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 2f1w_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFYPDRPHQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAWD 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.783 174.700 0.139 0.000 1.109 63 T CA 0.000 62.183 62.100 0.139 0.000 1.349 63 T CB 0.000 68.997 68.868 0.216 0.000 0.612 64 S N -0.437 115.318 115.700 0.091 0.000 2.507 64 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 64 S C 1.042 175.604 174.600 -0.064 0.000 0.988 64 S CA 0.648 58.831 58.200 -0.029 0.000 0.944 64 S CB -0.550 62.482 63.200 -0.280 0.000 0.762 64 S HN 0.672 nan 8.310 nan 0.000 0.526 65 W N 3.629 124.959 121.300 0.050 0.000 3.388 65 W HA 0.329 4.989 4.660 -0.000 0.000 0.324 65 W C 0.899 177.456 176.519 0.064 0.000 1.250 65 W CA -1.112 56.272 57.345 0.064 0.000 1.809 65 W CB -0.122 29.364 29.460 0.043 0.000 1.083 65 W HN 0.274 nan 8.180 nan 0.000 0.685 66 R N 0.410 121.036 120.500 0.210 0.000 2.756 66 R HA 0.072 4.412 4.340 -0.000 0.000 0.264 66 R C 1.230 177.597 176.300 0.111 0.000 1.026 66 R CA 0.896 57.082 56.100 0.143 0.000 1.121 66 R CB 0.191 30.552 30.300 0.101 0.000 0.999 66 R HN 0.068 nan 8.270 nan 0.000 0.449 67 S N -0.370 115.382 115.700 0.086 0.000 2.528 67 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 67 S C 0.060 174.638 174.600 -0.036 0.000 0.985 67 S CA 0.293 58.525 58.200 0.053 0.000 0.914 67 S CB -0.426 62.815 63.200 0.068 0.000 0.776 67 S HN 0.814 nan 8.310 nan 0.000 0.526 68 E N -0.739 119.434 120.200 -0.045 0.000 2.423 68 E HA 0.764 5.114 4.350 -0.000 0.000 0.280 68 E C -1.265 175.295 176.600 -0.067 0.000 1.030 68 E CA -1.332 54.975 56.400 -0.154 0.000 0.812 68 E CB 1.215 30.843 29.700 -0.119 0.000 1.313 68 E HN 0.298 nan 8.360 nan 0.000 0.456 69 A N 0.633 123.382 122.820 -0.118 0.000 2.586 69 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 69 A C -1.337 176.356 177.584 0.182 0.000 1.062 69 A CA -0.671 51.409 52.037 0.070 0.000 0.666 69 A CB 2.031 21.056 19.000 0.042 0.000 1.281 69 A HN 0.457 nan 8.150 nan 0.000 0.421 70 T N 1.647 116.382 114.554 0.303 0.000 2.841 70 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 70 T C -0.909 174.006 174.700 0.358 0.000 0.991 70 T CA -0.064 62.236 62.100 0.334 0.000 0.966 70 T CB 0.328 69.373 68.868 0.296 0.000 0.962 70 T HN 1.138 nan 8.240 nan 0.000 0.438 71 F N 0.928 120.951 119.950 0.121 0.000 2.599 71 F HA 0.886 5.413 4.527 -0.001 0.000 0.311 71 F C -0.897 175.003 175.800 0.167 0.000 1.076 71 F CA -1.375 56.699 58.000 0.122 0.000 0.937 71 F CB 1.457 40.510 39.000 0.089 0.000 1.282 71 F HN 0.244 nan 8.300 nan 0.000 0.460 72 Q N 2.167 122.131 119.800 0.274 0.000 2.351 72 Q HA 0.650 4.990 4.340 -0.000 0.000 0.273 72 Q C -1.883 174.350 176.000 0.388 0.000 1.077 72 Q CA -0.677 55.257 55.803 0.218 0.000 0.843 72 Q CB 2.793 31.638 28.738 0.178 0.000 1.367 72 Q HN 0.685 nan 8.270 nan 0.000 0.449 73 F N 0.215 120.264 119.950 0.166 0.000 2.617 73 F HA 0.472 4.999 4.527 -0.001 0.000 0.325 73 F C -1.238 174.689 175.800 0.212 0.000 1.179 73 F CA -0.649 57.461 58.000 0.184 0.000 0.965 73 F CB 1.583 40.679 39.000 0.160 0.000 1.232 73 F HN 0.411 nan 8.300 nan 0.000 0.461 74 T N 6.148 120.700 114.554 -0.003 0.000 2.733 74 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 74 T C -0.524 173.980 174.700 -0.327 0.000 0.956 74 T CA -0.385 61.657 62.100 -0.096 0.000 0.987 74 T CB 1.041 69.937 68.868 0.046 0.000 0.920 74 T HN 0.327 nan 8.240 nan 0.000 0.470 75 V N 5.190 124.933 119.914 -0.285 0.000 2.385 75 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 75 V C 0.613 176.745 176.094 0.063 0.000 1.043 75 V CA -0.593 61.594 62.300 -0.188 0.000 0.906 75 V CB 0.603 32.432 31.823 0.011 0.000 0.995 75 V HN 0.833 nan 8.190 nan 0.000 0.467 76 E N 3.904 124.134 120.200 0.049 0.000 2.314 76 E HA 0.492 4.842 4.350 -0.000 0.000 0.262 76 E C 0.083 176.755 176.600 0.121 0.000 1.093 76 E CA -0.803 55.648 56.400 0.085 0.000 0.908 76 E CB 0.550 30.285 29.700 0.058 0.000 1.091 76 E HN 0.447 nan 8.360 nan 0.000 0.425 77 R N 0.566 121.137 120.500 0.118 0.000 3.322 77 R HA -0.259 4.081 4.340 -0.000 0.000 0.253 77 R C 0.576 176.973 176.300 0.162 0.000 0.987 77 R CA 0.052 56.223 56.100 0.119 0.000 0.666 77 R CB -1.864 28.485 30.300 0.080 0.000 1.072 77 R HN 0.567 nan 8.270 nan 0.000 0.447 78 F N 1.462 121.448 119.950 0.060 0.000 2.120 78 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 78 F C 2.538 178.456 175.800 0.198 0.000 1.095 78 F CA 2.238 60.285 58.000 0.078 0.000 1.249 78 F CB -0.150 38.835 39.000 -0.025 0.000 0.995 78 F HN 0.312 nan 8.300 nan 0.000 0.480 79 S N 0.005 115.885 115.700 0.300 0.000 2.440 79 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 79 S C 1.754 176.509 174.600 0.258 0.000 1.010 79 S CA 1.180 59.586 58.200 0.343 0.000 0.972 79 S CB -0.655 62.701 63.200 0.259 0.000 0.774 79 S HN 0.559 nan 8.310 nan 0.000 0.501 80 R N 0.003 120.588 120.500 0.142 0.000 2.362 80 R HA 0.388 4.727 4.340 -0.000 0.000 0.227 80 R C -0.198 176.117 176.300 0.025 0.000 0.905 80 R CA -0.401 55.742 56.100 0.071 0.000 1.067 80 R CB -0.152 30.181 30.300 0.056 0.000 1.078 80 R HN 0.304 nan 8.270 nan 0.000 0.516 81 L N 2.178 123.406 121.223 0.010 0.000 2.628 81 L HA -0.062 4.278 4.340 -0.000 0.000 0.274 81 L C 0.614 177.446 176.870 -0.065 0.000 1.209 81 L CA 0.822 55.640 54.840 -0.036 0.000 0.930 81 L CB 0.737 42.725 42.059 -0.119 0.000 1.183 81 L HN 0.113 nan 8.230 nan 0.000 0.492 82 S N 2.887 118.556 115.700 -0.051 0.000 2.855 82 S HA 0.433 4.903 4.470 -0.000 0.000 0.249 82 S C -0.188 174.384 174.600 -0.047 0.000 1.033 82 S CA -0.029 58.127 58.200 -0.072 0.000 1.038 82 S CB -0.306 62.857 63.200 -0.062 0.000 0.960 82 S HN 0.807 nan 8.310 nan 0.000 0.548 83 E N -0.484 119.702 120.200 -0.023 0.000 2.415 83 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 83 E C -1.266 175.348 176.600 0.023 0.000 1.094 83 E CA -1.068 55.330 56.400 -0.004 0.000 0.881 83 E CB 0.435 30.135 29.700 0.000 0.000 1.581 83 E HN -0.034 nan 8.360 nan 0.000 0.460 84 S N 0.234 115.952 115.700 0.029 0.000 2.537 84 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 84 S C -0.327 174.313 174.600 0.065 0.000 1.272 84 S CA -0.302 57.929 58.200 0.051 0.000 1.050 84 S CB 0.606 63.823 63.200 0.028 0.000 0.961 84 S HN 0.801 nan 8.310 nan 0.000 0.496 85 V N 3.875 123.855 119.914 0.110 0.000 2.823 85 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 85 V C -0.987 175.203 176.094 0.159 0.000 1.072 85 V CA -1.041 61.354 62.300 0.158 0.000 0.937 85 V CB 1.631 33.603 31.823 0.247 0.000 1.013 85 V HN 0.682 nan 8.190 nan 0.000 0.430 86 L N 3.294 124.535 121.223 0.030 0.000 2.334 86 L HA 0.652 4.992 4.340 -0.000 0.000 0.276 86 L C 0.703 177.210 176.870 -0.605 0.000 1.014 86 L CA -0.000 54.727 54.840 -0.189 0.000 0.815 86 L CB 2.190 44.177 42.059 -0.121 0.000 1.268 86 L HN 1.150 nan 8.230 nan 0.000 0.428 87 S N 3.444 118.525 115.700 -1.032 0.000 2.645 87 S HA 0.590 5.060 4.470 -0.000 0.000 0.266 87 S C -2.398 171.936 174.600 -0.444 0.000 1.258 87 S CA -0.954 56.491 58.200 -1.258 0.000 0.990 87 S CB 0.947 63.599 63.200 -0.913 0.000 0.967 87 S HN 0.482 nan 8.310 nan 0.000 0.556 88 P HA 0.318 nan 4.420 nan 0.000 0.274 88 P C -2.693 174.473 177.300 -0.222 0.000 1.256 88 P CA -1.556 61.453 63.100 -0.152 0.000 0.795 88 P CB -0.735 30.935 31.700 -0.050 0.000 1.038 89 P HA 0.080 nan 4.420 nan 0.000 0.280 89 P C -0.645 176.309 177.300 -0.575 0.000 1.244 89 P CA -0.085 62.720 63.100 -0.492 0.000 0.784 89 P CB 0.624 31.961 31.700 -0.606 0.000 0.913 90 C N 5.777 124.606 119.300 -0.785 0.000 2.298 90 C HA 0.568 5.027 4.460 -0.000 0.000 0.323 90 C C -0.424 174.253 174.990 -0.522 0.000 1.284 90 C CA -0.738 57.868 59.018 -0.688 0.000 1.577 90 C CB -1.539 25.399 27.740 -1.337 0.000 2.249 90 C HN 0.423 nan 8.230 nan 0.000 0.497 91 F N 5.133 124.989 119.950 -0.157 0.000 2.420 91 F HA 0.583 5.110 4.527 -0.001 0.000 0.352 91 F C 0.425 176.201 175.800 -0.039 0.000 1.108 91 F CA -0.060 57.893 58.000 -0.079 0.000 1.162 91 F CB 1.236 40.150 39.000 -0.143 0.000 1.118 91 F HN 0.299 nan 8.300 nan 0.000 0.510 92 V N 4.370 124.413 119.914 0.215 0.000 2.733 92 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 92 V C -0.148 176.074 176.094 0.212 0.000 1.084 92 V CA -1.305 61.057 62.300 0.104 0.000 0.905 92 V CB 1.866 33.559 31.823 -0.217 0.000 1.010 92 V HN 0.686 nan 8.190 nan 0.000 0.424 93 R N 3.303 123.872 120.500 0.115 0.000 3.525 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.276 93 R C 0.770 176.958 176.300 -0.186 0.000 1.116 93 R CA 0.916 57.079 56.100 0.106 0.000 0.745 93 R CB -2.034 28.395 30.300 0.214 0.000 1.185 93 R HN 1.133 nan 8.270 nan 0.000 0.454 94 N N -1.036 117.403 118.700 -0.434 0.000 2.708 94 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 94 N C -0.818 174.518 175.510 -0.290 0.000 1.123 94 N CA 1.598 54.205 53.050 -0.739 0.000 0.739 94 N CB -0.446 36.889 38.487 -1.919 0.000 1.113 94 N HN 0.534 nan 8.380 nan 0.000 0.561 95 L N 0.084 121.240 121.223 -0.112 0.000 2.342 95 L HA 0.620 4.959 4.340 -0.000 0.000 0.271 95 L C -2.127 174.479 176.870 -0.440 0.000 1.008 95 L CA -1.904 52.753 54.840 -0.305 0.000 0.818 95 L CB 2.070 43.834 42.059 -0.491 0.000 1.296 95 L HN -0.088 nan 8.230 nan 0.000 0.427 96 P HA 0.124 nan 4.420 nan 0.000 0.292 96 P C -1.620 175.186 177.300 -0.823 0.000 1.326 96 P CA -0.366 62.137 63.100 -0.995 0.000 0.787 96 P CB 0.300 31.494 31.700 -0.843 0.000 0.903 97 W N 4.180 125.098 121.300 -0.636 0.000 2.469 97 W HA 0.501 5.161 4.660 -0.000 0.000 0.320 97 W C 0.509 176.794 176.519 -0.390 0.000 1.086 97 W CA -0.263 56.828 57.345 -0.423 0.000 1.211 97 W CB 1.762 31.025 29.460 -0.329 0.000 1.298 97 W HN 0.160 nan 8.180 nan 0.000 0.525 98 K N 2.660 123.115 120.400 0.091 0.000 2.482 98 K HA 0.601 4.921 4.320 -0.000 0.000 0.257 98 K C -1.111 175.678 176.600 0.315 0.000 0.969 98 K CA -1.100 55.263 56.287 0.126 0.000 0.842 98 K CB 2.618 35.077 32.500 -0.069 0.000 1.359 98 K HN 0.319 nan 8.250 nan 0.000 0.441 99 I N 2.661 123.403 120.570 0.287 0.000 2.353 99 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 99 I C -0.358 175.854 176.117 0.159 0.000 0.992 99 I CA -0.474 60.997 61.300 0.285 0.000 1.268 99 I CB 1.024 39.214 38.000 0.317 0.000 1.387 99 I HN 0.356 nan 8.210 nan 0.000 0.478 100 M N 6.541 126.301 119.600 0.267 0.000 2.294 100 M HA 0.545 5.025 4.480 -0.000 0.000 0.335 100 M C -1.124 175.322 176.300 0.244 0.000 1.079 100 M CA -0.743 54.688 55.300 0.219 0.000 0.982 100 M CB 2.152 34.888 32.600 0.226 0.000 1.651 100 M HN 0.195 nan 8.290 nan 0.000 0.437 101 V N 5.210 125.203 119.914 0.133 0.000 2.638 101 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 101 V C -0.415 175.752 176.094 0.121 0.000 1.052 101 V CA -0.645 61.660 62.300 0.007 0.000 0.885 101 V CB 2.091 33.674 31.823 -0.401 0.000 0.999 101 V HN 0.955 nan 8.190 nan 0.000 0.424 102 M N 5.334 125.058 119.600 0.207 0.000 2.490 102 M HA 0.644 5.124 4.480 -0.000 0.000 0.286 102 M C -3.417 173.042 176.300 0.265 0.000 1.185 102 M CA -1.729 53.685 55.300 0.190 0.000 0.912 102 M CB 2.401 35.087 32.600 0.143 0.000 1.744 102 M HN 0.342 nan 8.290 nan 0.000 0.494 103 P HA 0.408 nan 4.420 nan 0.000 0.275 103 P C -1.094 176.297 177.300 0.151 0.000 1.227 103 P CA -0.099 63.077 63.100 0.126 0.000 0.781 103 P CB 0.810 32.354 31.700 -0.260 0.000 0.906 104 R N 1.898 122.543 120.500 0.242 0.000 2.795 104 R HA 0.441 4.781 4.340 -0.000 0.000 0.275 104 R C -0.787 175.685 176.300 0.287 0.000 0.981 104 R CA -0.947 55.323 56.100 0.283 0.000 0.917 104 R CB 1.221 31.792 30.300 0.451 0.000 1.202 104 R HN 0.469 nan 8.270 nan 0.000 0.469 105 F N 2.461 122.402 119.950 -0.015 0.000 2.404 105 F HA 0.366 4.893 4.527 0.000 0.000 0.358 105 F C -1.208 174.398 175.800 -0.324 0.000 1.120 105 F CA -0.621 57.318 58.000 -0.101 0.000 1.144 105 F CB 0.303 39.218 39.000 -0.143 0.000 1.133 105 F HN 0.342 nan 8.300 nan 0.000 0.495 106 Y N 8.473 128.468 120.300 -0.508 0.000 2.333 106 Y HA 0.269 4.819 4.550 -0.000 0.000 0.324 106 Y C -1.749 173.831 175.900 -0.534 0.000 1.033 106 Y CA -1.784 55.991 58.100 -0.542 0.000 1.224 106 Y CB 1.393 39.743 38.460 -0.183 0.000 1.120 106 Y HN 0.437 nan 8.280 nan 0.000 0.457 107 P HA -0.232 nan 4.420 nan 0.000 0.216 107 P C 0.420 177.682 177.300 -0.063 0.000 1.157 107 P CA 1.945 64.878 63.100 -0.278 0.000 0.880 107 P CB 0.631 32.198 31.700 -0.222 0.000 0.791 108 D N -1.244 119.135 120.400 -0.035 0.000 2.183 108 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 108 D C 1.284 177.590 176.300 0.009 0.000 0.969 108 D CA 0.610 54.609 54.000 -0.001 0.000 0.842 108 D CB -0.751 40.050 40.800 0.002 0.000 0.957 108 D HN 0.048 nan 8.370 nan 0.000 0.484 109 R N 1.632 122.150 120.500 0.029 0.000 2.811 109 R HA -0.005 4.335 4.340 -0.000 0.000 0.265 109 R C -1.369 174.955 176.300 0.040 0.000 1.026 109 R CA -0.788 55.333 56.100 0.035 0.000 1.142 109 R CB 0.032 30.385 30.300 0.089 0.000 1.027 109 R HN -0.049 nan 8.270 nan 0.000 0.465 110 P HA -0.240 nan 4.420 nan 0.000 0.219 110 P C -0.023 177.300 177.300 0.038 0.000 1.158 110 P CA 1.981 65.014 63.100 -0.110 0.000 0.895 110 P CB -0.083 31.403 31.700 -0.356 0.000 0.792 111 H N -2.141 116.984 119.070 0.092 0.000 2.767 111 H HA 0.230 4.786 4.556 0.000 0.000 0.260 111 H C 0.102 175.490 175.328 0.100 0.000 1.172 111 H CA -0.482 55.622 56.048 0.093 0.000 1.048 111 H CB 0.257 30.094 29.762 0.124 0.000 1.697 111 H HN 0.053 nan 8.280 nan 0.000 0.606 112 Q N 0.650 120.584 119.800 0.223 0.000 2.461 112 Q HA -0.230 4.109 4.340 -0.000 0.000 0.273 112 Q C -0.256 175.870 176.000 0.210 0.000 1.163 112 Q CA 0.944 56.852 55.803 0.175 0.000 0.929 112 Q CB -0.918 27.979 28.738 0.265 0.000 1.334 112 Q HN 0.442 nan 8.270 nan 0.000 0.499 113 K N 0.617 121.153 120.400 0.227 0.000 2.468 113 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 113 K C -0.934 175.877 176.600 0.352 0.000 0.932 113 K CA -0.053 56.363 56.287 0.215 0.000 0.794 113 K CB 1.700 34.207 32.500 0.011 0.000 1.241 113 K HN 0.159 nan 8.250 nan 0.000 0.428 114 S N 0.680 116.623 115.700 0.405 0.000 2.661 114 S HA 0.555 5.024 4.470 -0.000 0.000 0.285 114 S C -0.973 173.981 174.600 0.591 0.000 1.138 114 S CA -0.841 57.627 58.200 0.446 0.000 0.855 114 S CB 1.614 64.980 63.200 0.277 0.000 1.136 114 S HN 0.209 nan 8.310 nan 0.000 0.484 115 V N 1.498 121.743 119.914 0.552 0.000 2.407 115 V HA 0.661 4.780 4.120 -0.000 0.000 0.278 115 V C 0.994 177.394 176.094 0.510 0.000 1.037 115 V CA -0.075 62.589 62.300 0.607 0.000 0.900 115 V CB 0.821 32.974 31.823 0.550 0.000 0.983 115 V HN 1.102 nan 8.190 nan 0.000 0.459 116 G N 4.011 113.106 108.800 0.492 0.000 2.356 116 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 116 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 116 G C -1.202 173.975 174.900 0.462 0.000 1.145 116 G CA -0.128 45.271 45.100 0.497 0.000 0.850 116 G HN 0.451 nan 8.290 nan 0.000 0.487 117 F N 3.100 123.053 119.950 0.006 0.000 2.617 117 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 117 F C -1.951 173.655 175.800 -0.324 0.000 1.179 117 F CA -2.538 55.398 58.000 -0.107 0.000 0.965 117 F CB 1.136 39.920 39.000 -0.361 0.000 1.232 117 F HN 0.326 nan 8.300 nan 0.000 0.461 118 F N 5.399 125.537 119.950 0.314 0.000 2.603 118 F HA 0.622 5.149 4.527 -0.000 0.000 0.317 118 F C -1.068 174.833 175.800 0.168 0.000 1.066 118 F CA -1.235 56.829 58.000 0.107 0.000 0.941 118 F CB 1.808 40.862 39.000 0.091 0.000 1.291 118 F HN 0.272 nan 8.300 nan 0.000 0.472 119 L N 2.362 123.812 121.223 0.377 0.000 2.296 119 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 119 L C -0.704 176.468 176.870 0.503 0.000 1.023 119 L CA -0.214 54.873 54.840 0.411 0.000 0.812 119 L CB 1.320 43.626 42.059 0.411 0.000 1.223 119 L HN 0.710 nan 8.230 nan 0.000 0.421 120 Q N 4.507 124.516 119.800 0.348 0.000 2.342 120 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 120 Q C -1.790 174.186 176.000 -0.041 0.000 1.038 120 Q CA -0.684 55.254 55.803 0.226 0.000 0.832 120 Q CB 2.002 30.810 28.738 0.118 0.000 1.323 120 Q HN 0.840 nan 8.270 nan 0.000 0.448 121 C N 4.324 123.514 119.300 -0.184 0.000 2.431 121 C HA 0.448 4.908 4.460 -0.000 0.000 0.321 121 C C -0.015 174.618 174.990 -0.594 0.000 1.202 121 C CA -0.205 58.355 59.018 -0.763 0.000 1.398 121 C CB 0.137 27.035 27.740 -1.404 0.000 2.047 121 C HN 1.148 nan 8.230 nan 0.000 0.465 122 N N 2.812 121.025 118.700 -0.811 0.000 2.716 122 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 122 N C 0.883 176.135 175.510 -0.429 0.000 1.033 122 N CA 1.130 53.699 53.050 -0.801 0.000 0.727 122 N CB -0.691 36.868 38.487 -1.546 0.000 0.950 122 N HN 0.942 nan 8.380 nan 0.000 0.541 123 A N -0.301 122.379 122.820 -0.235 0.000 1.969 123 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 123 A C 1.855 179.395 177.584 -0.074 0.000 1.169 123 A CA 1.555 53.545 52.037 -0.078 0.000 0.635 123 A CB -0.164 18.802 19.000 -0.056 0.000 0.810 123 A HN 0.647 nan 8.150 nan 0.000 0.445 124 E N 0.139 120.265 120.200 -0.125 0.000 2.358 124 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 124 E C 0.701 177.252 176.600 -0.081 0.000 1.010 124 E CA 0.228 56.574 56.400 -0.091 0.000 0.856 124 E CB 0.035 29.676 29.700 -0.099 0.000 0.795 124 E HN 0.442 nan 8.360 nan 0.000 0.504 125 S N 0.837 116.463 115.700 -0.124 0.000 2.562 125 S HA -0.030 4.440 4.470 -0.000 0.000 0.281 125 S C 0.485 175.083 174.600 -0.004 0.000 1.333 125 S CA -0.452 57.687 58.200 -0.102 0.000 1.052 125 S CB 0.615 63.681 63.200 -0.224 0.000 0.884 125 S HN 0.049 nan 8.310 nan 0.000 0.506 126 D N 2.276 122.680 120.400 0.006 0.000 2.339 126 D HA 0.065 4.704 4.640 -0.000 0.000 0.217 126 D C 0.474 176.807 176.300 0.054 0.000 1.050 126 D CA 0.209 54.229 54.000 0.033 0.000 0.856 126 D CB 0.185 40.992 40.800 0.012 0.000 0.922 126 D HN 0.445 nan 8.370 nan 0.000 0.518 127 S N 0.575 116.327 115.700 0.086 0.000 2.562 127 S HA 0.110 4.580 4.470 -0.000 0.000 0.281 127 S C 1.163 175.872 174.600 0.182 0.000 1.333 127 S CA -0.022 58.262 58.200 0.139 0.000 1.052 127 S CB 0.700 64.015 63.200 0.191 0.000 0.884 127 S HN 0.237 nan 8.310 nan 0.000 0.506 128 T N 0.709 115.241 114.554 -0.037 0.000 3.200 128 T HA 0.341 4.691 4.350 -0.000 0.000 0.284 128 T C 0.085 174.608 174.700 -0.294 0.000 1.009 128 T CA -0.494 61.314 62.100 -0.487 0.000 0.907 128 T CB 0.058 68.526 68.868 -0.667 0.000 1.120 128 T HN 0.347 nan 8.240 nan 0.000 0.534 129 S N 2.303 118.002 115.700 -0.002 0.000 2.668 129 S HA 0.364 4.833 4.470 -0.000 0.000 0.244 129 S C -0.427 174.266 174.600 0.154 0.000 1.140 129 S CA -1.204 57.015 58.200 0.032 0.000 1.134 129 S CB -0.116 63.105 63.200 0.035 0.000 0.954 129 S HN 0.731 nan 8.310 nan 0.000 0.490 130 W N 1.008 122.353 121.300 0.074 0.000 2.929 130 W HA 0.838 5.498 4.660 -0.000 0.000 0.345 130 W C -0.702 175.895 176.519 0.130 0.000 1.151 130 W CA -1.121 56.271 57.345 0.079 0.000 1.111 130 W CB 0.781 30.270 29.460 0.048 0.000 1.449 130 W HN 0.226 nan 8.180 nan 0.000 0.572 131 S N -0.350 115.568 115.700 0.364 0.000 2.552 131 S HA 0.708 5.178 4.470 -0.000 0.000 0.272 131 S C -1.167 173.663 174.600 0.384 0.000 1.150 131 S CA -0.303 58.010 58.200 0.188 0.000 0.849 131 S CB 0.881 64.082 63.200 0.002 0.000 1.113 131 S HN 1.633 nan 8.310 nan 0.000 0.458 132 C N 2.981 122.512 119.300 0.386 0.000 2.817 132 C HA 0.771 5.231 4.460 -0.000 0.000 0.385 132 C C -0.668 174.578 174.990 0.427 0.000 1.050 132 C CA -0.536 58.743 59.018 0.436 0.000 1.245 132 C CB 0.583 28.649 27.740 0.545 0.000 1.706 132 C HN 1.025 nan 8.230 nan 0.000 0.488 133 H N 2.945 122.168 119.070 0.255 0.000 2.562 133 H HA 0.781 5.337 4.556 -0.000 0.000 0.314 133 H C -0.148 175.327 175.328 0.245 0.000 1.079 133 H CA 1.106 57.272 56.048 0.197 0.000 1.349 133 H CB 1.768 31.575 29.762 0.075 0.000 1.432 133 H HN 1.110 nan 8.280 nan 0.000 0.479 134 A N 4.520 127.490 122.820 0.250 0.000 2.498 134 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 134 A C -1.062 176.650 177.584 0.214 0.000 1.075 134 A CA -0.815 51.369 52.037 0.246 0.000 0.714 134 A CB 1.995 21.082 19.000 0.146 0.000 1.299 134 A HN 0.673 nan 8.150 nan 0.000 0.407 135 Q N -0.366 119.507 119.800 0.121 0.000 2.342 135 Q HA 0.812 5.152 4.340 -0.000 0.000 0.267 135 Q C -0.430 175.584 176.000 0.024 0.000 1.038 135 Q CA 0.066 55.945 55.803 0.126 0.000 0.832 135 Q CB 2.229 31.048 28.738 0.135 0.000 1.323 135 Q HN 1.333 nan 8.270 nan 0.000 0.448 136 A N 0.889 123.765 122.820 0.092 0.000 2.609 136 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 136 A C -1.544 176.122 177.584 0.137 0.000 1.096 136 A CA -0.620 51.445 52.037 0.047 0.000 0.684 136 A CB 1.443 20.451 19.000 0.013 0.000 1.282 136 A HN 0.412 nan 8.150 nan 0.000 0.412 137 V N 1.197 121.201 119.914 0.151 0.000 2.407 137 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 137 V C -1.142 174.995 176.094 0.071 0.000 1.018 137 V CA -0.319 62.063 62.300 0.136 0.000 0.842 137 V CB 1.070 32.999 31.823 0.176 0.000 0.996 137 V HN 0.649 nan 8.190 nan 0.000 0.426 138 L N 5.588 126.816 121.223 0.008 0.000 2.272 138 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 138 L C -0.026 176.916 176.870 0.120 0.000 1.032 138 L CA 0.322 55.061 54.840 -0.169 0.000 0.810 138 L CB 1.156 42.801 42.059 -0.690 0.000 1.205 138 L HN 0.612 nan 8.230 nan 0.000 0.422 139 K N 4.141 124.741 120.400 0.335 0.000 2.422 139 K HA 0.610 4.929 4.320 -0.000 0.000 0.251 139 K C -1.333 175.413 176.600 0.243 0.000 0.933 139 K CA -0.591 55.891 56.287 0.326 0.000 0.798 139 K CB 1.704 34.286 32.500 0.137 0.000 1.238 139 K HN 0.473 nan 8.250 nan 0.000 0.428 140 I N 5.493 126.162 120.570 0.165 0.000 2.312 140 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 140 I C 0.135 176.203 176.117 -0.082 0.000 1.008 140 I CA -0.867 60.295 61.300 -0.231 0.000 1.226 140 I CB 1.241 39.025 38.000 -0.360 0.000 1.371 140 I HN 0.546 nan 8.210 nan 0.000 0.468 141 I N 6.502 126.941 120.570 -0.219 0.000 2.588 141 I HA 0.006 4.176 4.170 -0.000 0.000 0.283 141 I C 0.669 176.616 176.117 -0.284 0.000 1.119 141 I CA 0.136 61.315 61.300 -0.201 0.000 1.419 141 I CB 0.297 38.141 38.000 -0.259 0.000 1.394 141 I HN 0.577 nan 8.210 nan 0.000 0.562 142 N N 6.196 124.774 118.700 -0.203 0.000 2.439 142 N HA 0.110 4.849 4.740 -0.000 0.000 0.249 142 N C 0.506 175.838 175.510 -0.298 0.000 1.003 142 N CA -0.139 52.672 53.050 -0.399 0.000 0.942 142 N CB 0.721 38.948 38.487 -0.433 0.000 1.115 142 N HN 0.433 nan 8.380 nan 0.000 0.505 143 Y N 2.758 122.962 120.300 -0.161 0.000 2.207 143 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 143 Y C 2.172 178.004 175.900 -0.113 0.000 1.156 143 Y CA 1.165 59.195 58.100 -0.116 0.000 1.182 143 Y CB 0.257 38.652 38.460 -0.108 0.000 0.979 143 Y HN 0.458 nan 8.280 nan 0.000 0.521 144 R N -0.864 119.635 120.500 -0.002 0.000 2.100 144 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 144 R C -0.101 176.162 176.300 -0.061 0.000 1.091 144 R CA 1.023 57.099 56.100 -0.040 0.000 0.986 144 R CB 0.189 30.443 30.300 -0.076 0.000 0.888 144 R HN 0.055 nan 8.270 nan 0.000 0.444 145 D N 0.266 120.607 120.400 -0.098 0.000 2.736 145 D HA -0.007 4.632 4.640 -0.000 0.000 0.243 145 D C -0.498 175.755 176.300 -0.079 0.000 1.304 145 D CA -0.397 53.554 54.000 -0.082 0.000 0.934 145 D CB 1.368 42.113 40.800 -0.092 0.000 1.382 145 D HN -0.000 nan 8.370 nan 0.000 0.571 146 D N 2.322 122.692 120.400 -0.050 0.000 2.350 146 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 146 D C 0.836 177.117 176.300 -0.032 0.000 0.968 146 D CA 0.822 54.798 54.000 -0.039 0.000 0.894 146 D CB 0.325 41.109 40.800 -0.027 0.000 0.909 146 D HN 0.333 nan 8.370 nan 0.000 0.520 147 E N 0.222 120.402 120.200 -0.035 0.000 2.435 147 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 147 E C 1.014 177.605 176.600 -0.015 0.000 1.029 147 E CA 0.314 56.699 56.400 -0.024 0.000 0.865 147 E CB 0.184 29.868 29.700 -0.026 0.000 0.833 147 E HN 0.468 nan 8.360 nan 0.000 0.510 148 K N 0.516 120.896 120.400 -0.033 0.000 2.399 148 K HA 0.209 4.529 4.320 -0.000 0.000 0.204 148 K C 0.324 176.965 176.600 0.069 0.000 1.023 148 K CA -0.120 56.156 56.287 -0.019 0.000 1.127 148 K CB 0.878 33.306 32.500 -0.120 0.000 0.856 148 K HN -0.150 nan 8.250 nan 0.000 0.514 149 S N 1.013 116.765 115.700 0.086 0.000 2.593 149 S HA 0.189 4.659 4.470 -0.000 0.000 0.269 149 S C -0.562 174.209 174.600 0.285 0.000 1.334 149 S CA -0.327 58.001 58.200 0.212 0.000 1.015 149 S CB 0.385 63.633 63.200 0.081 0.000 0.912 149 S HN 0.188 nan 8.310 nan 0.000 0.541 150 F N 2.432 122.468 119.950 0.142 0.000 2.467 150 F HA 0.587 5.114 4.527 -0.000 0.000 0.336 150 F C 0.008 175.835 175.800 0.046 0.000 1.123 150 F CA -0.408 57.583 58.000 -0.016 0.000 0.964 150 F CB 1.068 39.936 39.000 -0.219 0.000 1.136 150 F HN 0.579 nan 8.300 nan 0.000 0.447 151 S N 6.000 121.273 115.700 -0.711 0.000 2.588 151 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 151 S C -1.274 172.944 174.600 -0.637 0.000 1.130 151 S CA -1.118 56.844 58.200 -0.397 0.000 0.855 151 S CB 2.499 65.624 63.200 -0.125 0.000 1.116 151 S HN 0.760 nan 8.310 nan 0.000 0.472 152 R N 0.332 120.635 120.500 -0.328 0.000 2.673 152 R HA 0.541 4.881 4.340 -0.000 0.000 0.281 152 R C -0.981 175.313 176.300 -0.010 0.000 0.991 152 R CA -0.792 55.113 56.100 -0.324 0.000 0.896 152 R CB 2.313 32.174 30.300 -0.731 0.000 1.201 152 R HN 0.630 nan 8.270 nan 0.000 0.457 153 R N 2.323 122.856 120.500 0.056 0.000 2.486 153 R HA 0.580 4.920 4.340 -0.000 0.000 0.286 153 R C 0.051 176.506 176.300 0.258 0.000 0.999 153 R CA -0.526 55.663 56.100 0.148 0.000 0.993 153 R CB 1.123 31.485 30.300 0.105 0.000 1.084 153 R HN 0.560 nan 8.270 nan 0.000 0.487 154 I N -2.874 117.855 120.570 0.265 0.000 3.074 154 I HA 0.663 4.833 4.170 -0.000 0.000 0.310 154 I C -0.893 175.380 176.117 0.259 0.000 1.153 154 I CA -0.837 60.654 61.300 0.317 0.000 0.993 154 I CB 2.618 40.861 38.000 0.404 0.000 1.237 154 I HN 0.422 nan 8.210 nan 0.000 0.443 155 S N 1.889 117.729 115.700 0.232 0.000 2.677 155 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 155 S C -1.394 173.172 174.600 -0.057 0.000 1.159 155 S CA -0.317 57.973 58.200 0.151 0.000 1.001 155 S CB 0.718 64.035 63.200 0.195 0.000 1.032 155 S HN 0.926 nan 8.310 nan 0.000 0.487 156 H N 4.420 123.242 119.070 -0.413 0.000 3.085 156 H HA 0.319 4.874 4.556 -0.000 0.000 0.356 156 H C -1.870 172.969 175.328 -0.816 0.000 1.178 156 H CA -0.694 54.851 56.048 -0.838 0.000 1.214 156 H CB 1.442 30.391 29.762 -1.355 0.000 1.881 156 H HN 0.528 nan 8.280 nan 0.000 0.538 157 L N 5.688 126.093 121.223 -1.363 0.000 2.282 157 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 157 L C -1.086 175.284 176.870 -0.834 0.000 1.075 157 L CA -0.014 54.335 54.840 -0.819 0.000 0.839 157 L CB -1.211 40.557 42.059 -0.485 0.000 1.219 157 L HN 0.409 nan 8.230 nan 0.000 0.434 158 F N 6.856 126.647 119.950 -0.264 0.000 2.427 158 F HA 0.439 4.965 4.527 -0.001 0.000 0.352 158 F C 0.479 176.223 175.800 -0.093 0.000 1.100 158 F CA 0.046 58.061 58.000 0.024 0.000 1.191 158 F CB 0.676 39.852 39.000 0.292 0.000 1.128 158 F HN 0.493 nan 8.300 nan 0.000 0.533 159 F N 0.310 119.957 119.950 -0.505 0.000 2.831 159 F HA 0.268 4.795 4.527 -0.000 0.000 0.318 159 F C 1.002 176.264 175.800 -0.896 0.000 1.174 159 F CA -1.107 56.102 58.000 -1.318 0.000 0.918 159 F CB 0.612 39.146 39.000 -0.778 0.000 1.364 159 F HN 0.478 nan 8.300 nan 0.000 0.475 160 H N 0.577 119.042 119.070 -1.008 0.000 2.390 160 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 160 H C 0.638 175.691 175.328 -0.459 0.000 1.106 160 H CA 2.381 58.227 56.048 -0.336 0.000 1.297 160 H CB -0.384 29.331 29.762 -0.078 0.000 1.375 160 H HN 0.739 nan 8.280 nan 0.000 0.509 161 K N 0.443 119.859 120.400 -1.640 0.000 2.365 161 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 161 K C 0.188 176.273 176.600 -0.858 0.000 1.042 161 K CA 0.620 56.220 56.287 -1.144 0.000 0.987 161 K CB 0.470 32.362 32.500 -1.014 0.000 0.779 161 K HN 0.475 nan 8.250 nan 0.000 0.484 162 E N 1.120 120.670 120.200 -1.082 0.000 3.386 162 E HA 0.042 4.392 4.350 -0.000 0.000 0.236 162 E C -0.526 175.984 176.600 -0.150 0.000 1.227 162 E CA -0.150 55.991 56.400 -0.431 0.000 0.970 162 E CB 0.437 29.991 29.700 -0.243 0.000 1.343 162 E HN 0.329 nan 8.360 nan 0.000 0.397 163 N N 0.910 119.602 118.700 -0.013 0.000 2.398 163 N HA -0.051 4.688 4.740 -0.000 0.000 0.188 163 N C -0.310 175.466 175.510 0.444 0.000 1.122 163 N CA 0.012 53.246 53.050 0.307 0.000 0.866 163 N CB 0.185 38.851 38.487 0.298 0.000 0.970 163 N HN 0.149 nan 8.380 nan 0.000 0.462 164 D N -1.060 119.513 120.400 0.287 0.000 2.661 164 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 164 D C -1.540 174.935 176.300 0.291 0.000 1.183 164 D CA -0.652 53.571 54.000 0.371 0.000 0.844 164 D CB 0.995 41.908 40.800 0.188 0.000 1.555 164 D HN 0.177 nan 8.370 nan 0.000 0.453 165 W N 0.889 122.249 121.300 0.101 0.000 3.573 165 W HA 0.495 5.155 4.660 -0.000 0.000 0.306 165 W C -1.016 175.488 176.519 -0.024 0.000 1.227 165 W CA -0.356 56.894 57.345 -0.159 0.000 1.212 165 W CB 1.969 31.027 29.460 -0.669 0.000 1.331 165 W HN 0.906 nan 8.180 nan 0.000 0.524 166 G N 2.028 110.407 108.800 -0.701 0.000 2.392 166 G HA2 0.438 4.398 3.960 -0.000 0.000 0.260 166 G HA3 0.438 4.398 3.960 -0.000 0.000 0.260 166 G C -2.439 171.421 174.900 -1.734 0.000 1.226 166 G CA -0.805 43.558 45.100 -1.229 0.000 0.913 166 G HN 0.257 nan 8.290 nan 0.000 0.483 167 F N 1.048 120.363 119.950 -1.059 0.000 2.518 167 F HA 0.507 5.034 4.527 -0.001 0.000 0.323 167 F C 1.289 176.832 175.800 -0.427 0.000 1.129 167 F CA -0.171 57.513 58.000 -0.527 0.000 0.920 167 F CB 2.507 41.462 39.000 -0.075 0.000 1.160 167 F HN 0.463 nan 8.300 nan 0.000 0.440 168 S N 0.153 115.898 115.700 0.075 0.000 2.496 168 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 168 S C 0.735 175.485 174.600 0.250 0.000 0.996 168 S CA 0.559 58.978 58.200 0.366 0.000 0.927 168 S CB -0.213 63.309 63.200 0.537 0.000 0.774 168 S HN 0.585 nan 8.310 nan 0.000 0.524 169 N N 0.137 118.828 118.700 -0.014 0.000 2.644 169 N HA 0.332 5.072 4.740 -0.000 0.000 0.313 169 N C -0.037 175.459 175.510 -0.023 0.000 1.863 169 N CA -0.790 52.108 53.050 -0.253 0.000 0.918 169 N CB -0.494 37.457 38.487 -0.893 0.000 1.320 169 N HN 0.200 nan 8.380 nan 0.000 0.490 170 F N 1.056 121.026 119.950 0.032 0.000 2.102 170 F HA 0.182 4.708 4.527 -0.000 0.000 0.298 170 F C 0.800 176.577 175.800 -0.038 0.000 1.105 170 F CA 1.237 59.270 58.000 0.055 0.000 1.239 170 F CB 0.220 39.366 39.000 0.242 0.000 0.991 170 F HN 0.289 nan 8.300 nan 0.000 0.474 171 M N -0.871 118.775 119.600 0.076 0.000 2.520 171 M HA 0.506 4.986 4.480 -0.000 0.000 0.280 171 M C -1.273 175.012 176.300 -0.025 0.000 1.232 171 M CA -0.802 54.397 55.300 -0.169 0.000 0.892 171 M CB 1.796 34.254 32.600 -0.237 0.000 1.728 171 M HN -0.110 nan 8.290 nan 0.000 0.475 172 A N 3.099 125.867 122.820 -0.088 0.000 2.511 172 A HA 0.042 4.362 4.320 -0.000 0.000 0.242 172 A C 0.522 178.199 177.584 0.154 0.000 1.069 172 A CA -0.161 51.904 52.037 0.046 0.000 0.763 172 A CB -0.070 18.919 19.000 -0.019 0.000 1.001 172 A HN 1.097 nan 8.150 nan 0.000 0.498 173 W N 2.533 123.908 121.300 0.126 0.000 2.363 173 W HA -0.213 4.446 4.660 -0.001 0.000 0.296 173 W C 1.979 178.617 176.519 0.199 0.000 1.212 173 W CA 2.300 59.768 57.345 0.206 0.000 1.260 173 W CB -0.273 29.323 29.460 0.227 0.000 1.131 173 W HN 0.895 nan 8.180 nan 0.000 0.530 174 S N -0.441 115.483 115.700 0.375 0.000 2.423 174 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 174 S C 1.649 176.300 174.600 0.084 0.000 1.014 174 S CA 1.442 59.802 58.200 0.267 0.000 0.965 174 S CB -0.454 62.806 63.200 0.100 0.000 0.785 174 S HN 0.515 nan 8.310 nan 0.000 0.495 175 E N 0.721 120.928 120.200 0.012 0.000 2.051 175 E HA -0.039 4.310 4.350 -0.000 0.000 0.189 175 E C 2.037 178.611 176.600 -0.043 0.000 0.979 175 E CA 0.893 57.273 56.400 -0.033 0.000 0.803 175 E CB -0.214 29.419 29.700 -0.111 0.000 0.761 175 E HN 0.319 nan 8.360 nan 0.000 0.451 176 V N 1.279 121.093 119.914 -0.166 0.000 2.490 176 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 176 V C 2.204 178.169 176.094 -0.214 0.000 1.061 176 V CA 2.492 64.628 62.300 -0.273 0.000 1.064 176 V CB -0.452 31.098 31.823 -0.454 0.000 0.670 176 V HN 0.644 nan 8.190 nan 0.000 0.461 177 T N -3.010 111.438 114.554 -0.177 0.000 3.107 177 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 177 T C 0.731 175.437 174.700 0.010 0.000 1.096 177 T CA 0.130 62.175 62.100 -0.090 0.000 1.012 177 T CB -0.323 68.513 68.868 -0.053 0.000 0.977 177 T HN 0.475 nan 8.240 nan 0.000 0.527 178 D N 3.898 124.313 120.400 0.025 0.000 2.342 178 D HA 0.097 4.736 4.640 -0.000 0.000 0.260 178 D C -1.180 175.134 176.300 0.024 0.000 1.278 178 D CA -2.047 51.977 54.000 0.040 0.000 0.910 178 D CB 1.605 42.429 40.800 0.040 0.000 1.079 178 D HN 0.142 nan 8.370 nan 0.000 0.496 179 P HA -0.127 nan 4.420 nan 0.000 0.234 179 P C 0.682 177.976 177.300 -0.009 0.000 1.162 179 P CA 0.760 63.865 63.100 0.008 0.000 0.759 179 P CB 0.352 32.061 31.700 0.014 0.000 0.813 180 E N 0.043 120.235 120.200 -0.013 0.000 2.473 180 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 180 E C 1.566 178.128 176.600 -0.063 0.000 0.994 180 E CA -0.093 56.289 56.400 -0.031 0.000 0.945 180 E CB 0.233 29.922 29.700 -0.019 0.000 0.990 180 E HN 0.101 nan 8.360 nan 0.000 0.493 181 K N -0.376 119.984 120.400 -0.067 0.000 2.400 181 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 181 K C 0.941 177.306 176.600 -0.391 0.000 1.033 181 K CA 0.629 56.831 56.287 -0.142 0.000 1.021 181 K CB 0.713 33.222 32.500 0.016 0.000 0.808 181 K HN 0.229 nan 8.250 nan 0.000 0.505 182 G N 0.963 109.592 108.800 -0.286 0.000 2.157 182 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 182 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 182 G C 0.503 175.140 174.900 -0.439 0.000 0.979 182 G CA -0.076 44.821 45.100 -0.338 0.000 0.650 182 G HN 0.325 nan 8.290 nan 0.000 0.529 183 F N -0.206 119.652 119.950 -0.154 0.000 2.749 183 F HA 0.561 5.088 4.527 -0.001 0.000 0.300 183 F C 1.171 176.811 175.800 -0.267 0.000 1.103 183 F CA 0.075 57.879 58.000 -0.326 0.000 1.342 183 F CB 0.677 39.470 39.000 -0.346 0.000 1.098 183 F HN 0.251 nan 8.300 nan 0.000 0.586 184 I N -0.067 120.563 120.570 0.099 0.000 2.686 184 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 184 I C -1.758 174.442 176.117 0.140 0.000 1.114 184 I CA -0.582 60.788 61.300 0.118 0.000 1.038 184 I CB 1.853 39.826 38.000 -0.045 0.000 1.238 184 I HN -0.236 nan 8.210 nan 0.000 0.420 185 D N 5.920 126.357 120.400 0.063 0.000 2.890 185 D HA 0.182 4.822 4.640 -0.000 0.000 0.233 185 D C -0.696 175.541 176.300 -0.105 0.000 1.306 185 D CA 0.044 53.980 54.000 -0.107 0.000 0.929 185 D CB 1.771 42.349 40.800 -0.371 0.000 1.512 185 D HN 0.694 nan 8.370 nan 0.000 0.568 186 D N 3.206 123.569 120.400 -0.061 0.000 2.772 186 D HA -0.227 4.413 4.640 -0.000 0.000 0.233 186 D C -0.109 176.192 176.300 0.001 0.000 1.143 186 D CA 1.509 55.488 54.000 -0.036 0.000 0.700 186 D CB -0.864 39.900 40.800 -0.061 0.000 1.076 186 D HN 0.643 nan 8.370 nan 0.000 0.430 187 D N -1.035 119.380 120.400 0.025 0.000 2.837 187 D HA -0.229 4.410 4.640 -0.000 0.000 0.230 187 D C -0.868 175.488 176.300 0.094 0.000 1.152 187 D CA 1.324 55.370 54.000 0.076 0.000 0.736 187 D CB -0.591 40.265 40.800 0.094 0.000 1.084 187 D HN 0.670 nan 8.370 nan 0.000 0.429 188 K N -0.464 119.963 120.400 0.045 0.000 2.397 188 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 188 K C -0.643 175.985 176.600 0.047 0.000 0.932 188 K CA -0.943 55.376 56.287 0.052 0.000 0.795 188 K CB 2.747 35.258 32.500 0.018 0.000 1.159 188 K HN -0.130 nan 8.250 nan 0.000 0.424 189 V N 2.141 122.011 119.914 -0.073 0.000 2.540 189 V HA 0.337 4.457 4.120 -0.000 0.000 0.302 189 V C -0.415 175.543 176.094 -0.227 0.000 1.035 189 V CA -0.713 61.401 62.300 -0.311 0.000 0.873 189 V CB 2.003 33.280 31.823 -0.911 0.000 0.992 189 V HN 0.765 nan 8.190 nan 0.000 0.428 190 T N 5.550 119.911 114.554 -0.323 0.000 2.771 190 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 190 T C -0.661 173.774 174.700 -0.442 0.000 0.982 190 T CA -0.050 61.931 62.100 -0.200 0.000 0.978 190 T CB 0.419 69.274 68.868 -0.021 0.000 0.930 190 T HN 0.277 nan 8.240 nan 0.000 0.447 191 F N 1.901 121.709 119.950 -0.236 0.000 2.425 191 F HA 0.587 5.114 4.527 -0.001 0.000 0.331 191 F C 0.735 176.484 175.800 -0.085 0.000 1.085 191 F CA -1.097 56.721 58.000 -0.303 0.000 1.028 191 F CB 1.359 40.016 39.000 -0.572 0.000 1.177 191 F HN 0.467 nan 8.300 nan 0.000 0.487 192 E N 1.376 121.664 120.200 0.148 0.000 2.314 192 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 192 E C -2.057 174.583 176.600 0.067 0.000 0.884 192 E CA -0.663 55.776 56.400 0.066 0.000 0.753 192 E CB 2.484 32.212 29.700 0.046 0.000 1.213 192 E HN 0.446 nan 8.360 nan 0.000 0.432 193 V N 4.331 124.118 119.914 -0.212 0.000 2.638 193 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 193 V C -1.114 174.928 176.094 -0.087 0.000 1.052 193 V CA -0.792 61.385 62.300 -0.206 0.000 0.885 193 V CB 1.576 33.139 31.823 -0.434 0.000 0.999 193 V HN 0.629 nan 8.190 nan 0.000 0.424 194 F N 6.214 126.116 119.950 -0.081 0.000 2.411 194 F HA 0.807 5.334 4.527 -0.000 0.000 0.352 194 F C -0.646 175.122 175.800 -0.052 0.000 1.123 194 F CA -0.769 57.212 58.000 -0.032 0.000 1.044 194 F CB 1.600 40.592 39.000 -0.014 0.000 1.135 194 F HN 0.329 nan 8.300 nan 0.000 0.461 195 V N 6.822 126.264 119.914 -0.787 0.000 2.656 195 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 195 V C -1.433 174.107 176.094 -0.923 0.000 1.051 195 V CA -0.279 61.552 62.300 -0.782 0.000 0.893 195 V CB 2.115 33.500 31.823 -0.730 0.000 0.999 195 V HN 0.853 nan 8.190 nan 0.000 0.426 196 Q N 4.568 123.967 119.800 -0.668 0.000 2.321 196 Q HA 0.827 5.167 4.340 -0.000 0.000 0.270 196 Q C -0.801 175.057 176.000 -0.237 0.000 1.032 196 Q CA -0.474 55.086 55.803 -0.406 0.000 0.784 196 Q CB 2.260 30.862 28.738 -0.226 0.000 1.264 196 Q HN 1.020 nan 8.270 nan 0.000 0.448 197 A N 2.139 124.864 122.820 -0.157 0.000 2.454 197 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 197 A C -1.254 176.400 177.584 0.116 0.000 1.079 197 A CA -0.737 51.310 52.037 0.017 0.000 0.731 197 A CB 1.362 20.397 19.000 0.058 0.000 1.299 197 A HN 0.779 nan 8.150 nan 0.000 0.413 198 D N 0.168 120.683 120.400 0.191 0.000 2.564 198 D HA 0.825 5.464 4.640 -0.000 0.000 0.273 198 D C -0.160 176.277 176.300 0.228 0.000 1.192 198 D CA -0.065 54.048 54.000 0.188 0.000 1.080 198 D CB 1.542 42.443 40.800 0.168 0.000 1.160 198 D HN 1.249 nan 8.370 nan 0.000 0.607 199 A N -0.920 122.035 122.820 0.225 0.000 2.608 199 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 199 A C -2.788 174.924 177.584 0.214 0.000 1.066 199 A CA -1.044 51.135 52.037 0.237 0.000 0.676 199 A CB 0.703 19.869 19.000 0.277 0.000 1.277 199 A HN 0.648 nan 8.150 nan 0.000 0.413 200 P HA 0.537 nan 4.420 nan 0.000 0.274 200 P C -0.947 176.420 177.300 0.112 0.000 1.246 200 P CA 0.281 63.409 63.100 0.047 0.000 0.795 200 P CB 0.607 32.329 31.700 0.036 0.000 1.006 201 H N -2.851 116.249 119.070 0.049 0.000 2.905 201 H HA 0.409 4.965 4.556 -0.000 0.000 0.280 201 H C -0.494 174.839 175.328 0.009 0.000 1.445 201 H CA -0.789 55.282 56.048 0.037 0.000 1.165 201 H CB 0.828 30.614 29.762 0.039 0.000 1.857 201 H HN 0.508 nan 8.280 nan 0.000 0.567 202 G N 0.461 109.394 108.800 0.221 0.000 3.690 202 G HA2 0.318 4.278 3.960 -0.000 0.000 0.283 202 G HA3 0.318 4.278 3.960 -0.000 0.000 0.283 202 G C -0.299 174.714 174.900 0.190 0.000 1.057 202 G CA -0.062 45.109 45.100 0.119 0.000 0.821 202 G HN 0.281 nan 8.290 nan 0.000 0.526 203 V N 1.768 121.953 119.914 0.452 0.000 2.313 203 V HA 0.618 4.738 4.120 -0.000 0.000 0.252 203 V C 0.479 176.644 176.094 0.118 0.000 1.112 203 V CA 0.027 62.491 62.300 0.272 0.000 0.984 203 V CB -0.318 31.603 31.823 0.163 0.000 1.157 203 V HN 0.463 nan 8.190 nan 0.000 0.493 204 A N 4.909 127.737 122.820 0.014 0.000 2.569 204 A HA 1.049 5.369 4.320 -0.000 0.000 0.290 204 A C -1.533 176.037 177.584 -0.022 0.000 1.136 204 A CA -0.758 51.097 52.037 -0.304 0.000 0.710 204 A CB 1.860 20.696 19.000 -0.273 0.000 1.303 204 A HN 0.906 nan 8.150 nan 0.000 0.413 205 W N -0.332 120.983 121.300 0.026 0.000 3.118 205 W HA 0.661 5.320 4.660 -0.000 0.000 0.328 205 W C -0.820 175.706 176.519 0.011 0.000 1.239 205 W CA -0.614 56.742 57.345 0.018 0.000 1.176 205 W CB 0.089 29.559 29.460 0.017 0.000 1.433 205 W HN 0.801 nan 8.180 nan 0.000 0.562 206 D N 0.000 120.562 120.400 0.270 0.000 6.856 206 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 206 D CA 0.000 54.099 54.000 0.165 0.000 0.868 206 D CB 0.000 40.868 40.800 0.114 0.000 0.688 206 D HN 0.000 nan 8.370 nan 0.000 0.683