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 1ft3_1_B DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK EGVEYRIKIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRK GVKIDATDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.316 176.300 0.026 0.000 1.140 66 M CA 0.000 55.314 55.300 0.023 0.000 0.988 66 M CB 0.000 32.611 32.600 0.019 0.000 1.302 67 V N 2.179 122.112 119.914 0.032 0.000 2.888 67 V HA 0.838 4.958 4.120 0.000 0.000 0.309 67 V C -2.726 173.398 176.094 0.051 0.000 1.114 67 V CA -1.395 60.927 62.300 0.037 0.000 0.940 67 V CB 2.250 34.091 31.823 0.029 0.000 1.021 67 V HN 0.139 nan 8.190 nan 0.000 0.426 68 P HA 0.311 nan 4.420 nan 0.000 0.269 68 P C 0.478 177.834 177.300 0.093 0.000 1.215 68 P CA 0.010 63.164 63.100 0.090 0.000 0.780 68 P CB 0.502 32.272 31.700 0.116 0.000 0.898 69 N N 1.226 119.990 118.700 0.106 0.000 2.149 69 N HA -0.098 4.642 4.740 0.000 0.000 0.188 69 N C -0.152 175.414 175.510 0.094 0.000 1.019 69 N CA 1.114 54.224 53.050 0.100 0.000 0.857 69 N CB -0.016 38.538 38.487 0.112 0.000 0.997 69 N HN 0.168 nan 8.380 nan 0.000 0.426 70 V N 0.419 120.385 119.914 0.087 0.000 2.555 70 V HA 0.495 4.616 4.120 0.000 0.000 0.302 70 V C -0.761 175.388 176.094 0.092 0.000 1.038 70 V CA -0.871 61.446 62.300 0.030 0.000 0.887 70 V CB 2.040 33.656 31.823 -0.345 0.000 0.991 70 V HN -0.163 nan 8.190 nan 0.000 0.434 71 V N 4.978 124.954 119.914 0.104 0.000 2.462 71 V HA 0.290 4.410 4.120 0.000 0.000 0.288 71 V C -0.242 175.886 176.094 0.057 0.000 1.020 71 V CA -0.618 61.731 62.300 0.082 0.000 0.857 71 V CB 2.015 33.868 31.823 0.050 0.000 1.013 71 V HN 0.636 nan 8.190 nan 0.000 0.431 72 V N 4.666 124.589 119.914 0.014 0.000 2.485 72 V HA 0.119 4.239 4.120 0.000 0.000 0.287 72 V C 1.579 177.583 176.094 -0.150 0.000 1.022 72 V CA 0.979 63.201 62.300 -0.130 0.000 1.067 72 V CB 0.988 32.665 31.823 -0.244 0.000 0.967 72 V HN 1.059 nan 8.190 nan 0.000 0.479 73 T N 0.963 115.423 114.554 -0.157 0.000 3.040 73 T HA 0.458 4.808 4.350 0.000 0.000 0.252 73 T C 0.729 175.301 174.700 -0.212 0.000 1.064 73 T CA 0.483 62.492 62.100 -0.152 0.000 1.110 73 T CB 0.563 69.360 68.868 -0.117 0.000 0.921 73 T HN 1.106 nan 8.240 nan 0.000 0.480 74 G N 0.313 108.935 108.800 -0.296 0.000 2.466 74 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 74 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 74 G C -2.518 172.137 174.900 -0.409 0.000 1.460 74 G CA -0.929 43.964 45.100 -0.346 0.000 0.791 74 G HN 0.472 nan 8.290 nan 0.000 0.505 75 L N 0.184 121.148 121.223 -0.431 0.000 2.410 75 L HA 0.885 5.225 4.340 0.000 0.000 0.270 75 L C -0.745 175.929 176.870 -0.328 0.000 0.983 75 L CA -0.375 54.230 54.840 -0.391 0.000 0.822 75 L CB 2.424 44.200 42.059 -0.473 0.000 1.285 75 L HN 0.654 nan 8.230 nan 0.000 0.409 76 T N 5.162 119.548 114.554 -0.280 0.000 2.916 76 T HA 0.464 4.814 4.350 0.000 0.000 0.298 76 T C -0.711 173.830 174.700 -0.265 0.000 1.031 76 T CA -0.450 61.485 62.100 -0.275 0.000 0.993 76 T CB 1.676 70.423 68.868 -0.201 0.000 1.045 76 T HN 0.403 nan 8.240 nan 0.000 0.454 77 L N 3.060 124.071 121.223 -0.353 0.000 2.259 77 L HA 0.417 4.757 4.340 0.000 0.000 0.288 77 L C -0.173 176.615 176.870 -0.137 0.000 1.051 77 L CA -0.894 53.810 54.840 -0.226 0.000 0.824 77 L CB 0.943 42.783 42.059 -0.365 0.000 1.206 77 L HN 0.400 nan 8.230 nan 0.000 0.429 78 V N 3.074 122.963 119.914 -0.042 0.000 2.405 78 V HA 0.067 4.187 4.120 0.000 0.000 0.264 78 V C 0.123 176.237 176.094 0.033 0.000 1.048 78 V CA -0.153 62.125 62.300 -0.036 0.000 0.966 78 V CB 0.964 32.760 31.823 -0.045 0.000 1.015 78 V HN 0.852 nan 8.190 nan 0.000 0.477 79 C N 5.198 124.500 119.300 0.003 0.000 2.660 79 C HA 0.376 4.836 4.460 0.000 0.000 0.336 79 C C 1.678 176.659 174.990 -0.016 0.000 1.058 79 C CA -0.014 59.038 59.018 0.057 0.000 1.368 79 C CB 0.702 28.513 27.740 0.119 0.000 1.884 79 C HN 1.021 nan 8.230 nan 0.000 0.454 80 S N 2.856 118.555 115.700 -0.001 0.000 2.383 80 S HA -0.175 4.295 4.470 0.000 0.000 0.229 80 S C 1.777 176.339 174.600 -0.064 0.000 1.030 80 S CA 1.837 60.016 58.200 -0.035 0.000 1.002 80 S CB -0.400 62.792 63.200 -0.014 0.000 0.829 80 S HN 1.228 nan 8.310 nan 0.000 0.467 81 S N 2.049 117.743 115.700 -0.011 0.000 2.489 81 S HA 0.425 4.895 4.470 0.000 0.000 0.228 81 S C 0.880 175.249 174.600 -0.385 0.000 0.995 81 S CA 0.075 58.254 58.200 -0.035 0.000 0.934 81 S CB -0.700 62.618 63.200 0.197 0.000 0.771 81 S HN 0.761 nan 8.310 nan 0.000 0.522 82 A N 3.421 125.906 122.820 -0.558 0.000 2.511 82 A HA 0.432 4.752 4.320 0.000 0.000 0.242 82 A C -0.483 176.648 177.584 -0.754 0.000 1.069 82 A CA -1.026 50.302 52.037 -1.183 0.000 0.763 82 A CB 0.112 18.707 19.000 -0.674 0.000 1.001 82 A HN 0.429 nan 8.150 nan 0.000 0.498 83 P HA 0.139 nan 4.420 nan 0.000 0.245 83 P C 0.553 177.703 177.300 -0.250 0.000 1.206 83 P CA 1.092 63.945 63.100 -0.413 0.000 0.781 83 P CB 0.452 31.937 31.700 -0.359 0.000 0.994 84 G N 0.893 109.547 108.800 -0.244 0.000 2.672 84 G HA2 0.540 4.501 3.960 0.000 0.000 0.292 84 G HA3 0.540 4.501 3.960 0.000 0.000 0.292 84 G C -3.067 171.764 174.900 -0.116 0.000 1.375 84 G CA -1.207 43.815 45.100 -0.129 0.000 0.890 84 G HN -0.179 nan 8.290 nan 0.000 0.476 85 P HA 0.256 nan 4.420 nan 0.000 0.269 85 P C -0.653 176.607 177.300 -0.067 0.000 1.217 85 P CA -0.033 63.024 63.100 -0.073 0.000 0.783 85 P CB 1.127 32.804 31.700 -0.037 0.000 0.898 86 L N 1.194 122.319 121.223 -0.164 0.000 2.448 86 L HA 0.314 4.655 4.340 0.000 0.000 0.257 86 L C 0.150 176.767 176.870 -0.422 0.000 1.504 86 L CA -0.098 54.496 54.840 -0.411 0.000 0.852 86 L CB 0.620 42.254 42.059 -0.708 0.000 1.051 86 L HN 0.352 nan 8.230 nan 0.000 0.518 87 E N 1.819 121.994 120.200 -0.042 0.000 2.299 87 E HA 0.735 5.086 4.350 0.000 0.000 0.265 87 E C -1.051 175.574 176.600 0.042 0.000 0.911 87 E CA -0.944 55.427 56.400 -0.048 0.000 0.789 87 E CB 3.188 32.842 29.700 -0.077 0.000 1.246 87 E HN 0.187 nan 8.360 nan 0.000 0.427 88 L N 1.675 122.805 121.223 -0.156 0.000 2.404 88 L HA 0.284 4.625 4.340 0.000 0.000 0.272 88 L C -0.946 175.788 176.870 -0.226 0.000 0.980 88 L CA -0.874 53.747 54.840 -0.364 0.000 0.836 88 L CB 1.806 43.364 42.059 -0.836 0.000 1.238 88 L HN 0.541 nan 8.230 nan 0.000 0.408 89 D N 4.373 124.776 120.400 0.005 0.000 2.374 89 D HA 0.157 4.797 4.640 0.000 0.000 0.240 89 D C 0.802 177.171 176.300 0.115 0.000 1.229 89 D CA -0.089 53.926 54.000 0.026 0.000 0.895 89 D CB 1.197 42.029 40.800 0.053 0.000 1.046 89 D HN 0.463 nan 8.370 nan 0.000 0.498 90 L N 2.894 124.075 121.223 -0.070 0.000 2.554 90 L HA -0.027 4.313 4.340 0.000 0.000 0.226 90 L C 2.271 179.107 176.870 -0.057 0.000 1.137 90 L CA 0.666 55.452 54.840 -0.089 0.000 0.863 90 L CB -0.266 41.550 42.059 -0.404 0.000 0.985 90 L HN 0.417 nan 8.230 nan 0.000 0.451 91 T N -3.526 111.000 114.554 -0.047 0.000 3.081 91 T HA 0.136 4.486 4.350 0.000 0.000 0.255 91 T C 1.156 175.839 174.700 -0.028 0.000 1.113 91 T CA 0.343 62.422 62.100 -0.036 0.000 1.082 91 T CB 0.012 68.857 68.868 -0.039 0.000 0.939 91 T HN 0.251 nan 8.240 nan 0.000 0.506 92 G N 0.683 109.469 108.800 -0.024 0.000 2.582 92 G HA2 0.392 4.352 3.960 0.000 0.000 0.232 92 G HA3 0.392 4.352 3.960 0.000 0.000 0.232 92 G C -1.070 173.771 174.900 -0.098 0.000 1.458 92 G CA -0.612 44.460 45.100 -0.047 0.000 1.062 92 G HN 0.366 nan 8.290 nan 0.000 0.566 93 D N -0.628 119.681 120.400 -0.152 0.000 2.347 93 D HA 0.268 4.909 4.640 0.000 0.000 0.235 93 D C 1.315 177.363 176.300 -0.420 0.000 1.149 93 D CA -0.574 53.306 54.000 -0.200 0.000 0.850 93 D CB 0.886 41.596 40.800 -0.149 0.000 1.061 93 D HN -0.037 nan 8.370 nan 0.000 0.487 94 L N 3.437 124.435 121.223 -0.375 0.000 2.450 94 L HA -0.056 4.284 4.340 0.000 0.000 0.224 94 L C 1.993 178.583 176.870 -0.466 0.000 1.149 94 L CA 1.113 55.629 54.840 -0.541 0.000 0.816 94 L CB -0.692 41.321 42.059 -0.077 0.000 0.932 94 L HN 0.542 nan 8.230 nan 0.000 0.449 95 E N -0.741 119.285 120.200 -0.290 0.000 2.150 95 E HA -0.089 4.261 4.350 0.000 0.000 0.193 95 E C 2.271 178.769 176.600 -0.170 0.000 0.985 95 E CA 0.954 57.260 56.400 -0.156 0.000 0.814 95 E CB -0.141 29.503 29.700 -0.094 0.000 0.752 95 E HN 0.420 nan 8.360 nan 0.000 0.466 96 S N 1.166 116.686 115.700 -0.300 0.000 2.374 96 S HA -0.161 4.309 4.470 0.000 0.000 0.227 96 S C 1.719 176.334 174.600 0.024 0.000 1.037 96 S CA 1.184 59.283 58.200 -0.168 0.000 1.024 96 S CB -0.387 62.693 63.200 -0.201 0.000 0.861 96 S HN 0.190 nan 8.310 nan 0.000 0.456 97 F N 1.775 121.744 119.950 0.032 0.000 2.102 97 F HA -0.017 4.510 4.527 0.000 0.000 0.298 97 F C 2.144 177.981 175.800 0.061 0.000 1.105 97 F CA 0.457 58.484 58.000 0.045 0.000 1.239 97 F CB -1.134 37.945 39.000 0.132 0.000 0.991 97 F HN 0.150 nan 8.300 nan 0.000 0.474 98 K N -0.048 120.500 120.400 0.247 0.000 2.360 98 K HA -0.203 4.118 4.320 0.000 0.000 0.201 98 K C 1.957 178.616 176.600 0.098 0.000 1.046 98 K CA 1.089 57.468 56.287 0.153 0.000 0.940 98 K CB -0.144 32.416 32.500 0.101 0.000 0.748 98 K HN 0.076 nan 8.250 nan 0.000 0.465 99 K N 1.135 121.588 120.400 0.090 0.000 2.044 99 K HA -0.065 4.255 4.320 0.000 0.000 0.204 99 K C 0.355 176.990 176.600 0.059 0.000 1.049 99 K CA 0.996 57.318 56.287 0.058 0.000 0.945 99 K CB 0.220 32.745 32.500 0.041 0.000 0.724 99 K HN 0.113 nan 8.250 nan 0.000 0.440 100 Q N -0.524 119.318 119.800 0.070 0.000 2.266 100 Q HA 0.495 4.835 4.340 0.000 0.000 0.261 100 Q C -0.607 175.383 176.000 -0.018 0.000 0.985 100 Q CA -0.863 54.959 55.803 0.032 0.000 0.873 100 Q CB 1.963 30.716 28.738 0.025 0.000 1.306 100 Q HN 0.065 nan 8.270 nan 0.000 0.447 101 S N 0.431 116.119 115.700 -0.020 0.000 2.689 101 S HA 0.782 5.253 4.470 0.000 0.000 0.306 101 S C -0.978 173.622 174.600 -0.000 0.000 1.104 101 S CA -0.795 57.393 58.200 -0.020 0.000 0.973 101 S CB 0.649 63.893 63.200 0.073 0.000 1.121 101 S HN 0.419 nan 8.310 nan 0.000 0.523 102 F N 0.957 121.024 119.950 0.194 0.000 2.408 102 F HA 0.536 5.064 4.527 0.000 0.000 0.344 102 F C -0.062 175.828 175.800 0.149 0.000 1.112 102 F CA -1.338 56.766 58.000 0.173 0.000 1.096 102 F CB 1.647 40.778 39.000 0.217 0.000 1.129 102 F HN 0.360 nan 8.300 nan 0.000 0.486 103 V N 5.682 125.820 119.914 0.373 0.000 2.350 103 V HA 0.349 4.470 4.120 0.000 0.000 0.276 103 V C -0.630 175.625 176.094 0.269 0.000 1.028 103 V CA -0.590 61.863 62.300 0.255 0.000 0.860 103 V CB 1.344 33.307 31.823 0.234 0.000 0.990 103 V HN 0.428 nan 8.190 nan 0.000 0.453 104 L N 5.476 126.737 121.223 0.064 0.000 2.349 104 L HA 0.470 4.810 4.340 0.000 0.000 0.278 104 L C 0.082 176.635 176.870 -0.528 0.000 0.996 104 L CA -0.326 54.437 54.840 -0.129 0.000 0.825 104 L CB 1.605 43.609 42.059 -0.092 0.000 1.243 104 L HN 0.614 nan 8.230 nan 0.000 0.412 105 K N 4.509 124.079 120.400 -1.384 0.000 2.447 105 K HA 0.090 4.410 4.320 0.000 0.000 0.281 105 K C 0.030 176.316 176.600 -0.524 0.000 1.031 105 K CA -0.201 55.415 56.287 -1.117 0.000 1.019 105 K CB 0.470 31.866 32.500 -1.841 0.000 0.918 105 K HN 0.741 nan 8.250 nan 0.000 0.476 106 E N 3.436 123.457 120.200 -0.298 0.000 2.508 106 E HA -0.053 4.297 4.350 0.000 0.000 0.266 106 E C 0.766 177.307 176.600 -0.098 0.000 1.010 106 E CA 0.365 56.679 56.400 -0.143 0.000 0.955 106 E CB 0.233 29.881 29.700 -0.087 0.000 0.946 106 E HN 0.868 nan 8.360 nan 0.000 0.454 107 G N 1.734 110.517 108.800 -0.028 0.000 2.363 107 G HA2 -0.386 3.574 3.960 0.000 0.000 0.238 107 G HA3 -0.386 3.574 3.960 0.000 0.000 0.238 107 G C 0.512 175.443 174.900 0.052 0.000 1.062 107 G CA 0.264 45.370 45.100 0.010 0.000 0.629 107 G HN 1.383 nan 8.290 nan 0.000 0.514 108 V N -0.318 119.630 119.914 0.057 0.000 2.901 108 V HA 0.491 4.611 4.120 0.000 0.000 0.307 108 V C 0.450 176.673 176.094 0.215 0.000 1.084 108 V CA 0.089 62.481 62.300 0.153 0.000 1.184 108 V CB 0.885 32.853 31.823 0.243 0.000 0.941 108 V HN 0.473 nan 8.190 nan 0.000 0.493 109 E N 3.390 123.701 120.200 0.184 0.000 2.319 109 E HA 0.622 4.972 4.350 0.000 0.000 0.268 109 E C -0.991 175.743 176.600 0.224 0.000 1.050 109 E CA -0.257 56.223 56.400 0.132 0.000 0.878 109 E CB 1.677 31.405 29.700 0.046 0.000 1.066 109 E HN 0.912 nan 8.360 nan 0.000 0.406 110 Y N -1.287 119.037 120.300 0.040 0.000 2.713 110 Y HA 0.576 5.126 4.550 0.000 0.000 0.335 110 Y C -1.334 174.569 175.900 0.005 0.000 1.222 110 Y CA -1.257 56.858 58.100 0.025 0.000 1.061 110 Y CB 1.175 39.663 38.460 0.047 0.000 1.314 110 Y HN 0.318 nan 8.280 nan 0.000 0.453 111 R N 1.418 121.948 120.500 0.050 0.000 2.808 111 R HA 0.702 5.042 4.340 0.000 0.000 0.272 111 R C -1.597 174.766 176.300 0.106 0.000 0.995 111 R CA -1.130 54.936 56.100 -0.057 0.000 0.917 111 R CB 2.886 33.117 30.300 -0.114 0.000 1.217 111 R HN 0.753 nan 8.270 nan 0.000 0.471 112 I N 1.762 122.350 120.570 0.030 0.000 2.354 112 I HA 0.281 4.451 4.170 0.000 0.000 0.292 112 I C -0.195 175.847 176.117 -0.124 0.000 0.989 112 I CA -0.565 60.747 61.300 0.022 0.000 1.188 112 I CB 1.697 39.781 38.000 0.140 0.000 1.342 112 I HN 0.290 nan 8.210 nan 0.000 0.457 113 K N 7.619 127.938 120.400 -0.134 0.000 2.367 113 K HA 0.456 4.777 4.320 0.000 0.000 0.263 113 K C -1.057 175.465 176.600 -0.130 0.000 1.000 113 K CA -0.630 55.574 56.287 -0.139 0.000 0.891 113 K CB 0.978 33.400 32.500 -0.130 0.000 1.117 113 K HN 0.447 nan 8.250 nan 0.000 0.443 114 I N 3.361 123.899 120.570 -0.053 0.000 2.321 114 I HA 0.168 4.338 4.170 0.000 0.000 0.291 114 I C -0.056 176.069 176.117 0.013 0.000 0.998 114 I CA -0.401 60.838 61.300 -0.101 0.000 1.227 114 I CB 1.227 39.144 38.000 -0.139 0.000 1.368 114 I HN 0.502 nan 8.210 nan 0.000 0.466 115 S N 7.470 123.113 115.700 -0.094 0.000 2.489 115 S HA 0.802 5.273 4.470 0.000 0.000 0.291 115 S C -0.454 174.141 174.600 -0.008 0.000 1.151 115 S CA -0.478 57.684 58.200 -0.063 0.000 1.082 115 S CB 1.125 64.243 63.200 -0.137 0.000 1.019 115 S HN 0.468 nan 8.310 nan 0.000 0.492 116 F N -0.319 119.528 119.950 -0.172 0.000 2.686 116 F HA 0.706 5.233 4.527 0.000 0.000 0.311 116 F C -0.909 174.871 175.800 -0.033 0.000 1.128 116 F CA -1.343 56.566 58.000 -0.152 0.000 0.946 116 F CB 1.222 40.100 39.000 -0.203 0.000 1.336 116 F HN 0.286 nan 8.300 nan 0.000 0.457 117 R N 1.170 121.728 120.500 0.097 0.000 2.599 117 R HA 0.725 5.066 4.340 0.000 0.000 0.295 117 R C -1.882 174.526 176.300 0.180 0.000 0.963 117 R CA -1.152 54.967 56.100 0.031 0.000 0.883 117 R CB 2.644 32.931 30.300 -0.021 0.000 1.171 117 R HN 0.650 nan 8.270 nan 0.000 0.450 118 V N 4.403 124.442 119.914 0.209 0.000 2.313 118 V HA 0.135 4.255 4.120 0.000 0.000 0.278 118 V C 0.588 176.766 176.094 0.140 0.000 1.017 118 V CA -0.606 61.836 62.300 0.237 0.000 0.823 118 V CB 1.199 33.250 31.823 0.380 0.000 1.010 118 V HN 0.724 nan 8.190 nan 0.000 0.443 119 N N 3.502 122.260 118.700 0.098 0.000 2.207 119 N HA 0.034 4.774 4.740 0.000 0.000 0.182 119 N C 1.515 177.063 175.510 0.064 0.000 1.020 119 N CA 1.121 54.209 53.050 0.063 0.000 0.858 119 N CB 0.395 38.912 38.487 0.050 0.000 0.991 119 N HN 0.565 nan 8.380 nan 0.000 0.427 120 R N -0.407 120.139 120.500 0.076 0.000 2.470 120 R HA 0.282 4.622 4.340 0.000 0.000 0.210 120 R C -0.137 176.208 176.300 0.074 0.000 0.873 120 R CA 0.145 56.285 56.100 0.067 0.000 1.015 120 R CB 1.093 31.426 30.300 0.056 0.000 1.348 120 R HN 0.162 nan 8.270 nan 0.000 0.650 121 E N 0.793 121.045 120.200 0.088 0.000 2.367 121 E HA 0.322 4.672 4.350 0.000 0.000 0.273 121 E C -0.674 175.988 176.600 0.103 0.000 0.903 121 E CA -0.899 55.553 56.400 0.085 0.000 0.764 121 E CB 2.255 31.999 29.700 0.074 0.000 1.252 121 E HN -0.138 nan 8.360 nan 0.000 0.446 122 I N 1.767 122.392 120.570 0.091 0.000 3.003 122 I HA -0.027 4.143 4.170 0.000 0.000 0.294 122 I C 0.379 176.554 176.117 0.096 0.000 1.237 122 I CA 0.385 61.741 61.300 0.093 0.000 1.417 122 I CB -0.167 37.870 38.000 0.062 0.000 1.340 122 I HN 0.310 nan 8.210 nan 0.000 0.594 123 V N 1.891 121.870 119.914 0.107 0.000 2.623 123 V HA 0.610 4.730 4.120 0.000 0.000 0.304 123 V C -0.161 175.981 176.094 0.080 0.000 1.054 123 V CA -0.619 61.742 62.300 0.102 0.000 0.882 123 V CB 1.478 33.364 31.823 0.105 0.000 1.002 123 V HN 0.705 nan 8.190 nan 0.000 0.424 124 S N 2.558 118.290 115.700 0.053 0.000 2.608 124 S HA 0.768 5.238 4.470 0.000 0.000 0.291 124 S C 0.974 175.578 174.600 0.007 0.000 1.146 124 S CA 0.153 58.367 58.200 0.023 0.000 1.043 124 S CB 1.382 64.589 63.200 0.013 0.000 1.037 124 S HN 2.423 nan 8.310 nan 0.000 0.520 125 G N 2.443 111.236 108.800 -0.011 0.000 2.366 125 G HA2 -0.223 3.737 3.960 0.000 0.000 0.299 125 G HA3 -0.223 3.737 3.960 0.000 0.000 0.299 125 G C 0.097 174.948 174.900 -0.082 0.000 1.020 125 G CA -0.138 44.941 45.100 -0.036 0.000 1.026 125 G HN 0.483 nan 8.290 nan 0.000 0.512 126 M N -0.407 119.133 119.600 -0.100 0.000 2.250 126 M HA 0.230 4.710 4.480 0.000 0.000 0.337 126 M C 0.634 176.711 176.300 -0.371 0.000 1.161 126 M CA 0.986 56.106 55.300 -0.299 0.000 1.088 126 M CB 0.913 33.291 32.600 -0.371 0.000 1.639 126 M HN 0.446 nan 8.290 nan 0.000 0.447 127 K N 3.254 123.347 120.400 -0.511 0.000 2.553 127 K HA 0.222 4.542 4.320 0.000 0.000 0.250 127 K C -1.995 174.385 176.600 -0.366 0.000 0.953 127 K CA -0.571 55.498 56.287 -0.362 0.000 0.800 127 K CB 1.684 34.063 32.500 -0.202 0.000 1.243 127 K HN 0.538 nan 8.250 nan 0.000 0.435 128 Y N 6.171 126.279 120.300 -0.319 0.000 2.404 128 Y HA 0.407 4.958 4.550 0.000 0.000 0.344 128 Y C -0.933 175.028 175.900 0.103 0.000 0.970 128 Y CA -0.839 57.255 58.100 -0.009 0.000 1.180 128 Y CB 0.458 39.013 38.460 0.158 0.000 1.138 128 Y HN 0.443 nan 8.280 nan 0.000 0.510 129 I N 6.429 126.728 120.570 -0.452 0.000 2.359 129 I HA 0.336 4.506 4.170 0.000 0.000 0.294 129 I C -0.550 175.143 176.117 -0.707 0.000 0.987 129 I CA -0.653 60.361 61.300 -0.478 0.000 1.225 129 I CB 1.673 39.462 38.000 -0.352 0.000 1.366 129 I HN 0.532 nan 8.210 nan 0.000 0.466 130 Q N 5.752 125.270 119.800 -0.470 0.000 2.292 130 Q HA 0.402 4.743 4.340 0.000 0.000 0.270 130 Q C -1.490 174.525 176.000 0.026 0.000 1.024 130 Q CA -0.637 55.007 55.803 -0.265 0.000 0.768 130 Q CB 1.475 30.175 28.738 -0.062 0.000 1.250 130 Q HN 0.672 nan 8.270 nan 0.000 0.447 131 H N 1.924 120.931 119.070 -0.106 0.000 2.511 131 H HA 0.361 4.917 4.556 0.000 0.000 0.328 131 H C -0.844 174.422 175.328 -0.102 0.000 1.044 131 H CA -0.810 55.162 56.048 -0.126 0.000 1.212 131 H CB 1.758 31.486 29.762 -0.057 0.000 1.428 131 H HN 0.445 nan 8.280 nan 0.000 0.483 132 T N 3.898 118.407 114.554 -0.074 0.000 2.767 132 T HA 0.249 4.599 4.350 0.000 0.000 0.284 132 T C -0.726 173.885 174.700 -0.148 0.000 0.973 132 T CA -0.547 61.533 62.100 -0.033 0.000 0.996 132 T CB 0.430 69.302 68.868 0.007 0.000 0.927 132 T HN 0.328 nan 8.240 nan 0.000 0.456 133 Y N 1.504 121.813 120.300 0.016 0.000 2.468 133 Y HA 0.679 5.230 4.550 0.000 0.000 0.342 133 Y C 0.527 176.404 175.900 -0.038 0.000 1.021 133 Y CA -1.188 56.906 58.100 -0.011 0.000 1.079 133 Y CB 1.743 40.185 38.460 -0.030 0.000 1.226 133 Y HN 0.432 nan 8.280 nan 0.000 0.460 134 R N 2.034 122.563 120.500 0.048 0.000 2.673 134 R HA 0.335 4.675 4.340 0.000 0.000 0.281 134 R C -0.731 175.523 176.300 -0.078 0.000 0.991 134 R CA -0.729 55.290 56.100 -0.135 0.000 0.896 134 R CB 0.961 31.060 30.300 -0.334 0.000 1.201 134 R HN 0.682 nan 8.270 nan 0.000 0.457 135 K N 2.079 122.419 120.400 -0.101 0.000 3.071 135 K HA -0.241 4.079 4.320 0.000 0.000 0.262 135 K C 0.519 177.107 176.600 -0.020 0.000 0.977 135 K CA 1.187 57.436 56.287 -0.063 0.000 0.721 135 K CB -1.494 30.965 32.500 -0.068 0.000 1.293 135 K HN 1.169 nan 8.250 nan 0.000 0.475 136 G N -1.526 107.277 108.800 0.004 0.000 2.212 136 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 136 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 136 G C 0.112 175.079 174.900 0.112 0.000 0.978 136 G CA 0.357 45.473 45.100 0.026 0.000 0.632 136 G HN 0.489 nan 8.290 nan 0.000 0.537 137 V N 0.423 120.416 119.914 0.131 0.000 2.715 137 V HA 0.663 4.783 4.120 0.000 0.000 0.310 137 V C 0.565 176.722 176.094 0.104 0.000 1.054 137 V CA -0.835 61.558 62.300 0.155 0.000 0.928 137 V CB 1.720 33.569 31.823 0.042 0.000 1.007 137 V HN 0.304 nan 8.190 nan 0.000 0.437 138 K N 5.392 125.755 120.400 -0.062 0.000 2.382 138 K HA 0.171 4.491 4.320 0.000 0.000 0.286 138 K C 0.926 177.342 176.600 -0.307 0.000 1.062 138 K CA 0.176 56.112 56.287 -0.584 0.000 1.000 138 K CB 0.290 32.351 32.500 -0.731 0.000 0.954 138 K HN 0.762 nan 8.250 nan 0.000 0.470 139 I N -0.197 120.226 120.570 -0.246 0.000 3.854 139 I HA 0.279 4.449 4.170 0.000 0.000 0.312 139 I C -0.218 175.828 176.117 -0.118 0.000 1.273 139 I CA -0.107 61.122 61.300 -0.118 0.000 1.298 139 I CB 0.413 38.404 38.000 -0.015 0.000 1.071 139 I HN 0.371 nan 8.210 nan 0.000 0.428 140 D N 1.450 121.740 120.400 -0.182 0.000 2.927 140 D HA 0.649 5.289 4.640 0.000 0.000 0.219 140 D C -1.477 174.704 176.300 -0.197 0.000 1.248 140 D CA -0.237 53.677 54.000 -0.144 0.000 0.861 140 D CB 2.532 43.297 40.800 -0.060 0.000 1.677 140 D HN 0.251 nan 8.370 nan 0.000 0.511 141 A N 2.429 125.145 122.820 -0.173 0.000 2.466 141 A HA 0.630 4.951 4.320 0.000 0.000 0.291 141 A C -0.797 176.741 177.584 -0.077 0.000 1.234 141 A CA -0.548 51.402 52.037 -0.145 0.000 0.752 141 A CB 0.976 19.787 19.000 -0.315 0.000 1.153 141 A HN 0.335 nan 8.150 nan 0.000 0.458 142 T N 1.671 116.189 114.554 -0.060 0.000 2.824 142 T HA 0.529 4.879 4.350 0.000 0.000 0.282 142 T C -1.311 173.235 174.700 -0.256 0.000 0.993 142 T CA -0.279 61.704 62.100 -0.195 0.000 0.967 142 T CB 1.384 70.084 68.868 -0.280 0.000 0.960 142 T HN 0.508 nan 8.240 nan 0.000 0.441 143 D N 1.880 122.113 120.400 -0.279 0.000 2.381 143 D HA 0.383 5.023 4.640 0.000 0.000 0.235 143 D C -1.000 175.167 176.300 -0.221 0.000 1.068 143 D CA -0.177 53.697 54.000 -0.209 0.000 0.832 143 D CB 0.709 41.436 40.800 -0.121 0.000 1.101 143 D HN 0.395 nan 8.370 nan 0.000 0.515 144 Y N 1.646 121.960 120.300 0.023 0.000 2.330 144 Y HA 0.323 4.873 4.550 0.000 0.000 0.336 144 Y C 0.528 176.401 175.900 -0.045 0.000 1.036 144 Y CA -0.852 57.315 58.100 0.111 0.000 1.125 144 Y CB 1.078 39.754 38.460 0.360 0.000 1.194 144 Y HN 0.125 nan 8.280 nan 0.000 0.469 145 M N 4.038 123.723 119.600 0.142 0.000 2.143 145 M HA 0.107 4.587 4.480 0.000 0.000 0.348 145 M C 0.559 176.838 176.300 -0.035 0.000 1.375 145 M CA -0.026 55.284 55.300 0.017 0.000 1.124 145 M CB 0.978 33.610 32.600 0.053 0.000 1.669 145 M HN 0.656 nan 8.290 nan 0.000 0.469 146 V N 2.514 122.291 119.914 -0.229 0.000 2.599 146 V HA 0.327 4.448 4.120 0.000 0.000 0.245 146 V C 1.271 177.481 176.094 0.194 0.000 1.046 146 V CA 1.180 63.344 62.300 -0.227 0.000 1.065 146 V CB -0.645 30.866 31.823 -0.520 0.000 0.703 146 V HN 1.073 nan 8.190 nan 0.000 0.464 147 G N -0.270 108.594 108.800 0.106 0.000 2.409 147 G HA2 -0.062 3.898 3.960 0.000 0.000 0.421 147 G HA3 -0.062 3.898 3.960 0.000 0.000 0.421 147 G C -0.533 174.399 174.900 0.053 0.000 1.259 147 G CA -0.209 44.932 45.100 0.069 0.000 1.011 147 G HN 0.270 nan 8.290 nan 0.000 0.497 148 S N -0.300 115.286 115.700 -0.189 0.000 2.472 148 S HA 0.820 5.290 4.470 0.000 0.000 0.303 148 S C -1.324 172.996 174.600 -0.467 0.000 1.099 148 S CA -0.293 57.820 58.200 -0.144 0.000 1.077 148 S CB 1.199 64.337 63.200 -0.103 0.000 1.031 148 S HN 0.585 nan 8.310 nan 0.000 0.487 149 Y N 0.095 120.355 120.300 -0.066 0.000 2.492 149 Y HA 0.638 5.188 4.550 0.000 0.000 0.346 149 Y C 0.609 176.515 175.900 0.010 0.000 0.997 149 Y CA -0.917 57.097 58.100 -0.143 0.000 1.025 149 Y CB 1.696 39.932 38.460 -0.372 0.000 1.263 149 Y HN 0.762 nan 8.280 nan 0.000 0.454 150 G N 1.704 110.626 108.800 0.204 0.000 2.491 150 G HA2 0.617 4.577 3.960 0.000 0.000 0.327 150 G HA3 0.617 4.577 3.960 0.000 0.000 0.327 150 G C -2.889 172.194 174.900 0.304 0.000 1.189 150 G CA -2.136 43.090 45.100 0.209 0.000 0.956 150 G HN 0.324 nan 8.290 nan 0.000 0.491 151 P HA 0.144 nan 4.420 nan 0.000 0.267 151 P C -0.342 177.039 177.300 0.135 0.000 1.200 151 P CA 0.143 63.342 63.100 0.165 0.000 0.772 151 P CB 1.331 33.093 31.700 0.103 0.000 0.855 152 R N 1.096 121.628 120.500 0.054 0.000 2.752 152 R HA 0.504 4.844 4.340 0.000 0.000 0.277 152 R C -0.169 176.063 176.300 -0.115 0.000 1.024 152 R CA -0.328 55.742 56.100 -0.050 0.000 0.866 152 R CB 0.369 30.580 30.300 -0.149 0.000 1.278 152 R HN 0.323 nan 8.270 nan 0.000 0.473 153 A N 0.766 123.503 122.820 -0.138 0.000 1.887 153 A HA 0.086 4.406 4.320 0.000 0.000 0.210 153 A C 0.219 177.693 177.584 -0.183 0.000 1.221 153 A CA 0.813 52.774 52.037 -0.127 0.000 0.635 153 A CB -0.487 18.459 19.000 -0.090 0.000 0.881 153 A HN 0.700 nan 8.150 nan 0.000 0.456 154 E N 1.326 121.387 120.200 -0.230 0.000 2.354 154 E HA 0.300 4.650 4.350 0.000 0.000 0.269 154 E C -0.902 175.459 176.600 -0.398 0.000 1.036 154 E CA -0.566 55.682 56.400 -0.253 0.000 0.876 154 E CB 0.509 30.086 29.700 -0.205 0.000 1.009 154 E HN 0.449 nan 8.360 nan 0.000 0.416 155 E N 1.398 121.404 120.200 -0.324 0.000 2.459 155 E HA -0.055 4.295 4.350 0.000 0.000 0.264 155 E C -0.890 175.411 176.600 -0.497 0.000 1.055 155 E CA 0.407 56.575 56.400 -0.386 0.000 0.957 155 E CB 0.299 29.843 29.700 -0.259 0.000 0.952 155 E HN 0.398 nan 8.360 nan 0.000 0.448 156 Y N 0.651 120.582 120.300 -0.615 0.000 2.403 156 Y HA 0.269 4.819 4.550 0.000 0.000 0.323 156 Y C 0.166 175.699 175.900 -0.610 0.000 1.226 156 Y CA -0.431 57.240 58.100 -0.716 0.000 1.235 156 Y CB 1.381 39.013 38.460 -1.381 0.000 1.248 156 Y HN 0.385 nan 8.280 nan 0.000 0.489 157 E N 1.946 122.106 120.200 -0.067 0.000 2.302 157 E HA 0.180 4.530 4.350 0.000 0.000 0.263 157 E C -1.838 174.889 176.600 0.212 0.000 0.897 157 E CA -0.631 55.794 56.400 0.042 0.000 0.809 157 E CB 1.721 31.408 29.700 -0.021 0.000 1.270 157 E HN 0.379 nan 8.360 nan 0.000 0.410 158 F N 4.326 124.393 119.950 0.196 0.000 2.411 158 F HA 0.428 4.955 4.527 0.000 0.000 0.350 158 F C -1.228 174.599 175.800 0.046 0.000 1.114 158 F CA -0.513 57.598 58.000 0.185 0.000 1.135 158 F CB 0.461 39.622 39.000 0.267 0.000 1.120 158 F HN 0.329 nan 8.300 nan 0.000 0.495 159 L N 5.984 126.675 121.223 -0.886 0.000 2.322 159 L HA 0.440 4.780 4.340 0.000 0.000 0.281 159 L C 0.182 176.393 176.870 -1.099 0.000 1.014 159 L CA -0.836 53.560 54.840 -0.740 0.000 0.815 159 L CB 2.140 43.983 42.059 -0.361 0.000 1.247 159 L HN 0.739 nan 8.230 nan 0.000 0.421 160 T N 0.422 114.525 114.554 -0.752 0.000 2.816 160 T HA 0.476 4.826 4.350 0.000 0.000 0.282 160 T C -2.469 172.063 174.700 -0.280 0.000 0.993 160 T CA -1.752 60.008 62.100 -0.566 0.000 0.994 160 T CB 1.022 69.564 68.868 -0.545 0.000 1.025 160 T HN 0.209 nan 8.240 nan 0.000 0.529 161 P HA 0.218 nan 4.420 nan 0.000 0.271 161 P C -0.481 176.755 177.300 -0.106 0.000 1.233 161 P CA -0.623 62.451 63.100 -0.044 0.000 0.789 161 P CB 0.251 31.992 31.700 0.068 0.000 0.951 162 V N 2.591 122.441 119.914 -0.107 0.000 2.599 162 V HA 0.017 4.137 4.120 0.000 0.000 0.300 162 V C 0.770 176.741 176.094 -0.206 0.000 1.034 162 V CA 0.817 63.019 62.300 -0.163 0.000 1.115 162 V CB -0.352 31.408 31.823 -0.104 0.000 0.934 162 V HN 0.492 nan 8.190 nan 0.000 0.485 163 E N 3.239 123.184 120.200 -0.425 0.000 2.339 163 E HA 0.546 4.896 4.350 0.000 0.000 0.262 163 E C -0.720 175.638 176.600 -0.404 0.000 0.934 163 E CA -0.778 55.354 56.400 -0.447 0.000 0.802 163 E CB 2.620 31.922 29.700 -0.663 0.000 1.275 163 E HN 0.742 nan 8.360 nan 0.000 0.427 164 E N 0.310 120.438 120.200 -0.119 0.000 2.218 164 E HA 0.506 4.856 4.350 0.000 0.000 0.263 164 E C -1.216 175.517 176.600 0.222 0.000 0.879 164 E CA -0.747 55.693 56.400 0.066 0.000 0.762 164 E CB 1.552 31.272 29.700 0.032 0.000 1.166 164 E HN 0.555 nan 8.360 nan 0.000 0.415 165 A N 6.249 129.265 122.820 0.327 0.000 2.548 165 A HA 0.207 4.527 4.320 0.000 0.000 0.247 165 A C -2.068 175.553 177.584 0.062 0.000 1.067 165 A CA -0.915 51.228 52.037 0.177 0.000 0.757 165 A CB -0.374 18.649 19.000 0.038 0.000 0.996 165 A HN 0.484 nan 8.150 nan 0.000 0.504 166 P HA 0.009 nan 4.420 nan 0.000 0.266 166 P C -0.520 176.788 177.300 0.013 0.000 1.186 166 P CA 0.341 63.446 63.100 0.009 0.000 0.767 166 P CB 0.508 32.201 31.700 -0.011 0.000 0.820 167 K N 1.331 121.742 120.400 0.019 0.000 2.318 167 K HA 0.580 4.900 4.320 0.000 0.000 0.249 167 K C -0.110 176.500 176.600 0.017 0.000 0.942 167 K CA -0.131 56.162 56.287 0.010 0.000 0.808 167 K CB 1.451 33.955 32.500 0.007 0.000 1.189 167 K HN 0.820 nan 8.250 nan 0.000 0.428 168 G N 2.167 110.973 108.800 0.011 0.000 2.710 168 G HA2 -0.253 3.707 3.960 0.000 0.000 0.668 168 G HA3 -0.253 3.707 3.960 0.000 0.000 0.668 168 G C 0.266 175.177 174.900 0.018 0.000 1.320 168 G CA -0.027 45.081 45.100 0.012 0.000 0.860 168 G HN 0.726 nan 8.290 nan 0.000 0.538 169 M N -0.460 119.147 119.600 0.013 0.000 2.331 169 M HA 0.036 4.516 4.480 0.000 0.000 0.260 169 M C 1.817 178.126 176.300 0.015 0.000 1.072 169 M CA 2.183 57.490 55.300 0.011 0.000 1.065 169 M CB -0.341 32.263 32.600 0.007 0.000 1.392 169 M HN 0.455 nan 8.290 nan 0.000 0.427 170 L N -1.934 119.304 121.223 0.024 0.000 2.857 170 L HA 0.334 4.675 4.340 0.000 0.000 0.249 170 L C 1.409 178.315 176.870 0.061 0.000 1.172 170 L CA 0.188 55.046 54.840 0.030 0.000 0.980 170 L CB -0.213 41.861 42.059 0.024 0.000 1.299 170 L HN 0.302 nan 8.230 nan 0.000 0.535 171 A N -0.656 122.211 122.820 0.078 0.000 2.048 171 A HA 0.222 4.542 4.320 0.000 0.000 0.197 171 A C 0.993 178.692 177.584 0.192 0.000 1.486 171 A CA -0.240 51.886 52.037 0.148 0.000 1.029 171 A CB 0.283 19.342 19.000 0.098 0.000 1.101 171 A HN 0.155 nan 8.150 nan 0.000 0.470 172 R N 0.200 120.761 120.500 0.101 0.000 2.697 172 R HA 0.401 4.741 4.340 0.000 0.000 0.265 172 R C 0.570 176.922 176.300 0.086 0.000 1.009 172 R CA 1.834 57.987 56.100 0.088 0.000 1.099 172 R CB 0.112 30.432 30.300 0.032 0.000 0.965 172 R HN 0.868 nan 8.270 nan 0.000 0.428 173 G N 0.083 108.941 108.800 0.097 0.000 2.369 173 G HA2 0.003 3.963 3.960 0.000 0.000 0.307 173 G HA3 0.003 3.963 3.960 0.000 0.000 0.307 173 G C -1.430 173.484 174.900 0.023 0.000 1.327 173 G CA -0.949 44.146 45.100 -0.009 0.000 0.963 173 G HN 0.498 nan 8.290 nan 0.000 0.590 174 S N -0.122 115.519 115.700 -0.097 0.000 2.480 174 S HA 0.745 5.215 4.470 0.000 0.000 0.286 174 S C -1.077 173.425 174.600 -0.163 0.000 1.180 174 S CA -0.217 57.971 58.200 -0.020 0.000 1.075 174 S CB 0.781 63.970 63.200 -0.018 0.000 0.996 174 S HN 0.455 nan 8.310 nan 0.000 0.487 175 Y N 0.559 120.845 120.300 -0.024 0.000 2.509 175 Y HA 0.547 5.097 4.550 0.000 0.000 0.341 175 Y C 0.498 176.352 175.900 -0.076 0.000 1.038 175 Y CA -0.850 57.224 58.100 -0.042 0.000 1.089 175 Y CB 1.806 40.228 38.460 -0.064 0.000 1.241 175 Y HN 0.465 nan 8.280 nan 0.000 0.468 176 S N 3.289 119.038 115.700 0.082 0.000 2.502 176 S HA 0.632 5.102 4.470 0.000 0.000 0.304 176 S C -1.140 173.432 174.600 -0.047 0.000 1.097 176 S CA -0.613 57.580 58.200 -0.012 0.000 1.045 176 S CB 0.483 63.687 63.200 0.007 0.000 1.019 176 S HN 0.325 nan 8.310 nan 0.000 0.481 177 I N 3.240 123.618 120.570 -0.319 0.000 2.339 177 I HA 0.412 4.582 4.170 0.000 0.000 0.290 177 I C 0.100 176.083 176.117 -0.222 0.000 0.994 177 I CA -0.608 60.440 61.300 -0.420 0.000 1.191 177 I CB 1.114 38.389 38.000 -1.207 0.000 1.343 177 I HN 0.450 nan 8.210 nan 0.000 0.458 178 K N 4.362 124.758 120.400 -0.007 0.000 2.292 178 K HA 0.444 4.764 4.320 0.000 0.000 0.270 178 K C -0.301 176.217 176.600 -0.136 0.000 1.062 178 K CA -0.151 56.132 56.287 -0.007 0.000 0.916 178 K CB 1.207 33.793 32.500 0.143 0.000 1.166 178 K HN 0.532 nan 8.250 nan 0.000 0.458 179 S N 2.301 117.815 115.700 -0.310 0.000 2.608 179 S HA 0.529 4.999 4.470 0.000 0.000 0.291 179 S C -0.571 173.647 174.600 -0.636 0.000 1.146 179 S CA -0.753 57.110 58.200 -0.563 0.000 1.043 179 S CB 1.557 64.168 63.200 -0.981 0.000 1.037 179 S HN 0.569 nan 8.310 nan 0.000 0.520 180 R N 1.201 121.461 120.500 -0.400 0.000 2.594 180 R HA 0.441 4.781 4.340 0.000 0.000 0.265 180 R C -2.289 174.156 176.300 0.242 0.000 1.070 180 R CA -0.520 55.536 56.100 -0.074 0.000 0.909 180 R CB 1.035 31.267 30.300 -0.113 0.000 1.243 180 R HN 0.547 nan 8.270 nan 0.000 0.455 181 F N 1.698 121.776 119.950 0.214 0.000 2.482 181 F HA 0.633 5.161 4.527 0.000 0.000 0.331 181 F C -0.303 175.591 175.800 0.156 0.000 1.115 181 F CA 0.034 58.179 58.000 0.241 0.000 0.955 181 F CB 2.283 41.476 39.000 0.322 0.000 1.136 181 F HN 0.520 nan 8.300 nan 0.000 0.452 182 T N 3.055 117.522 114.554 -0.144 0.000 2.731 182 T HA 0.543 4.893 4.350 0.000 0.000 0.300 182 T C -1.766 172.854 174.700 -0.134 0.000 1.283 182 T CA -0.461 61.585 62.100 -0.090 0.000 1.005 182 T CB 1.315 70.116 68.868 -0.111 0.000 1.420 182 T HN 0.675 nan 8.240 nan 0.000 0.503 183 D N -0.459 119.897 120.400 -0.072 0.000 2.781 183 D HA 0.451 5.091 4.640 0.000 0.000 0.295 183 D C 0.365 176.638 176.300 -0.046 0.000 1.143 183 D CA -0.493 53.484 54.000 -0.038 0.000 1.076 183 D CB -0.061 40.795 40.800 0.093 0.000 1.444 183 D HN 0.336 nan 8.370 nan 0.000 0.567 184 D N -0.435 119.950 120.400 -0.024 0.000 2.158 184 D HA -0.137 4.503 4.640 0.000 0.000 0.197 184 D C 0.789 177.076 176.300 -0.023 0.000 0.995 184 D CA 1.149 55.135 54.000 -0.023 0.000 0.846 184 D CB -0.204 40.590 40.800 -0.010 0.000 0.941 184 D HN 0.412 nan 8.370 nan 0.000 0.456 185 D N 0.716 121.106 120.400 -0.016 0.000 2.378 185 D HA -0.086 4.555 4.640 0.000 0.000 0.227 185 D C 0.572 176.843 176.300 -0.048 0.000 1.012 185 D CA 0.380 54.367 54.000 -0.022 0.000 0.905 185 D CB 0.232 41.028 40.800 -0.008 0.000 0.895 185 D HN 0.085 nan 8.370 nan 0.000 0.532 186 K N -0.152 120.208 120.400 -0.065 0.000 3.160 186 K HA -0.134 4.186 4.320 0.000 0.000 0.280 186 K C -0.144 176.385 176.600 -0.117 0.000 1.154 186 K CA 0.441 56.679 56.287 -0.081 0.000 0.822 186 K CB -3.023 29.444 32.500 -0.054 0.000 1.239 186 K HN 0.172 nan 8.250 nan 0.000 0.489 187 T N 1.597 116.041 114.554 -0.184 0.000 2.930 187 T HA 0.057 4.407 4.350 0.000 0.000 0.306 187 T C 0.440 174.921 174.700 -0.366 0.000 1.045 187 T CA -0.165 61.764 62.100 -0.285 0.000 1.134 187 T CB 0.859 69.480 68.868 -0.412 0.000 0.961 187 T HN 0.112 nan 8.240 nan 0.000 0.545 188 D N 1.019 121.289 120.400 -0.217 0.000 2.563 188 D HA 0.080 4.720 4.640 0.000 0.000 0.222 188 D C 1.186 177.471 176.300 -0.024 0.000 1.145 188 D CA -0.333 53.611 54.000 -0.094 0.000 1.001 188 D CB -0.064 40.730 40.800 -0.010 0.000 1.049 188 D HN 0.493 nan 8.370 nan 0.000 0.515 189 H N 1.775 120.935 119.070 0.150 0.000 2.457 189 H HA 0.065 4.621 4.556 0.000 0.000 0.297 189 H C 0.364 175.828 175.328 0.226 0.000 1.092 189 H CA 0.750 56.915 56.048 0.195 0.000 1.309 189 H CB 0.242 30.164 29.762 0.268 0.000 1.382 189 H HN 0.318 nan 8.280 nan 0.000 0.535 190 L N -0.713 120.737 121.223 0.379 0.000 3.355 190 L HA 0.199 4.540 4.340 0.000 0.000 0.251 190 L C -1.422 175.744 176.870 0.494 0.000 0.980 190 L CA -0.185 54.894 54.840 0.397 0.000 1.051 190 L CB 1.406 43.699 42.059 0.389 0.000 1.710 190 L HN -0.156 nan 8.230 nan 0.000 0.469 191 S N 3.271 119.227 115.700 0.428 0.000 2.557 191 S HA 0.898 5.368 4.470 0.000 0.000 0.291 191 S C -1.635 173.245 174.600 0.467 0.000 1.116 191 S CA -0.368 58.022 58.200 0.316 0.000 0.992 191 S CB 1.312 64.599 63.200 0.145 0.000 1.028 191 S HN 0.750 nan 8.310 nan 0.000 0.484 192 W N 1.446 122.893 121.300 0.245 0.000 3.075 192 W HA 0.812 5.472 4.660 0.000 0.000 0.334 192 W C -1.322 175.425 176.519 0.381 0.000 1.243 192 W CA -0.750 56.774 57.345 0.297 0.000 1.170 192 W CB 0.755 30.422 29.460 0.345 0.000 1.452 192 W HN 0.542 nan 8.180 nan 0.000 0.572 193 E N 2.171 122.681 120.200 0.517 0.000 2.266 193 E HA 0.521 4.871 4.350 0.000 0.000 0.268 193 E C -1.069 175.911 176.600 0.633 0.000 0.879 193 E CA -0.810 55.820 56.400 0.383 0.000 0.762 193 E CB 1.676 31.493 29.700 0.195 0.000 1.199 193 E HN 0.561 nan 8.360 nan 0.000 0.422 194 W N 2.070 123.501 121.300 0.218 0.000 3.042 194 W HA 0.524 5.184 4.660 0.000 0.000 0.342 194 W C -1.362 175.233 176.519 0.125 0.000 1.240 194 W CA -0.973 56.479 57.345 0.178 0.000 1.166 194 W CB 0.193 29.756 29.460 0.173 0.000 1.469 194 W HN 0.280 nan 8.180 nan 0.000 0.579 195 N N 1.695 120.515 118.700 0.200 0.000 2.321 195 N HA 0.536 5.276 4.740 0.000 0.000 0.299 195 N C -1.599 174.008 175.510 0.162 0.000 1.048 195 N CA -0.601 52.490 53.050 0.069 0.000 0.836 195 N CB 2.692 41.222 38.487 0.072 0.000 1.269 195 N HN 0.448 nan 8.380 nan 0.000 0.486 196 L N 1.530 122.809 121.223 0.093 0.000 2.377 196 L HA 0.448 4.789 4.340 0.000 0.000 0.270 196 L C -0.727 176.251 176.870 0.179 0.000 0.991 196 L CA -0.144 54.802 54.840 0.177 0.000 0.851 196 L CB 1.283 43.367 42.059 0.042 0.000 1.218 196 L HN 0.394 nan 8.230 nan 0.000 0.420 197 T N 6.440 121.099 114.554 0.175 0.000 2.767 197 T HA 0.581 4.932 4.350 0.000 0.000 0.284 197 T C 0.067 174.831 174.700 0.107 0.000 0.973 197 T CA -0.056 62.134 62.100 0.150 0.000 0.996 197 T CB 0.658 69.593 68.868 0.112 0.000 0.927 197 T HN 0.416 nan 8.240 nan 0.000 0.456 198 I N 3.885 124.527 120.570 0.119 0.000 2.336 198 I HA 0.434 4.605 4.170 0.000 0.000 0.292 198 I C 0.450 176.569 176.117 0.004 0.000 0.991 198 I CA -0.602 60.719 61.300 0.035 0.000 1.227 198 I CB 1.024 39.062 38.000 0.063 0.000 1.366 198 I HN 0.400 nan 8.210 nan 0.000 0.466 199 K N 4.437 124.794 120.400 -0.073 0.000 2.261 199 K HA 0.394 4.714 4.320 0.000 0.000 0.242 199 K C 0.537 177.063 176.600 -0.123 0.000 1.083 199 K CA -0.997 55.245 56.287 -0.074 0.000 0.880 199 K CB 1.960 34.424 32.500 -0.060 0.000 1.353 199 K HN 0.343 nan 8.250 nan 0.000 0.486 200 K N 0.405 120.751 120.400 -0.091 0.000 2.116 200 K HA -0.023 4.297 4.320 0.000 0.000 0.203 200 K C -0.380 176.135 176.600 -0.142 0.000 1.052 200 K CA 1.437 57.668 56.287 -0.092 0.000 0.952 200 K CB 0.338 32.811 32.500 -0.046 0.000 0.729 200 K HN 0.425 nan 8.250 nan 0.000 0.446 201 D N -2.342 117.976 120.400 -0.137 0.000 2.581 201 D HA 0.090 4.730 4.640 0.000 0.000 0.232 201 D C 0.093 176.311 176.300 -0.137 0.000 1.143 201 D CA -0.586 53.326 54.000 -0.147 0.000 0.881 201 D CB 0.704 41.498 40.800 -0.011 0.000 1.500 201 D HN -0.007 nan 8.370 nan 0.000 0.458 202 W N 1.596 122.914 121.300 0.030 0.000 2.322 202 W HA -0.153 4.507 4.660 0.000 0.000 0.326 202 W C 1.761 178.300 176.519 0.034 0.000 1.224 202 W CA 0.641 58.005 57.345 0.032 0.000 1.257 202 W CB -0.237 29.238 29.460 0.026 0.000 1.174 202 W HN 0.217 nan 8.180 nan 0.000 0.460 203 K N 0.000 120.576 120.400 0.293 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.389 56.287 0.170 0.000 0.838 203 K CB 0.000 32.578 32.500 0.131 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543