 111 L CB -0.514 41.054 42.059 -0.818 0.000 0.891 111 L HN 0.087 nan 8.230 nan 0.000 0.431 112 K N -1.621 118.609 120.400 -0.283 0.000 2.025 112 K HA -0.143 4.178 4.320 0.001 0.000 0.207 112 K C 2.037 178.329 176.600 -0.513 0.000 1.049 112 K CA 1.671 57.729 56.287 -0.382 0.000 0.933 112 K CB -0.128 32.023 32.500 -0.581 0.000 0.714 112 K HN 0.248 nan 8.250 nan 0.000 0.438 113 M N -0.535 118.842 119.600 -0.372 0.000 2.067 113 M HA -0.079 4.402 4.480 0.001 0.000 0.260 113 M C 2.338 178.641 176.300 0.005 0.000 1.069 113 M CA 1.865 57.049 55.300 -0.192 0.000 1.117 113 M CB -1.298 31.267 32.600 -0.058 0.000 1.334 113 M HN 0.282 nan 8.290 nan 0.000 0.407 114 G N -1.046 107.762 108.800 0.015 0.000 2.490 114 G HA2 0.107 4.067 3.960 0.001 0.000 0.211 114 G HA3 0.107 4.067 3.960 0.001 0.000 0.211 114 G C 1.575 176.479 174.900 0.006 0.000 1.159 114 G CA 0.647 45.789 45.100 0.070 0.000 0.819 114 G HN 0.539 nan 8.290 nan 0.000 0.539 115 G N -0.240 108.488 108.800 -0.119 0.000 2.402 115 G HA2 -0.033 3.927 3.960 0.001 0.000 0.216 115 G HA3 -0.033 3.927 3.960 0.001 0.000 0.216 115 G C 1.503 176.137 174.900 -0.443 0.000 1.162 115 G CA 0.973 45.877 45.100 -0.327 0.000 0.777 115 G HN 0.441 nan 8.290 nan 0.000 0.539 116 Y N -1.814 118.455 120.300 -0.051 0.000 2.439 116 Y HA 0.274 4.824 4.550 0.000 0.000 0.281 116 Y C 2.649 178.673 175.900 0.207 0.000 1.145 116 Y CA 0.048 58.176 58.100 0.046 0.000 1.252 116 Y CB -0.309 38.145 38.460 -0.010 0.000 1.271 116 Y HN 0.005 nan 8.280 nan 0.000 0.516 117 Y N 0.292 120.704 120.300 0.185 0.000 2.181 117 Y HA -0.155 4.396 4.550 0.000 0.000 0.288 117 Y C 2.522 178.504 175.900 0.137 0.000 1.146 117 Y CA 0.667 58.859 58.100 0.152 0.000 1.164 117 Y CB -1.341 37.215 38.460 0.160 0.000 0.982 117 Y HN 0.149 nan 8.280 nan 0.000 0.515 118 A N -0.589 122.399 122.820 0.281 0.000 2.066 118 A HA -0.086 4.234 4.320 0.001 0.000 0.218 118 A C 2.095 179.766 177.584 0.144 0.000 1.157 118 A CA 1.899 54.062 52.037 0.209 0.000 0.670 118 A CB -0.856 18.250 19.000 0.177 0.000 0.804 118 A HN 0.480 nan 8.150 nan 0.000 0.453 119 T N -4.403 110.217 114.554 0.111 0.000 3.001 119 T HA 0.479 4.829 4.350 0.001 0.000 0.251 119 T C 1.760 176.504 174.700 0.073 0.000 1.040 119 T CA 0.830 62.964 62.100 0.056 0.000 0.985 119 T CB 0.137 69.018 68.868 0.021 0.000 1.011 119 T HN 0.375 nan 8.240 nan 0.000 0.509 120 A N 2.735 125.624 122.820 0.115 0.000 1.902 120 A HA -0.053 4.267 4.320 0.001 0.000 0.217 120 A C 2.670 180.311 177.584 0.095 0.000 1.181 120 A CA 2.191 54.303 52.037 0.125 0.000 0.623 120 A CB -1.065 18.030 19.000 0.159 0.000 0.818 120 A HN 0.712 nan 8.150 nan 0.000 0.443 121 S N -0.247 115.494 115.700 0.069 0.000 2.395 121 S HA 0.195 4.666 4.470 0.001 0.000 0.225 121 S C 2.099 176.732 174.600 0.055 0.000 1.027 121 S CA 1.076 59.306 58.200 0.049 0.000 0.965 121 S CB -0.557 62.653 63.200 0.017 0.000 0.812 121 S HN 0.835 nan 8.310 nan 0.000 0.482 122 A N 2.332 125.186 122.820 0.056 0.000 1.930 122 A HA 0.007 4.327 4.320 0.001 0.000 0.217 122 A C 2.257 180.000 177.584 0.264 0.000 1.175 122 A CA 1.361 53.493 52.037 0.157 0.000 0.627 122 A CB -0.571 18.506 19.000 0.128 0.000 0.815 122 A HN 0.528 nan 8.150 nan 0.000 0.443 123 K N -0.388 120.118 120.400 0.177 0.000 2.009 123 K HA -0.200 4.120 4.320 0.001 0.000 0.210 123 K C 2.246 178.950 176.600 0.173 0.000 1.049 123 K CA 1.877 58.277 56.287 0.189 0.000 0.929 123 K CB -0.175 32.403 32.500 0.131 0.000 0.714 123 K HN 0.511 nan 8.250 nan 0.000 0.440 124 K N -0.027 120.450 120.400 0.128 0.000 2.103 124 K HA -0.173 4.148 4.320 0.001 0.000 0.204 124 K C 2.123 178.760 176.600 0.063 0.000 1.052 124 K CA 0.961 57.301 56.287 0.089 0.000 0.945 124 K CB -0.164 32.382 32.500 0.077 0.000 0.722 124 K HN 0.063 nan 8.250 nan 0.000 0.443 125 Y N 0.115 120.356 120.300 -0.098 0.000 2.097 125 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 125 Y C 1.446 177.172 175.900 -0.290 0.000 1.152 125 Y CA 2.009 59.947 58.100 -0.270 0.000 1.136 125 Y CB -0.150 38.010 38.460 -0.499 0.000 0.975 125 Y HN 0.106 nan 8.280 nan 0.000 0.498 126 Y N -1.742 118.638 120.300 0.134 0.000 2.476 126 Y HA 0.127 4.677 4.550 0.000 0.000 0.283 126 Y C 1.016 176.916 175.900 -0.001 0.000 1.109 126 Y CA 0.388 58.511 58.100 0.039 0.000 1.246 126 Y CB -0.303 38.241 38.460 0.140 0.000 1.068 126 Y HN -0.041 nan 8.280 nan 0.000 0.552 127 M N 1.344 121.045 119.600 0.169 0.000 2.303 127 M HA -0.294 4.187 4.480 0.001 0.000 0.189 127 M C 0.174 176.530 176.300 0.093 0.000 0.688 127 M CA 0.585 55.944 55.300 0.098 0.000 0.479 127 M CB -0.894 31.720 32.600 0.023 0.000 1.094 127 M HN 0.251 nan 8.290 nan 0.000 0.907 128 R N 0.509 121.100 120.500 0.151 0.000 2.491 128 R HA 0.256 4.596 4.340 0.001 0.000 0.283 128 R C -0.211 176.149 176.300 0.099 0.000 1.072 128 R CA 0.168 56.336 56.100 0.114 0.000 1.048 128 R CB 0.822 31.214 30.300 0.152 0.000 0.983 128 R HN 0.189 nan 8.270 nan 0.000 0.450 129 T N 5.023 119.617 114.554 0.066 0.000 2.851 129 T HA 0.180 4.530 4.350 0.001 0.000 0.298 129 T C 0.165 174.923 174.700 0.097 0.000 0.977 129 T CA -0.213 61.893 62.100 0.009 0.000 1.126 129 T CB 0.488 69.323 68.868 -0.054 0.000 0.916 129 T HN 0.499 nan 8.240 nan 0.000 0.529 130 R N 4.048 124.455 120.500 -0.154 0.000 2.539 130 R HA 0.174 4.514 4.340 0.001 0.000 0.275 130 R C -1.320 174.607 176.300 -0.622 0.000 1.077 130 R CA -1.809 54.084 56.100 -0.345 0.000 1.097 130 R CB 0.317 30.380 30.300 -0.394 0.000 1.018 130 R HN 0.398 nan 8.270 nan 0.000 0.483 131 P HA -0.218 nan 4.420 nan 0.000 0.216 131 P C 1.107 177.908 177.300 -0.832 0.000 1.153 131 P CA 1.632 63.872 63.100 -1.433 0.000 0.858 131 P CB -0.148 30.396 31.700 -1.926 0.000 0.789 132 F N -0.645 119.013 119.950 -0.487 0.000 2.234 132 F HA -0.059 4.468 4.527 0.001 0.000 0.299 132 F C 1.796 177.485 175.800 -0.185 0.000 1.087 132 F CA 0.746 58.645 58.000 -0.169 0.000 1.340 132 F CB -1.923 37.082 39.000 0.008 0.000 1.031 132 F HN -0.307 nan 8.300 nan 0.000 0.500 133 V N 0.944 120.263 119.914 -0.992 0.000 2.453 133 V HA -0.207 3.913 4.120 0.001 0.000 0.247 133 V C 2.452 178.268 176.094 -0.464 0.000 1.048 133 V CA 1.522 63.390 62.300 -0.719 0.000 1.049 133 V CB -0.594 30.760 31.823 -0.780 0.000 0.672 133 V HN 0.469 nan 8.190 nan 0.000 0.457 134 L N -0.489 120.395 121.223 -0.565 0.000 2.093 134 L HA -0.007 4.333 4.340 0.001 0.000 0.208 134 L C 1.722 178.202 176.870 -0.649 0.000 1.085 134 L CA 2.112 56.583 54.840 -0.615 0.000 0.755 134 L CB -0.514 41.090 42.059 -0.758 0.000 0.904 134 L HN 0.309 nan 8.230 nan 0.000 0.435 135 F N -0.302 119.463 119.950 -0.308 0.000 2.653 135 F HA 0.309 4.836 4.527 0.000 0.000 0.304 135 F C 1.035 176.506 175.800 -0.549 0.000 1.092 135 F CA -0.602 57.169 58.000 -0.381 0.000 1.279 135 F CB -0.589 38.136 39.000 -0.458 0.000 1.044 135 F HN 0.085 nan 8.300 nan 0.000 0.564 136 N N 0.895 119.471 118.700 -0.206 0.000 2.754 136 N HA -0.235 4.505 4.740 0.001 0.000 0.248 136 N C -0.308 175.209 175.510 0.011 0.000 1.093 136 N CA 0.698 53.699 53.050 -0.082 0.000 0.699 136 N CB -1.581 36.881 38.487 -0.042 0.000 1.016 136 N HN 0.506 nan 8.380 nan 0.000 0.552 137 H N -0.627 118.576 119.070 0.222 0.000 2.649 137 H HA 0.512 5.068 4.556 0.001 0.000 0.337 137 H C 0.493 176.022 175.328 0.334 0.000 1.282 137 H CA -0.467 55.740 56.048 0.265 0.000 1.333 137 H CB 1.221 31.098 29.762 0.192 0.000 1.787 137 H HN 0.146 nan 8.280 nan 0.000 0.632 138 S N 0.278 116.261 115.700 0.473 0.000 2.608 138 S HA 0.296 4.766 4.470 0.001 0.000 0.291 138 S C 0.241 175.009 174.600 0.280 0.000 1.146 138 S CA -0.555 57.819 58.200 0.290 0.000 1.043 138 S CB 1.074 64.407 63.200 0.223 0.000 1.037 138 S HN 0.750 nan 8.310 nan 0.000 0.520 139 T N -0.824 113.725 114.554 -0.008 0.000 2.814 139 T HA 0.206 4.556 4.350 0.001 0.000 0.284 139 T C 1.795 176.535 174.700 0.067 0.000 0.998 139 T CA -0.124 61.947 62.100 -0.048 0.000 0.935 139 T CB -0.032 68.590 68.868 -0.410 0.000 1.167 139 T HN 1.261 nan 8.240 nan 0.000 0.545 140 c N -0.601 117.848 118.600 -0.251 0.000 2.491 140 c HA 0.350 4.921 4.570 0.001 0.000 0.277 140 c C 1.224 175.208 174.090 -0.177 0.000 1.455 140 c CA -0.413 55.651 56.329 -0.442 0.000 1.758 140 c CB -1.750 39.968 42.510 -1.320 0.000 1.745 140 c HN 0.887 nan 8.230 nan 0.000 0.558 141 R N 0.387 120.803 120.500 -0.140 0.000 2.718 141 R HA 0.289 4.629 4.340 0.001 0.000 0.266 141 R C -2.278 173.973 176.300 -0.081 0.000 1.776 141 R CA -1.107 54.940 56.100 -0.087 0.000 1.567 141 R CB 0.683 30.930 30.300 -0.088 0.000 1.336 141 R HN 0.096 nan 8.270 nan 0.000 0.619 142 P HA -0.210 nan 4.420 nan 0.000 0.219 142 P C 0.658 177.942 177.300 -0.026 0.000 1.146 142 P CA 1.192 64.269 63.100 -0.038 0.000 0.808 142 P CB 0.258 31.969 31.700 0.018 0.000 0.779 143 E N -0.153 120.042 120.200 -0.008 0.000 2.160 143 E HA -0.223 4.128 4.350 0.001 0.000 0.195 143 E C 0.955 177.559 176.600 0.006 0.000 0.991 143 E CA 1.440 57.844 56.400 0.007 0.000 0.810 143 E CB -0.847 28.861 29.700 0.014 0.000 0.742 143 E HN 0.178 nan 8.360 nan 0.000 0.466 144 D N 0.592 120.987 120.400 -0.010 0.000 2.348 144 D HA -0.022 4.619 4.640 0.001 0.000 0.211 144 D C 1.411 177.709 176.300 -0.003 0.000 0.998 144 D CA 0.346 54.352 54.000 0.008 0.000 0.873 144 D CB 0.032 40.847 40.800 0.026 0.000 0.925 144 D HN 0.374 nan 8.370 nan 0.000 0.524 145 E N 0.725 120.895 120.200 -0.051 0.000 2.097 145 E HA -0.165 4.185 4.350 0.001 0.000 0.196 145 E C 1.568 178.240 176.600 0.120 0.000 1.000 145 E CA 0.764 57.130 56.400 -0.056 0.000 0.804 145 E CB 0.084 29.708 29.700 -0.128 0.000 0.740 145 E HN 0.218 nan 8.360 nan 0.000 0.454 146 N N -0.060 118.693 118.700 0.089 0.000 2.270 146 N HA -0.080 4.660 4.740 0.001 0.000 0.181 146 N C 1.806 177.368 175.510 0.086 0.000 1.016 146 N CA 1.148 54.255 53.050 0.096 0.000 0.870 146 N CB -0.331 38.197 38.487 0.068 0.000 0.979 146 N HN 0.102 nan 8.380 nan 0.000 0.431 147 T N 1.861 116.462 114.554 0.078 0.000 2.788 147 T HA 0.009 4.359 4.350 0.001 0.000 0.268 147 T C 2.087 176.842 174.700 0.092 0.000 1.044 147 T CA 0.665 62.814 62.100 0.081 0.000 1.139 147 T CB -0.105 68.815 68.868 0.086 0.000 0.867 147 T HN 0.158 nan 8.240 nan 0.000 0.454 148 L N 0.193 121.477 121.223 0.102 0.000 2.240 148 L HA 0.062 4.402 4.340 0.001 0.000 0.211 148 L C 2.801 179.731 176.870 0.099 0.000 1.106 148 L CA 0.808 55.704 54.840 0.093 0.000 0.793 148 L CB -0.423 41.681 42.059 0.076 0.000 0.927 148 L HN 0.133 nan 8.230 nan 0.000 0.446 149 R N 1.072 121.649 120.500 0.128 0.000 2.105 149 R HA -0.183 4.157 4.340 0.001 0.000 0.239 149 R C 2.108 178.414 176.300 0.009 0.000 1.135 149 R CA 1.585 57.707 56.100 0.037 0.000 0.967 149 R CB -0.242 30.084 30.300 0.043 0.000 0.861 149 R HN 0.471 nan 8.270 nan 0.000 0.442 150 K N 0.112 120.533 120.400 0.036 0.000 2.459 150 K HA 0.017 4.337 4.320 0.001 0.000 0.193 150 K C -0.226 176.399 176.600 0.041 0.000 1.030 150 K CA 0.493 56.799 56.287 0.032 0.000 1.026 150 K CB 0.309 32.833 32.500 0.041 0.000 0.809 150 K HN -0.114 nan 8.250 nan 0.000 0.504 151 D N 1.192 121.620 120.400 0.046 0.000 2.308 151 D HA 0.267 4.907 4.640 0.001 0.000 0.242 151 D C -0.521 175.812 176.300 0.055 0.000 1.059 151 D CA -0.306 53.732 54.000 0.063 0.000 0.830 151 D CB 1.533 42.381 40.800 0.081 0.000 1.161 151 D HN 0.266 nan 8.370 nan 0.000 0.494 152 G N 2.128 110.976 108.800 0.079 0.000 2.187 152 G HA2 -0.042 3.918 3.960 0.001 0.000 0.239 152 G HA3 -0.042 3.918 3.960 0.001 0.000 0.239 152 G C 1.137 176.114 174.900 0.129 0.000 1.200 152 G CA -0.018 45.150 45.100 0.113 0.000 0.888 152 G HN 0.457 nan 8.290 nan 0.000 0.482 153 S N 1.736 117.529 115.700 0.155 0.000 2.383 153 S HA -0.076 4.394 4.470 0.001 0.000 0.227 153 S C 0.572 175.350 174.600 0.296 0.000 1.026 153 S CA 0.773 59.089 58.200 0.194 0.000 0.981 153 S CB -0.199 63.161 63.200 0.267 0.000 0.818 153 S HN 0.586 nan 8.310 nan 0.000 0.472 154 Y N 3.178 123.571 120.300 0.156 0.000 2.341 154 Y HA 0.520 5.070 4.550 0.001 0.000 0.338 154 Y C -2.674 173.312 175.900 0.144 0.000 0.965 154 Y CA -2.799 55.384 58.100 0.138 0.000 1.108 154 Y CB 1.556 40.063 38.460 0.079 0.000 1.180 154 Y HN 0.072 nan 8.280 nan 0.000 0.458 155 P HA 0.092 nan 4.420 nan 0.000 0.278 155 P C -0.799 176.461 177.300 -0.067 0.000 1.266 155 P CA -0.530 62.322 63.100 -0.414 0.000 0.807 155 P CB 1.438 32.876 31.700 -0.437 0.000 1.094 156 S N -0.173 115.511 115.700 -0.027 0.000 2.465 156 S HA 0.223 4.693 4.470 0.001 0.000 0.280 156 S C 1.741 176.314 174.600 -0.044 0.000 1.232 156 S CA 0.077 58.260 58.200 -0.029 0.000 1.066 156 S CB -1.016 62.033 63.200 -0.251 0.000 0.929 156 S HN 0.563 nan 8.310 nan 0.000 0.494 157 G N 3.439 112.247 108.800 0.014 0.000 2.421 157 G HA2 -0.112 3.849 3.960 0.001 0.000 0.217 157 G HA3 -0.112 3.849 3.960 0.001 0.000 0.217 157 G C 1.271 176.197 174.900 0.044 0.000 1.143 157 G CA 0.375 45.468 45.100 -0.012 0.000 0.784 157 G HN 0.935 nan 8.290 nan 0.000 0.541 158 H N 0.399 119.389 119.070 -0.135 0.000 2.352 158 H HA -0.075 4.481 4.556 0.001 0.000 0.299 158 H C 1.861 177.096 175.328 -0.155 0.000 1.097 158 H CA 1.198 57.174 56.048 -0.121 0.000 1.311 158 H CB 0.276 29.947 29.762 -0.153 0.000 1.377 158 H HN 0.309 nan 8.280 nan 0.000 0.504 159 D N 0.400 120.752 120.400 -0.079 0.000 2.213 159 D HA -0.014 4.626 4.640 0.001 0.000 0.205 159 D C 2.311 178.559 176.300 -0.087 0.000 0.961 159 D CA 0.652 54.578 54.000 -0.123 0.000 0.853 159 D CB -0.017 40.691 40.800 -0.152 0.000 0.967 159 D HN 0.303 nan 8.370 nan 0.000 0.496 160 A N 0.854 123.650 122.820 -0.040 0.000 1.908 160 A HA -0.239 4.081 4.320 0.001 0.000 0.218 160 A C 2.122 179.713 177.584 0.012 0.000 1.181 160 A CA 1.209 53.242 52.037 -0.005 0.000 0.627 160 A CB -0.870 18.141 19.000 0.018 0.000 0.818 160 A HN 0.290 nan 8.150 nan 0.000 0.445 161 Y N 1.954 122.167 120.300 -0.145 0.000 2.133 161 Y HA -0.194 4.356 4.550 0.001 0.000 0.287 161 Y C 2.914 178.684 175.900 -0.217 0.000 1.134 161 Y CA 1.746 59.740 58.100 -0.176 0.000 1.133 161 Y CB -0.851 37.477 38.460 -0.221 0.000 0.987 161 Y HN 0.413 nan 8.280 nan 0.000 0.502 162 S N -1.488 113.920 115.700 -0.487 0.000 2.399 162 S HA -0.185 4.286 4.470 0.001 0.000 0.231 162 S C 1.888 176.289 174.600 -0.332 0.000 1.022 162 S CA 1.661 59.462 58.200 -0.665 0.000 0.983 162 S CB -1.175 61.409 63.200 -1.026 0.000 0.803 162 S HN 0.524 nan 8.310 nan 0.000 0.480 163 T N 2.832 117.262 114.554 -0.207 0.000 2.737 163 T HA 0.068 4.419 4.350 0.001 0.000 0.265 163 T C 1.687 176.287 174.700 -0.168 0.000 1.038 163 T CA 1.223 63.249 62.100 -0.123 0.000 1.144 163 T CB -0.624 68.199 68.868 -0.074 0.000 0.866 163 T HN 0.308 nan 8.240 nan 0.000 0.434 164 L N 1.193 122.327 121.223 -0.149 0.000 2.042 164 L HA -0.036 4.304 4.340 0.001 0.000 0.210 164 L C 2.154 178.909 176.870 -0.192 0.000 1.076 164 L CA 1.530 56.297 54.840 -0.123 0.000 0.749 164 L CB -1.004 41.060 42.059 0.009 0.000 0.893 164 L HN 0.123 nan 8.230 nan 0.000 0.432 165 L N 0.053 121.093 121.223 -0.304 0.000 1.989 165 L HA -0.159 4.181 4.340 0.001 0.000 0.211 165 L C 2.641 179.273 176.870 -0.397 0.000 1.071 165 L CA 2.227 56.802 54.840 -0.442 0.000 0.749 165 L CB -1.513 40.056 42.059 -0.817 0.000 0.890 165 L HN 0.369 nan 8.230 nan 0.000 0.431 166 A N -0.934 121.725 122.820 -0.268 0.000 1.948 166 A HA -0.224 4.097 4.320 0.001 0.000 0.220 166 A C 2.297 179.786 177.584 -0.159 0.000 1.177 166 A CA 2.191 54.178 52.037 -0.083 0.000 0.636 166 A CB -0.815 18.231 19.000 0.077 0.000 0.815 166 A HN 0.512 nan 8.150 nan 0.000 0.449 167 L N -1.081 119.954 121.223 -0.313 0.000 2.095 167 L HA -0.100 4.240 4.340 0.001 0.000 0.204 167 L C 2.528 179.146 176.870 -0.421 0.000 1.080 167 L CA 0.806 55.296 54.840 -0.583 0.000 0.759 167 L CB -0.573 40.736 42.059 -1.250 0.000 0.914 167 L HN 0.228 nan 8.230 nan 0.000 0.439 168 V N 0.392 120.193 119.914 -0.189 0.000 2.295 168 V HA -0.296 3.825 4.120 0.001 0.000 0.246 168 V C 2.425 178.559 176.094 0.067 0.000 1.049 168 V CA 1.742 64.144 62.300 0.170 0.000 1.024 168 V CB -0.395 31.580 31.823 0.252 0.000 0.648 168 V HN 0.339 nan 8.190 nan 0.000 0.447 169 L N -0.266 120.930 121.223 -0.045 0.000 2.083 169 L HA -0.154 4.186 4.340 0.001 0.000 0.209 169 L C 2.587 179.460 176.870 0.006 0.000 1.083 169 L CA 1.536 56.354 54.840 -0.036 0.000 0.752 169 L CB -0.638 41.361 42.059 -0.099 0.000 0.899 169 L HN 0.306 nan 8.230 nan 0.000 0.433 170 S N -0.752 114.944 115.700 -0.007 0.000 2.399 170 S HA -0.261 4.209 4.470 0.001 0.000 0.231 170 S C 1.917 176.546 174.600 0.049 0.000 1.022 170 S CA 1.230 59.439 58.200 0.015 0.000 0.983 170 S CB -0.179 63.011 63.200 -0.016 0.000 0.803 170 S HN 0.440 nan 8.310 nan 0.000 0.480 171 Q N 0.559 120.412 119.800 0.088 0.000 2.119 171 Q HA -0.026 4.314 4.340 0.001 0.000 0.201 171 Q C 2.081 178.128 176.000 0.079 0.000 0.972 171 Q CA 1.281 57.166 55.803 0.137 0.000 0.847 171 Q CB -0.215 28.686 28.738 0.272 0.000 0.903 171 Q HN 0.579 nan 8.270 nan 0.000 0.433 172 A N 0.113 122.967 122.820 0.057 0.000 2.072 172 A HA 0.046 4.367 4.320 0.001 0.000 0.216 172 A C 1.260 178.860 177.584 0.027 0.000 1.156 172 A CA 0.443 52.496 52.037 0.027 0.000 0.701 172 A CB 0.209 19.217 19.000 0.013 0.000 0.816 172 A HN 0.181 nan 8.150 nan 0.000 0.458 173 R N -0.125 120.395 120.500 0.033 0.000 2.687 173 R HA 0.234 4.575 4.340 0.001 0.000 0.264 173 R C -2.337 173.984 176.300 0.035 0.000 1.715 173 R CA -1.312 54.808 56.100 0.033 0.000 1.633 173 R CB 0.953 31.274 30.300 0.036 0.000 1.353 173 R HN 0.099 nan 8.270 nan 0.000 0.653 174 P HA -0.146 nan 4.420 nan 0.000 0.221 174 P C 0.128 177.446 177.300 0.030 0.000 1.145 174 P CA 1.059 64.180 63.100 0.034 0.000 0.795 174 P CB 0.493 32.213 31.700 0.034 0.000 0.775 175 E N -0.249 119.968 120.200 0.028 0.000 2.204 175 E HA -0.122 4.228 4.350 0.001 0.000 0.195 175 E C 1.482 178.098 176.600 0.027 0.000 0.990 175 E CA 0.930 57.345 56.400 0.025 0.000 0.821 175 E CB -0.296 29.418 29.700 0.023 0.000 0.750 175 E HN 0.161 nan 8.360 nan 0.000 0.477 176 R N -0.372 120.148 120.500 0.034 0.000 2.586 176 R HA 0.366 4.707 4.340 0.001 0.000 0.336 176 R C 1.081 177.407 176.300 0.043 0.000 1.060 176 R CA 0.406 56.529 56.100 0.039 0.000 1.079 176 R CB 0.521 30.850 30.300 0.049 0.000 1.317 176 R HN 0.096 nan 8.270 nan 0.000 0.568 177 A N 1.744 124.586 122.820 0.036 0.000 1.908 177 A HA -0.269 4.051 4.320 0.001 0.000 0.218 177 A C 2.210 179.815 177.584 0.036 0.000 1.181 177 A CA 1.574 53.632 52.037 0.035 0.000 0.627 177 A CB -0.172 18.845 19.000 0.029 0.000 0.818 177 A HN 0.481 nan 8.150 nan 0.000 0.445 178 Q N -0.721 119.096 119.800 0.029 0.000 2.119 178 Q HA -0.195 4.146 4.340 0.001 0.000 0.201 178 Q C 1.548 177.566 176.000 0.030 0.000 0.972 178 Q CA 1.734 57.550 55.803 0.023 0.000 0.847 178 Q CB -0.400 28.345 28.738 0.012 0.000 0.903 178 Q HN 0.597 nan 8.270 nan 0.000 0.433 179 E N 1.324 121.544 120.200 0.033 0.000 2.106 179 E HA -0.056 4.294 4.350 0.001 0.000 0.192 179 E C 2.000 178.637 176.600 0.060 0.000 0.984 179 E CA 1.076 57.496 56.400 0.034 0.000 0.806 179 E CB -0.124 29.594 29.700 0.030 0.000 0.750 179 E HN 0.313 nan 8.360 nan 0.000 0.458 180 L N 0.170 121.446 121.223 0.088 0.000 2.083 180 L HA -0.171 4.169 4.340 0.001 0.000 0.209 180 L C 2.356 179.311 176.870 0.142 0.000 1.083 180 L CA 1.195 56.122 54.840 0.146 0.000 0.752 180 L CB -0.434 41.705 42.059 0.133 0.000 0.899 180 L HN 0.169 nan 8.230 nan 0.000 0.433 181 A N -0.285 122.594 122.820 0.098 0.000 1.929 181 A HA -0.186 4.134 4.320 0.001 0.000 0.216 181 A C 2.435 180.107 177.584 0.146 0.000 1.176 181 A CA 1.276 53.379 52.037 0.109 0.000 0.628 181 A CB -0.468 18.575 19.000 0.071 0.000 0.816 181 A HN 0.305 nan 8.150 nan 0.000 0.444 182 R N -0.854 119.705 120.500 0.099 0.000 2.073 182 R HA -0.177 4.163 4.340 0.001 0.000 0.234 182 R C 2.371 178.742 176.300 0.117 0.000 1.134 182 R CA 1.708 57.865 56.100 0.094 0.000 0.952 182 R CB -0.231 30.088 30.300 0.032 0.000 0.850 182 R HN 0.310 nan 8.270 nan 0.000 0.433 183 R N 0.282 120.822 120.500 0.066 0.000 2.105 183 R HA -0.055 4.285 4.340 0.001 0.000 0.239 183 R C 2.046 178.435 176.300 0.149 0.000 1.135 183 R CA 1.909 58.005 56.100 -0.006 0.000 0.967 183 R CB -1.267 28.971 30.300 -0.103 0.000 0.861 183 R HN 0.451 nan 8.270 nan 0.000 0.442 184 G N -0.478 108.478 108.800 0.259 0.000 2.418 184 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 184 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 184 G C 1.411 176.474 174.900 0.272 0.000 1.158 184 G CA 0.573 45.862 45.100 0.315 0.000 0.771 184 G HN 0.436 nan 8.290 nan 0.000 0.545 185 W N 1.518 122.875 121.300 0.096 0.000 2.379 185 W HA -0.029 4.632 4.660 0.001 0.000 0.307 185 W C 2.193 178.751 176.519 0.064 0.000 1.200 185 W CA 1.520 58.909 57.345 0.073 0.000 1.297 185 W CB -0.123 29.364 29.460 0.045 0.000 1.140 185 W HN 0.391 nan 8.180 nan 0.000 0.507 186 E N -0.308 120.026 120.200 0.223 0.000 2.160 186 E HA -0.239 4.112 4.350 0.001 0.000 0.195 186 E C 1.961 178.532 176.600 -0.047 0.000 0.991 186 E CA 1.472 57.913 56.400 0.067 0.000 0.810 186 E CB -0.705 28.972 29.700 -0.038 0.000 0.742 186 E HN 0.114 nan 8.360 nan 0.000 0.466 187 F N 0.754 120.664 119.950 -0.067 0.000 2.154 187 F HA -0.180 4.347 4.527 0.000 0.000 0.301 187 F C 2.387 178.112 175.800 -0.124 0.000 1.087 187 F CA 1.565 59.509 58.000 -0.094 0.000 1.274 187 F CB -0.726 38.224 39.000 -0.084 0.000 1.009 187 F HN 0.070 nan 8.300 nan 0.000 0.485 188 G N -1.291 107.506 108.800 -0.006 0.000 2.394 188 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 188 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 188 G C 1.485 176.325 174.900 -0.100 0.000 1.165 188 G CA 0.467 45.485 45.100 -0.136 0.000 0.784 188 G HN 0.336 nan 8.290 nan 0.000 0.535 189 Q N 0.514 120.263 119.800 -0.085 0.000 2.096 189 Q HA -0.077 4.264 4.340 0.001 0.000 0.204 189 Q C 2.966 178.954 176.000 -0.021 0.000 0.982 189 Q CA 1.567 57.358 55.803 -0.019 0.000 0.850 189 Q CB -0.159 28.601 28.738 0.037 0.000 0.901 189 Q HN 0.416 nan 8.270 nan 0.000 0.422 190 S N 0.324 116.003 115.700 -0.035 0.000 2.368 190 S HA -0.142 4.328 4.470 0.001 0.000 0.225 190 S C 1.836 176.412 174.600 -0.040 0.000 1.030 190 S CA 1.155 59.323 58.200 -0.054 0.000 0.999 190 S CB -0.086 63.074 63.200 -0.066 0.000 0.844 190 S HN 0.205 nan 8.310 nan 0.000 0.459 191 R N 0.891 121.393 120.500 0.002 0.000 2.081 191 R HA 0.018 4.359 4.340 0.001 0.000 0.235 191 R C 2.166 178.489 176.300 0.038 0.000 1.131 191 R CA 0.924 57.041 56.100 0.028 0.000 0.960 191 R CB -1.101 29.175 30.300 -0.040 0.000 0.856 191 R HN 0.268 nan 8.270 nan 0.000 0.436 192 V N 0.560 120.484 119.914 0.015 0.000 2.343 192 V HA -0.201 3.919 4.120 0.001 0.000 0.247 192 V C 2.118 178.220 176.094 0.013 0.000 1.051 192 V CA 1.697 64.017 62.300 0.033 0.000 1.036 192 V CB -0.391 31.445 31.823 0.022 0.000 0.654 192 V HN 0.261 nan 8.190 nan 0.000 0.451 193 I N -0.765 119.791 120.570 -0.024 0.000 2.315 193 I HA -0.263 3.907 4.170 0.001 0.000 0.248 193 I C 2.536 178.545 176.117 -0.179 0.000 1.117 193 I CA 1.387 62.656 61.300 -0.052 0.000 1.404 193 I CB -0.399 37.573 38.000 -0.048 0.000 1.071 193 I HN 0.406 nan 8.210 nan 0.000 0.419 194 c N 0.756 119.214 118.600 -0.236 0.000 2.446 194 c HA 0.100 4.670 4.570 0.001 0.000 0.279 194 c C 2.090 176.076 174.090 -0.174 0.000 1.366 194 c CA 1.019 57.120 56.329 -0.380 0.000 1.763 194 c CB -1.356 40.990 42.510 -0.273 0.000 1.929 194 c HN 0.798 nan 8.230 nan 0.000 0.509 195 G N -0.845 107.951 108.800 -0.006 0.000 2.176 195 G HA2 -0.150 3.811 3.960 0.001 0.000 0.232 195 G HA3 -0.150 3.811 3.960 0.001 0.000 0.232 195 G C 0.846 175.819 174.900 0.123 0.000 0.986 195 G CA 0.359 45.580 45.100 0.200 0.000 0.643 195 G HN 1.038 nan 8.290 nan 0.000 0.522 196 A N -0.656 122.145 122.820 -0.031 0.000 2.238 196 A HA 0.594 4.914 4.320 0.001 0.000 0.210 196 A C 0.705 178.016 177.584 -0.455 0.000 1.179 196 A CA 1.174 53.133 52.037 -0.130 0.000 0.827 196 A CB 0.069 18.899 19.000 -0.283 0.000 0.856 196 A HN 0.714 nan 8.150 nan 0.000 0.488 197 H N -3.227 115.778 119.070 -0.107 0.000 2.821 197 H HA 0.484 5.040 4.556 0.001 0.000 0.373 197 H C -1.188 174.066 175.328 -0.124 0.000 1.165 197 H CA -0.751 55.237 56.048 -0.100 0.000 1.154 197 H CB 0.637 30.379 29.762 -0.033 0.000 1.765 197 H HN 0.438 nan 8.280 nan 0.000 0.549 198 W N 1.091 122.479 121.300 0.146 0.000 2.215 198 W HA 0.142 4.802 4.660 0.000 0.000 0.342 198 W C 1.729 178.267 176.519 0.031 0.000 1.237 198 W CA -0.285 57.098 57.345 0.064 0.000 1.283 198 W CB 0.684 30.166 29.460 0.036 0.000 1.131 198 W HN 0.681 nan 8.180 nan 0.000 0.606 199 Q N 1.444 121.356 119.800 0.187 0.000 2.112 199 Q HA -0.270 4.071 4.340 0.001 0.000 0.206 199 Q C 2.112 178.144 176.000 0.054 0.000 0.987 199 Q CA 3.097 58.902 55.803 0.003 0.000 0.858 199 Q CB -0.511 28.051 28.738 -0.294 0.000 0.905 199 Q HN 0.534 nan 8.270 nan 0.000 0.420 200 S N -0.480 115.281 115.700 0.101 0.000 2.402 200 S HA -0.141 4.330 4.470 0.001 0.000 0.229 200 S C 1.423 176.179 174.600 0.261 0.000 1.021 200 S CA 1.060 59.350 58.200 0.151 0.000 0.974 200 S CB -0.415 62.847 63.200 0.104 0.000 0.800 200 S HN 0.422 nan 8.310 nan 0.000 0.484 201 D N 1.810 122.409 120.400 0.331 0.000 2.123 201 D HA -0.058 4.582 4.640 0.001 0.000 0.196 201 D C 2.139 178.496 176.300 0.095 0.000 0.992 201 D CA 1.123 55.301 54.000 0.298 0.000 0.833 201 D CB -0.575 40.448 40.800 0.372 0.000 0.954 201 D HN 0.361 nan 8.370 nan 0.000 0.455 202 V N 1.761 121.712 119.914 0.061 0.000 2.358 202 V HA -0.195 3.925 4.120 0.001 0.000 0.246 202 V C 1.929 177.993 176.094 -0.049 0.000 1.047 202 V CA 1.689 63.960 62.300 -0.049 0.000 1.035 202 V CB -0.376 31.399 31.823 -0.080 0.000 0.658 202 V HN 0.050 nan 8.190 nan 0.000 0.452 203 D N 0.569 120.967 120.400 -0.002 0.000 2.117 203 D HA -0.123 4.518 4.640 0.001 0.000 0.197 203 D C 2.187 178.521 176.300 0.057 0.000 0.987 203 D CA 1.690 55.702 54.000 0.019 0.000 0.829 203 D CB -0.264 40.578 40.800 0.070 0.000 0.961 203 D HN 0.456 nan 8.370 nan 0.000 0.460 204 A N 0.718 123.571 122.820 0.054 0.000 1.968 204 A HA 0.062 4.383 4.320 0.001 0.000 0.217 204 A C 2.361 179.965 177.584 0.034 0.000 1.169 204 A CA 1.732 53.786 52.037 0.028 0.000 0.638 204 A CB -0.883 18.026 19.000 -0.152 0.000 0.812 204 A HN 0.289 nan 8.150 nan 0.000 0.446 205 G N -0.435 108.353 108.800 -0.020 0.000 2.432 205 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 205 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 205 G C 1.764 176.676 174.900 0.021 0.000 1.135 205 G CA 0.851 45.939 45.100 -0.020 0.000 0.767 205 G HN 0.550 nan 8.290 nan 0.000 0.550 206 R N -1.293 119.224 120.500 0.029 0.000 2.075 206 R HA -0.039 4.301 4.340 0.001 0.000 0.232 206 R C 2.276 178.642 176.300 0.111 0.000 1.126 206 R CA 1.173 57.296 56.100 0.038 0.000 0.963 206 R CB -0.442 29.867 30.300 0.015 0.000 0.858 206 R HN 0.478 nan 8.270 nan 0.000 0.435 207 Y N 1.061 121.389 120.300 0.046 0.000 2.200 207 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 207 Y C 2.083 178.051 175.900 0.112 0.000 1.137 207 Y CA 1.068 59.217 58.100 0.082 0.000 1.163 207 Y CB -0.139 38.387 38.460 0.110 0.000 0.988 207 Y HN -0.243 nan 8.280 nan 0.000 0.518 208 V N -0.068 119.976 119.914 0.216 0.000 2.332 208 V HA -0.323 3.797 4.120 0.001 0.000 0.248 208 V C 2.591 178.722 176.094 0.062 0.000 1.055 208 V CA 2.023 64.434 62.300 0.184 0.000 1.038 208 V CB -1.577 30.348 31.823 0.171 0.000 0.651 208 V HN 0.622 nan 8.190 nan 0.000 0.450 209 G N -0.660 108.160 108.800 0.034 0.000 2.422 209 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 209 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 209 G C 1.723 176.626 174.900 0.003 0.000 1.146 209 G CA 1.031 46.139 45.100 0.015 0.000 0.769 209 G HN 0.624 nan 8.290 nan 0.000 0.547 210 A N 0.092 122.881 122.820 -0.050 0.000 1.897 210 A HA 0.167 4.488 4.320 0.001 0.000 0.215 210 A C 2.582 180.125 177.584 -0.068 0.000 1.181 210 A CA 1.549 53.561 52.037 -0.041 0.000 0.620 210 A CB -0.525 18.414 19.000 -0.101 0.000 0.821 210 A HN 0.221 nan 8.150 nan 0.000 0.443 211 V N 0.271 120.048 119.914 -0.228 0.000 2.287 211 V HA -0.276 3.844 4.120 0.001 0.000 0.248 211 V C 2.626 178.659 176.094 -0.102 0.000 1.053 211 V CA 2.529 64.680 62.300 -0.249 0.000 1.027 211 V CB -0.711 30.873 31.823 -0.399 0.000 0.646 211 V HN 0.754 nan 8.190 nan 0.000 0.447 212 E N 0.069 120.263 120.200 -0.010 0.000 2.110 212 E HA -0.246 4.104 4.350 0.001 0.000 0.193 212 E C 1.895 178.496 176.600 0.001 0.000 0.988 212 E CA 1.449 57.869 56.400 0.035 0.000 0.804 212 E CB -0.467 29.295 29.700 0.103 0.000 0.745 212 E HN 0.523 nan 8.360 nan 0.000 0.458 213 F N 0.647 120.517 119.950 -0.134 0.000 2.161 213 F HA -0.106 4.421 4.527 0.001 0.000 0.300 213 F C 1.979 177.654 175.800 -0.209 0.000 1.089 213 F CA 1.674 59.565 58.000 -0.181 0.000 1.282 213 F CB -0.694 38.236 39.000 -0.118 0.000 1.010 213 F HN 0.122 nan 8.300 nan 0.000 0.485 214 A N 0.194 122.876 122.820 -0.230 0.000 1.929 214 A HA -0.134 4.186 4.320 0.001 0.000 0.216 214 A C 2.188 179.592 177.584 -0.299 0.000 1.176 214 A CA 1.494 53.345 52.037 -0.310 0.000 0.628 214 A CB -0.670 18.226 19.000 -0.174 0.000 0.816 214 A HN 0.361 nan 8.150 nan 0.000 0.444 215 R N 0.303 120.663 120.500 -0.232 0.000 2.092 215 R HA 0.044 4.385 4.340 0.001 0.000 0.231 215 R C 1.730 177.876 176.300 -0.256 0.000 1.119 215 R CA 1.429 57.407 56.100 -0.204 0.000 0.970 215 R CB -0.956 29.255 30.300 -0.149 0.000 0.864 215 R HN 0.502 nan 8.270 nan 0.000 0.440 216 L N 0.508 121.498 121.223 -0.389 0.000 2.131 216 L HA -0.167 4.173 4.340 0.001 0.000 0.210 216 L C 2.160 178.629 176.870 -0.667 0.000 1.092 216 L CA 1.013 55.448 54.840 -0.674 0.000 0.759 216 L CB -0.483 40.832 42.059 -1.240 0.000 0.903 216 L HN 0.234 nan 8.230 nan 0.000 0.435 217 Q N -0.445 119.034 119.800 -0.536 0.000 2.226 217 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 217 Q C 2.068 177.996 176.000 -0.119 0.000 0.975 217 Q CA 1.900 57.543 55.803 -0.267 0.000 0.866 217 Q CB -0.650 27.903 28.738 -0.308 0.000 0.915 217 Q HN 0.614 nan 8.270 nan 0.000 0.440 218 T N -2.893 111.575 114.554 -0.143 0.000 3.163 218 T HA 0.327 4.677 4.350 0.001 0.000 0.252 218 T C 0.693 175.366 174.700 -0.044 0.000 1.056 218 T CA -0.184 61.866 62.100 -0.082 0.000 0.947 218 T CB -0.161 68.651 68.868 -0.093 0.000 1.016 218 T HN -0.005 nan 8.240 nan 0.000 0.554 219 I N 2.250 122.805 120.570 -0.025 0.000 2.328 219 I HA 0.323 4.493 4.170 0.001 0.000 0.287 219 I C -1.802 174.351 176.117 0.061 0.000 1.012 219 I CA -2.905 58.414 61.300 0.030 0.000 1.195 219 I CB 2.375 40.413 38.000 0.063 0.000 1.350 219 I HN -0.126 nan 8.210 nan 0.000 0.464 220 P HA -0.204 nan 4.420 nan 0.000 0.215 220 P C 1.500 178.819 177.300 0.031 0.000 1.153 220 P CA 1.180 64.299 63.100 0.032 0.000 0.853 220 P CB 0.295 32.013 31.700 0.029 0.000 0.788 221 A N -1.182 121.684 122.820 0.076 0.000 1.940 221 A HA -0.218 4.102 4.320 0.001 0.000 0.219 221 A C 2.106 179.696 177.584 0.009 0.000 1.176 221 A CA 1.485 53.593 52.037 0.119 0.000 0.631 221 A CB -1.812 17.341 19.000 0.255 0.000 0.814 221 A HN 0.198 nan 8.150 nan 0.000 0.446 222 F N 0.478 120.229 119.950 -0.331 0.000 2.113 222 F HA -0.168 4.359 4.527 0.001 0.000 0.297 222 F C 2.463 178.045 175.800 -0.363 0.000 1.103 222 F CA 2.004 59.548 58.000 -0.761 0.000 1.248 222 F CB -0.251 38.260 39.000 -0.816 0.000 0.999 222 F HN 0.182 nan 8.300 nan 0.000 0.475 223 Q N 1.097 120.747 119.800 -0.250 0.000 2.061 223 Q HA -0.284 4.056 4.340 0.001 0.000 0.204 223 Q C 2.300 178.153 176.000 -0.246 0.000 0.984 223 Q CA 2.107 57.756 55.803 -0.257 0.000 0.846 223 Q CB -0.811 27.883 28.738 -0.072 0.000 0.902 223 Q HN 0.549 nan 8.270 nan 0.000 0.421 224 K N 0.277 120.590 120.400 -0.145 0.000 2.074 224 K HA -0.156 4.164 4.320 0.001 0.000 0.209 224 K C 2.272 178.812 176.600 -0.100 0.000 1.048 224 K CA 1.714 57.949 56.287 -0.087 0.000 0.926 224 K CB -0.158 32.330 32.500 -0.020 0.000 0.713 224 K HN 0.079 nan 8.250 nan 0.000 0.444 225 S N 0.228 115.848 115.700 -0.133 0.000 2.395 225 S HA -0.078 4.392 4.470 0.001 0.000 0.225 225 S C 1.889 176.380 174.600 -0.182 0.000 1.027 225 S CA 0.690 58.849 58.200 -0.068 0.000 0.965 225 S CB -0.258 63.023 63.200 0.135 0.000 0.812 225 S HN 0.402 nan 8.310 nan 0.000 0.482 226 L N 2.068 123.034 121.223 -0.429 0.000 2.083 226 L HA 0.142 4.483 4.340 0.001 0.000 0.209 226 L C 2.435 179.186 176.870 -0.199 0.000 1.083 226 L CA 1.957 56.556 54.840 -0.401 0.000 0.752 226 L CB -1.053 40.606 42.059 -0.667 0.000 0.899 226 L HN 0.334 nan 8.230 nan 0.000 0.433 227 A N -0.585 122.134 122.820 -0.168 0.000 1.933 227 A HA -0.231 4.089 4.320 0.001 0.000 0.218 227 A C 2.297 179.848 177.584 -0.057 0.000 1.175 227 A CA 2.016 53.998 52.037 -0.092 0.000 0.628 227 A CB -0.445 18.511 19.000 -0.074 0.000 0.814 227 A HN 0.552 nan 8.150 nan 0.000 0.444 228 K N -0.654 119.716 120.400 -0.051 0.000 2.116 228 K HA 0.054 4.374 4.320 0.001 0.000 0.203 228 K C 1.780 178.375 176.600 -0.010 0.000 1.052 228 K CA 1.017 57.292 56.287 -0.020 0.000 0.952 228 K CB -0.227 32.270 32.500 -0.004 0.000 0.729 228 K HN 0.259 nan 8.250 nan 0.000 0.446 229 V N 1.772 121.674 119.914 -0.020 0.000 2.343 229 V HA -0.267 3.853 4.120 0.001 0.000 0.247 229 V C 2.433 178.526 176.094 -0.003 0.000 1.051 229 V CA 1.863 64.160 62.300 -0.004 0.000 1.036 229 V CB -0.497 31.317 31.823 -0.014 0.000 0.654 229 V HN 0.311 nan 8.190 nan 0.000 0.451 230 R N 0.149 120.637 120.500 -0.020 0.000 2.091 230 R HA -0.247 4.093 4.340 0.001 0.000 0.238 230 R C 2.350 178.650 176.300 -0.000 0.000 1.136 230 R CA 2.228 58.323 56.100 -0.009 0.000 0.959 230 R CB -0.317 29.972 30.300 -0.019 0.000 0.856 230 R HN 0.673 nan 8.270 nan 0.000 0.437 231 E N 0.187 120.385 120.200 -0.003 0.000 2.077 231 E HA -0.219 4.131 4.350 0.001 0.000 0.193 231 E C 1.688 178.294 176.600 0.010 0.000 0.989 231 E CA 1.552 57.953 56.400 0.002 0.000 0.800 231 E CB 0.070 29.770 29.700 -0.001 0.000 0.746 231 E HN 0.487 nan 8.360 nan 0.000 0.452 232 E N 0.211 120.420 120.200 0.015 0.000 2.051 232 E HA -0.164 4.186 4.350 0.001 0.000 0.192 232 E C 2.136 178.752 176.600 0.028 0.000 0.991 232 E CA 1.051 57.465 56.400 0.024 0.000 0.799 232 E CB -0.007 29.714 29.700 0.035 0.000 0.748 232 E HN 0.328 nan 8.360 nan 0.000 0.449 233 L N 0.874 122.114 121.223 0.029 0.000 2.492 233 L HA -0.000 4.340 4.340 0.001 0.000 0.223 233 L C 1.482 178.369 176.870 0.028 0.000 1.132 233 L CA 0.311 55.172 54.840 0.034 0.000 0.850 233 L CB -0.094 41.987 42.059 0.036 0.000 0.966 233 L HN 0.121 nan 8.230 nan 0.000 0.454 234 N N -0.957 117.755 118.700 0.021 0.000 2.205 234 N HA -0.015 4.725 4.740 0.001 0.000 0.201 234 N C 0.182 175.701 175.510 0.016 0.000 1.128 234 N CA 0.064 53.125 53.050 0.018 0.000 0.867 234 N CB 0.472 38.968 38.487 0.015 0.000 0.996 234 N HN 0.168 nan 8.380 nan 0.000 0.503 235 D N 2.061 122.470 120.400 0.016 0.000 2.434 235 D HA -0.012 4.628 4.640 0.001 0.000 0.252 235 D C 1.130 177.438 176.300 0.014 0.000 1.185 235 D CA 0.192 54.200 54.000 0.013 0.000 0.886 235 D CB 0.944 41.752 40.800 0.013 0.000 1.148 235 D HN -0.112 nan 8.370 nan 0.000 0.483 236 K N 3.376 123.782 120.400 0.011 0.000 2.211 236 K HA -0.129 4.191 4.320 0.001 0.000 0.204 236 K C 1.141 177.748 176.600 0.011 0.000 1.047 236 K CA 0.638 56.932 56.287 0.011 0.000 0.935 236 K CB -0.016 32.489 32.500 0.009 0.000 0.728 236 K HN 0.460 nan 8.250 nan 0.000 0.452 237 N N 1.235 119.941 118.700 0.009 0.000 2.381 237 N HA -0.081 4.659 4.740 0.001 0.000 0.182 237 N C 1.018 176.534 175.510 0.011 0.000 1.025 237 N CA 0.716 53.771 53.050 0.008 0.000 0.888 237 N CB -0.054 38.436 38.487 0.005 0.000 0.965 237 N HN 0.227 nan 8.380 nan 0.000 0.438 238 N N 0.156 118.865 118.700 0.016 0.000 2.299 238 N HA 0.121 4.862 4.740 0.001 0.000 0.187 238 N C 0.262 175.788 175.510 0.026 0.000 1.099 238 N CA -0.034 53.029 53.050 0.022 0.000 0.867 238 N CB 0.731 39.234 38.487 0.027 0.000 0.974 238 N HN 0.205 nan 8.380 nan 0.000 0.477 239 L N 1.243 122.479 121.223 0.023 0.000 2.461 239 L HA 0.147 4.488 4.340 0.001 0.000 0.272 239 L C 0.528 177.412 176.870 0.023 0.000 1.197 239 L CA -0.141 54.713 54.840 0.024 0.000 0.836 239 L CB 0.694 42.765 42.059 0.020 0.000 1.105 239 L HN -0.109 nan 8.230 nan 0.000 0.477 240 L N 2.805 124.043 121.223 0.026 0.000 2.326 240 L HA 0.326 4.667 4.340 0.001 0.000 0.278 240 L C 0.501 177.381 176.870 0.018 0.000 1.092 240 L CA 0.276 55.130 54.840 0.024 0.000 0.810 240 L CB 1.386 43.462 42.059 0.028 0.000 1.153 240 L HN 1.033 nan 8.230 nan 0.000 0.439 241 S N 0.000 115.709 115.700 0.015 0.000 2.498 241 S HA 0.000 4.470 4.470 0.001 0.000 0.327 241 S CA 0.000 58.207 58.200 0.012 0.000 1.107 241 S CB 0.000 63.207 63.200 0.011 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517