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 2cjw_1_B DATA FIRST_RESID 70 DATA SEQUENCE EFGMTYYRVV LIGEQGVGKS TLANIFAGVX XXXXXXXXXX XEDTYERTLM DATA SEQUENCE VDGESATIIL LDMWENXXXX XXXHDHXMQV GDAYLIVYSI TDRASFEKAS DATA SEQUENCE ELRIQLRRAR QTEDIPIILV GNKSDLVRXR EVSVSEGRAX AVVFDCKFIE DATA SEQUENCE TSAAVQHNVK ELFEGIVRQV RLRRDSKEKN ERRLAYQKRK ES 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.664 176.600 0.106 0.000 1.382 70 E CA 0.000 56.458 56.400 0.097 0.000 0.976 70 E CB 0.000 29.789 29.700 0.148 0.000 0.812 71 F N 1.690 121.648 119.950 0.013 0.000 2.571 71 F HA 0.198 4.726 4.527 0.002 0.000 0.390 71 F C 1.396 177.189 175.800 -0.012 0.000 1.043 71 F CA 1.468 59.470 58.000 0.003 0.000 1.164 71 F CB 0.156 39.164 39.000 0.014 0.000 1.049 71 F HN 0.684 nan 8.300 nan 0.000 0.552 72 G N 5.819 114.305 108.800 -0.524 0.000 2.256 72 G HA2 -0.299 3.662 3.960 0.002 0.000 0.279 72 G HA3 -0.299 3.662 3.960 0.002 0.000 0.279 72 G C -0.091 174.596 174.900 -0.355 0.000 0.998 72 G CA 0.678 45.453 45.100 -0.541 0.000 0.720 72 G HN 0.543 nan 8.290 nan 0.000 0.521 73 M N 0.075 119.502 119.600 -0.289 0.000 2.326 73 M HA 0.439 4.921 4.480 0.002 0.000 0.292 73 M C -0.570 175.436 176.300 -0.490 0.000 1.081 73 M CA -0.334 54.726 55.300 -0.399 0.000 0.919 73 M CB 1.876 34.234 32.600 -0.403 0.000 1.634 73 M HN -0.016 nan 8.290 nan 0.000 0.451 74 T N 3.039 117.284 114.554 -0.516 0.000 2.879 74 T HA 0.682 5.033 4.350 0.002 0.000 0.290 74 T C -1.182 173.285 174.700 -0.389 0.000 0.993 74 T CA -0.406 61.459 62.100 -0.393 0.000 0.975 74 T CB 1.036 69.843 68.868 -0.102 0.000 0.981 74 T HN 0.358 nan 8.240 nan 0.000 0.439 75 Y N 1.636 121.869 120.300 -0.113 0.000 2.360 75 Y HA 0.590 5.142 4.550 0.002 0.000 0.337 75 Y C -0.688 175.060 175.900 -0.252 0.000 1.039 75 Y CA -1.064 57.008 58.100 -0.047 0.000 1.109 75 Y CB 1.306 39.743 38.460 -0.038 0.000 1.201 75 Y HN 0.572 nan 8.280 nan 0.000 0.458 76 Y N 1.589 121.987 120.300 0.164 0.000 2.327 76 Y HA 0.407 4.959 4.550 0.002 0.000 0.325 76 Y C -0.180 175.753 175.900 0.054 0.000 0.999 76 Y CA -1.346 56.805 58.100 0.085 0.000 1.195 76 Y CB 1.409 39.904 38.460 0.058 0.000 1.132 76 Y HN 0.463 nan 8.280 nan 0.000 0.455 77 R N 2.707 123.276 120.500 0.116 0.000 2.210 77 R HA 0.605 4.947 4.340 0.002 0.000 0.338 77 R C -1.360 174.907 176.300 -0.055 0.000 1.062 77 R CA -0.275 55.839 56.100 0.023 0.000 0.902 77 R CB 0.365 30.652 30.300 -0.021 0.000 1.050 77 R HN 0.494 nan 8.270 nan 0.000 0.461 78 V N 5.535 125.401 119.914 -0.079 0.000 2.448 78 V HA 0.346 4.467 4.120 0.002 0.000 0.295 78 V C -0.388 175.569 176.094 -0.228 0.000 1.025 78 V CA -0.788 61.419 62.300 -0.154 0.000 0.859 78 V CB 1.909 33.692 31.823 -0.066 0.000 0.988 78 V HN 0.414 nan 8.190 nan 0.000 0.431 79 V N 6.309 125.981 119.914 -0.403 0.000 2.417 79 V HA 0.463 4.584 4.120 0.002 0.000 0.291 79 V C -0.173 175.800 176.094 -0.202 0.000 1.024 79 V CA -0.590 61.506 62.300 -0.339 0.000 0.861 79 V CB 1.729 33.230 31.823 -0.538 0.000 0.985 79 V HN 0.648 nan 8.190 nan 0.000 0.436 80 L N 6.690 127.864 121.223 -0.080 0.000 2.281 80 L HA 0.617 4.959 4.340 0.002 0.000 0.285 80 L C -0.127 176.709 176.870 -0.056 0.000 1.074 80 L CA 0.033 54.845 54.840 -0.048 0.000 0.817 80 L CB 0.815 42.877 42.059 0.005 0.000 1.168 80 L HN 0.672 nan 8.230 nan 0.000 0.434 81 I N 0.193 120.642 120.570 -0.202 0.000 2.934 81 I HA 1.072 5.243 4.170 0.002 0.000 0.306 81 I C -0.031 175.821 176.117 -0.442 0.000 1.110 81 I CA -0.573 60.359 61.300 -0.613 0.000 1.019 81 I CB 2.462 39.749 38.000 -1.187 0.000 1.227 81 I HN 0.605 nan 8.210 nan 0.000 0.434 82 G N 1.973 110.471 108.800 -0.502 0.000 2.369 82 G HA2 0.097 4.058 3.960 0.002 0.000 0.307 82 G HA3 0.097 4.058 3.960 0.002 0.000 0.307 82 G C -1.579 173.413 174.900 0.154 0.000 1.327 82 G CA -0.871 44.175 45.100 -0.091 0.000 0.963 82 G HN 0.731 nan 8.290 nan 0.000 0.590 83 E N 0.319 120.617 120.200 0.163 0.000 2.390 83 E HA 0.171 4.522 4.350 0.002 0.000 0.261 83 E C 0.783 177.486 176.600 0.172 0.000 1.076 83 E CA -0.223 56.290 56.400 0.188 0.000 0.905 83 E CB 0.842 30.630 29.700 0.146 0.000 0.984 83 E HN 0.607 nan 8.360 nan 0.000 0.427 84 Q N -0.089 119.805 119.800 0.156 0.000 2.283 84 Q HA 0.093 4.434 4.340 0.002 0.000 0.301 84 Q C 0.654 176.714 176.000 0.100 0.000 1.063 84 Q CA 1.162 57.038 55.803 0.121 0.000 0.952 84 Q CB 0.093 28.886 28.738 0.091 0.000 1.166 84 Q HN 0.792 nan 8.270 nan 0.000 0.381 85 G N 1.888 110.742 108.800 0.090 0.000 2.176 85 G HA2 -0.299 3.662 3.960 0.002 0.000 0.253 85 G HA3 -0.299 3.662 3.960 0.002 0.000 0.253 85 G C 0.487 175.431 174.900 0.074 0.000 0.979 85 G CA 0.465 45.610 45.100 0.075 0.000 0.641 85 G HN 0.929 nan 8.290 nan 0.000 0.530 86 V N -2.457 117.507 119.914 0.083 0.000 2.719 86 V HA 0.532 4.654 4.120 0.002 0.000 0.252 86 V C 1.925 178.044 176.094 0.042 0.000 1.065 86 V CA 1.915 64.257 62.300 0.071 0.000 1.086 86 V CB -0.097 31.779 31.823 0.089 0.000 0.700 86 V HN 2.238 nan 8.190 nan 0.000 0.467 87 G N -0.110 108.720 108.800 0.050 0.000 2.148 87 G HA2 -0.158 3.803 3.960 0.002 0.000 0.120 87 G HA3 -0.158 3.803 3.960 0.002 0.000 0.120 87 G C 0.506 175.437 174.900 0.051 0.000 1.034 87 G CA 0.194 45.320 45.100 0.043 0.000 0.710 87 G HN 0.429 nan 8.290 nan 0.000 0.495 88 K N 0.507 120.946 120.400 0.064 0.000 2.032 88 K HA -0.056 4.265 4.320 0.002 0.000 0.209 88 K C 2.531 179.190 176.600 0.099 0.000 1.048 88 K CA 1.771 58.102 56.287 0.073 0.000 0.927 88 K CB -0.204 32.350 32.500 0.089 0.000 0.712 88 K HN 0.290 nan 8.250 nan 0.000 0.441 89 S N 0.407 116.170 115.700 0.105 0.000 2.383 89 S HA -0.082 4.389 4.470 0.002 0.000 0.227 89 S C 1.978 176.650 174.600 0.119 0.000 1.026 89 S CA 1.454 59.728 58.200 0.124 0.000 0.981 89 S CB -0.198 63.069 63.200 0.112 0.000 0.818 89 S HN 0.344 nan 8.310 nan 0.000 0.472 90 T N 2.820 117.429 114.554 0.092 0.000 2.821 90 T HA 0.087 4.439 4.350 0.002 0.000 0.267 90 T C 1.738 176.493 174.700 0.092 0.000 1.046 90 T CA 0.790 62.937 62.100 0.077 0.000 1.139 90 T CB -0.340 68.562 68.868 0.057 0.000 0.871 90 T HN 0.240 nan 8.240 nan 0.000 0.454 91 L N 0.805 122.093 121.223 0.108 0.000 2.046 91 L HA -0.065 4.276 4.340 0.002 0.000 0.208 91 L C 3.061 180.076 176.870 0.242 0.000 1.077 91 L CA 1.211 56.151 54.840 0.167 0.000 0.747 91 L CB -0.656 41.480 42.059 0.130 0.000 0.896 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 A N -0.106 122.836 122.820 0.203 0.000 1.933 92 A HA -0.218 4.103 4.320 0.002 0.000 0.218 92 A C 2.091 179.749 177.584 0.124 0.000 1.175 92 A CA 1.792 53.958 52.037 0.215 0.000 0.628 92 A CB -0.615 18.540 19.000 0.259 0.000 0.814 92 A HN 0.466 nan 8.150 nan 0.000 0.444 93 N N -0.114 118.632 118.700 0.076 0.000 2.188 93 N HA -0.096 4.645 4.740 0.002 0.000 0.184 93 N C 1.745 177.211 175.510 -0.074 0.000 1.018 93 N CA 1.572 54.597 53.050 -0.042 0.000 0.858 93 N CB -0.272 38.226 38.487 0.018 0.000 0.989 93 N HN 0.558 nan 8.380 nan 0.000 0.426 94 I N 0.407 120.986 120.570 0.014 0.000 2.179 94 I HA -0.276 3.896 4.170 0.002 0.000 0.242 94 I C 2.232 178.320 176.117 -0.049 0.000 1.088 94 I CA 0.966 62.271 61.300 0.009 0.000 1.357 94 I CB -0.372 37.679 38.000 0.086 0.000 1.051 94 I HN 0.011 nan 8.210 nan 0.000 0.409 95 F N 1.965 121.786 119.950 -0.214 0.000 2.120 95 F HA -0.284 4.245 4.527 0.002 0.000 0.300 95 F C 2.381 177.945 175.800 -0.394 0.000 1.095 95 F CA 1.616 59.351 58.000 -0.442 0.000 1.249 95 F CB -0.219 38.371 39.000 -0.684 0.000 0.995 95 F HN 0.011 nan 8.300 nan 0.000 0.480 96 A N -0.605 121.971 122.820 -0.408 0.000 2.119 96 A HA 0.300 4.622 4.320 0.002 0.000 0.217 96 A C 2.056 179.383 177.584 -0.429 0.000 1.153 96 A CA 1.230 52.883 52.037 -0.641 0.000 0.692 96 A CB -1.182 17.075 19.000 -1.238 0.000 0.799 96 A HN 1.047 nan 8.150 nan 0.000 0.458 97 G N -2.230 106.383 108.800 -0.311 0.000 2.238 97 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 97 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 97 G C 0.446 175.259 174.900 -0.144 0.000 0.996 97 G CA 0.049 45.024 45.100 -0.209 0.000 0.632 97 G HN 0.703 nan 8.290 nan 0.000 0.503 112 D N 1.005 121.295 120.400 -0.185 0.000 2.178 112 D HA -0.013 4.628 4.640 0.002 0.000 0.202 112 D C 0.292 176.501 176.300 -0.153 0.000 0.974 112 D CA 1.388 55.321 54.000 -0.112 0.000 0.841 112 D CB 0.351 41.111 40.800 -0.066 0.000 0.953 112 D HN -0.001 nan 8.370 nan 0.000 0.478 113 T N -0.549 113.830 114.554 -0.290 0.000 2.952 113 T HA 0.437 4.788 4.350 0.002 0.000 0.305 113 T C -1.125 173.321 174.700 -0.424 0.000 1.064 113 T CA -0.616 61.349 62.100 -0.226 0.000 1.008 113 T CB 1.705 70.508 68.868 -0.109 0.000 1.078 113 T HN -0.211 nan 8.240 nan 0.000 0.459 114 Y N 0.921 121.283 120.300 0.103 0.000 2.499 114 Y HA 0.567 5.118 4.550 0.002 0.000 0.347 114 Y C 0.248 176.303 175.900 0.257 0.000 0.987 114 Y CA -1.167 57.044 58.100 0.186 0.000 1.044 114 Y CB 1.889 40.529 38.460 0.301 0.000 1.245 114 Y HN 0.556 nan 8.280 nan 0.000 0.461 115 E N 2.586 123.010 120.200 0.374 0.000 2.244 115 E HA 0.525 4.876 4.350 0.002 0.000 0.260 115 E C -1.120 175.575 176.600 0.160 0.000 0.884 115 E CA -0.947 55.617 56.400 0.274 0.000 0.777 115 E CB 2.616 32.420 29.700 0.174 0.000 1.197 115 E HN 0.438 nan 8.360 nan 0.000 0.416 116 R N 2.019 122.600 120.500 0.135 0.000 2.604 116 R HA 0.396 4.737 4.340 0.002 0.000 0.281 116 R C -1.303 174.978 176.300 -0.033 0.000 1.020 116 R CA -0.423 55.608 56.100 -0.115 0.000 0.899 116 R CB 1.862 31.783 30.300 -0.631 0.000 1.205 116 R HN 0.403 nan 8.270 nan 0.000 0.450 117 T N 5.733 120.247 114.554 -0.068 0.000 2.767 117 T HA 0.419 4.770 4.350 0.002 0.000 0.288 117 T C -0.630 174.011 174.700 -0.098 0.000 0.963 117 T CA -0.600 61.466 62.100 -0.057 0.000 1.019 117 T CB 0.671 69.505 68.868 -0.056 0.000 0.923 117 T HN 0.393 nan 8.240 nan 0.000 0.468 118 L N 0.779 121.949 121.223 -0.088 0.000 2.333 118 L HA 0.756 5.097 4.340 0.002 0.000 0.263 118 L C -0.414 176.405 176.870 -0.084 0.000 1.014 118 L CA -1.495 53.290 54.840 -0.093 0.000 0.820 118 L CB 1.182 43.188 42.059 -0.089 0.000 1.352 118 L HN 0.579 nan 8.230 nan 0.000 0.421 119 M N 2.430 121.986 119.600 -0.074 0.000 2.188 119 M HA 0.704 5.186 4.480 0.002 0.000 0.357 119 M C -0.854 175.403 176.300 -0.072 0.000 1.204 119 M CA -0.670 54.584 55.300 -0.076 0.000 1.095 119 M CB 1.277 33.841 32.600 -0.059 0.000 1.604 119 M HN 0.730 nan 8.290 nan 0.000 0.464 120 V N 3.625 123.479 119.914 -0.100 0.000 2.638 120 V HA 0.461 4.582 4.120 0.002 0.000 0.306 120 V C -0.866 175.145 176.094 -0.140 0.000 1.052 120 V CA -0.587 61.660 62.300 -0.089 0.000 0.885 120 V CB 1.837 33.608 31.823 -0.085 0.000 0.999 120 V HN 0.976 nan 8.190 nan 0.000 0.424 121 D N 4.157 124.485 120.400 -0.121 0.000 2.701 121 D HA -0.160 4.481 4.640 0.002 0.000 0.235 121 D C 1.265 177.055 176.300 -0.850 0.000 1.155 121 D CA 2.102 55.917 54.000 -0.307 0.000 0.649 121 D CB -1.334 39.371 40.800 -0.159 0.000 1.050 121 D HN 2.103 nan 8.370 nan 0.000 0.425 122 G N -0.456 107.948 108.800 -0.660 0.000 2.155 122 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 122 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 122 G C -0.008 174.707 174.900 -0.308 0.000 0.983 122 G CA 0.642 45.401 45.100 -0.568 0.000 0.676 122 G HN 0.526 nan 8.290 nan 0.000 0.528 123 E N 0.148 120.205 120.200 -0.237 0.000 2.256 123 E HA 0.486 4.837 4.350 0.002 0.000 0.268 123 E C -0.384 176.150 176.600 -0.111 0.000 0.877 123 E CA -0.605 55.706 56.400 -0.149 0.000 0.757 123 E CB 1.606 31.228 29.700 -0.129 0.000 1.183 123 E HN 0.125 nan 8.360 nan 0.000 0.418 124 S N 1.379 117.024 115.700 -0.092 0.000 2.560 124 S HA 0.377 4.849 4.470 0.002 0.000 0.284 124 S C -0.392 174.173 174.600 -0.058 0.000 1.327 124 S CA -0.264 57.886 58.200 -0.083 0.000 1.055 124 S CB 0.710 63.855 63.200 -0.090 0.000 0.868 124 S HN 0.540 nan 8.310 nan 0.000 0.506 125 A N 2.860 125.639 122.820 -0.069 0.000 2.402 125 A HA 0.586 4.908 4.320 0.002 0.000 0.291 125 A C -0.320 177.263 177.584 -0.002 0.000 1.051 125 A CA -0.733 51.276 52.037 -0.047 0.000 0.716 125 A CB 1.083 19.854 19.000 -0.382 0.000 1.223 125 A HN 0.589 nan 8.150 nan 0.000 0.425 126 T N 3.635 118.266 114.554 0.129 0.000 2.738 126 T HA 0.439 4.791 4.350 0.002 0.000 0.298 126 T C 0.009 174.885 174.700 0.293 0.000 0.962 126 T CA 0.265 62.447 62.100 0.137 0.000 0.972 126 T CB -0.268 68.624 68.868 0.040 0.000 0.928 126 T HN 0.451 nan 8.240 nan 0.000 0.474 127 I N 4.254 124.974 120.570 0.250 0.000 2.331 127 I HA 0.369 4.541 4.170 0.002 0.000 0.292 127 I C 0.051 176.334 176.117 0.277 0.000 0.998 127 I CA -0.662 60.801 61.300 0.271 0.000 1.267 127 I CB 1.141 39.290 38.000 0.248 0.000 1.386 127 I HN 0.473 nan 8.210 nan 0.000 0.476 128 I N 7.428 128.114 120.570 0.194 0.000 2.306 128 I HA 0.185 4.357 4.170 0.002 0.000 0.288 128 I C -0.489 175.639 176.117 0.017 0.000 1.036 128 I CA -0.517 60.860 61.300 0.127 0.000 1.221 128 I CB 1.097 39.155 38.000 0.097 0.000 1.385 128 I HN 0.363 nan 8.210 nan 0.000 0.472 129 L N 8.598 129.798 121.223 -0.038 0.000 2.257 129 L HA 0.474 4.815 4.340 0.002 0.000 0.290 129 L C -0.705 176.126 176.870 -0.065 0.000 1.044 129 L CA -0.052 54.682 54.840 -0.176 0.000 0.810 129 L CB 0.709 42.423 42.059 -0.575 0.000 1.193 129 L HN 0.421 nan 8.230 nan 0.000 0.425 130 L N 4.828 126.012 121.223 -0.064 0.000 2.272 130 L HA 0.416 4.758 4.340 0.002 0.000 0.289 130 L C -0.517 176.359 176.870 0.010 0.000 1.032 130 L CA -0.393 54.431 54.840 -0.026 0.000 0.810 130 L CB 1.278 43.321 42.059 -0.028 0.000 1.205 130 L HN 0.559 nan 8.230 nan 0.000 0.422 131 D N 5.202 125.624 120.400 0.036 0.000 2.502 131 D HA 0.306 4.947 4.640 0.002 0.000 0.301 131 D C 0.294 176.651 176.300 0.094 0.000 1.202 131 D CA -0.321 53.727 54.000 0.081 0.000 0.878 131 D CB 0.590 41.448 40.800 0.097 0.000 1.062 131 D HN 0.511 nan 8.370 nan 0.000 0.499 132 M N -0.525 119.154 119.600 0.131 0.000 2.540 132 M HA 0.263 4.744 4.480 0.002 0.000 0.404 132 M C -0.442 175.960 176.300 0.170 0.000 1.133 132 M CA -0.795 54.575 55.300 0.117 0.000 0.900 132 M CB 0.236 32.880 32.600 0.073 0.000 1.540 132 M HN 0.120 nan 8.290 nan 0.000 0.539 133 W N 4.032 125.360 121.300 0.045 0.000 2.308 133 W HA 0.323 4.984 4.660 0.002 0.000 0.324 133 W C -1.297 175.255 176.519 0.056 0.000 1.387 133 W CA 0.929 58.310 57.345 0.060 0.000 1.250 133 W CB 0.641 30.141 29.460 0.067 0.000 1.257 133 W HN 0.371 nan 8.180 nan 0.000 0.554 134 E N 4.290 124.155 120.200 -0.559 0.000 2.212 134 E HA 0.189 4.541 4.350 0.002 0.000 0.268 134 E C -0.398 175.786 176.600 -0.693 0.000 0.902 134 E CA -0.721 55.421 56.400 -0.430 0.000 0.779 134 E CB 1.857 31.420 29.700 -0.229 0.000 1.172 134 E HN 0.521 nan 8.360 nan 0.000 0.409 144 D N 1.651 122.041 120.400 -0.016 0.000 2.144 144 D HA -0.107 4.534 4.640 0.002 0.000 0.200 144 D C 0.821 177.180 176.300 0.099 0.000 0.978 144 D CA 0.778 54.814 54.000 0.060 0.000 0.833 144 D CB -0.006 40.788 40.800 -0.011 0.000 0.961 144 D HN 0.359 nan 8.370 nan 0.000 0.470 148 Q N -0.120 119.704 119.800 0.040 0.000 2.396 148 Q HA 0.266 4.607 4.340 0.002 0.000 0.220 148 Q C 1.894 177.902 176.000 0.012 0.000 0.900 148 Q CA 1.568 57.383 55.803 0.019 0.000 0.925 148 Q CB 0.121 28.864 28.738 0.009 0.000 1.065 148 Q HN 0.522 nan 8.270 nan 0.000 0.535 149 V N -1.519 118.355 119.914 -0.066 0.000 2.548 149 V HA 0.154 4.275 4.120 0.002 0.000 0.249 149 V C 1.127 177.205 176.094 -0.027 0.000 1.055 149 V CA 1.114 63.359 62.300 -0.092 0.000 1.065 149 V CB -1.148 30.563 31.823 -0.186 0.000 0.681 149 V HN 0.086 nan 8.190 nan 0.000 0.462 150 G N -0.072 108.733 108.800 0.009 0.000 2.420 150 G HA2 0.344 4.306 3.960 0.002 0.000 0.284 150 G HA3 0.344 4.306 3.960 0.002 0.000 0.284 150 G C 0.034 174.931 174.900 -0.005 0.000 1.177 150 G CA 0.037 45.029 45.100 -0.179 0.000 0.841 150 G HN 0.237 nan 8.290 nan 0.000 0.527 151 D N 0.235 120.613 120.400 -0.037 0.000 2.317 151 D HA 0.211 4.852 4.640 0.002 0.000 0.211 151 D C 1.136 177.474 176.300 0.063 0.000 0.966 151 D CA 1.434 55.453 54.000 0.033 0.000 0.876 151 D CB 0.511 41.332 40.800 0.035 0.000 0.927 151 D HN 0.569 nan 8.370 nan 0.000 0.519 152 A N -0.373 122.422 122.820 -0.042 0.000 2.599 152 A HA 0.536 4.857 4.320 0.002 0.000 0.294 152 A C -1.983 175.456 177.584 -0.243 0.000 1.055 152 A CA -0.710 51.336 52.037 0.015 0.000 0.683 152 A CB 0.844 19.868 19.000 0.040 0.000 1.278 152 A HN -0.029 nan 8.150 nan 0.000 0.412 153 Y N 0.149 120.428 120.300 -0.035 0.000 2.425 153 Y HA 0.624 5.175 4.550 0.002 0.000 0.344 153 Y C -0.246 175.602 175.900 -0.086 0.000 0.969 153 Y CA -0.663 57.394 58.100 -0.073 0.000 1.052 153 Y CB 2.187 40.586 38.460 -0.102 0.000 1.215 153 Y HN 0.560 nan 8.280 nan 0.000 0.451 154 L N 5.485 126.697 121.223 -0.019 0.000 2.277 154 L HA 0.520 4.861 4.340 0.002 0.000 0.284 154 L C -0.779 176.061 176.870 -0.051 0.000 1.028 154 L CA -0.354 54.450 54.840 -0.060 0.000 0.835 154 L CB 0.685 42.662 42.059 -0.137 0.000 1.215 154 L HN 0.529 nan 8.230 nan 0.000 0.425 155 I N 4.263 124.818 120.570 -0.024 0.000 2.297 155 I HA 0.278 4.449 4.170 0.002 0.000 0.291 155 I C -0.209 175.928 176.117 0.034 0.000 1.033 155 I CA -0.600 60.678 61.300 -0.038 0.000 1.253 155 I CB 1.392 39.362 38.000 -0.049 0.000 1.396 155 I HN 0.232 nan 8.210 nan 0.000 0.476 156 V N 7.394 127.315 119.914 0.011 0.000 2.435 156 V HA 0.405 4.526 4.120 0.002 0.000 0.290 156 V C -0.443 175.735 176.094 0.139 0.000 1.030 156 V CA -0.644 61.670 62.300 0.023 0.000 0.881 156 V CB 1.122 32.928 31.823 -0.028 0.000 0.983 156 V HN 0.612 nan 8.190 nan 0.000 0.445 157 Y N 1.722 122.082 120.300 0.099 0.000 2.630 157 Y HA 0.816 5.368 4.550 0.002 0.000 0.337 157 Y C 0.042 176.014 175.900 0.120 0.000 1.051 157 Y CA -1.265 56.918 58.100 0.137 0.000 1.121 157 Y CB 1.763 40.372 38.460 0.247 0.000 1.299 157 Y HN 0.466 nan 8.280 nan 0.000 0.498 158 S N 1.411 117.240 115.700 0.215 0.000 2.480 158 S HA 0.294 4.765 4.470 0.002 0.000 0.286 158 S C 0.799 175.534 174.600 0.225 0.000 1.180 158 S CA -0.673 57.586 58.200 0.098 0.000 1.075 158 S CB -0.003 63.260 63.200 0.105 0.000 0.996 158 S HN 0.830 nan 8.310 nan 0.000 0.487 159 I N 3.213 123.832 120.570 0.082 0.000 3.010 159 I HA 0.032 4.204 4.170 0.002 0.000 0.271 159 I C 1.652 177.832 176.117 0.104 0.000 1.293 159 I CA 1.419 62.807 61.300 0.148 0.000 1.452 159 I CB -0.749 37.290 38.000 0.064 0.000 1.082 159 I HN 0.689 nan 8.210 nan 0.000 0.484 160 T N -3.351 111.259 114.554 0.092 0.000 3.086 160 T HA 0.156 4.508 4.350 0.002 0.000 0.250 160 T C 0.241 174.991 174.700 0.083 0.000 1.074 160 T CA -0.128 62.013 62.100 0.068 0.000 0.988 160 T CB -0.268 68.630 68.868 0.050 0.000 0.988 160 T HN 0.380 nan 8.240 nan 0.000 0.530 161 D N 0.587 121.063 120.400 0.127 0.000 2.402 161 D HA 0.324 4.965 4.640 0.002 0.000 0.252 161 D C 0.824 177.223 176.300 0.165 0.000 1.294 161 D CA -0.715 53.362 54.000 0.129 0.000 0.948 161 D CB 1.612 42.490 40.800 0.131 0.000 1.202 161 D HN 0.035 nan 8.370 nan 0.000 0.561 162 R N 2.903 123.475 120.500 0.120 0.000 2.096 162 R HA -0.078 4.263 4.340 0.002 0.000 0.235 162 R C 1.718 178.117 176.300 0.165 0.000 1.127 162 R CA 1.775 57.958 56.100 0.138 0.000 0.968 162 R CB 0.053 30.405 30.300 0.088 0.000 0.861 162 R HN 0.420 nan 8.270 nan 0.000 0.440 163 A N 0.472 123.364 122.820 0.120 0.000 1.908 163 A HA -0.222 4.099 4.320 0.002 0.000 0.218 163 A C 2.175 179.824 177.584 0.109 0.000 1.181 163 A CA 2.097 54.192 52.037 0.096 0.000 0.627 163 A CB -0.801 18.244 19.000 0.076 0.000 0.818 163 A HN 0.621 nan 8.150 nan 0.000 0.445 164 S N -1.380 114.412 115.700 0.153 0.000 2.402 164 S HA -0.152 4.319 4.470 0.002 0.000 0.229 164 S C 1.866 176.587 174.600 0.203 0.000 1.021 164 S CA 1.253 59.563 58.200 0.183 0.000 0.974 164 S CB -0.797 62.539 63.200 0.228 0.000 0.800 164 S HN 0.564 nan 8.310 nan 0.000 0.484 165 F N 2.508 122.458 119.950 0.000 0.000 2.134 165 F HA -0.058 4.470 4.527 0.002 0.000 0.299 165 F C 2.407 178.108 175.800 -0.164 0.000 1.097 165 F CA 1.825 59.649 58.000 -0.293 0.000 1.264 165 F CB -0.144 38.598 39.000 -0.429 0.000 1.001 165 F HN 0.238 nan 8.300 nan 0.000 0.479 166 E N -0.170 119.956 120.200 -0.123 0.000 2.107 166 E HA -0.186 4.165 4.350 0.002 0.000 0.191 166 E C 2.066 178.573 176.600 -0.155 0.000 0.982 166 E CA 0.594 56.890 56.400 -0.174 0.000 0.809 166 E CB -0.128 29.550 29.700 -0.036 0.000 0.756 166 E HN 0.184 nan 8.360 nan 0.000 0.459 167 K N 0.952 121.309 120.400 -0.073 0.000 2.057 167 K HA -0.025 4.296 4.320 0.002 0.000 0.206 167 K C 2.064 178.606 176.600 -0.097 0.000 1.050 167 K CA 1.024 57.282 56.287 -0.047 0.000 0.935 167 K CB -0.257 32.261 32.500 0.029 0.000 0.715 167 K HN 0.072 nan 8.250 nan 0.000 0.439 168 A N 0.753 123.514 122.820 -0.099 0.000 1.908 168 A HA -0.162 4.159 4.320 0.002 0.000 0.218 168 A C 2.352 179.774 177.584 -0.270 0.000 1.181 168 A CA 2.321 54.287 52.037 -0.118 0.000 0.627 168 A CB -0.673 18.344 19.000 0.029 0.000 0.818 168 A HN 0.323 nan 8.150 nan 0.000 0.445 169 S N -0.767 114.691 115.700 -0.402 0.000 2.370 169 S HA -0.195 4.276 4.470 0.002 0.000 0.226 169 S C 1.943 176.216 174.600 -0.545 0.000 1.033 169 S CA 1.453 59.278 58.200 -0.624 0.000 1.011 169 S CB -0.297 62.624 63.200 -0.464 0.000 0.852 169 S HN 0.742 nan 8.310 nan 0.000 0.457 170 E N 0.971 120.981 120.200 -0.316 0.000 2.051 170 E HA -0.121 4.230 4.350 0.002 0.000 0.192 170 E C 1.969 178.441 176.600 -0.213 0.000 0.991 170 E CA 0.893 57.161 56.400 -0.220 0.000 0.799 170 E CB -0.157 29.467 29.700 -0.127 0.000 0.748 170 E HN 0.428 nan 8.360 nan 0.000 0.449 171 L N 0.623 121.723 121.223 -0.204 0.000 2.083 171 L HA -0.183 4.159 4.340 0.002 0.000 0.209 171 L C 2.920 179.634 176.870 -0.260 0.000 1.083 171 L CA 0.855 55.573 54.840 -0.203 0.000 0.752 171 L CB -0.554 41.362 42.059 -0.238 0.000 0.899 171 L HN 0.138 nan 8.230 nan 0.000 0.433 172 R N 1.047 121.354 120.500 -0.321 0.000 2.096 172 R HA -0.196 4.145 4.340 0.002 0.000 0.240 172 R C 2.147 178.268 176.300 -0.298 0.000 1.139 172 R CA 1.980 57.877 56.100 -0.339 0.000 0.952 172 R CB -0.591 29.407 30.300 -0.503 0.000 0.854 172 R HN 0.348 nan 8.270 nan 0.000 0.436 173 I N 0.901 121.283 120.570 -0.315 0.000 2.202 173 I HA -0.280 3.891 4.170 0.002 0.000 0.242 173 I C 2.652 178.678 176.117 -0.152 0.000 1.091 173 I CA 1.272 62.444 61.300 -0.213 0.000 1.368 173 I CB -0.293 37.590 38.000 -0.194 0.000 1.058 173 I HN 0.229 nan 8.210 nan 0.000 0.410 174 Q N 0.136 119.850 119.800 -0.143 0.000 2.077 174 Q HA -0.270 4.072 4.340 0.002 0.000 0.206 174 Q C 2.309 178.236 176.000 -0.121 0.000 0.989 174 Q CA 1.708 57.453 55.803 -0.097 0.000 0.853 174 Q CB -0.374 28.329 28.738 -0.059 0.000 0.907 174 Q HN 0.388 nan 8.270 nan 0.000 0.418 175 L N 0.868 121.976 121.223 -0.193 0.000 2.046 175 L HA -0.187 4.154 4.340 0.002 0.000 0.208 175 L C 2.385 179.140 176.870 -0.192 0.000 1.077 175 L CA 1.826 56.506 54.840 -0.266 0.000 0.747 175 L CB -0.410 41.398 42.059 -0.419 0.000 0.896 175 L HN 0.038 nan 8.230 nan 0.000 0.432 176 R N -0.876 119.532 120.500 -0.153 0.000 2.083 176 R HA -0.141 4.201 4.340 0.002 0.000 0.237 176 R C 2.438 178.693 176.300 -0.074 0.000 1.137 176 R CA 1.448 57.488 56.100 -0.100 0.000 0.951 176 R CB -0.172 30.076 30.300 -0.085 0.000 0.851 176 R HN 0.306 nan 8.270 nan 0.000 0.434 177 R N -0.225 120.232 120.500 -0.073 0.000 2.096 177 R HA -0.081 4.260 4.340 0.002 0.000 0.235 177 R C 2.171 178.447 176.300 -0.040 0.000 1.127 177 R CA 1.355 57.426 56.100 -0.048 0.000 0.968 177 R CB -0.405 29.869 30.300 -0.043 0.000 0.861 177 R HN 0.309 nan 8.270 nan 0.000 0.440 178 A N 1.088 123.876 122.820 -0.054 0.000 2.066 178 A HA -0.058 4.264 4.320 0.002 0.000 0.218 178 A C 1.108 178.670 177.584 -0.037 0.000 1.157 178 A CA 0.892 52.905 52.037 -0.041 0.000 0.670 178 A CB 0.126 19.095 19.000 -0.052 0.000 0.804 178 A HN 0.064 nan 8.150 nan 0.000 0.453 179 R N -0.104 120.366 120.500 -0.050 0.000 3.026 179 R HA 0.242 4.584 4.340 0.002 0.000 0.317 179 R C 0.237 176.525 176.300 -0.021 0.000 1.278 179 R CA -0.129 55.952 56.100 -0.031 0.000 1.407 179 R CB -0.209 30.068 30.300 -0.039 0.000 1.368 179 R HN 0.625 nan 8.270 nan 0.000 0.612 180 Q N 0.068 119.858 119.800 -0.016 0.000 2.181 180 Q HA -0.112 4.229 4.340 0.002 0.000 0.205 180 Q C 1.064 177.061 176.000 -0.005 0.000 0.980 180 Q CA 2.263 58.059 55.803 -0.012 0.000 0.862 180 Q CB 0.182 28.914 28.738 -0.009 0.000 0.905 180 Q HN 0.405 nan 8.270 nan 0.000 0.429 181 T N -2.111 112.442 114.554 -0.000 0.000 3.129 181 T HA 0.102 4.453 4.350 0.002 0.000 0.251 181 T C 0.106 174.810 174.700 0.007 0.000 1.117 181 T CA 0.091 62.193 62.100 0.004 0.000 1.034 181 T CB 0.082 68.954 68.868 0.006 0.000 0.968 181 T HN 0.132 nan 8.240 nan 0.000 0.526 182 E N 0.933 121.137 120.200 0.006 0.000 2.312 182 E HA 0.452 4.803 4.350 0.002 0.000 0.267 182 E C -1.564 175.043 176.600 0.011 0.000 0.894 182 E CA -0.979 55.428 56.400 0.012 0.000 0.773 182 E CB 1.414 31.125 29.700 0.018 0.000 1.241 182 E HN -0.010 nan 8.360 nan 0.000 0.432 183 D N 2.393 122.804 120.400 0.019 0.000 2.485 183 D HA 0.160 4.801 4.640 0.002 0.000 0.221 183 D C -0.810 175.511 176.300 0.034 0.000 1.112 183 D CA -0.434 53.580 54.000 0.022 0.000 0.911 183 D CB 0.225 41.040 40.800 0.025 0.000 1.019 183 D HN 0.230 nan 8.370 nan 0.000 0.516 184 I N 4.705 125.295 120.570 0.033 0.000 2.352 184 I HA 0.230 4.402 4.170 0.002 0.000 0.290 184 I C -1.870 174.293 176.117 0.076 0.000 1.036 184 I CA -2.575 58.763 61.300 0.064 0.000 1.336 184 I CB 0.614 38.649 38.000 0.060 0.000 1.407 184 I HN 0.216 nan 8.210 nan 0.000 0.497 185 P HA 0.200 nan 4.420 nan 0.000 0.261 185 P C -0.553 176.810 177.300 0.105 0.000 1.183 185 P CA 0.483 63.636 63.100 0.087 0.000 0.761 185 P CB 0.401 32.154 31.700 0.089 0.000 0.785 186 I N 4.038 124.655 120.570 0.079 0.000 2.619 186 I HA 0.406 4.578 4.170 0.002 0.000 0.292 186 I C -0.208 175.945 176.117 0.061 0.000 1.100 186 I CA -0.707 60.639 61.300 0.078 0.000 1.043 186 I CB 2.082 40.114 38.000 0.053 0.000 1.239 186 I HN 0.110 nan 8.210 nan 0.000 0.420 187 I N 6.067 126.661 120.570 0.040 0.000 2.406 187 I HA 0.301 4.472 4.170 0.002 0.000 0.290 187 I C -0.735 175.420 176.117 0.064 0.000 0.999 187 I CA -0.822 60.498 61.300 0.034 0.000 1.124 187 I CB 2.016 39.990 38.000 -0.044 0.000 1.289 187 I HN 0.314 nan 8.210 nan 0.000 0.441 188 L N 8.618 129.940 121.223 0.166 0.000 2.313 188 L HA 0.377 4.718 4.340 0.002 0.000 0.282 188 L C -0.558 176.453 176.870 0.234 0.000 1.092 188 L CA 0.073 55.082 54.840 0.282 0.000 0.831 188 L CB 0.986 43.325 42.059 0.467 0.000 1.159 188 L HN 0.318 nan 8.230 nan 0.000 0.442 189 V N 5.107 125.089 119.914 0.113 0.000 2.334 189 V HA 0.487 4.609 4.120 0.002 0.000 0.281 189 V C 0.754 176.623 176.094 -0.375 0.000 1.016 189 V CA -0.469 61.748 62.300 -0.138 0.000 0.832 189 V CB 1.139 32.859 31.823 -0.171 0.000 0.999 189 V HN 0.889 nan 8.190 nan 0.000 0.439 190 G N 3.304 111.802 108.800 -0.505 0.000 2.663 190 G HA2 0.269 4.230 3.960 0.002 0.000 0.320 190 G HA3 0.269 4.230 3.960 0.002 0.000 0.320 190 G C -0.131 174.497 174.900 -0.454 0.000 0.937 190 G CA -0.259 44.336 45.100 -0.842 0.000 1.332 190 G HN 0.616 nan 8.290 nan 0.000 0.461 191 N N 1.276 119.735 118.700 -0.402 0.000 2.463 191 N HA 0.275 5.017 4.740 0.002 0.000 0.270 191 N C 0.704 176.144 175.510 -0.117 0.000 1.205 191 N CA -0.371 52.561 53.050 -0.196 0.000 0.974 191 N CB 0.457 38.863 38.487 -0.135 0.000 1.197 191 N HN 0.502 nan 8.380 nan 0.000 0.504 192 K N -0.948 119.417 120.400 -0.059 0.000 3.338 192 K HA -0.152 4.170 4.320 0.002 0.000 0.292 192 K C 0.454 177.043 176.600 -0.017 0.000 1.268 192 K CA 0.758 57.031 56.287 -0.023 0.000 0.853 192 K CB -2.312 30.183 32.500 -0.007 0.000 1.342 192 K HN 0.647 nan 8.250 nan 0.000 0.501 193 S N 0.354 116.041 115.700 -0.021 0.000 2.500 193 S HA -0.176 4.295 4.470 0.002 0.000 0.239 193 S C 1.470 176.062 174.600 -0.012 0.000 0.989 193 S CA 1.322 59.517 58.200 -0.009 0.000 0.951 193 S CB -0.187 63.016 63.200 0.005 0.000 0.759 193 S HN 0.486 nan 8.310 nan 0.000 0.523 194 D N 1.892 122.285 120.400 -0.012 0.000 2.224 194 D HA -0.091 4.550 4.640 0.002 0.000 0.205 194 D C 0.960 177.253 176.300 -0.013 0.000 0.965 194 D CA 0.424 54.413 54.000 -0.019 0.000 0.852 194 D CB -0.425 40.368 40.800 -0.012 0.000 0.947 194 D HN 0.457 nan 8.370 nan 0.000 0.494 195 L N 2.738 123.958 121.223 -0.005 0.000 2.437 195 L HA 0.069 4.410 4.340 0.002 0.000 0.243 195 L C 1.888 178.758 176.870 0.001 0.000 1.346 195 L CA -0.596 54.245 54.840 0.000 0.000 1.233 195 L CB 0.478 42.541 42.059 0.007 0.000 1.436 195 L HN -0.063 nan 8.230 nan 0.000 0.416 196 V N -1.206 118.705 119.914 -0.005 0.000 2.392 196 V HA -0.165 3.956 4.120 0.002 0.000 0.249 196 V C 1.699 177.793 176.094 -0.001 0.000 1.059 196 V CA 1.046 63.344 62.300 -0.004 0.000 1.051 196 V CB -0.610 31.207 31.823 -0.010 0.000 0.658 196 V HN 0.581 nan 8.190 nan 0.000 0.455 200 E N 1.371 121.576 120.200 0.009 0.000 2.332 200 E HA 0.143 4.495 4.350 0.002 0.000 0.202 200 E C -0.249 176.321 176.600 -0.049 0.000 0.877 200 E CA 0.261 56.658 56.400 -0.006 0.000 0.979 200 E CB 1.129 30.837 29.700 0.013 0.000 0.969 200 E HN 0.300 nan 8.360 nan 0.000 0.495 201 V N 3.121 122.989 119.914 -0.076 0.000 2.370 201 V HA 0.144 4.265 4.120 0.002 0.000 0.279 201 V C 0.339 176.357 176.094 -0.128 0.000 1.029 201 V CA -0.696 61.477 62.300 -0.213 0.000 0.870 201 V CB 1.183 32.739 31.823 -0.445 0.000 0.984 201 V HN 0.182 nan 8.190 nan 0.000 0.451 202 S N 4.121 119.739 115.700 -0.137 0.000 2.614 202 S HA 0.307 4.779 4.470 0.002 0.000 0.265 202 S C 1.129 175.706 174.600 -0.039 0.000 1.303 202 S CA -0.521 57.640 58.200 -0.065 0.000 1.000 202 S CB 1.540 64.703 63.200 -0.062 0.000 0.935 202 S HN 0.341 nan 8.310 nan 0.000 0.551 203 V N 1.887 121.819 119.914 0.031 0.000 2.343 203 V HA -0.143 3.978 4.120 0.002 0.000 0.247 203 V C 2.765 178.869 176.094 0.016 0.000 1.051 203 V CA 2.303 64.671 62.300 0.113 0.000 1.036 203 V CB -1.428 30.475 31.823 0.133 0.000 0.654 203 V HN 0.952 nan 8.190 nan 0.000 0.451 204 S N -0.652 115.029 115.700 -0.031 0.000 2.368 204 S HA -0.245 4.226 4.470 0.002 0.000 0.225 204 S C 2.016 176.530 174.600 -0.144 0.000 1.030 204 S CA 1.744 59.901 58.200 -0.071 0.000 0.999 204 S CB -0.253 62.916 63.200 -0.050 0.000 0.844 204 S HN 0.738 nan 8.310 nan 0.000 0.459 205 E N 0.729 120.834 120.200 -0.158 0.000 2.077 205 E HA -0.126 4.226 4.350 0.002 0.000 0.193 205 E C 2.214 178.666 176.600 -0.247 0.000 0.989 205 E CA 1.119 57.405 56.400 -0.189 0.000 0.800 205 E CB -0.465 29.101 29.700 -0.224 0.000 0.746 205 E HN 0.500 nan 8.360 nan 0.000 0.452 206 G N 0.872 109.449 108.800 -0.371 0.000 2.459 206 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 206 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 206 G C 1.600 175.825 174.900 -1.125 0.000 1.183 206 G CA 0.861 45.597 45.100 -0.606 0.000 0.776 206 G HN 0.174 nan 8.290 nan 0.000 0.552 207 R N 0.905 120.783 120.500 -1.037 0.000 2.083 207 R HA 0.069 4.411 4.340 0.002 0.000 0.237 207 R C 2.077 178.171 176.300 -0.343 0.000 1.137 207 R CA 0.637 56.373 56.100 -0.606 0.000 0.951 207 R CB -0.593 29.588 30.300 -0.198 0.000 0.851 207 R HN 0.406 nan 8.270 nan 0.000 0.434 211 V N 0.723 120.557 119.914 -0.134 0.000 2.295 211 V HA -0.221 3.900 4.120 0.002 0.000 0.246 211 V C 2.505 178.539 176.094 -0.099 0.000 1.049 211 V CA 2.451 64.700 62.300 -0.084 0.000 1.024 211 V CB -0.749 31.024 31.823 -0.084 0.000 0.648 211 V HN 0.377 nan 8.190 nan 0.000 0.447 212 V N -0.513 119.272 119.914 -0.216 0.000 2.332 212 V HA -0.245 3.876 4.120 0.002 0.000 0.248 212 V C 2.171 178.235 176.094 -0.050 0.000 1.055 212 V CA 2.047 64.225 62.300 -0.202 0.000 1.038 212 V CB -0.762 30.849 31.823 -0.353 0.000 0.651 212 V HN 0.480 nan 8.190 nan 0.000 0.450 213 F N -0.355 119.571 119.950 -0.039 0.000 2.661 213 F HA 0.176 4.704 4.527 0.002 0.000 0.298 213 F C 1.271 177.058 175.800 -0.021 0.000 1.137 213 F CA 0.227 58.203 58.000 -0.040 0.000 1.454 213 F CB -0.988 37.981 39.000 -0.051 0.000 1.103 213 F HN 0.279 nan 8.300 nan 0.000 0.577 214 D N 0.112 120.601 120.400 0.148 0.000 2.705 214 D HA -0.226 4.416 4.640 0.002 0.000 0.240 214 D C -0.352 176.013 176.300 0.108 0.000 1.137 214 D CA 0.593 54.650 54.000 0.095 0.000 0.677 214 D CB -1.109 39.732 40.800 0.068 0.000 1.049 214 D HN 0.370 nan 8.370 nan 0.000 0.427 215 C N -0.848 118.534 119.300 0.137 0.000 3.154 215 C HA 0.827 5.288 4.460 0.002 0.000 0.312 215 C C 0.088 175.165 174.990 0.145 0.000 1.349 215 C CA -1.344 57.754 59.018 0.134 0.000 1.518 215 C CB 1.982 29.814 27.740 0.154 0.000 1.934 215 C HN 0.176 nan 8.230 nan 0.000 0.462 216 K N 0.508 120.988 120.400 0.134 0.000 2.126 216 K HA 0.551 4.872 4.320 0.002 0.000 0.257 216 K C -1.188 175.555 176.600 0.238 0.000 1.007 216 K CA 0.128 56.502 56.287 0.145 0.000 0.928 216 K CB 0.995 33.543 32.500 0.080 0.000 1.013 216 K HN 0.831 nan 8.250 nan 0.000 0.473 217 F N 1.562 121.542 119.950 0.050 0.000 2.569 217 F HA 0.584 5.113 4.527 0.002 0.000 0.312 217 F C -1.212 174.606 175.800 0.031 0.000 1.109 217 F CA -0.938 57.103 58.000 0.069 0.000 0.919 217 F CB 1.282 40.339 39.000 0.095 0.000 1.211 217 F HN 0.442 nan 8.300 nan 0.000 0.446 218 I N 4.502 124.548 120.570 -0.875 0.000 2.775 218 I HA 0.305 4.476 4.170 0.002 0.000 0.295 218 I C -1.559 174.019 176.117 -0.898 0.000 1.287 218 I CA -0.359 60.473 61.300 -0.779 0.000 1.029 218 I CB 2.245 40.022 38.000 -0.372 0.000 1.282 218 I HN 0.627 nan 8.210 nan 0.000 0.426 219 E N 4.317 124.137 120.200 -0.633 0.000 2.191 219 E HA 0.462 4.814 4.350 0.002 0.000 0.278 219 E C -0.997 175.474 176.600 -0.214 0.000 0.972 219 E CA -0.523 55.659 56.400 -0.363 0.000 0.804 219 E CB 1.940 31.537 29.700 -0.173 0.000 1.110 219 E HN 0.609 nan 8.360 nan 0.000 0.394 220 T N -0.951 113.498 114.554 -0.175 0.000 2.907 220 T HA 0.458 4.809 4.350 0.002 0.000 0.292 220 T C -0.383 174.295 174.700 -0.035 0.000 1.043 220 T CA -0.900 61.136 62.100 -0.106 0.000 1.003 220 T CB 1.806 70.589 68.868 -0.142 0.000 1.084 220 T HN 0.199 nan 8.240 nan 0.000 0.483 221 S N 0.259 115.976 115.700 0.029 0.000 2.566 221 S HA 0.602 5.074 4.470 0.002 0.000 0.324 221 S C 1.091 175.709 174.600 0.031 0.000 1.081 221 S CA -0.255 57.962 58.200 0.030 0.000 1.105 221 S CB 0.500 63.729 63.200 0.049 0.000 0.981 221 S HN 1.041 nan 8.310 nan 0.000 0.464 222 A N 4.719 127.549 122.820 0.017 0.000 1.970 222 A HA 0.318 4.640 4.320 0.002 0.000 0.216 222 A C 2.183 179.786 177.584 0.031 0.000 1.170 222 A CA 1.275 53.330 52.037 0.030 0.000 0.645 222 A CB -0.871 18.148 19.000 0.031 0.000 0.816 222 A HN 1.079 nan 8.150 nan 0.000 0.447 223 A N -0.574 122.260 122.820 0.024 0.000 1.898 223 A HA 0.061 4.382 4.320 0.002 0.000 0.216 223 A C 1.789 179.385 177.584 0.021 0.000 1.181 223 A CA 1.861 53.910 52.037 0.021 0.000 0.620 223 A CB -0.468 18.541 19.000 0.016 0.000 0.819 223 A HN 0.495 nan 8.150 nan 0.000 0.442 224 V N -0.432 119.497 119.914 0.025 0.000 3.621 224 V HA 0.081 4.202 4.120 0.002 0.000 0.285 224 V C 0.039 176.160 176.094 0.045 0.000 1.346 224 V CA 0.185 62.500 62.300 0.025 0.000 1.104 224 V CB -1.099 30.731 31.823 0.011 0.000 0.913 224 V HN 0.665 nan 8.190 nan 0.000 0.432 225 Q N 0.958 120.789 119.800 0.053 0.000 2.417 225 Q HA -0.246 4.095 4.340 0.002 0.000 0.362 225 Q C -0.268 175.799 176.000 0.112 0.000 1.384 225 Q CA 0.651 56.492 55.803 0.063 0.000 1.017 225 Q CB -0.973 27.791 28.738 0.044 0.000 1.157 225 Q HN 0.833 nan 8.270 nan 0.000 0.313 226 H N 1.549 120.611 119.070 -0.013 0.000 2.782 226 H HA 0.349 4.906 4.556 0.002 0.000 0.347 226 H C 0.373 175.678 175.328 -0.038 0.000 1.038 226 H CA -0.115 55.919 56.048 -0.023 0.000 1.255 226 H CB 0.824 30.569 29.762 -0.029 0.000 1.623 226 H HN 0.425 nan 8.280 nan 0.000 0.525 227 N N 2.512 120.886 118.700 -0.543 0.000 2.815 227 N HA -0.224 4.517 4.740 0.002 0.000 0.247 227 N C 1.030 176.420 175.510 -0.201 0.000 1.030 227 N CA 1.291 54.095 53.050 -0.409 0.000 0.881 227 N CB -1.288 36.922 38.487 -0.462 0.000 1.134 227 N HN 0.349 nan 8.380 nan 0.000 0.582 228 V N 0.466 120.321 119.914 -0.099 0.000 2.358 228 V HA -0.197 3.924 4.120 0.002 0.000 0.246 228 V C 2.449 178.607 176.094 0.107 0.000 1.047 228 V CA 2.209 64.510 62.300 0.003 0.000 1.035 228 V CB -0.335 31.552 31.823 0.106 0.000 0.658 228 V HN 0.403 nan 8.190 nan 0.000 0.452 229 K N 0.288 120.736 120.400 0.081 0.000 2.032 229 K HA -0.276 4.045 4.320 0.002 0.000 0.209 229 K C 2.117 178.751 176.600 0.057 0.000 1.048 229 K CA 2.133 58.480 56.287 0.099 0.000 0.927 229 K CB -0.108 32.411 32.500 0.031 0.000 0.712 229 K HN 0.421 nan 8.250 nan 0.000 0.441 230 E N 0.791 120.970 120.200 -0.035 0.000 2.153 230 E HA -0.181 4.171 4.350 0.002 0.000 0.194 230 E C 1.728 178.271 176.600 -0.095 0.000 0.988 230 E CA 0.874 57.234 56.400 -0.067 0.000 0.811 230 E CB -0.205 29.425 29.700 -0.116 0.000 0.746 230 E HN 0.252 nan 8.360 nan 0.000 0.466 231 L N -0.395 120.730 121.223 -0.164 0.000 1.989 231 L HA -0.144 4.197 4.340 0.002 0.000 0.211 231 L C 1.756 178.437 176.870 -0.316 0.000 1.071 231 L CA 1.791 56.445 54.840 -0.310 0.000 0.749 231 L CB -0.482 41.279 42.059 -0.497 0.000 0.890 231 L HN 0.070 nan 8.230 nan 0.000 0.431 232 F N 0.031 119.960 119.950 -0.034 0.000 2.259 232 F HA -0.052 4.477 4.527 0.002 0.000 0.298 232 F C 2.431 178.203 175.800 -0.046 0.000 1.088 232 F CA 1.168 59.156 58.000 -0.019 0.000 1.358 232 F CB -0.562 38.486 39.000 0.080 0.000 1.040 232 F HN 0.183 nan 8.300 nan 0.000 0.505 233 E N 0.044 120.306 120.200 0.104 0.000 2.072 233 E HA -0.131 4.221 4.350 0.002 0.000 0.191 233 E C 2.626 179.214 176.600 -0.020 0.000 0.985 233 E CA 0.983 57.395 56.400 0.020 0.000 0.801 233 E CB -0.600 29.107 29.700 0.012 0.000 0.750 233 E HN 0.447 nan 8.360 nan 0.000 0.452 234 G N 1.316 110.095 108.800 -0.035 0.000 2.418 234 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 234 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 234 G C 1.583 176.461 174.900 -0.037 0.000 1.158 234 G CA 0.494 45.568 45.100 -0.043 0.000 0.771 234 G HN 0.147 nan 8.290 nan 0.000 0.545 235 I N 0.584 121.123 120.570 -0.050 0.000 2.394 235 I HA -0.075 4.097 4.170 0.002 0.000 0.251 235 I C 2.749 178.855 176.117 -0.018 0.000 1.136 235 I CA 0.657 61.940 61.300 -0.029 0.000 1.425 235 I CB -0.051 37.924 38.000 -0.043 0.000 1.079 235 I HN 0.046 nan 8.210 nan 0.000 0.425 236 V N 0.925 120.789 119.914 -0.084 0.000 2.295 236 V HA -0.282 3.839 4.120 0.002 0.000 0.246 236 V C 2.636 178.691 176.094 -0.066 0.000 1.049 236 V CA 1.995 64.163 62.300 -0.218 0.000 1.024 236 V CB -0.799 30.793 31.823 -0.385 0.000 0.648 236 V HN 0.381 nan 8.190 nan 0.000 0.447 237 R N -0.549 119.929 120.500 -0.037 0.000 2.083 237 R HA -0.220 4.122 4.340 0.002 0.000 0.237 237 R C 2.429 178.752 176.300 0.038 0.000 1.137 237 R CA 1.558 57.661 56.100 0.004 0.000 0.951 237 R CB -0.462 29.838 30.300 0.001 0.000 0.851 237 R HN 0.414 nan 8.270 nan 0.000 0.434 238 Q N 0.426 120.248 119.800 0.036 0.000 2.077 238 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 238 Q C 2.223 178.272 176.000 0.083 0.000 0.989 238 Q CA 1.483 57.318 55.803 0.053 0.000 0.853 238 Q CB -0.568 28.197 28.738 0.045 0.000 0.907 238 Q HN 0.165 nan 8.270 nan 0.000 0.418 239 V N 0.293 120.282 119.914 0.125 0.000 2.358 239 V HA -0.248 3.874 4.120 0.002 0.000 0.246 239 V C 2.235 178.426 176.094 0.162 0.000 1.047 239 V CA 1.857 64.263 62.300 0.177 0.000 1.035 239 V CB -0.420 31.607 31.823 0.339 0.000 0.658 239 V HN 0.316 nan 8.190 nan 0.000 0.452 240 R N -0.357 120.253 120.500 0.183 0.000 2.096 240 R HA -0.107 4.234 4.340 0.002 0.000 0.235 240 R C 2.271 178.617 176.300 0.076 0.000 1.127 240 R CA 1.337 57.517 56.100 0.134 0.000 0.968 240 R CB -0.421 29.948 30.300 0.116 0.000 0.861 240 R HN 0.427 nan 8.270 nan 0.000 0.440 241 L N 0.400 121.663 121.223 0.066 0.000 2.083 241 L HA -0.193 4.148 4.340 0.002 0.000 0.209 241 L C 2.355 179.251 176.870 0.044 0.000 1.083 241 L CA 1.208 56.077 54.840 0.048 0.000 0.752 241 L CB -0.305 41.781 42.059 0.044 0.000 0.899 241 L HN 0.162 nan 8.230 nan 0.000 0.433 242 R N -0.518 120.011 120.500 0.049 0.000 2.127 242 R HA -0.022 4.319 4.340 0.002 0.000 0.217 242 R C 2.145 178.464 176.300 0.032 0.000 1.074 242 R CA 0.767 56.891 56.100 0.040 0.000 0.991 242 R CB -0.457 29.870 30.300 0.044 0.000 0.895 242 R HN 0.358 nan 8.270 nan 0.000 0.450 243 R N 0.617 121.138 120.500 0.035 0.000 2.090 243 R HA 0.019 4.361 4.340 0.002 0.000 0.219 243 R C -0.233 176.077 176.300 0.016 0.000 1.100 243 R CA 0.707 56.818 56.100 0.018 0.000 0.991 243 R CB 0.402 30.704 30.300 0.004 0.000 0.893 243 R HN 0.073 nan 8.270 nan 0.000 0.443 244 D N 0.403 120.818 120.400 0.026 0.000 2.326 244 D HA 0.069 4.711 4.640 0.002 0.000 0.251 244 D C -0.373 175.939 176.300 0.020 0.000 1.023 244 D CA -0.144 53.868 54.000 0.021 0.000 0.966 244 D CB 1.710 42.527 40.800 0.027 0.000 1.156 244 D HN 0.191 nan 8.370 nan 0.000 0.494 245 S N 0.265 115.975 115.700 0.016 0.000 2.576 245 S HA 0.000 4.471 4.470 0.002 0.000 0.272 245 S C 0.957 175.568 174.600 0.018 0.000 1.352 245 S CA -0.168 58.041 58.200 0.016 0.000 1.021 245 S CB 1.102 64.310 63.200 0.014 0.000 0.887 245 S HN 0.220 nan 8.310 nan 0.000 0.542 246 K N 0.896 121.307 120.400 0.017 0.000 2.365 246 K HA 0.048 4.370 4.320 0.002 0.000 0.199 246 K C 2.017 178.628 176.600 0.019 0.000 1.045 246 K CA 1.354 57.652 56.287 0.019 0.000 0.962 246 K CB -0.358 32.153 32.500 0.018 0.000 0.759 246 K HN 0.875 nan 8.250 nan 0.000 0.469 247 E N 0.596 120.806 120.200 0.017 0.000 2.028 247 E HA -0.163 4.188 4.350 0.002 0.000 0.190 247 E C 1.389 178.000 176.600 0.019 0.000 0.984 247 E CA 1.223 57.633 56.400 0.018 0.000 0.800 247 E CB 0.108 29.818 29.700 0.016 0.000 0.758 247 E HN 0.121 nan 8.360 nan 0.000 0.448 248 K N 0.293 120.703 120.400 0.016 0.000 2.074 248 K HA -0.143 4.178 4.320 0.002 0.000 0.209 248 K C 1.999 178.608 176.600 0.016 0.000 1.048 248 K CA 1.495 57.790 56.287 0.014 0.000 0.926 248 K CB -0.124 32.383 32.500 0.012 0.000 0.713 248 K HN 0.145 nan 8.250 nan 0.000 0.444 249 N N 0.971 119.683 118.700 0.020 0.000 2.331 249 N HA -0.116 4.625 4.740 0.002 0.000 0.180 249 N C 1.449 176.975 175.510 0.028 0.000 1.019 249 N CA 0.947 54.011 53.050 0.024 0.000 0.881 249 N CB 0.081 38.584 38.487 0.027 0.000 0.972 249 N HN 0.335 nan 8.380 nan 0.000 0.435 250 E N 0.747 120.963 120.200 0.027 0.000 2.051 250 E HA -0.117 4.234 4.350 0.002 0.000 0.192 250 E C 2.037 178.660 176.600 0.040 0.000 0.991 250 E CA 0.655 57.073 56.400 0.031 0.000 0.799 250 E CB 0.015 29.730 29.700 0.026 0.000 0.748 250 E HN 0.223 nan 8.360 nan 0.000 0.449 251 R N 0.898 121.422 120.500 0.039 0.000 2.091 251 R HA -0.159 4.182 4.340 0.002 0.000 0.238 251 R C 2.283 178.629 176.300 0.077 0.000 1.136 251 R CA 1.572 57.704 56.100 0.054 0.000 0.959 251 R CB 0.023 30.346 30.300 0.039 0.000 0.856 251 R HN 0.023 nan 8.270 nan 0.000 0.437 252 R N -0.082 120.445 120.500 0.045 0.000 2.081 252 R HA -0.138 4.204 4.340 0.002 0.000 0.235 252 R C 2.272 178.625 176.300 0.089 0.000 1.131 252 R CA 1.258 57.382 56.100 0.039 0.000 0.960 252 R CB -0.424 29.875 30.300 -0.002 0.000 0.856 252 R HN 0.173 nan 8.270 nan 0.000 0.436 253 L N 0.624 121.887 121.223 0.067 0.000 2.093 253 L HA -0.047 4.295 4.340 0.002 0.000 0.208 253 L C 2.152 179.067 176.870 0.075 0.000 1.085 253 L CA 1.808 56.687 54.840 0.064 0.000 0.755 253 L CB -0.647 41.438 42.059 0.044 0.000 0.904 253 L HN 0.143 nan 8.230 nan 0.000 0.435 254 A N -1.306 121.562 122.820 0.079 0.000 1.858 254 A HA -0.296 4.025 4.320 0.002 0.000 0.216 254 A C 2.328 179.965 177.584 0.087 0.000 1.190 254 A CA 1.800 53.878 52.037 0.069 0.000 0.617 254 A CB -1.324 17.713 19.000 0.061 0.000 0.827 254 A HN 0.586 nan 8.150 nan 0.000 0.443 255 Y N 0.259 120.560 120.300 0.002 0.000 2.102 255 Y HA -0.349 4.203 4.550 0.002 0.000 0.280 255 Y C 2.709 178.607 175.900 -0.002 0.000 1.178 255 Y CA 2.661 60.760 58.100 -0.001 0.000 1.146 255 Y CB -0.223 38.236 38.460 -0.001 0.000 0.968 255 Y HN 0.498 nan 8.280 nan 0.000 0.504 256 Q N 0.222 120.169 119.800 0.244 0.000 2.079 256 Q HA -0.224 4.118 4.340 0.002 0.000 0.200 256 Q C 2.096 178.124 176.000 0.047 0.000 0.974 256 Q CA 1.805 57.699 55.803 0.150 0.000 0.840 256 Q CB -0.098 28.709 28.738 0.117 0.000 0.898 256 Q HN 0.481 nan 8.270 nan 0.000 0.430 257 K N 0.002 120.422 120.400 0.032 0.000 2.148 257 K HA -0.152 4.170 4.320 0.002 0.000 0.204 257 K C 2.225 178.812 176.600 -0.022 0.000 1.050 257 K CA 1.064 57.355 56.287 0.007 0.000 0.942 257 K CB -0.112 32.395 32.500 0.012 0.000 0.724 257 K HN 0.126 nan 8.250 nan 0.000 0.446 258 R N 1.494 121.963 120.500 -0.052 0.000 2.075 258 R HA -0.095 4.247 4.340 0.002 0.000 0.232 258 R C 1.915 178.150 176.300 -0.108 0.000 1.126 258 R CA 1.410 57.454 56.100 -0.093 0.000 0.963 258 R CB 0.122 30.332 30.300 -0.148 0.000 0.858 258 R HN 0.021 nan 8.270 nan 0.000 0.435 259 K N 0.317 120.641 120.400 -0.127 0.000 2.026 259 K HA -0.145 4.176 4.320 0.002 0.000 0.208 259 K C 1.923 178.497 176.600 -0.044 0.000 1.048 259 K CA 1.781 58.010 56.287 -0.096 0.000 0.929 259 K CB 0.006 32.468 32.500 -0.064 0.000 0.713 259 K HN 0.339 nan 8.250 nan 0.000 0.439 260 E N 0.074 120.260 120.200 -0.023 0.000 2.208 260 E HA -0.060 4.291 4.350 0.002 0.000 0.193 260 E C 0.910 177.501 176.600 -0.015 0.000 0.988 260 E CA 0.377 56.771 56.400 -0.011 0.000 0.828 260 E CB 0.375 30.074 29.700 -0.002 0.000 0.763 260 E HN 0.082 nan 8.360 nan 0.000 0.478 261 S N 0.000 115.687 115.700 -0.022 0.000 2.498 261 S HA 0.000 4.471 4.470 0.002 0.000 0.327 261 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 261 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517