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 3hie_1_D DATA FIRST_RESID 76 DATA SEQUENCE NFLAEQYERD RKAIINCCFS RXXXXXXXXP NNYITHVRII EDSKFPSSRP DATA SEQUENCE PPDSKLENKK KRLLILSAKP NNAKLIQIHK ARENSDGSFQ IGRTWQLTEL DATA SEQUENCE VRVEKDLEIS EGFILTXSKK YYWETNSAKE RTVFIKSLIT LYIQTFEGHV DATA SEQUENCE PELVNWDLSL FYLDER 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 76 N HA 0.000 nan 4.740 nan 0.000 0.220 76 N C 0.000 175.621 175.510 0.185 0.000 1.280 76 N CA 0.000 53.102 53.050 0.087 0.000 0.885 76 N CB 0.000 38.533 38.487 0.077 0.000 1.341 77 F N 3.084 123.044 119.950 0.017 0.000 2.082 77 F HA -0.145 4.394 4.527 0.020 0.000 0.298 77 F C 1.764 177.590 175.800 0.043 0.000 1.091 77 F CA 1.484 59.501 58.000 0.028 0.000 1.230 77 F CB -0.930 38.087 39.000 0.028 0.000 0.983 77 F HN 0.262 nan 8.300 nan 0.000 0.485 78 L N -0.089 121.103 121.223 -0.052 0.000 2.056 78 L HA -0.117 4.234 4.340 0.019 0.000 0.207 78 L C 2.678 179.552 176.870 0.005 0.000 1.078 78 L CA 1.461 56.142 54.840 -0.266 0.000 0.749 78 L CB -1.140 40.780 42.059 -0.232 0.000 0.901 78 L HN 0.296 nan 8.230 nan 0.000 0.433 79 A N 0.146 122.993 122.820 0.044 0.000 1.909 79 A HA -0.378 3.953 4.320 0.019 0.000 0.221 79 A C 2.100 179.791 177.584 0.177 0.000 1.223 79 A CA 2.512 54.603 52.037 0.090 0.000 0.658 79 A CB -0.863 18.174 19.000 0.062 0.000 0.831 79 A HN 0.606 nan 8.150 nan 0.000 0.462 80 E N -1.028 119.277 120.200 0.176 0.000 2.005 80 E HA -0.318 4.044 4.350 0.019 0.000 0.198 80 E C 2.299 179.006 176.600 0.178 0.000 1.010 80 E CA 1.634 58.140 56.400 0.175 0.000 0.825 80 E CB -0.299 29.520 29.700 0.198 0.000 0.769 80 E HN 0.724 nan 8.360 nan 0.000 0.456 81 Q N -0.710 119.210 119.800 0.200 0.000 2.197 81 Q HA -0.297 4.054 4.340 0.019 0.000 0.211 81 Q C 2.022 178.113 176.000 0.153 0.000 0.993 81 Q CA 2.114 58.011 55.803 0.157 0.000 0.883 81 Q CB -0.373 28.416 28.738 0.084 0.000 0.916 81 Q HN 0.509 nan 8.270 nan 0.000 0.418 82 Y N 0.715 121.051 120.300 0.059 0.000 2.114 82 Y HA -0.233 4.328 4.550 0.018 0.000 0.284 82 Y C 2.247 178.219 175.900 0.121 0.000 1.143 82 Y CA 1.974 60.144 58.100 0.116 0.000 1.135 82 Y CB 0.125 38.616 38.460 0.052 0.000 0.980 82 Y HN 0.162 nan 8.280 nan 0.000 0.499 83 E N 0.199 120.507 120.200 0.180 0.000 2.072 83 E HA -0.244 4.118 4.350 0.019 0.000 0.191 83 E C 2.304 178.879 176.600 -0.043 0.000 0.985 83 E CA 1.257 57.687 56.400 0.050 0.000 0.801 83 E CB -0.345 29.404 29.700 0.082 0.000 0.750 83 E HN 0.519 nan 8.360 nan 0.000 0.452 84 R N 1.285 121.789 120.500 0.007 0.000 2.112 84 R HA -0.203 4.148 4.340 0.019 0.000 0.242 84 R C 1.628 177.863 176.300 -0.109 0.000 1.137 84 R CA 2.282 58.373 56.100 -0.015 0.000 0.944 84 R CB -0.253 30.079 30.300 0.052 0.000 0.857 84 R HN -0.023 nan 8.270 nan 0.000 0.435 85 D N 0.025 120.341 120.400 -0.141 0.000 2.104 85 D HA -0.210 4.441 4.640 0.019 0.000 0.194 85 D C 1.972 177.913 176.300 -0.598 0.000 0.994 85 D CA 1.477 55.254 54.000 -0.371 0.000 0.830 85 D CB -0.406 40.147 40.800 -0.413 0.000 0.959 85 D HN 0.342 nan 8.370 nan 0.000 0.452 86 R N 0.801 121.003 120.500 -0.497 0.000 2.082 86 R HA -0.160 4.191 4.340 0.019 0.000 0.234 86 R C 2.019 177.981 176.300 -0.564 0.000 1.136 86 R CA 1.296 57.024 56.100 -0.621 0.000 0.935 86 R CB 0.071 30.091 30.300 -0.466 0.000 0.842 86 R HN -0.030 nan 8.270 nan 0.000 0.430 87 K N 0.382 120.569 120.400 -0.355 0.000 2.020 87 K HA -0.153 4.179 4.320 0.019 0.000 0.212 87 K C 2.076 178.514 176.600 -0.271 0.000 1.050 87 K CA 1.640 57.773 56.287 -0.258 0.000 0.929 87 K CB -0.702 31.709 32.500 -0.150 0.000 0.714 87 K HN 0.339 nan 8.250 nan 0.000 0.443 88 A N 1.389 124.028 122.820 -0.302 0.000 1.917 88 A HA -0.197 4.134 4.320 0.019 0.000 0.219 88 A C 2.327 179.631 177.584 -0.466 0.000 1.182 88 A CA 1.758 53.601 52.037 -0.323 0.000 0.633 88 A CB -0.679 18.122 19.000 -0.331 0.000 0.819 88 A HN 0.283 nan 8.150 nan 0.000 0.448 89 I N -0.626 119.564 120.570 -0.633 0.000 2.202 89 I HA -0.224 3.957 4.170 0.019 0.000 0.242 89 I C 2.335 178.413 176.117 -0.064 0.000 1.091 89 I CA 1.280 62.305 61.300 -0.458 0.000 1.368 89 I CB -0.341 37.396 38.000 -0.439 0.000 1.058 89 I HN 0.306 nan 8.210 nan 0.000 0.410 90 I N 1.205 121.700 120.570 -0.124 0.000 2.163 90 I HA -0.303 3.878 4.170 0.019 0.000 0.240 90 I C 2.398 178.539 176.117 0.040 0.000 1.081 90 I CA 1.907 63.243 61.300 0.060 0.000 1.353 90 I CB -0.738 37.183 38.000 -0.132 0.000 1.054 90 I HN 0.373 nan 8.210 nan 0.000 0.407 91 N N 1.768 120.433 118.700 -0.058 0.000 2.132 91 N HA -0.251 4.501 4.740 0.019 0.000 0.191 91 N C 1.556 177.046 175.510 -0.033 0.000 1.015 91 N CA 2.291 55.316 53.050 -0.043 0.000 0.864 91 N CB -0.259 38.192 38.487 -0.060 0.000 1.006 91 N HN 0.591 nan 8.380 nan 0.000 0.430 92 C N -3.824 115.446 119.300 -0.049 0.000 3.386 92 C HA 0.626 5.098 4.460 0.019 0.000 0.279 92 C C 1.096 176.022 174.990 -0.107 0.000 1.508 92 C CA -0.792 58.195 59.018 -0.052 0.000 1.801 92 C CB -1.235 26.497 27.740 -0.012 0.000 2.798 92 C HN 0.572 nan 8.230 nan 0.000 0.605 93 C N -1.353 117.847 119.300 -0.167 0.000 4.259 93 C HA 0.437 4.909 4.460 0.019 0.000 0.404 93 C C 0.003 174.471 174.990 -0.869 0.000 1.673 93 C CA -0.102 58.644 59.018 -0.454 0.000 2.002 93 C CB -0.958 26.509 27.740 -0.455 0.000 3.094 93 C HN 0.508 nan 8.230 nan 0.000 0.681 94 F N 1.441 121.360 119.950 -0.052 0.000 2.566 94 F HA 0.460 5.000 4.527 0.021 0.000 0.347 94 F C 0.364 176.150 175.800 -0.023 0.000 1.515 94 F CA 0.060 58.045 58.000 -0.024 0.000 1.103 94 F CB 0.571 39.579 39.000 0.012 0.000 1.385 94 F HN -0.065 nan 8.300 nan 0.000 0.560 95 S N 1.019 116.742 115.700 0.038 0.000 2.545 95 S HA 0.698 5.180 4.470 0.019 0.000 0.259 95 S C -0.500 174.094 174.600 -0.011 0.000 1.092 95 S CA -0.738 57.478 58.200 0.026 0.000 1.054 95 S CB 1.018 64.229 63.200 0.017 0.000 1.146 95 S HN 0.591 nan 8.310 nan 0.000 0.447 106 N N 0.541 119.411 118.700 0.283 0.000 2.424 106 N HA 0.207 4.958 4.740 0.019 0.000 0.257 106 N C -0.092 175.576 175.510 0.264 0.000 1.250 106 N CA -0.054 53.186 53.050 0.316 0.000 0.946 106 N CB 0.266 39.012 38.487 0.431 0.000 1.175 106 N HN 0.360 nan 8.380 nan 0.000 0.477 107 N N 0.336 119.084 118.700 0.080 0.000 2.420 107 N HA 0.054 4.805 4.740 0.019 0.000 0.249 107 N C -0.833 174.546 175.510 -0.218 0.000 1.033 107 N CA -0.439 52.591 53.050 -0.033 0.000 0.944 107 N CB 0.596 39.078 38.487 -0.009 0.000 1.113 107 N HN 0.492 nan 8.380 nan 0.000 0.502 108 Y N 3.221 123.174 120.300 -0.578 0.000 2.717 108 Y HA -0.041 4.522 4.550 0.022 0.000 0.330 108 Y C 0.513 176.249 175.900 -0.274 0.000 1.217 108 Y CA 0.432 58.136 58.100 -0.660 0.000 1.506 108 Y CB 0.365 38.446 38.460 -0.631 0.000 1.268 108 Y HN 0.546 nan 8.280 nan 0.000 0.561 109 I N 3.015 123.089 120.570 -0.827 0.000 3.136 109 I HA 0.103 4.284 4.170 0.019 0.000 0.262 109 I C 0.599 176.208 176.117 -0.846 0.000 1.132 109 I CA 0.596 61.545 61.300 -0.585 0.000 1.450 109 I CB 0.533 38.333 38.000 -0.333 0.000 1.315 109 I HN 0.663 nan 8.210 nan 0.000 0.460 110 T N -0.467 113.437 114.554 -1.084 0.000 2.717 110 T HA 0.290 4.652 4.350 0.019 0.000 0.315 110 T C -1.868 172.721 174.700 -0.185 0.000 1.746 110 T CA -0.581 61.177 62.100 -0.569 0.000 1.001 110 T CB 1.152 69.931 68.868 -0.149 0.000 1.673 110 T HN 0.445 nan 8.240 nan 0.000 0.498 111 H N -0.453 118.655 119.070 0.064 0.000 2.966 111 H HA 0.901 5.469 4.556 0.020 0.000 0.330 111 H C -1.948 173.443 175.328 0.105 0.000 1.292 111 H CA -0.913 55.190 56.048 0.091 0.000 1.127 111 H CB 1.333 31.147 29.762 0.087 0.000 1.863 111 H HN 0.610 nan 8.280 nan 0.000 0.543 112 V N 0.747 120.655 119.914 -0.010 0.000 2.969 112 V HA 0.392 4.524 4.120 0.019 0.000 0.304 112 V C -0.929 175.131 176.094 -0.057 0.000 1.192 112 V CA -0.754 61.464 62.300 -0.138 0.000 0.962 112 V CB 2.434 33.929 31.823 -0.547 0.000 1.045 112 V HN 0.864 nan 8.190 nan 0.000 0.428 113 R N 4.677 125.192 120.500 0.025 0.000 2.357 113 R HA 0.706 5.057 4.340 0.019 0.000 0.296 113 R C -0.430 175.838 176.300 -0.054 0.000 1.052 113 R CA -0.180 55.926 56.100 0.011 0.000 0.988 113 R CB 1.165 31.504 30.300 0.066 0.000 1.025 113 R HN 0.736 nan 8.270 nan 0.000 0.469 114 I N -0.420 120.096 120.570 -0.089 0.000 2.892 114 I HA 0.563 4.745 4.170 0.019 0.000 0.306 114 I C -0.656 175.459 176.117 -0.004 0.000 1.078 114 I CA -1.214 60.042 61.300 -0.075 0.000 1.032 114 I CB 2.071 39.896 38.000 -0.292 0.000 1.229 114 I HN 0.402 nan 8.210 nan 0.000 0.435 115 I N 2.289 122.915 120.570 0.093 0.000 2.404 115 I HA 0.420 4.602 4.170 0.019 0.000 0.293 115 I C -0.474 175.810 176.117 0.278 0.000 0.992 115 I CA -0.300 61.087 61.300 0.145 0.000 1.149 115 I CB 1.833 39.913 38.000 0.133 0.000 1.315 115 I HN 0.699 nan 8.210 nan 0.000 0.446 116 E N 5.912 126.282 120.200 0.282 0.000 2.191 116 E HA 0.168 4.529 4.350 0.019 0.000 0.263 116 E C -1.417 175.327 176.600 0.240 0.000 0.881 116 E CA -0.686 55.942 56.400 0.381 0.000 0.757 116 E CB 1.485 31.474 29.700 0.481 0.000 1.147 116 E HN 0.494 nan 8.360 nan 0.000 0.414 117 D N 2.940 123.468 120.400 0.214 0.000 2.277 117 D HA 0.019 4.670 4.640 0.019 0.000 0.249 117 D C 0.880 177.272 176.300 0.154 0.000 1.134 117 D CA 0.011 54.114 54.000 0.172 0.000 0.863 117 D CB 1.554 42.458 40.800 0.172 0.000 1.143 117 D HN 0.526 nan 8.370 nan 0.000 0.458 118 S N 3.698 119.472 115.700 0.123 0.000 2.453 118 S HA -0.055 4.426 4.470 0.019 0.000 0.231 118 S C 1.385 175.999 174.600 0.023 0.000 1.005 118 S CA 0.518 58.767 58.200 0.082 0.000 0.949 118 S CB 0.195 63.435 63.200 0.067 0.000 0.774 118 S HN 0.453 nan 8.310 nan 0.000 0.510 119 K N -0.145 120.272 120.400 0.029 0.000 2.323 119 K HA 0.240 4.571 4.320 0.019 0.000 0.197 119 K C -0.699 175.632 176.600 -0.448 0.000 1.043 119 K CA 0.416 56.608 56.287 -0.158 0.000 0.997 119 K CB 0.180 32.643 32.500 -0.061 0.000 0.807 119 K HN 0.449 nan 8.250 nan 0.000 0.497 120 F N 1.027 120.953 119.950 -0.039 0.000 2.710 120 F HA 0.221 4.759 4.527 0.019 0.000 0.345 120 F C -1.975 173.776 175.800 -0.082 0.000 1.362 120 F CA -1.806 56.145 58.000 -0.082 0.000 1.175 120 F CB 1.527 40.451 39.000 -0.127 0.000 1.561 120 F HN -0.117 nan 8.300 nan 0.000 0.593 121 P HA 0.039 nan 4.420 nan 0.000 0.230 121 P C 0.755 177.998 177.300 -0.095 0.000 1.168 121 P CA 0.747 63.846 63.100 -0.002 0.000 0.793 121 P CB 0.571 32.281 31.700 0.016 0.000 0.851 122 S N -1.011 114.633 115.700 -0.092 0.000 2.559 122 S HA 0.214 4.695 4.470 0.019 0.000 0.226 122 S C 0.711 175.276 174.600 -0.059 0.000 1.000 122 S CA -0.201 57.914 58.200 -0.141 0.000 0.948 122 S CB 0.047 63.142 63.200 -0.175 0.000 0.870 122 S HN 0.313 nan 8.310 nan 0.000 0.497 123 S N 0.849 116.523 115.700 -0.043 0.000 2.615 123 S HA 0.519 5.001 4.470 0.019 0.000 0.269 123 S C -0.932 173.372 174.600 -0.494 0.000 1.161 123 S CA -1.037 57.089 58.200 -0.123 0.000 0.817 123 S CB 1.369 64.545 63.200 -0.040 0.000 1.131 123 S HN 0.200 nan 8.310 nan 0.000 0.467 124 R N 1.346 121.418 120.500 -0.715 0.000 2.480 124 R HA 0.245 4.597 4.340 0.019 0.000 0.303 124 R C -2.442 173.461 176.300 -0.662 0.000 0.985 124 R CA -0.932 54.562 56.100 -1.010 0.000 1.051 124 R CB -0.376 29.591 30.300 -0.555 0.000 0.935 124 R HN 0.424 nan 8.270 nan 0.000 0.410 125 P HA 0.099 nan 4.420 nan 0.000 0.269 125 P C -2.369 174.562 177.300 -0.614 0.000 1.209 125 P CA -0.990 61.684 63.100 -0.710 0.000 0.776 125 P CB 0.260 31.768 31.700 -0.320 0.000 0.876 126 P HA 0.239 nan 4.420 nan 0.000 0.274 126 P C -2.523 174.637 177.300 -0.233 0.000 1.256 126 P CA -1.540 61.321 63.100 -0.399 0.000 0.795 126 P CB -0.954 30.528 31.700 -0.363 0.000 1.038 127 P HA 0.010 nan 4.420 nan 0.000 0.265 127 P C -0.253 177.008 177.300 -0.064 0.000 1.193 127 P CA 0.727 63.776 63.100 -0.085 0.000 0.765 127 P CB -0.177 31.487 31.700 -0.060 0.000 0.823 128 D N -0.281 120.095 120.400 -0.040 0.000 2.689 128 D HA -0.161 4.490 4.640 0.019 0.000 0.237 128 D C 0.015 176.305 176.300 -0.017 0.000 1.148 128 D CA 0.903 54.892 54.000 -0.019 0.000 0.656 128 D CB -1.093 39.702 40.800 -0.010 0.000 1.050 128 D HN 0.343 nan 8.370 nan 0.000 0.426 129 S N -0.287 115.396 115.700 -0.028 0.000 2.568 129 S HA 0.056 4.537 4.470 0.019 0.000 0.282 129 S C 0.646 175.263 174.600 0.028 0.000 1.338 129 S CA -0.201 58.000 58.200 0.001 0.000 1.045 129 S CB 0.867 64.066 63.200 -0.003 0.000 0.873 129 S HN 0.102 nan 8.310 nan 0.000 0.516 130 K N 3.359 123.784 120.400 0.043 0.000 2.527 130 K HA 0.027 4.358 4.320 0.019 0.000 0.278 130 K C 1.133 177.760 176.600 0.045 0.000 0.981 130 K CA 0.004 56.315 56.287 0.040 0.000 1.009 130 K CB 0.224 32.749 32.500 0.041 0.000 0.895 130 K HN 0.624 nan 8.250 nan 0.000 0.493 131 L N 2.264 123.510 121.223 0.038 0.000 2.362 131 L HA -0.163 4.189 4.340 0.019 0.000 0.219 131 L C 2.237 179.133 176.870 0.045 0.000 1.134 131 L CA 1.086 55.951 54.840 0.042 0.000 0.807 131 L CB -0.457 41.624 42.059 0.036 0.000 0.927 131 L HN 0.728 nan 8.230 nan 0.000 0.447 132 E N -0.539 119.686 120.200 0.041 0.000 2.418 132 E HA -0.163 4.198 4.350 0.019 0.000 0.197 132 E C 1.081 177.711 176.600 0.049 0.000 1.026 132 E CA 0.726 57.150 56.400 0.040 0.000 0.862 132 E CB -0.131 29.589 29.700 0.033 0.000 0.799 132 E HN 0.455 nan 8.360 nan 0.000 0.518 133 N N 0.675 119.411 118.700 0.060 0.000 2.353 133 N HA 0.026 4.777 4.740 0.019 0.000 0.185 133 N C -0.407 175.156 175.510 0.089 0.000 1.098 133 N CA 0.347 53.443 53.050 0.076 0.000 0.872 133 N CB 0.436 38.980 38.487 0.094 0.000 0.970 133 N HN 0.031 nan 8.380 nan 0.000 0.467 134 K N 1.842 122.290 120.400 0.080 0.000 2.263 134 K HA 0.213 4.545 4.320 0.019 0.000 0.282 134 K C 0.019 176.669 176.600 0.083 0.000 1.089 134 K CA -0.205 56.136 56.287 0.090 0.000 0.907 134 K CB 1.165 33.713 32.500 0.079 0.000 1.148 134 K HN -0.137 nan 8.250 nan 0.000 0.470 135 K N 2.502 122.962 120.400 0.100 0.000 2.159 135 K HA 0.305 4.636 4.320 0.019 0.000 0.266 135 K C 0.159 176.807 176.600 0.080 0.000 0.975 135 K CA -0.653 55.684 56.287 0.084 0.000 0.865 135 K CB 1.706 34.264 32.500 0.097 0.000 1.087 135 K HN 0.264 nan 8.250 nan 0.000 0.446 136 K N 3.653 124.082 120.400 0.049 0.000 2.227 136 K HA 0.327 4.658 4.320 0.019 0.000 0.280 136 K C 0.294 176.902 176.600 0.014 0.000 1.041 136 K CA -0.638 55.669 56.287 0.033 0.000 0.905 136 K CB 1.116 33.628 32.500 0.020 0.000 1.068 136 K HN 0.345 nan 8.250 nan 0.000 0.470 137 R N 1.638 122.134 120.500 -0.007 0.000 3.003 137 R HA 0.583 4.934 4.340 0.019 0.000 0.251 137 R C -0.820 175.438 176.300 -0.069 0.000 1.265 137 R CA -1.167 54.908 56.100 -0.040 0.000 1.026 137 R CB 0.637 30.896 30.300 -0.070 0.000 1.307 137 R HN 0.302 nan 8.270 nan 0.000 0.475 138 L N 0.573 121.747 121.223 -0.081 0.000 2.409 138 L HA 0.471 4.823 4.340 0.019 0.000 0.262 138 L C -1.308 175.476 176.870 -0.143 0.000 0.992 138 L CA -0.614 54.185 54.840 -0.068 0.000 0.817 138 L CB 1.778 43.869 42.059 0.053 0.000 1.350 138 L HN 0.240 nan 8.230 nan 0.000 0.411 139 L N 3.305 124.413 121.223 -0.191 0.000 2.313 139 L HA 0.619 4.971 4.340 0.019 0.000 0.283 139 L C -0.675 176.224 176.870 0.048 0.000 1.013 139 L CA -0.118 54.629 54.840 -0.155 0.000 0.816 139 L CB 1.440 43.267 42.059 -0.388 0.000 1.236 139 L HN 0.370 nan 8.230 nan 0.000 0.419 140 I N 4.547 125.220 120.570 0.172 0.000 2.509 140 I HA 0.454 4.636 4.170 0.019 0.000 0.293 140 I C -0.854 175.356 176.117 0.156 0.000 1.020 140 I CA -0.619 60.832 61.300 0.250 0.000 1.088 140 I CB 1.958 40.211 38.000 0.421 0.000 1.267 140 I HN 0.284 nan 8.210 nan 0.000 0.430 141 L N 5.527 126.778 121.223 0.047 0.000 2.341 141 L HA 0.644 4.996 4.340 0.019 0.000 0.278 141 L C -0.073 176.712 176.870 -0.143 0.000 1.005 141 L CA -0.290 54.507 54.840 -0.071 0.000 0.818 141 L CB 1.787 43.798 42.059 -0.080 0.000 1.259 141 L HN 0.724 nan 8.230 nan 0.000 0.418 142 S N 1.784 117.456 115.700 -0.048 0.000 2.732 142 S HA 0.968 5.449 4.470 0.019 0.000 0.293 142 S C -0.849 173.759 174.600 0.014 0.000 1.159 142 S CA -0.676 57.502 58.200 -0.035 0.000 0.847 142 S CB 2.429 65.738 63.200 0.183 0.000 1.169 142 S HN 0.744 nan 8.310 nan 0.000 0.501 143 A N 0.470 123.302 122.820 0.020 0.000 2.498 143 A HA 0.826 5.158 4.320 0.019 0.000 0.298 143 A C -0.900 176.722 177.584 0.064 0.000 1.075 143 A CA -0.868 51.185 52.037 0.026 0.000 0.714 143 A CB 1.187 20.176 19.000 -0.018 0.000 1.299 143 A HN 0.706 nan 8.150 nan 0.000 0.407 144 K N 1.290 121.723 120.400 0.055 0.000 2.414 144 K HA 0.300 4.632 4.320 0.019 0.000 0.272 144 K C -1.870 174.755 176.600 0.043 0.000 0.993 144 K CA -1.222 55.099 56.287 0.057 0.000 0.964 144 K CB 0.497 33.021 32.500 0.039 0.000 0.925 144 K HN 0.331 nan 8.250 nan 0.000 0.487 145 P HA -0.057 nan 4.420 nan 0.000 0.217 145 P C -0.178 177.136 177.300 0.023 0.000 1.150 145 P CA 1.251 64.374 63.100 0.039 0.000 0.832 145 P CB 0.289 32.014 31.700 0.042 0.000 0.787 146 N N -1.589 117.123 118.700 0.020 0.000 2.353 146 N HA 0.035 4.786 4.740 0.019 0.000 0.185 146 N C -0.065 175.448 175.510 0.006 0.000 1.098 146 N CA 0.270 53.328 53.050 0.012 0.000 0.872 146 N CB -0.093 38.401 38.487 0.011 0.000 0.970 146 N HN 0.131 nan 8.380 nan 0.000 0.467 147 N N -0.405 118.298 118.700 0.005 0.000 2.571 147 N HA 0.315 5.067 4.740 0.019 0.000 0.286 147 N C -0.450 175.054 175.510 -0.010 0.000 1.138 147 N CA -0.179 52.868 53.050 -0.005 0.000 0.859 147 N CB 0.923 39.406 38.487 -0.006 0.000 1.414 147 N HN -0.021 nan 8.380 nan 0.000 0.529 148 A N 2.896 125.706 122.820 -0.016 0.000 2.208 148 A HA 0.063 4.395 4.320 0.019 0.000 0.209 148 A C 1.179 178.738 177.584 -0.041 0.000 1.161 148 A CA 0.672 52.696 52.037 -0.023 0.000 0.782 148 A CB 0.054 19.042 19.000 -0.020 0.000 0.816 148 A HN 0.604 nan 8.150 nan 0.000 0.477 149 K N -0.367 120.004 120.400 -0.048 0.000 2.493 149 K HA 0.367 4.699 4.320 0.019 0.000 0.207 149 K C -0.671 175.875 176.600 -0.091 0.000 1.033 149 K CA 0.055 56.294 56.287 -0.078 0.000 1.161 149 K CB 0.157 32.611 32.500 -0.078 0.000 0.873 149 K HN 0.319 nan 8.250 nan 0.000 0.491 150 L N 2.163 123.351 121.223 -0.059 0.000 2.495 150 L HA 0.391 4.742 4.340 0.019 0.000 0.248 150 L C -0.941 175.914 176.870 -0.025 0.000 1.229 150 L CA -0.555 54.258 54.840 -0.045 0.000 0.942 150 L CB 0.654 42.703 42.059 -0.018 0.000 1.242 150 L HN 0.007 nan 8.230 nan 0.000 0.484 151 I N 1.027 121.568 120.570 -0.048 0.000 2.488 151 I HA 0.310 4.491 4.170 0.019 0.000 0.299 151 I C 0.073 176.179 176.117 -0.018 0.000 0.984 151 I CA -0.030 61.248 61.300 -0.037 0.000 1.250 151 I CB 1.434 39.393 38.000 -0.068 0.000 1.389 151 I HN 0.416 nan 8.210 nan 0.000 0.488 152 Q N 4.677 124.461 119.800 -0.028 0.000 2.387 152 Q HA 0.655 5.006 4.340 0.019 0.000 0.273 152 Q C -1.263 174.566 176.000 -0.286 0.000 1.089 152 Q CA -0.835 54.924 55.803 -0.074 0.000 0.824 152 Q CB 3.002 31.766 28.738 0.044 0.000 1.367 152 Q HN 0.474 nan 8.270 nan 0.000 0.443 153 I N 2.496 122.983 120.570 -0.139 0.000 2.336 153 I HA 0.336 4.517 4.170 0.019 0.000 0.292 153 I C -0.509 175.606 176.117 -0.004 0.000 0.991 153 I CA -0.743 60.521 61.300 -0.060 0.000 1.227 153 I CB 0.671 38.776 38.000 0.176 0.000 1.366 153 I HN 0.411 nan 8.210 nan 0.000 0.466 154 H N 4.822 124.080 119.070 0.314 0.000 2.538 154 H HA 0.446 5.014 4.556 0.020 0.000 0.353 154 H C -0.873 174.590 175.328 0.224 0.000 1.109 154 H CA -1.011 55.183 56.048 0.243 0.000 1.192 154 H CB 2.156 32.021 29.762 0.171 0.000 1.555 154 H HN 0.461 nan 8.280 nan 0.000 0.518 155 K N 1.131 121.716 120.400 0.308 0.000 2.098 155 K HA 0.697 5.029 4.320 0.019 0.000 0.258 155 K C -0.964 175.701 176.600 0.108 0.000 0.973 155 K CA -0.467 55.916 56.287 0.161 0.000 0.898 155 K CB 1.073 33.682 32.500 0.182 0.000 1.057 155 K HN 0.804 nan 8.250 nan 0.000 0.447 156 A N 2.621 125.480 122.820 0.065 0.000 2.564 156 A HA 0.674 5.005 4.320 0.019 0.000 0.291 156 A C -1.600 176.013 177.584 0.048 0.000 1.102 156 A CA -1.073 51.007 52.037 0.071 0.000 0.660 156 A CB 1.164 20.237 19.000 0.122 0.000 1.283 156 A HN 0.840 nan 8.150 nan 0.000 0.430 157 R N 0.030 120.551 120.500 0.035 0.000 2.869 157 R HA 0.717 5.068 4.340 0.019 0.000 0.263 157 R C -1.123 175.091 176.300 -0.145 0.000 1.066 157 R CA -0.888 55.196 56.100 -0.027 0.000 0.960 157 R CB 1.383 31.662 30.300 -0.035 0.000 1.221 157 R HN 0.606 nan 8.270 nan 0.000 0.474 158 E N 1.162 121.200 120.200 -0.269 0.000 2.081 158 E HA 0.181 4.543 4.350 0.019 0.000 0.276 158 E C -0.598 175.811 176.600 -0.317 0.000 0.950 158 E CA -0.267 55.808 56.400 -0.541 0.000 0.776 158 E CB 1.077 30.437 29.700 -0.566 0.000 1.094 158 E HN 0.414 nan 8.360 nan 0.000 0.402 159 N N 0.201 118.726 118.700 -0.292 0.000 2.255 159 N HA -0.087 4.664 4.740 0.019 0.000 0.260 159 N C 1.326 176.736 175.510 -0.165 0.000 1.288 159 N CA 0.548 53.497 53.050 -0.170 0.000 0.894 159 N CB 0.366 38.777 38.487 -0.127 0.000 1.033 159 N HN 0.352 nan 8.380 nan 0.000 0.477 160 S N -0.532 115.103 115.700 -0.109 0.000 2.427 160 S HA -0.048 4.434 4.470 0.019 0.000 0.224 160 S C 1.049 175.602 174.600 -0.079 0.000 1.047 160 S CA 0.440 58.589 58.200 -0.085 0.000 0.953 160 S CB -0.314 62.853 63.200 -0.054 0.000 0.824 160 S HN 0.544 nan 8.310 nan 0.000 0.502 161 D N 2.545 122.903 120.400 -0.070 0.000 2.106 161 D HA 0.033 4.685 4.640 0.019 0.000 0.191 161 D C 1.587 177.853 176.300 -0.056 0.000 0.997 161 D CA 1.696 55.666 54.000 -0.049 0.000 0.834 161 D CB -0.930 39.849 40.800 -0.035 0.000 0.956 161 D HN 0.695 nan 8.370 nan 0.000 0.448 162 G N -0.477 108.264 108.800 -0.098 0.000 3.290 162 G HA2 -0.103 3.868 3.960 0.019 0.000 0.220 162 G HA3 -0.103 3.868 3.960 0.019 0.000 0.220 162 G C 0.028 174.865 174.900 -0.105 0.000 0.940 162 G CA 0.259 45.297 45.100 -0.105 0.000 0.884 162 G HN 0.500 nan 8.290 nan 0.000 0.649 163 S N 0.031 115.661 115.700 -0.117 0.000 2.576 163 S HA 0.713 5.194 4.470 0.019 0.000 0.276 163 S C -0.274 174.208 174.600 -0.195 0.000 1.339 163 S CA -0.075 58.100 58.200 -0.042 0.000 1.039 163 S CB 0.258 63.435 63.200 -0.038 0.000 0.902 163 S HN 0.221 nan 8.310 nan 0.000 0.516 164 F N 2.513 122.430 119.950 -0.055 0.000 2.469 164 F HA 0.434 4.973 4.527 0.020 0.000 0.332 164 F C 0.360 176.119 175.800 -0.068 0.000 1.103 164 F CA -0.636 57.328 58.000 -0.060 0.000 0.979 164 F CB 1.869 40.828 39.000 -0.068 0.000 1.137 164 F HN 0.568 nan 8.300 nan 0.000 0.463 165 Q N 4.529 124.378 119.800 0.082 0.000 2.294 165 Q HA 0.489 4.841 4.340 0.019 0.000 0.264 165 Q C -1.566 174.439 176.000 0.009 0.000 0.992 165 Q CA -0.591 55.222 55.803 0.017 0.000 0.747 165 Q CB 1.614 30.341 28.738 -0.017 0.000 1.262 165 Q HN 0.737 nan 8.270 nan 0.000 0.452 166 I N 3.953 124.506 120.570 -0.029 0.000 2.533 166 I HA 0.174 4.355 4.170 0.019 0.000 0.284 166 I C 0.949 177.041 176.117 -0.041 0.000 1.109 166 I CA 0.298 61.577 61.300 -0.036 0.000 1.412 166 I CB 0.950 38.871 38.000 -0.131 0.000 1.396 166 I HN 0.943 nan 8.210 nan 0.000 0.543 167 G N 6.121 114.911 108.800 -0.018 0.000 2.992 167 G HA2 0.160 4.132 3.960 0.019 0.000 0.195 167 G HA3 0.160 4.132 3.960 0.019 0.000 0.195 167 G C 0.405 175.250 174.900 -0.092 0.000 2.032 167 G CA -0.352 44.724 45.100 -0.041 0.000 0.831 167 G HN 0.384 nan 8.290 nan 0.000 0.647 168 R N 0.604 121.012 120.500 -0.154 0.000 2.619 168 R HA 0.184 4.535 4.340 0.019 0.000 0.268 168 R C -0.798 175.276 176.300 -0.376 0.000 0.990 168 R CA 0.595 56.443 56.100 -0.420 0.000 1.092 168 R CB -0.183 29.674 30.300 -0.738 0.000 0.935 168 R HN 0.299 nan 8.270 nan 0.000 0.415 169 T N 4.290 118.569 114.554 -0.458 0.000 3.050 169 T HA 0.329 4.690 4.350 0.019 0.000 0.310 169 T C -0.628 173.954 174.700 -0.196 0.000 0.978 169 T CA -0.578 61.450 62.100 -0.120 0.000 1.013 169 T CB 0.665 69.615 68.868 0.137 0.000 1.000 169 T HN 0.374 nan 8.240 nan 0.000 0.447 170 W N 1.901 123.245 121.300 0.075 0.000 2.509 170 W HA 0.491 5.163 4.660 0.020 0.000 0.351 170 W C 0.209 176.747 176.519 0.032 0.000 1.107 170 W CA -0.875 56.507 57.345 0.061 0.000 1.264 170 W CB 0.971 30.471 29.460 0.067 0.000 1.312 170 W HN 0.449 nan 8.180 nan 0.000 0.608 171 Q N 0.969 120.934 119.800 0.275 0.000 2.259 171 Q HA 0.095 4.447 4.340 0.019 0.000 0.246 171 Q C 0.998 177.089 176.000 0.152 0.000 0.920 171 Q CA -0.464 55.433 55.803 0.158 0.000 0.895 171 Q CB 1.268 30.070 28.738 0.106 0.000 1.220 171 Q HN 0.314 nan 8.270 nan 0.000 0.439 172 L N 2.087 123.357 121.223 0.078 0.000 2.265 172 L HA -0.142 4.209 4.340 0.019 0.000 0.215 172 L C 1.666 178.616 176.870 0.134 0.000 1.117 172 L CA 2.258 57.148 54.840 0.082 0.000 0.782 172 L CB -0.830 41.240 42.059 0.019 0.000 0.914 172 L HN 0.961 nan 8.230 nan 0.000 0.441 173 T N -4.476 110.111 114.554 0.056 0.000 3.051 173 T HA -0.117 4.245 4.350 0.019 0.000 0.269 173 T C 1.455 176.255 174.700 0.167 0.000 1.127 173 T CA 1.138 63.272 62.100 0.056 0.000 1.107 173 T CB -0.438 68.414 68.868 -0.027 0.000 0.898 173 T HN 0.513 nan 8.240 nan 0.000 0.517 174 E N 0.061 120.363 120.200 0.170 0.000 2.478 174 E HA 0.218 4.580 4.350 0.019 0.000 0.194 174 E C 0.100 176.776 176.600 0.126 0.000 1.045 174 E CA -0.343 56.160 56.400 0.171 0.000 0.868 174 E CB 0.080 29.924 29.700 0.239 0.000 0.885 174 E HN 0.370 nan 8.360 nan 0.000 0.505 175 L N 1.325 122.621 121.223 0.122 0.000 2.360 175 L HA 0.005 4.356 4.340 0.019 0.000 0.276 175 L C 0.679 177.526 176.870 -0.038 0.000 1.121 175 L CA 0.182 55.027 54.840 0.009 0.000 0.845 175 L CB 1.352 43.390 42.059 -0.036 0.000 1.143 175 L HN -0.093 nan 8.230 nan 0.000 0.452 176 V N 1.913 121.797 119.914 -0.049 0.000 3.548 176 V HA 0.498 4.629 4.120 0.019 0.000 0.279 176 V C 0.454 176.500 176.094 -0.080 0.000 1.446 176 V CA -0.254 62.014 62.300 -0.053 0.000 1.023 176 V CB -0.195 31.633 31.823 0.009 0.000 0.820 176 V HN 0.804 nan 8.190 nan 0.000 0.438 177 R N 0.051 120.507 120.500 -0.073 0.000 2.536 177 R HA 0.682 5.034 4.340 0.019 0.000 0.269 177 R C -2.409 173.877 176.300 -0.023 0.000 1.113 177 R CA -0.326 55.745 56.100 -0.047 0.000 0.948 177 R CB 2.737 33.029 30.300 -0.014 0.000 1.237 177 R HN 0.110 nan 8.270 nan 0.000 0.441 178 V N 3.292 123.198 119.914 -0.013 0.000 2.483 178 V HA 0.441 4.573 4.120 0.019 0.000 0.297 178 V C -0.726 175.400 176.094 0.054 0.000 1.027 178 V CA -0.632 61.686 62.300 0.030 0.000 0.855 178 V CB 1.657 33.471 31.823 -0.015 0.000 0.995 178 V HN 0.784 nan 8.190 nan 0.000 0.424 179 E N 3.895 124.153 120.200 0.096 0.000 2.260 179 E HA 0.435 4.796 4.350 0.019 0.000 0.266 179 E C -0.897 175.776 176.600 0.121 0.000 0.887 179 E CA -0.767 55.686 56.400 0.087 0.000 0.777 179 E CB 1.542 31.284 29.700 0.070 0.000 1.205 179 E HN 0.593 nan 8.360 nan 0.000 0.414 180 K N 2.575 123.033 120.400 0.097 0.000 2.326 180 K HA 0.063 4.395 4.320 0.019 0.000 0.275 180 K C -0.323 176.337 176.600 0.100 0.000 1.018 180 K CA -0.424 55.928 56.287 0.108 0.000 0.962 180 K CB 0.585 33.125 32.500 0.066 0.000 0.953 180 K HN 0.442 nan 8.250 nan 0.000 0.475 181 D N 3.528 123.996 120.400 0.114 0.000 2.339 181 D HA 0.006 4.657 4.640 0.019 0.000 0.256 181 D C 0.830 177.191 176.300 0.102 0.000 1.214 181 D CA 0.079 54.160 54.000 0.135 0.000 0.877 181 D CB 0.737 41.665 40.800 0.214 0.000 1.111 181 D HN 0.424 nan 8.370 nan 0.000 0.478 182 L N 3.055 124.327 121.223 0.080 0.000 2.362 182 L HA -0.089 4.262 4.340 0.019 0.000 0.219 182 L C 1.791 178.693 176.870 0.054 0.000 1.134 182 L CA 0.904 55.779 54.840 0.057 0.000 0.807 182 L CB -0.011 42.075 42.059 0.044 0.000 0.927 182 L HN 0.461 nan 8.230 nan 0.000 0.447 183 E N -0.668 119.570 120.200 0.063 0.000 2.364 183 E HA 0.141 4.502 4.350 0.019 0.000 0.196 183 E C 0.043 176.679 176.600 0.060 0.000 0.990 183 E CA 0.153 56.583 56.400 0.050 0.000 0.886 183 E CB 0.829 30.550 29.700 0.035 0.000 0.866 183 E HN 0.177 nan 8.360 nan 0.000 0.493 184 I N 0.844 121.469 120.570 0.091 0.000 2.418 184 I HA 0.138 4.319 4.170 0.019 0.000 0.287 184 I C 0.635 176.815 176.117 0.106 0.000 1.008 184 I CA -0.192 61.170 61.300 0.104 0.000 1.104 184 I CB 1.777 39.867 38.000 0.150 0.000 1.264 184 I HN -0.141 nan 8.210 nan 0.000 0.438 185 S N 3.666 119.416 115.700 0.083 0.000 2.481 185 S HA -0.077 4.404 4.470 0.019 0.000 0.231 185 S C 1.237 175.891 174.600 0.090 0.000 0.996 185 S CA 1.037 59.281 58.200 0.073 0.000 0.942 185 S CB 0.074 63.305 63.200 0.051 0.000 0.768 185 S HN 0.626 nan 8.310 nan 0.000 0.520 186 E N 0.587 120.854 120.200 0.112 0.000 2.460 186 E HA 0.227 4.588 4.350 0.019 0.000 0.200 186 E C 0.919 177.636 176.600 0.194 0.000 1.011 186 E CA 0.000 56.483 56.400 0.138 0.000 0.912 186 E CB 0.223 29.997 29.700 0.123 0.000 0.953 186 E HN 0.346 nan 8.360 nan 0.000 0.494 187 G N 0.785 109.678 108.800 0.153 0.000 2.400 187 G HA2 0.506 4.478 3.960 0.019 0.000 0.301 187 G HA3 0.506 4.478 3.960 0.019 0.000 0.301 187 G C -0.590 174.308 174.900 -0.004 0.000 1.154 187 G CA -0.488 44.603 45.100 -0.014 0.000 0.852 187 G HN 0.144 nan 8.290 nan 0.000 0.511 188 F N -0.492 119.167 119.950 -0.485 0.000 2.693 188 F HA 0.706 5.247 4.527 0.022 0.000 0.309 188 F C -1.612 173.978 175.800 -0.350 0.000 1.129 188 F CA -1.702 56.135 58.000 -0.272 0.000 0.948 188 F CB 1.284 40.255 39.000 -0.050 0.000 1.315 188 F HN 0.327 nan 8.300 nan 0.000 0.447 189 I N 3.503 124.042 120.570 -0.051 0.000 2.418 189 I HA 0.463 4.644 4.170 0.019 0.000 0.287 189 I C -1.176 175.002 176.117 0.101 0.000 1.008 189 I CA -0.604 60.643 61.300 -0.088 0.000 1.104 189 I CB 1.530 39.524 38.000 -0.010 0.000 1.264 189 I HN 0.453 nan 8.210 nan 0.000 0.438 190 L N 5.737 127.018 121.223 0.097 0.000 2.309 190 L HA 0.688 5.040 4.340 0.019 0.000 0.282 190 L C 0.420 177.331 176.870 0.068 0.000 1.036 190 L CA 0.157 55.086 54.840 0.148 0.000 0.806 190 L CB 1.536 43.754 42.059 0.265 0.000 1.220 190 L HN 0.651 nan 8.230 nan 0.000 0.429 194 K N 0.937 121.356 120.400 0.031 0.000 2.367 194 K HA 0.649 4.980 4.320 0.019 0.000 0.272 194 K C -1.885 174.533 176.600 -0.304 0.000 1.046 194 K CA -1.142 55.053 56.287 -0.154 0.000 0.895 194 K CB 0.991 33.355 32.500 -0.227 0.000 1.512 194 K HN 0.025 nan 8.250 nan 0.000 0.433 195 K N 0.884 121.060 120.400 -0.373 0.000 2.201 195 K HA 0.289 4.621 4.320 0.019 0.000 0.278 195 K C -1.506 174.743 176.600 -0.586 0.000 1.027 195 K CA -0.521 55.567 56.287 -0.332 0.000 0.909 195 K CB 0.740 33.132 32.500 -0.179 0.000 1.062 195 K HN 0.363 nan 8.250 nan 0.000 0.465 196 Y N 1.716 121.801 120.300 -0.359 0.000 2.326 196 Y HA 0.191 4.753 4.550 0.018 0.000 0.331 196 Y C -0.778 174.622 175.900 -0.833 0.000 0.962 196 Y CA -0.963 56.691 58.100 -0.743 0.000 1.167 196 Y CB 1.055 38.752 38.460 -1.273 0.000 1.148 196 Y HN 0.494 nan 8.280 nan 0.000 0.463 197 Y N 4.026 123.924 120.300 -0.670 0.000 2.326 197 Y HA 0.407 4.969 4.550 0.021 0.000 0.337 197 Y C -1.058 174.411 175.900 -0.718 0.000 1.023 197 Y CA -0.838 56.932 58.100 -0.551 0.000 1.143 197 Y CB 0.693 38.987 38.460 -0.277 0.000 1.183 197 Y HN 0.578 nan 8.280 nan 0.000 0.485 198 W N 4.237 125.065 121.300 -0.786 0.000 2.975 198 W HA 0.429 5.099 4.660 0.017 0.000 0.342 198 W C -1.014 175.093 176.519 -0.686 0.000 1.168 198 W CA -1.071 55.903 57.345 -0.619 0.000 1.141 198 W CB 1.979 31.037 29.460 -0.670 0.000 1.445 198 W HN 0.503 nan 8.180 nan 0.000 0.560 199 E N 0.534 120.778 120.200 0.073 0.000 2.238 199 E HA 0.370 4.732 4.350 0.019 0.000 0.267 199 E C 0.086 176.818 176.600 0.221 0.000 0.887 199 E CA -0.444 56.042 56.400 0.143 0.000 0.769 199 E CB 2.483 32.290 29.700 0.179 0.000 1.187 199 E HN 0.264 nan 8.360 nan 0.000 0.416 200 T N -0.688 114.024 114.554 0.264 0.000 2.810 200 T HA 0.159 4.520 4.350 0.019 0.000 0.277 200 T C 0.705 175.466 174.700 0.101 0.000 0.973 200 T CA -0.445 61.752 62.100 0.161 0.000 0.949 200 T CB 0.525 69.463 68.868 0.118 0.000 1.075 200 T HN 0.381 nan 8.240 nan 0.000 0.537 201 N N 0.053 118.788 118.700 0.059 0.000 2.416 201 N HA 0.131 4.882 4.740 0.019 0.000 0.177 201 N C 0.264 175.797 175.510 0.038 0.000 1.036 201 N CA 0.475 53.552 53.050 0.045 0.000 0.901 201 N CB 0.169 38.669 38.487 0.023 0.000 0.976 201 N HN 0.771 nan 8.380 nan 0.000 0.444 202 S N -1.872 113.848 115.700 0.033 0.000 2.607 202 S HA 0.678 5.159 4.470 0.019 0.000 0.273 202 S C 0.485 175.102 174.600 0.029 0.000 1.148 202 S CA -0.606 57.609 58.200 0.025 0.000 0.833 202 S CB 1.486 64.687 63.200 0.002 0.000 1.130 202 S HN -0.023 nan 8.310 nan 0.000 0.470 203 A N 1.177 124.012 122.820 0.025 0.000 1.969 203 A HA 0.028 4.359 4.320 0.019 0.000 0.218 203 A C 1.998 179.582 177.584 0.001 0.000 1.169 203 A CA 1.707 53.758 52.037 0.023 0.000 0.635 203 A CB -0.821 18.192 19.000 0.022 0.000 0.810 203 A HN 0.891 nan 8.150 nan 0.000 0.445 204 K N -0.134 120.258 120.400 -0.012 0.000 2.057 204 K HA -0.172 4.159 4.320 0.019 0.000 0.207 204 K C 1.853 178.428 176.600 -0.041 0.000 1.049 204 K CA 1.672 57.940 56.287 -0.032 0.000 0.931 204 K CB -0.150 32.325 32.500 -0.041 0.000 0.714 204 K HN 0.600 nan 8.250 nan 0.000 0.440 205 E N -0.046 120.134 120.200 -0.034 0.000 2.106 205 E HA -0.189 4.172 4.350 0.019 0.000 0.192 205 E C 2.084 178.672 176.600 -0.020 0.000 0.984 205 E CA 0.863 57.242 56.400 -0.036 0.000 0.806 205 E CB 0.020 29.702 29.700 -0.030 0.000 0.750 205 E HN 0.229 nan 8.360 nan 0.000 0.458 206 R N 0.457 120.947 120.500 -0.016 0.000 2.070 206 R HA -0.147 4.205 4.340 0.019 0.000 0.233 206 R C 2.127 178.384 176.300 -0.073 0.000 1.137 206 R CA 2.008 58.074 56.100 -0.056 0.000 0.945 206 R CB -0.340 29.964 30.300 0.005 0.000 0.845 206 R HN 0.094 nan 8.270 nan 0.000 0.430 207 T N 0.600 115.123 114.554 -0.052 0.000 2.635 207 T HA -0.154 4.207 4.350 0.019 0.000 0.267 207 T C 1.870 176.522 174.700 -0.080 0.000 1.040 207 T CA 1.734 63.794 62.100 -0.067 0.000 1.156 207 T CB -0.312 68.520 68.868 -0.059 0.000 0.863 207 T HN 0.062 nan 8.240 nan 0.000 0.430 208 V N 0.807 120.683 119.914 -0.064 0.000 2.295 208 V HA -0.124 4.008 4.120 0.019 0.000 0.246 208 V C 1.967 178.031 176.094 -0.049 0.000 1.049 208 V CA 1.768 64.028 62.300 -0.067 0.000 1.024 208 V CB -0.725 31.055 31.823 -0.072 0.000 0.648 208 V HN 0.475 nan 8.190 nan 0.000 0.447 209 F N 0.141 119.985 119.950 -0.177 0.000 2.171 209 F HA -0.156 4.386 4.527 0.026 0.000 0.300 209 F C 2.143 177.819 175.800 -0.207 0.000 1.090 209 F CA 1.647 59.530 58.000 -0.196 0.000 1.293 209 F CB -0.047 38.804 39.000 -0.248 0.000 1.013 209 F HN 0.045 nan 8.300 nan 0.000 0.486 210 I N 0.204 120.595 120.570 -0.299 0.000 2.315 210 I HA -0.277 3.905 4.170 0.019 0.000 0.248 210 I C 2.217 178.172 176.117 -0.270 0.000 1.117 210 I CA 1.218 62.310 61.300 -0.347 0.000 1.404 210 I CB -0.448 37.420 38.000 -0.220 0.000 1.071 210 I HN 0.119 nan 8.210 nan 0.000 0.419 211 K N 0.524 120.806 120.400 -0.196 0.000 2.002 211 K HA -0.139 4.192 4.320 0.019 0.000 0.209 211 K C 2.330 178.834 176.600 -0.160 0.000 1.048 211 K CA 1.758 57.962 56.287 -0.139 0.000 0.930 211 K CB -0.204 32.229 32.500 -0.111 0.000 0.714 211 K HN 0.143 nan 8.250 nan 0.000 0.438 212 S N 1.461 117.031 115.700 -0.218 0.000 2.359 212 S HA -0.192 4.290 4.470 0.019 0.000 0.223 212 S C 1.858 176.293 174.600 -0.274 0.000 1.039 212 S CA 1.380 59.444 58.200 -0.228 0.000 1.042 212 S CB -0.366 62.684 63.200 -0.250 0.000 0.915 212 S HN 0.174 nan 8.310 nan 0.000 0.439 213 L N 1.431 122.373 121.223 -0.467 0.000 2.012 213 L HA -0.008 4.343 4.340 0.019 0.000 0.210 213 L C 1.983 178.755 176.870 -0.163 0.000 1.073 213 L CA 1.676 56.269 54.840 -0.411 0.000 0.748 213 L CB -0.544 41.145 42.059 -0.618 0.000 0.891 213 L HN 0.318 nan 8.230 nan 0.000 0.431 214 I N -1.267 119.229 120.570 -0.124 0.000 2.406 214 I HA -0.224 3.957 4.170 0.019 0.000 0.249 214 I C 2.323 178.497 176.117 0.095 0.000 1.122 214 I CA 1.344 62.650 61.300 0.011 0.000 1.431 214 I CB -0.561 37.457 38.000 0.031 0.000 1.087 214 I HN 0.435 nan 8.210 nan 0.000 0.424 215 T N -0.333 114.247 114.554 0.043 0.000 2.777 215 T HA -0.112 4.249 4.350 0.019 0.000 0.266 215 T C 1.907 176.634 174.700 0.046 0.000 1.040 215 T CA 0.884 63.025 62.100 0.067 0.000 1.141 215 T CB -0.721 68.172 68.868 0.042 0.000 0.868 215 T HN 0.215 nan 8.240 nan 0.000 0.444 216 L N -0.544 120.677 121.223 -0.003 0.000 2.012 216 L HA -0.048 4.303 4.340 0.019 0.000 0.210 216 L C 2.614 179.471 176.870 -0.022 0.000 1.073 216 L CA 1.946 56.767 54.840 -0.031 0.000 0.748 216 L CB -0.712 41.305 42.059 -0.071 0.000 0.891 216 L HN 0.228 nan 8.230 nan 0.000 0.431 217 Y N 0.689 120.933 120.300 -0.093 0.000 2.081 217 Y HA -0.311 4.247 4.550 0.013 0.000 0.280 217 Y C 2.434 178.277 175.900 -0.094 0.000 1.163 217 Y CA 1.868 59.903 58.100 -0.109 0.000 1.135 217 Y CB -0.192 38.234 38.460 -0.057 0.000 0.970 217 Y HN 0.023 nan 8.280 nan 0.000 0.498 218 I N 0.066 120.760 120.570 0.206 0.000 2.454 218 I HA -0.328 3.853 4.170 0.019 0.000 0.254 218 I C 2.027 178.228 176.117 0.141 0.000 1.156 218 I CA 1.516 62.965 61.300 0.249 0.000 1.433 218 I CB -0.388 37.750 38.000 0.230 0.000 1.082 218 I HN 0.413 nan 8.210 nan 0.000 0.432 219 Q N -0.287 119.518 119.800 0.008 0.000 2.389 219 Q HA -0.089 4.262 4.340 0.019 0.000 0.204 219 Q C 2.104 178.031 176.000 -0.121 0.000 0.944 219 Q CA 1.433 57.225 55.803 -0.017 0.000 0.908 219 Q CB 0.042 28.771 28.738 -0.015 0.000 1.002 219 Q HN 0.589 nan 8.270 nan 0.000 0.493 220 T N -1.699 112.666 114.554 -0.316 0.000 3.051 220 T HA -0.048 4.313 4.350 0.019 0.000 0.269 220 T C 0.350 174.765 174.700 -0.475 0.000 1.127 220 T CA 0.135 61.978 62.100 -0.428 0.000 1.107 220 T CB -0.281 68.225 68.868 -0.603 0.000 0.898 220 T HN -0.029 nan 8.240 nan 0.000 0.517 221 F N 2.135 121.993 119.950 -0.153 0.000 2.429 221 F HA 0.368 4.901 4.527 0.010 0.000 0.348 221 F C 1.563 177.308 175.800 -0.092 0.000 1.109 221 F CA -0.847 57.079 58.000 -0.123 0.000 1.232 221 F CB 1.071 40.004 39.000 -0.113 0.000 1.157 221 F HN 0.130 nan 8.300 nan 0.000 0.564 222 E N 1.413 121.665 120.200 0.086 0.000 2.201 222 E HA 0.161 4.522 4.350 0.019 0.000 0.193 222 E C 1.419 177.997 176.600 -0.036 0.000 0.957 222 E CA 0.264 56.670 56.400 0.010 0.000 0.858 222 E CB -0.013 29.678 29.700 -0.014 0.000 0.816 222 E HN 0.733 nan 8.360 nan 0.000 0.475 223 G N 1.050 109.815 108.800 -0.058 0.000 2.485 223 G HA2 0.066 4.037 3.960 0.019 0.000 0.260 223 G HA3 0.066 4.037 3.960 0.019 0.000 0.260 223 G C -0.088 174.679 174.900 -0.222 0.000 1.459 223 G CA -0.523 44.440 45.100 -0.229 0.000 1.060 223 G HN 0.060 nan 8.290 nan 0.000 0.546 224 H N -1.570 117.467 119.070 -0.055 0.000 2.544 224 H HA 0.274 4.840 4.556 0.016 0.000 0.365 224 H C 0.123 175.305 175.328 -0.243 0.000 1.268 224 H CA -0.560 55.428 56.048 -0.100 0.000 1.400 224 H CB 0.683 30.384 29.762 -0.100 0.000 1.538 224 H HN 0.084 nan 8.280 nan 0.000 0.597 225 V N 3.121 122.938 119.914 -0.162 0.000 2.555 225 V HA 0.072 4.203 4.120 0.019 0.000 0.286 225 V C -1.673 174.159 176.094 -0.436 0.000 1.044 225 V CA -1.258 60.719 62.300 -0.537 0.000 1.026 225 V CB 0.269 31.902 31.823 -0.317 0.000 0.981 225 V HN 0.615 nan 8.190 nan 0.000 0.480 226 P HA 0.022 nan 4.420 nan 0.000 0.266 226 P C 0.824 177.981 177.300 -0.238 0.000 1.193 226 P CA 0.012 62.923 63.100 -0.315 0.000 0.770 226 P CB 0.544 32.072 31.700 -0.287 0.000 0.836 227 E N 1.087 121.187 120.200 -0.168 0.000 2.409 227 E HA -0.111 4.251 4.350 0.019 0.000 0.198 227 E C 1.337 177.849 176.600 -0.147 0.000 1.024 227 E CA 0.463 56.772 56.400 -0.152 0.000 0.861 227 E CB -0.102 29.532 29.700 -0.110 0.000 0.788 227 E HN 0.439 nan 8.360 nan 0.000 0.521 228 L N 0.665 121.812 121.223 -0.127 0.000 2.109 228 L HA -0.038 4.314 4.340 0.019 0.000 0.207 228 L C 1.386 178.193 176.870 -0.104 0.000 1.086 228 L CA 0.144 54.929 54.840 -0.092 0.000 0.760 228 L CB -0.395 41.633 42.059 -0.052 0.000 0.910 228 L HN 0.048 nan 8.230 nan 0.000 0.437 229 V N -0.310 119.531 119.914 -0.122 0.000 2.694 229 V HA 0.125 4.256 4.120 0.019 0.000 0.306 229 V C -0.162 175.766 176.094 -0.277 0.000 1.054 229 V CA -0.138 62.081 62.300 -0.135 0.000 1.161 229 V CB 0.647 32.425 31.823 -0.075 0.000 0.916 229 V HN 0.317 nan 8.190 nan 0.000 0.490 230 N N 3.529 122.080 118.700 -0.247 0.000 2.647 230 N HA 0.802 5.553 4.740 0.019 0.000 0.266 230 N C -1.290 174.154 175.510 -0.110 0.000 1.373 230 N CA -0.074 52.813 53.050 -0.271 0.000 0.807 230 N CB 2.260 40.680 38.487 -0.112 0.000 1.513 230 N HN 1.037 nan 8.380 nan 0.000 0.505 231 W N -0.175 121.113 121.300 -0.020 0.000 2.881 231 W HA 0.325 4.972 4.660 -0.021 0.000 0.380 231 W C -1.003 175.510 176.519 -0.010 0.000 1.170 231 W CA -0.770 56.564 57.345 -0.019 0.000 1.171 231 W CB -0.578 28.869 29.460 -0.023 0.000 1.464 231 W HN 0.427 nan 8.180 nan 0.000 0.574 232 D N 0.771 121.333 120.400 0.271 0.000 2.525 232 D HA 0.181 4.832 4.640 0.019 0.000 0.229 232 D C -0.091 176.174 176.300 -0.059 0.000 1.202 232 D CA -0.257 53.810 54.000 0.111 0.000 0.828 232 D CB -0.236 40.600 40.800 0.061 0.000 1.008 232 D HN 0.430 nan 8.370 nan 0.000 0.493 233 L N 1.135 122.147 121.223 -0.351 0.000 2.416 233 L HA 0.186 4.538 4.340 0.019 0.000 0.272 233 L C 1.094 177.820 176.870 -0.241 0.000 1.161 233 L CA 0.127 54.639 54.840 -0.547 0.000 0.845 233 L CB 1.062 42.303 42.059 -1.364 0.000 1.119 233 L HN 0.111 nan 8.230 nan 0.000 0.464 234 S N 4.895 120.513 115.700 -0.137 0.000 2.589 234 S HA 0.224 4.705 4.470 0.019 0.000 0.235 234 S C -0.237 174.359 174.600 -0.008 0.000 1.051 234 S CA -0.315 57.861 58.200 -0.040 0.000 0.978 234 S CB 0.314 63.506 63.200 -0.014 0.000 0.929 234 S HN 0.515 nan 8.310 nan 0.000 0.523 235 L N 0.209 121.427 121.223 -0.008 0.000 2.422 235 L HA 0.889 5.241 4.340 0.019 0.000 0.264 235 L C -1.771 175.187 176.870 0.148 0.000 0.984 235 L CA -0.820 54.066 54.840 0.076 0.000 0.819 235 L CB 2.108 44.213 42.059 0.076 0.000 1.330 235 L HN 0.239 nan 8.230 nan 0.000 0.410 236 F N 5.549 125.523 119.950 0.040 0.000 2.604 236 F HA 0.719 5.273 4.527 0.046 0.000 0.316 236 F C -1.878 174.015 175.800 0.155 0.000 1.136 236 F CA -0.292 57.711 58.000 0.006 0.000 0.989 236 F CB 1.518 40.478 39.000 -0.066 0.000 1.258 236 F HN 0.675 nan 8.300 nan 0.000 0.451 237 Y N 4.525 124.377 120.300 -0.746 0.000 2.624 237 Y HA 0.727 5.286 4.550 0.015 0.000 0.334 237 Y C -2.379 173.154 175.900 -0.611 0.000 1.155 237 Y CA -1.828 55.954 58.100 -0.531 0.000 1.046 237 Y CB 1.069 39.393 38.460 -0.227 0.000 1.316 237 Y HN 0.600 nan 8.280 nan 0.000 0.457 238 L N 3.302 124.349 121.223 -0.294 0.000 2.334 238 L HA 0.451 4.803 4.340 0.019 0.000 0.276 238 L C -0.764 176.050 176.870 -0.093 0.000 1.014 238 L CA -0.924 53.757 54.840 -0.266 0.000 0.815 238 L CB 1.630 43.605 42.059 -0.141 0.000 1.268 238 L HN 0.712 nan 8.230 nan 0.000 0.428 239 D N 1.845 122.172 120.400 -0.121 0.000 2.329 239 D HA 0.147 4.798 4.640 0.019 0.000 0.246 239 D C 0.035 176.315 176.300 -0.033 0.000 1.111 239 D CA -0.359 53.614 54.000 -0.045 0.000 0.941 239 D CB 1.100 41.863 40.800 -0.062 0.000 1.169 239 D HN 0.302 nan 8.370 nan 0.000 0.441 240 E N 0.987 121.179 120.200 -0.013 0.000 2.383 240 E HA 0.090 4.451 4.350 0.019 0.000 0.264 240 E C 0.698 177.288 176.600 -0.016 0.000 1.050 240 E CA -0.094 56.300 56.400 -0.010 0.000 0.896 240 E CB 0.921 30.619 29.700 -0.003 0.000 0.982 240 E HN 0.212 nan 8.360 nan 0.000 0.424 241 R N 0.000 120.492 120.500 -0.013 0.000 2.786 241 R HA 0.000 4.351 4.340 0.019 0.000 0.208 241 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 241 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535