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 1r0u_1_A DATA FIRST_RESID -6 DATA SEQUENCE GFQSNAXMKQ ETPITLHVKS VIEDDGNQEV IEFRTTGFYY VKQNKVYLSY DATA SEQUENCE YEEHDLGKVK TIVKVSEGEV LVMRSGAVKM NQRFVTGAST IAKYKMSFGE DATA SEQUENCE LELKTSTKSI QSDLDEEKGR ISIAYDMHVG XXXXHLHNMT ITYEGGT 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -6 G C 0.000 174.962 174.900 0.104 0.000 0.946 -6 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 -5 F N 3.143 123.060 119.950 -0.054 0.000 2.623 -5 F HA 0.204 4.727 4.527 -0.007 0.000 0.383 -5 F C 2.062 177.809 175.800 -0.088 0.000 1.077 -5 F CA -0.271 57.687 58.000 -0.070 0.000 1.268 -5 F CB 0.680 39.636 39.000 -0.074 0.000 1.053 -5 F HN 0.172 nan 8.300 nan 0.000 0.571 -4 Q N 1.947 121.789 119.800 0.069 0.000 2.181 -4 Q HA -0.179 4.157 4.340 -0.007 0.000 0.205 -4 Q C 2.223 178.161 176.000 -0.103 0.000 0.980 -4 Q CA 1.736 57.511 55.803 -0.045 0.000 0.862 -4 Q CB -0.626 28.050 28.738 -0.103 0.000 0.905 -4 Q HN 0.802 nan 8.270 nan 0.000 0.429 -3 S N 0.808 116.450 115.700 -0.096 0.000 2.400 -3 S HA -0.158 4.307 4.470 -0.007 0.000 0.232 -3 S C 1.527 176.069 174.600 -0.098 0.000 1.025 -3 S CA 1.328 59.436 58.200 -0.153 0.000 0.993 -3 S CB -0.270 62.858 63.200 -0.120 0.000 0.808 -3 S HN 0.297 nan 8.310 nan 0.000 0.478 -2 N N 2.724 121.412 118.700 -0.021 0.000 2.223 -2 N HA 0.224 4.960 4.740 -0.007 0.000 0.185 -2 N C 0.769 176.256 175.510 -0.038 0.000 1.016 -2 N CA 1.074 54.109 53.050 -0.024 0.000 0.863 -2 N CB -0.649 37.831 38.487 -0.013 0.000 0.983 -2 N HN 0.703 nan 8.380 nan 0.000 0.429 2 K N 1.938 122.379 120.400 0.069 0.000 2.267 2 K HA 0.587 4.903 4.320 -0.007 0.000 0.246 2 K C -0.186 176.503 176.600 0.150 0.000 0.954 2 K CA -0.525 55.814 56.287 0.087 0.000 0.824 2 K CB 1.854 34.405 32.500 0.085 0.000 1.167 2 K HN 0.793 nan 8.250 nan 0.000 0.431 3 Q N -0.274 119.621 119.800 0.158 0.000 2.461 3 Q HA -0.224 4.112 4.340 -0.007 0.000 0.273 3 Q C -0.910 175.278 176.000 0.313 0.000 1.163 3 Q CA 0.862 56.804 55.803 0.231 0.000 0.929 3 Q CB -1.630 27.296 28.738 0.313 0.000 1.334 3 Q HN 0.526 nan 8.270 nan 0.000 0.499 4 E N 0.783 121.124 120.200 0.234 0.000 2.558 4 E HA 0.073 4.419 4.350 -0.007 0.000 0.255 4 E C -0.285 176.506 176.600 0.318 0.000 0.968 4 E CA 0.678 57.240 56.400 0.270 0.000 0.939 4 E CB 0.560 30.318 29.700 0.096 0.000 0.921 4 E HN 0.078 nan 8.360 nan 0.000 0.477 5 T N 5.069 119.883 114.554 0.433 0.000 3.011 5 T HA 0.294 4.640 4.350 -0.007 0.000 0.303 5 T C -2.607 172.289 174.700 0.327 0.000 0.997 5 T CA -1.593 60.705 62.100 0.330 0.000 1.007 5 T CB 1.647 70.668 68.868 0.253 0.000 1.017 5 T HN 0.172 nan 8.240 nan 0.000 0.443 6 P HA 0.400 nan 4.420 nan 0.000 0.271 6 P C -0.594 176.666 177.300 -0.067 0.000 1.216 6 P CA -0.406 62.630 63.100 -0.107 0.000 0.771 6 P CB 0.267 31.931 31.700 -0.059 0.000 0.864 7 I N -1.519 118.965 120.570 -0.142 0.000 2.934 7 I HA 0.632 4.798 4.170 -0.007 0.000 0.306 7 I C -0.807 175.288 176.117 -0.038 0.000 1.110 7 I CA -0.844 60.444 61.300 -0.019 0.000 1.019 7 I CB 2.498 40.518 38.000 0.033 0.000 1.227 7 I HN 0.011 nan 8.210 nan 0.000 0.434 8 T N 4.797 119.367 114.554 0.026 0.000 2.795 8 T HA 0.681 5.027 4.350 -0.007 0.000 0.282 8 T C -0.353 174.380 174.700 0.055 0.000 0.980 8 T CA -0.335 61.777 62.100 0.019 0.000 1.012 8 T CB 1.232 70.107 68.868 0.011 0.000 0.936 8 T HN 0.349 nan 8.240 nan 0.000 0.457 9 L N 2.824 124.053 121.223 0.010 0.000 2.342 9 L HA 0.604 4.939 4.340 -0.007 0.000 0.271 9 L C -0.485 176.373 176.870 -0.019 0.000 1.008 9 L CA -0.929 53.896 54.840 -0.024 0.000 0.818 9 L CB 1.589 43.519 42.059 -0.215 0.000 1.296 9 L HN 0.652 nan 8.230 nan 0.000 0.427 10 H N 1.558 120.522 119.070 -0.176 0.000 2.744 10 H HA 0.655 5.208 4.556 -0.005 0.000 0.339 10 H C -1.739 173.390 175.328 -0.332 0.000 1.004 10 H CA -0.652 55.260 56.048 -0.227 0.000 1.257 10 H CB 1.571 31.254 29.762 -0.132 0.000 1.552 10 H HN 0.219 nan 8.280 nan 0.000 0.522 11 V N 6.342 125.772 119.914 -0.807 0.000 2.409 11 V HA 0.369 4.485 4.120 -0.007 0.000 0.291 11 V C -0.260 175.405 176.094 -0.715 0.000 1.020 11 V CA -0.827 60.986 62.300 -0.812 0.000 0.848 11 V CB 1.349 32.497 31.823 -1.125 0.000 0.990 11 V HN 0.748 nan 8.190 nan 0.000 0.430 12 K N 2.969 123.061 120.400 -0.514 0.000 2.397 12 K HA 0.711 5.027 4.320 -0.007 0.000 0.253 12 K C -1.007 175.502 176.600 -0.151 0.000 0.932 12 K CA -0.270 55.812 56.287 -0.342 0.000 0.795 12 K CB 1.885 34.155 32.500 -0.383 0.000 1.159 12 K HN 0.657 nan 8.250 nan 0.000 0.424 13 S N 2.218 117.881 115.700 -0.062 0.000 2.532 13 S HA 0.390 4.856 4.470 -0.007 0.000 0.299 13 S C -1.045 173.535 174.600 -0.033 0.000 1.105 13 S CA -0.747 57.448 58.200 -0.008 0.000 1.018 13 S CB 1.753 65.002 63.200 0.082 0.000 1.021 13 S HN 0.373 nan 8.310 nan 0.000 0.483 14 V N 4.776 124.657 119.914 -0.056 0.000 2.370 14 V HA 0.527 4.643 4.120 -0.007 0.000 0.279 14 V C -0.366 175.638 176.094 -0.150 0.000 1.029 14 V CA -0.374 61.878 62.300 -0.080 0.000 0.870 14 V CB 0.721 32.506 31.823 -0.064 0.000 0.984 14 V HN 0.756 nan 8.190 nan 0.000 0.451 15 I N 3.955 124.414 120.570 -0.185 0.000 2.545 15 I HA 0.536 4.702 4.170 -0.007 0.000 0.292 15 I C -0.388 175.596 176.117 -0.223 0.000 1.040 15 I CA -0.491 60.614 61.300 -0.326 0.000 1.068 15 I CB 2.259 40.020 38.000 -0.398 0.000 1.251 15 I HN 0.499 nan 8.210 nan 0.000 0.424 16 E N 5.227 125.293 120.200 -0.224 0.000 2.199 16 E HA 0.327 4.673 4.350 -0.007 0.000 0.265 16 E C -1.964 174.530 176.600 -0.176 0.000 0.882 16 E CA -0.407 55.901 56.400 -0.154 0.000 0.759 16 E CB 2.191 31.830 29.700 -0.102 0.000 1.148 16 E HN 0.544 nan 8.360 nan 0.000 0.412 17 D N 3.825 124.111 120.400 -0.190 0.000 2.602 17 D HA 0.139 4.775 4.640 -0.007 0.000 0.245 17 D C -0.755 175.410 176.300 -0.224 0.000 1.325 17 D CA -0.380 53.438 54.000 -0.302 0.000 0.952 17 D CB 0.681 41.261 40.800 -0.367 0.000 1.317 17 D HN 0.533 nan 8.370 nan 0.000 0.577 18 D N 3.559 123.844 120.400 -0.191 0.000 2.755 18 D HA -0.163 4.473 4.640 -0.007 0.000 0.227 18 D C 1.131 177.383 176.300 -0.081 0.000 1.211 18 D CA 2.568 56.501 54.000 -0.112 0.000 0.663 18 D CB -1.000 39.735 40.800 -0.109 0.000 0.983 18 D HN 0.929 nan 8.370 nan 0.000 0.407 19 G N 0.389 109.146 108.800 -0.071 0.000 2.268 19 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.240 19 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.240 19 G C 0.287 175.153 174.900 -0.056 0.000 1.010 19 G CA 0.255 45.324 45.100 -0.053 0.000 0.618 19 G HN 0.808 nan 8.290 nan 0.000 0.516 20 N N 0.878 119.535 118.700 -0.072 0.000 2.498 20 N HA 0.592 5.328 4.740 -0.007 0.000 0.287 20 N C -0.237 175.228 175.510 -0.075 0.000 1.097 20 N CA -0.053 52.957 53.050 -0.066 0.000 0.973 20 N CB 0.680 39.127 38.487 -0.068 0.000 1.153 20 N HN 0.473 nan 8.380 nan 0.000 0.472 21 Q N 1.133 120.897 119.800 -0.061 0.000 2.356 21 Q HA 0.413 4.749 4.340 -0.007 0.000 0.270 21 Q C -1.287 174.681 176.000 -0.054 0.000 1.058 21 Q CA -0.720 55.044 55.803 -0.064 0.000 0.802 21 Q CB 2.459 31.166 28.738 -0.052 0.000 1.303 21 Q HN 0.585 nan 8.270 nan 0.000 0.444 22 E N 1.492 121.655 120.200 -0.062 0.000 2.366 22 E HA 0.514 4.860 4.350 -0.007 0.000 0.278 22 E C -1.697 174.879 176.600 -0.041 0.000 0.923 22 E CA -0.682 55.692 56.400 -0.043 0.000 0.761 22 E CB 2.126 31.803 29.700 -0.039 0.000 1.231 22 E HN 0.347 nan 8.360 nan 0.000 0.443 23 V N 4.777 124.679 119.914 -0.019 0.000 2.448 23 V HA 0.517 4.633 4.120 -0.007 0.000 0.295 23 V C -0.254 175.848 176.094 0.013 0.000 1.025 23 V CA -0.701 61.593 62.300 -0.011 0.000 0.859 23 V CB 1.421 33.240 31.823 -0.006 0.000 0.988 23 V HN 0.634 nan 8.190 nan 0.000 0.431 24 I N 4.826 125.409 120.570 0.023 0.000 2.465 24 I HA 0.703 4.869 4.170 -0.007 0.000 0.291 24 I C -0.506 175.644 176.117 0.057 0.000 1.014 24 I CA 0.009 61.346 61.300 0.062 0.000 1.093 24 I CB 1.586 39.641 38.000 0.091 0.000 1.267 24 I HN 0.900 nan 8.210 nan 0.000 0.431 25 E N 6.664 126.918 120.200 0.090 0.000 2.356 25 E HA 0.510 4.856 4.350 -0.007 0.000 0.275 25 E C -1.799 174.912 176.600 0.185 0.000 0.904 25 E CA -0.732 55.695 56.400 0.045 0.000 0.757 25 E CB 2.354 32.096 29.700 0.069 0.000 1.232 25 E HN 0.457 nan 8.360 nan 0.000 0.442 26 F N -0.732 119.259 119.950 0.067 0.000 2.613 26 F HA 0.753 5.276 4.527 -0.006 0.000 0.314 26 F C -1.143 174.724 175.800 0.112 0.000 1.075 26 F CA -1.154 56.898 58.000 0.087 0.000 0.945 26 F CB 1.815 40.859 39.000 0.073 0.000 1.310 26 F HN 0.395 nan 8.300 nan 0.000 0.467 27 R N 1.214 121.933 120.500 0.366 0.000 2.628 27 R HA 0.756 5.092 4.340 -0.007 0.000 0.288 27 R C -1.123 175.323 176.300 0.244 0.000 0.980 27 R CA -0.908 55.322 56.100 0.218 0.000 0.891 27 R CB 2.193 32.567 30.300 0.122 0.000 1.188 27 R HN 1.004 nan 8.270 nan 0.000 0.450 28 T N -0.059 114.594 114.554 0.165 0.000 2.661 28 T HA 0.376 4.722 4.350 -0.007 0.000 0.305 28 T C -1.110 173.631 174.700 0.069 0.000 1.441 28 T CA -0.461 61.724 62.100 0.142 0.000 0.999 28 T CB 1.585 70.583 68.868 0.217 0.000 1.650 28 T HN 0.692 nan 8.240 nan 0.000 0.489 29 T N -0.910 113.687 114.554 0.071 0.000 2.948 29 T HA 0.924 5.270 4.350 -0.007 0.000 0.285 29 T C 0.471 175.184 174.700 0.022 0.000 1.019 29 T CA 0.161 62.264 62.100 0.004 0.000 1.013 29 T CB 1.429 70.278 68.868 -0.032 0.000 1.117 29 T HN 1.289 nan 8.240 nan 0.000 0.533 30 G N -0.162 108.553 108.800 -0.140 0.000 2.450 30 G HA2 0.525 4.481 3.960 -0.007 0.000 0.273 30 G HA3 0.525 4.481 3.960 -0.007 0.000 0.273 30 G C -2.172 172.399 174.900 -0.549 0.000 1.221 30 G CA -0.957 44.069 45.100 -0.123 0.000 0.900 30 G HN 0.652 nan 8.290 nan 0.000 0.483 31 F N -0.244 119.822 119.950 0.193 0.000 2.578 31 F HA 0.601 5.124 4.527 -0.006 0.000 0.311 31 F C -0.714 175.204 175.800 0.198 0.000 1.094 31 F CA -0.760 57.364 58.000 0.207 0.000 0.923 31 F CB 2.404 41.544 39.000 0.233 0.000 1.230 31 F HN 0.599 nan 8.300 nan 0.000 0.450 32 Y N 4.130 124.546 120.300 0.192 0.000 2.342 32 Y HA 0.642 5.188 4.550 -0.006 0.000 0.334 32 Y C -1.331 174.724 175.900 0.259 0.000 1.067 32 Y CA -0.972 57.148 58.100 0.033 0.000 1.128 32 Y CB 0.890 39.274 38.460 -0.127 0.000 1.200 32 Y HN 0.565 nan 8.280 nan 0.000 0.464 33 Y N 2.184 122.237 120.300 -0.410 0.000 2.689 33 Y HA 0.742 5.288 4.550 -0.007 0.000 0.333 33 Y C -2.266 173.413 175.900 -0.368 0.000 1.208 33 Y CA -1.679 56.246 58.100 -0.292 0.000 1.055 33 Y CB 0.791 39.193 38.460 -0.095 0.000 1.304 33 Y HN 0.353 nan 8.280 nan 0.000 0.455 34 V N 1.950 121.870 119.914 0.011 0.000 2.540 34 V HA 0.528 4.644 4.120 -0.007 0.000 0.302 34 V C -0.809 175.374 176.094 0.148 0.000 1.035 34 V CA -1.097 61.226 62.300 0.039 0.000 0.873 34 V CB 1.754 33.604 31.823 0.045 0.000 0.992 34 V HN 0.727 nan 8.190 nan 0.000 0.428 35 K N 3.206 123.722 120.400 0.193 0.000 2.471 35 K HA 0.494 4.809 4.320 -0.007 0.000 0.252 35 K C -0.473 176.222 176.600 0.158 0.000 0.938 35 K CA -0.737 55.622 56.287 0.120 0.000 0.796 35 K CB 1.992 34.471 32.500 -0.036 0.000 1.161 35 K HN 0.673 nan 8.250 nan 0.000 0.425 36 Q N 1.778 121.633 119.800 0.092 0.000 2.435 36 Q HA -0.297 4.039 4.340 -0.007 0.000 0.312 36 Q C -0.836 175.210 176.000 0.077 0.000 1.333 36 Q CA 0.513 56.362 55.803 0.076 0.000 0.883 36 Q CB -1.394 27.388 28.738 0.075 0.000 1.170 36 Q HN 0.855 nan 8.270 nan 0.000 0.443 37 N N -0.980 117.765 118.700 0.075 0.000 2.741 37 N HA -0.181 4.555 4.740 -0.007 0.000 0.250 37 N C -1.177 174.361 175.510 0.045 0.000 1.115 37 N CA 1.953 55.038 53.050 0.059 0.000 0.724 37 N CB -0.191 38.323 38.487 0.045 0.000 1.090 37 N HN 0.428 nan 8.380 nan 0.000 0.558 38 K N -0.427 120.010 120.400 0.062 0.000 2.318 38 K HA 0.603 4.919 4.320 -0.007 0.000 0.249 38 K C -0.428 176.139 176.600 -0.056 0.000 0.942 38 K CA -0.896 55.378 56.287 -0.023 0.000 0.808 38 K CB 2.449 34.900 32.500 -0.081 0.000 1.189 38 K HN -0.170 nan 8.250 nan 0.000 0.428 39 V N 3.029 122.828 119.914 -0.191 0.000 2.546 39 V HA 0.231 4.347 4.120 -0.007 0.000 0.284 39 V C -0.863 174.928 176.094 -0.506 0.000 1.050 39 V CA -0.212 61.913 62.300 -0.291 0.000 0.981 39 V CB 0.087 31.810 31.823 -0.166 0.000 0.990 39 V HN 0.563 nan 8.190 nan 0.000 0.474 40 Y N 4.408 124.315 120.300 -0.656 0.000 2.446 40 Y HA 0.697 5.243 4.550 -0.007 0.000 0.345 40 Y C -0.106 175.368 175.900 -0.709 0.000 0.984 40 Y CA -0.884 56.781 58.100 -0.726 0.000 1.058 40 Y CB 1.873 39.615 38.460 -1.196 0.000 1.220 40 Y HN 0.383 nan 8.280 nan 0.000 0.455 41 L N 2.900 123.989 121.223 -0.225 0.000 2.346 41 L HA 0.742 5.078 4.340 -0.007 0.000 0.276 41 L C -0.582 176.338 176.870 0.083 0.000 1.006 41 L CA -0.773 54.033 54.840 -0.055 0.000 0.817 41 L CB 2.053 44.132 42.059 0.033 0.000 1.272 41 L HN 0.673 nan 8.230 nan 0.000 0.421 42 S N 1.606 117.447 115.700 0.235 0.000 2.538 42 S HA 0.871 5.336 4.470 -0.007 0.000 0.288 42 S C -1.049 173.709 174.600 0.264 0.000 1.108 42 S CA -0.596 57.699 58.200 0.159 0.000 0.971 42 S CB 1.815 65.169 63.200 0.257 0.000 1.041 42 S HN 0.655 nan 8.310 nan 0.000 0.483 43 Y N -1.110 119.165 120.300 -0.042 0.000 2.818 43 Y HA 0.738 5.285 4.550 -0.005 0.000 0.341 43 Y C -2.134 173.610 175.900 -0.260 0.000 1.283 43 Y CA -1.767 56.321 58.100 -0.020 0.000 1.075 43 Y CB 0.459 38.986 38.460 0.113 0.000 1.370 43 Y HN 0.607 nan 8.280 nan 0.000 0.448 44 Y N 0.622 121.107 120.300 0.309 0.000 2.509 44 Y HA 0.596 5.141 4.550 -0.008 0.000 0.341 44 Y C -0.301 175.713 175.900 0.190 0.000 1.038 44 Y CA -0.969 57.225 58.100 0.156 0.000 1.089 44 Y CB 2.307 40.827 38.460 0.100 0.000 1.241 44 Y HN 0.648 nan 8.280 nan 0.000 0.468 45 E N 0.002 120.325 120.200 0.204 0.000 2.416 45 E HA 0.559 4.905 4.350 -0.007 0.000 0.273 45 E C -1.663 174.946 176.600 0.014 0.000 0.935 45 E CA -1.303 55.096 56.400 -0.002 0.000 0.784 45 E CB 2.501 32.073 29.700 -0.213 0.000 1.301 45 E HN 0.440 nan 8.360 nan 0.000 0.454 46 E N 1.057 121.228 120.200 -0.048 0.000 2.166 46 E HA 0.196 4.542 4.350 -0.007 0.000 0.275 46 E C -1.448 175.186 176.600 0.057 0.000 0.941 46 E CA -0.514 55.900 56.400 0.022 0.000 0.784 46 E CB 0.911 30.616 29.700 0.008 0.000 1.115 46 E HN 0.508 nan 8.360 nan 0.000 0.399 47 H N 3.426 122.497 119.070 0.002 0.000 2.651 47 H HA 0.237 4.789 4.556 -0.007 0.000 0.353 47 H C 0.054 175.405 175.328 0.039 0.000 1.178 47 H CA -0.493 55.571 56.048 0.028 0.000 1.224 47 H CB 1.589 31.371 29.762 0.033 0.000 1.702 47 H HN 0.630 nan 8.280 nan 0.000 0.550 48 D N 2.023 122.313 120.400 -0.184 0.000 2.158 48 D HA -0.143 4.492 4.640 -0.007 0.000 0.197 48 D C 1.846 178.258 176.300 0.188 0.000 0.995 48 D CA 1.169 55.169 54.000 -0.001 0.000 0.846 48 D CB 0.349 41.110 40.800 -0.065 0.000 0.941 48 D HN 0.494 nan 8.370 nan 0.000 0.456 49 L N -0.598 120.901 121.223 0.459 0.000 2.592 49 L HA 0.258 4.594 4.340 -0.007 0.000 0.227 49 L C 1.334 178.298 176.870 0.157 0.000 1.127 49 L CA -0.020 54.990 54.840 0.283 0.000 0.884 49 L CB 0.131 42.351 42.059 0.269 0.000 1.065 49 L HN 0.058 nan 8.230 nan 0.000 0.457 50 G N 0.150 109.047 108.800 0.162 0.000 2.270 50 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.268 50 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.268 50 G C -1.161 173.786 174.900 0.079 0.000 1.312 50 G CA -0.823 44.329 45.100 0.087 0.000 1.050 50 G HN -0.045 nan 8.290 nan 0.000 0.474 51 K N -0.194 120.235 120.400 0.049 0.000 2.298 51 K HA 0.572 4.888 4.320 -0.007 0.000 0.280 51 K C -0.434 176.208 176.600 0.070 0.000 1.032 51 K CA -0.364 55.963 56.287 0.066 0.000 0.958 51 K CB 0.954 33.479 32.500 0.042 0.000 0.978 51 K HN 0.452 nan 8.250 nan 0.000 0.472 52 V N 4.691 124.666 119.914 0.100 0.000 2.540 52 V HA 0.262 4.377 4.120 -0.007 0.000 0.302 52 V C -0.378 175.769 176.094 0.088 0.000 1.035 52 V CA -0.874 61.455 62.300 0.048 0.000 0.873 52 V CB 1.596 33.424 31.823 0.008 0.000 0.992 52 V HN 0.740 nan 8.190 nan 0.000 0.428 53 K N 2.606 123.006 120.400 -0.001 0.000 2.201 53 K HA 0.608 4.924 4.320 -0.007 0.000 0.278 53 K C -0.729 175.697 176.600 -0.290 0.000 1.027 53 K CA -0.194 55.950 56.287 -0.238 0.000 0.909 53 K CB 1.126 33.512 32.500 -0.191 0.000 1.062 53 K HN 0.772 nan 8.250 nan 0.000 0.465 54 T N 5.094 119.366 114.554 -0.471 0.000 2.840 54 T HA 0.447 4.792 4.350 -0.007 0.000 0.287 54 T C -0.470 173.916 174.700 -0.523 0.000 0.991 54 T CA -0.580 61.216 62.100 -0.507 0.000 0.964 54 T CB 0.552 68.961 68.868 -0.765 0.000 0.954 54 T HN 0.461 nan 8.240 nan 0.000 0.438 55 I N 2.952 123.358 120.570 -0.273 0.000 2.406 55 I HA 0.492 4.658 4.170 -0.007 0.000 0.290 55 I C -0.567 175.500 176.117 -0.083 0.000 0.999 55 I CA -1.154 60.068 61.300 -0.130 0.000 1.124 55 I CB 1.996 39.995 38.000 -0.002 0.000 1.289 55 I HN 0.265 nan 8.210 nan 0.000 0.441 56 V N 6.386 126.264 119.914 -0.061 0.000 2.398 56 V HA 0.376 4.491 4.120 -0.007 0.000 0.286 56 V C -0.074 175.913 176.094 -0.178 0.000 1.026 56 V CA -0.699 61.566 62.300 -0.057 0.000 0.868 56 V CB 1.645 33.478 31.823 0.017 0.000 0.982 56 V HN 0.633 nan 8.190 nan 0.000 0.443 57 K N 4.100 124.352 120.400 -0.247 0.000 2.358 57 K HA 0.697 5.013 4.320 -0.007 0.000 0.260 57 K C -1.516 174.875 176.600 -0.349 0.000 0.956 57 K CA -0.487 55.473 56.287 -0.545 0.000 0.834 57 K CB 1.931 34.114 32.500 -0.528 0.000 1.102 57 K HN 0.495 nan 8.250 nan 0.000 0.431 58 V N 3.158 122.849 119.914 -0.372 0.000 2.398 58 V HA 0.379 4.495 4.120 -0.007 0.000 0.286 58 V C -0.357 175.630 176.094 -0.178 0.000 1.026 58 V CA -0.519 61.660 62.300 -0.202 0.000 0.868 58 V CB 1.449 33.190 31.823 -0.137 0.000 0.982 58 V HN 0.842 nan 8.190 nan 0.000 0.443 59 S N 2.263 117.896 115.700 -0.111 0.000 2.745 59 S HA 0.443 4.908 4.470 -0.007 0.000 0.306 59 S C -0.397 174.178 174.600 -0.042 0.000 1.137 59 S CA -0.775 57.381 58.200 -0.074 0.000 0.900 59 S CB 1.755 64.917 63.200 -0.064 0.000 1.176 59 S HN 0.825 nan 8.310 nan 0.000 0.520 60 E N 0.374 120.558 120.200 -0.027 0.000 2.328 60 E HA 0.332 4.678 4.350 -0.007 0.000 0.265 60 E C 0.897 177.490 176.600 -0.011 0.000 1.057 60 E CA 0.701 57.092 56.400 -0.015 0.000 0.916 60 E CB -0.138 29.557 29.700 -0.008 0.000 0.993 60 E HN 0.952 nan 8.360 nan 0.000 0.446 61 G N 3.973 112.769 108.800 -0.008 0.000 2.162 61 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.260 61 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.260 61 G C -0.001 174.902 174.900 0.005 0.000 0.976 61 G CA 0.751 45.851 45.100 0.000 0.000 0.655 61 G HN 0.631 nan 8.290 nan 0.000 0.533 62 E N -1.303 118.896 120.200 -0.002 0.000 2.363 62 E HA 0.606 4.952 4.350 -0.007 0.000 0.281 62 E C -1.436 175.164 176.600 -0.001 0.000 0.953 62 E CA -0.934 55.472 56.400 0.010 0.000 0.778 62 E CB 2.185 31.884 29.700 -0.001 0.000 1.220 62 E HN 0.445 nan 8.360 nan 0.000 0.431 63 V N 3.380 123.322 119.914 0.048 0.000 2.638 63 V HA 0.472 4.588 4.120 -0.007 0.000 0.306 63 V C -1.101 175.066 176.094 0.121 0.000 1.052 63 V CA -0.848 61.474 62.300 0.037 0.000 0.885 63 V CB 1.638 33.454 31.823 -0.011 0.000 0.999 63 V HN 0.702 nan 8.190 nan 0.000 0.424 64 L N 5.941 127.181 121.223 0.028 0.000 2.305 64 L HA 0.741 5.077 4.340 -0.007 0.000 0.284 64 L C -0.695 176.190 176.870 0.025 0.000 1.013 64 L CA -0.057 54.791 54.840 0.013 0.000 0.819 64 L CB 1.789 43.824 42.059 -0.040 0.000 1.227 64 L HN 0.451 nan 8.230 nan 0.000 0.417 65 V N 6.658 126.607 119.914 0.059 0.000 2.334 65 V HA 0.433 4.549 4.120 -0.007 0.000 0.281 65 V C 0.037 176.122 176.094 -0.015 0.000 1.016 65 V CA -0.356 61.975 62.300 0.051 0.000 0.832 65 V CB 1.272 33.193 31.823 0.163 0.000 0.999 65 V HN 0.763 nan 8.190 nan 0.000 0.439 66 M N 5.856 125.429 119.600 -0.044 0.000 2.055 66 M HA 0.502 4.977 4.480 -0.007 0.000 0.347 66 M C -0.010 176.233 176.300 -0.095 0.000 1.123 66 M CA -0.108 55.154 55.300 -0.064 0.000 1.035 66 M CB 0.973 33.544 32.600 -0.048 0.000 1.484 66 M HN 0.482 nan 8.290 nan 0.000 0.428 67 R N 1.502 121.946 120.500 -0.095 0.000 2.474 67 R HA 0.682 5.017 4.340 -0.007 0.000 0.295 67 R C -0.387 175.836 176.300 -0.128 0.000 0.980 67 R CA -0.377 55.655 56.100 -0.114 0.000 0.934 67 R CB 1.795 32.040 30.300 -0.092 0.000 1.101 67 R HN 0.790 nan 8.270 nan 0.000 0.469 68 S N 0.238 115.864 115.700 -0.124 0.000 2.651 68 S HA 0.863 5.329 4.470 -0.007 0.000 0.279 68 S C 0.262 174.804 174.600 -0.097 0.000 1.148 68 S CA -0.124 58.007 58.200 -0.116 0.000 0.837 68 S CB 2.304 65.447 63.200 -0.094 0.000 1.138 68 S HN 0.880 nan 8.310 nan 0.000 0.478 69 G N 1.337 110.080 108.800 -0.096 0.000 2.754 69 G HA2 0.091 4.047 3.960 -0.007 0.000 0.241 69 G HA3 0.091 4.047 3.960 -0.007 0.000 0.241 69 G C 1.022 175.845 174.900 -0.128 0.000 1.281 69 G CA 0.627 45.682 45.100 -0.075 0.000 0.971 69 G HN 1.892 nan 8.290 nan 0.000 0.569 70 A N -0.474 122.266 122.820 -0.134 0.000 2.067 70 A HA 0.527 4.842 4.320 -0.007 0.000 0.219 70 A C 1.332 178.681 177.584 -0.392 0.000 1.158 70 A CA 2.565 54.475 52.037 -0.210 0.000 0.661 70 A CB -0.218 18.689 19.000 -0.156 0.000 0.801 70 A HN 1.995 nan 8.150 nan 0.000 0.452 71 V N -0.179 119.503 119.914 -0.386 0.000 2.638 71 V HA 0.599 4.714 4.120 -0.007 0.000 0.306 71 V C -1.318 174.555 176.094 -0.368 0.000 1.052 71 V CA -0.902 61.095 62.300 -0.505 0.000 0.885 71 V CB 1.916 33.403 31.823 -0.560 0.000 0.999 71 V HN 0.316 nan 8.190 nan 0.000 0.424 72 K N 6.984 127.146 120.400 -0.396 0.000 2.425 72 K HA 0.752 5.068 4.320 -0.007 0.000 0.259 72 K C -1.068 175.370 176.600 -0.270 0.000 0.978 72 K CA -0.300 55.826 56.287 -0.268 0.000 0.883 72 K CB 1.186 33.560 32.500 -0.209 0.000 1.110 72 K HN 0.800 nan 8.250 nan 0.000 0.436 73 M N 4.056 123.540 119.600 -0.193 0.000 2.325 73 M HA 0.404 4.880 4.480 -0.007 0.000 0.285 73 M C -1.771 174.472 176.300 -0.096 0.000 1.119 73 M CA -0.490 54.733 55.300 -0.129 0.000 0.959 73 M CB 1.710 34.262 32.600 -0.081 0.000 1.737 73 M HN 0.506 nan 8.290 nan 0.000 0.486 74 N N 4.248 122.893 118.700 -0.090 0.000 2.699 74 N HA 0.200 4.936 4.740 -0.007 0.000 0.232 74 N C -1.292 174.140 175.510 -0.130 0.000 1.027 74 N CA -0.209 52.786 53.050 -0.092 0.000 0.920 74 N CB 1.435 39.875 38.487 -0.078 0.000 1.148 74 N HN 0.655 nan 8.380 nan 0.000 0.509 75 Q N 1.617 121.319 119.800 -0.163 0.000 2.314 75 Q HA 0.190 4.525 4.340 -0.007 0.000 0.257 75 Q C -0.417 175.320 176.000 -0.438 0.000 0.975 75 Q CA -0.442 55.158 55.803 -0.339 0.000 0.933 75 Q CB 0.958 29.458 28.738 -0.396 0.000 1.195 75 Q HN 0.319 nan 8.270 nan 0.000 0.426 76 R N 4.772 124.998 120.500 -0.457 0.000 2.239 76 R HA 0.267 4.602 4.340 -0.007 0.000 0.332 76 R C -1.445 174.613 176.300 -0.402 0.000 0.988 76 R CA -0.436 55.477 56.100 -0.312 0.000 0.859 76 R CB 0.450 30.645 30.300 -0.175 0.000 1.148 76 R HN 0.481 nan 8.270 nan 0.000 0.482 77 F N 4.271 124.131 119.950 -0.151 0.000 2.390 77 F HA 0.280 4.803 4.527 -0.006 0.000 0.361 77 F C -0.033 175.708 175.800 -0.098 0.000 1.124 77 F CA -0.569 57.336 58.000 -0.159 0.000 1.149 77 F CB 1.543 40.419 39.000 -0.207 0.000 1.160 77 F HN 0.060 nan 8.300 nan 0.000 0.501 78 V N 2.861 122.813 119.914 0.062 0.000 2.376 78 V HA 0.226 4.342 4.120 -0.007 0.000 0.287 78 V C 0.040 176.161 176.094 0.046 0.000 1.015 78 V CA -0.997 61.325 62.300 0.036 0.000 0.834 78 V CB 1.478 33.301 31.823 -0.000 0.000 1.001 78 V HN 0.725 nan 8.190 nan 0.000 0.428 79 T N 3.862 118.444 114.554 0.046 0.000 2.866 79 T HA 0.316 4.662 4.350 -0.007 0.000 0.293 79 T C 1.306 176.028 174.700 0.035 0.000 1.005 79 T CA 1.425 63.551 62.100 0.045 0.000 1.162 79 T CB 0.370 69.257 68.868 0.031 0.000 0.968 79 T HN 1.535 nan 8.240 nan 0.000 0.530 80 G N 1.621 110.446 108.800 0.042 0.000 2.155 80 G HA2 0.019 3.975 3.960 -0.007 0.000 0.257 80 G HA3 0.019 3.975 3.960 -0.007 0.000 0.257 80 G C 0.104 175.021 174.900 0.028 0.000 0.983 80 G CA 0.101 45.222 45.100 0.034 0.000 0.676 80 G HN 1.238 nan 8.290 nan 0.000 0.528 81 A N -1.230 121.607 122.820 0.027 0.000 2.566 81 A HA 0.927 5.243 4.320 -0.007 0.000 0.292 81 A C -0.135 177.454 177.584 0.007 0.000 1.112 81 A CA 0.398 52.443 52.037 0.014 0.000 0.707 81 A CB 1.419 20.422 19.000 0.004 0.000 1.302 81 A HN 1.043 nan 8.150 nan 0.000 0.409 82 S N 0.253 115.950 115.700 -0.005 0.000 2.501 82 S HA 0.818 5.284 4.470 -0.007 0.000 0.301 82 S C -0.154 174.418 174.600 -0.048 0.000 1.096 82 S CA -0.137 58.048 58.200 -0.025 0.000 1.063 82 S CB 1.598 64.795 63.200 -0.005 0.000 1.042 82 S HN 1.181 nan 8.310 nan 0.000 0.494 83 T N -0.330 114.172 114.554 -0.088 0.000 2.916 83 T HA 0.787 5.132 4.350 -0.007 0.000 0.292 83 T C -0.657 173.977 174.700 -0.109 0.000 1.055 83 T CA -0.721 61.319 62.100 -0.100 0.000 1.009 83 T CB 0.725 69.511 68.868 -0.136 0.000 1.118 83 T HN 0.428 nan 8.240 nan 0.000 0.497 84 I N 1.205 121.724 120.570 -0.086 0.000 2.474 84 I HA 0.736 4.902 4.170 -0.007 0.000 0.294 84 I C -0.103 175.966 176.117 -0.079 0.000 1.005 84 I CA -1.028 60.227 61.300 -0.075 0.000 1.113 84 I CB 1.883 39.857 38.000 -0.042 0.000 1.289 84 I HN 1.055 nan 8.210 nan 0.000 0.436 85 A N 5.460 128.235 122.820 -0.075 0.000 2.572 85 A HA 0.669 4.985 4.320 -0.007 0.000 0.295 85 A C -1.214 176.354 177.584 -0.027 0.000 1.072 85 A CA -0.864 51.135 52.037 -0.063 0.000 0.691 85 A CB 1.716 20.659 19.000 -0.094 0.000 1.291 85 A HN 0.482 nan 8.150 nan 0.000 0.404 86 K N 1.062 121.449 120.400 -0.021 0.000 2.322 86 K HA 0.170 4.486 4.320 -0.007 0.000 0.283 86 K C -1.356 175.262 176.600 0.030 0.000 1.042 86 K CA 0.195 56.485 56.287 0.005 0.000 0.958 86 K CB 0.831 33.319 32.500 -0.019 0.000 0.984 86 K HN 0.685 nan 8.250 nan 0.000 0.473 87 Y N 2.558 122.818 120.300 -0.066 0.000 2.454 87 Y HA 0.179 4.725 4.550 -0.007 0.000 0.345 87 Y C -0.113 175.733 175.900 -0.091 0.000 0.970 87 Y CA -0.382 57.676 58.100 -0.071 0.000 1.204 87 Y CB 0.737 39.170 38.460 -0.045 0.000 1.122 87 Y HN 0.425 nan 8.280 nan 0.000 0.514 88 K N 7.415 127.635 120.400 -0.299 0.000 2.292 88 K HA 0.518 4.834 4.320 -0.007 0.000 0.257 88 K C -1.099 175.258 176.600 -0.405 0.000 0.940 88 K CA -0.644 55.488 56.287 -0.258 0.000 0.811 88 K CB 0.841 33.229 32.500 -0.187 0.000 1.120 88 K HN 0.691 nan 8.250 nan 0.000 0.428 89 M N 1.477 120.829 119.600 -0.413 0.000 2.852 89 M HA 0.179 4.654 4.480 -0.007 0.000 0.301 89 M C 1.485 177.490 176.300 -0.491 0.000 1.229 89 M CA -0.691 54.276 55.300 -0.556 0.000 0.832 89 M CB 1.454 33.542 32.600 -0.853 0.000 1.726 89 M HN 0.783 nan 8.290 nan 0.000 0.497 90 S N 0.351 115.787 115.700 -0.440 0.000 2.419 90 S HA -0.119 4.346 4.470 -0.007 0.000 0.233 90 S C 1.061 175.600 174.600 -0.101 0.000 1.016 90 S CA 1.274 59.361 58.200 -0.189 0.000 0.974 90 S CB -0.689 62.488 63.200 -0.038 0.000 0.786 90 S HN 0.677 nan 8.310 nan 0.000 0.492 91 F N -0.048 119.900 119.950 -0.003 0.000 2.653 91 F HA 0.776 5.299 4.527 -0.007 0.000 0.304 91 F C 0.794 176.603 175.800 0.016 0.000 1.092 91 F CA -0.703 57.302 58.000 0.009 0.000 1.279 91 F CB -0.024 38.986 39.000 0.018 0.000 1.044 91 F HN 0.410 nan 8.300 nan 0.000 0.564 92 G N 0.582 109.315 108.800 -0.111 0.000 2.343 92 G HA2 0.409 4.365 3.960 -0.007 0.000 0.289 92 G HA3 0.409 4.365 3.960 -0.007 0.000 0.289 92 G C -2.015 172.841 174.900 -0.072 0.000 1.295 92 G CA -0.434 44.662 45.100 -0.006 0.000 0.869 92 G HN 0.531 nan 8.290 nan 0.000 0.522 93 E N -1.715 118.490 120.200 0.008 0.000 2.430 93 E HA 0.750 5.095 4.350 -0.007 0.000 0.279 93 E C -2.093 174.546 176.600 0.065 0.000 1.003 93 E CA -1.101 55.313 56.400 0.024 0.000 0.801 93 E CB 2.614 32.309 29.700 -0.009 0.000 1.313 93 E HN 1.147 nan 8.360 nan 0.000 0.459 94 L N 0.648 121.926 121.223 0.091 0.000 2.493 94 L HA 0.368 4.704 4.340 -0.007 0.000 0.265 94 L C -1.230 175.675 176.870 0.058 0.000 0.954 94 L CA -0.243 54.636 54.840 0.066 0.000 0.844 94 L CB 2.175 44.268 42.059 0.056 0.000 1.302 94 L HN 0.662 nan 8.230 nan 0.000 0.405 95 E N 4.822 125.039 120.200 0.029 0.000 2.344 95 E HA 0.353 4.699 4.350 -0.007 0.000 0.270 95 E C -1.135 175.463 176.600 -0.002 0.000 1.021 95 E CA -0.060 56.347 56.400 0.013 0.000 0.887 95 E CB 0.899 30.602 29.700 0.004 0.000 0.997 95 E HN 0.463 nan 8.360 nan 0.000 0.429 96 L N 3.197 124.409 121.223 -0.019 0.000 2.346 96 L HA 0.415 4.751 4.340 -0.007 0.000 0.276 96 L C -0.021 176.796 176.870 -0.087 0.000 1.006 96 L CA -0.744 54.062 54.840 -0.058 0.000 0.817 96 L CB 1.701 43.718 42.059 -0.070 0.000 1.272 96 L HN 0.333 nan 8.230 nan 0.000 0.421 97 K N 1.705 122.036 120.400 -0.115 0.000 2.185 97 K HA 0.504 4.820 4.320 -0.007 0.000 0.269 97 K C -1.108 175.336 176.600 -0.260 0.000 0.987 97 K CA -0.336 55.857 56.287 -0.156 0.000 0.865 97 K CB 1.497 33.945 32.500 -0.087 0.000 1.090 97 K HN 0.523 nan 8.250 nan 0.000 0.450 98 T N 2.282 116.705 114.554 -0.219 0.000 2.791 98 T HA 0.250 4.596 4.350 -0.007 0.000 0.288 98 T C -1.019 173.608 174.700 -0.120 0.000 0.999 98 T CA -0.570 61.407 62.100 -0.205 0.000 0.952 98 T CB 1.283 69.921 68.868 -0.383 0.000 0.938 98 T HN 0.420 nan 8.240 nan 0.000 0.444 99 S N 2.944 118.622 115.700 -0.036 0.000 2.498 99 S HA 0.438 4.904 4.470 -0.007 0.000 0.324 99 S C 0.203 174.880 174.600 0.128 0.000 1.071 99 S CA -0.720 57.497 58.200 0.029 0.000 1.113 99 S CB 0.870 64.089 63.200 0.032 0.000 0.976 99 S HN 0.643 nan 8.310 nan 0.000 0.462 100 T N 3.699 118.327 114.554 0.124 0.000 2.799 100 T HA 0.275 4.621 4.350 -0.007 0.000 0.286 100 T C 1.080 175.858 174.700 0.129 0.000 0.973 100 T CA -0.674 61.538 62.100 0.187 0.000 1.035 100 T CB 1.242 70.221 68.868 0.185 0.000 0.932 100 T HN 0.466 nan 8.240 nan 0.000 0.469 101 K N 1.577 122.059 120.400 0.137 0.000 2.168 101 K HA 0.156 4.471 4.320 -0.007 0.000 0.201 101 K C 0.749 177.390 176.600 0.068 0.000 1.049 101 K CA 0.288 56.629 56.287 0.090 0.000 0.974 101 K CB 0.310 32.862 32.500 0.086 0.000 0.792 101 K HN 0.678 nan 8.250 nan 0.000 0.463 102 S N 0.054 115.797 115.700 0.072 0.000 2.537 102 S HA 0.557 5.023 4.470 -0.007 0.000 0.271 102 S C -1.012 173.604 174.600 0.028 0.000 1.148 102 S CA -1.057 57.168 58.200 0.042 0.000 0.868 102 S CB 1.430 64.649 63.200 0.031 0.000 1.115 102 S HN 0.085 nan 8.310 nan 0.000 0.461 103 I N 1.410 121.985 120.570 0.008 0.000 2.533 103 I HA 0.438 4.604 4.170 -0.007 0.000 0.290 103 I C -0.857 175.251 176.117 -0.016 0.000 1.056 103 I CA -0.541 60.748 61.300 -0.018 0.000 1.057 103 I CB 2.336 40.321 38.000 -0.025 0.000 1.240 103 I HN 0.662 nan 8.210 nan 0.000 0.423 104 Q N 4.538 124.324 119.800 -0.023 0.000 2.353 104 Q HA 0.673 5.009 4.340 -0.007 0.000 0.268 104 Q C -1.084 174.904 176.000 -0.021 0.000 1.045 104 Q CA -0.836 54.956 55.803 -0.018 0.000 0.811 104 Q CB 2.765 31.494 28.738 -0.016 0.000 1.305 104 Q HN 0.748 nan 8.270 nan 0.000 0.447 105 S N 1.076 116.768 115.700 -0.012 0.000 2.549 105 S HA 0.672 5.138 4.470 -0.007 0.000 0.280 105 S C -1.340 173.263 174.600 0.004 0.000 1.109 105 S CA -0.910 57.289 58.200 -0.003 0.000 0.905 105 S CB 2.107 65.309 63.200 0.003 0.000 1.081 105 S HN 0.472 nan 8.310 nan 0.000 0.477 106 D N 1.539 121.945 120.400 0.009 0.000 2.616 106 D HA 0.469 5.105 4.640 -0.007 0.000 0.238 106 D C -1.317 174.996 176.300 0.021 0.000 1.354 106 D CA -0.136 53.868 54.000 0.006 0.000 0.970 106 D CB 1.597 42.385 40.800 -0.020 0.000 1.369 106 D HN 0.577 nan 8.370 nan 0.000 0.585 107 L N 2.321 123.588 121.223 0.074 0.000 2.436 107 L HA 0.525 4.861 4.340 -0.007 0.000 0.268 107 L C -0.560 176.416 176.870 0.176 0.000 0.974 107 L CA -0.803 54.145 54.840 0.180 0.000 0.826 107 L CB 2.121 44.348 42.059 0.280 0.000 1.291 107 L HN 0.301 nan 8.230 nan 0.000 0.406 108 D N -0.256 120.218 120.400 0.124 0.000 2.825 108 D HA 0.186 4.821 4.640 -0.007 0.000 0.327 108 D C 0.222 176.297 176.300 -0.374 0.000 1.277 108 D CA -0.662 53.345 54.000 0.012 0.000 0.950 108 D CB 0.589 41.385 40.800 -0.007 0.000 1.438 108 D HN 0.427 nan 8.370 nan 0.000 0.526 109 E N -0.028 119.882 120.200 -0.483 0.000 2.482 109 E HA -0.103 4.242 4.350 -0.007 0.000 0.196 109 E C 0.478 176.906 176.600 -0.286 0.000 1.047 109 E CA 1.007 56.970 56.400 -0.728 0.000 0.869 109 E CB -0.213 29.317 29.700 -0.284 0.000 0.836 109 E HN 0.704 nan 8.360 nan 0.000 0.520 110 E N 0.971 121.073 120.200 -0.162 0.000 2.290 110 E HA 0.097 4.442 4.350 -0.007 0.000 0.197 110 E C 0.382 176.918 176.600 -0.107 0.000 0.948 110 E CA 0.429 56.776 56.400 -0.088 0.000 0.895 110 E CB 0.383 30.040 29.700 -0.073 0.000 0.865 110 E HN 0.314 nan 8.360 nan 0.000 0.486 111 K N -0.660 119.614 120.400 -0.209 0.000 2.625 111 K HA 0.638 4.954 4.320 -0.007 0.000 0.284 111 K C -0.744 175.411 176.600 -0.742 0.000 0.984 111 K CA -0.968 55.028 56.287 -0.486 0.000 0.865 111 K CB 1.799 34.117 32.500 -0.303 0.000 1.468 111 K HN 0.026 nan 8.250 nan 0.000 0.407 112 G N 0.441 108.502 108.800 -1.233 0.000 2.576 112 G HA2 0.599 4.555 3.960 -0.007 0.000 0.290 112 G HA3 0.599 4.555 3.960 -0.007 0.000 0.290 112 G C -2.017 172.606 174.900 -0.462 0.000 1.442 112 G CA -0.944 43.711 45.100 -0.741 0.000 0.792 112 G HN 0.643 nan 8.290 nan 0.000 0.491 113 R N 0.010 120.424 120.500 -0.145 0.000 2.548 113 R HA 0.636 4.972 4.340 -0.007 0.000 0.280 113 R C -1.626 174.671 176.300 -0.005 0.000 1.061 113 R CA -0.730 55.331 56.100 -0.065 0.000 0.915 113 R CB 1.591 31.842 30.300 -0.081 0.000 1.210 113 R HN 0.467 nan 8.270 nan 0.000 0.442 114 I N 2.061 122.631 120.570 0.001 0.000 2.466 114 I HA 0.302 4.467 4.170 -0.007 0.000 0.289 114 I C -0.488 175.598 176.117 -0.051 0.000 1.026 114 I CA -0.713 60.575 61.300 -0.019 0.000 1.078 114 I CB 2.236 40.227 38.000 -0.015 0.000 1.249 114 I HN 0.433 nan 8.210 nan 0.000 0.429 115 S N 7.089 122.756 115.700 -0.055 0.000 2.519 115 S HA 0.737 5.203 4.470 -0.007 0.000 0.309 115 S C -0.825 173.739 174.600 -0.060 0.000 1.100 115 S CA -0.439 57.729 58.200 -0.053 0.000 1.059 115 S CB 0.763 63.942 63.200 -0.035 0.000 1.008 115 S HN 0.440 nan 8.310 nan 0.000 0.478 116 I N 3.525 124.059 120.570 -0.060 0.000 2.466 116 I HA 0.553 4.719 4.170 -0.007 0.000 0.289 116 I C -0.147 176.043 176.117 0.120 0.000 1.026 116 I CA -0.874 60.397 61.300 -0.047 0.000 1.078 116 I CB 1.920 39.731 38.000 -0.315 0.000 1.249 116 I HN 0.675 nan 8.210 nan 0.000 0.429 117 A N 7.011 129.911 122.820 0.134 0.000 2.276 117 A HA 0.828 5.144 4.320 -0.007 0.000 0.316 117 A C -1.100 176.648 177.584 0.273 0.000 1.229 117 A CA -0.271 51.855 52.037 0.147 0.000 0.851 117 A CB 0.399 19.443 19.000 0.074 0.000 1.165 117 A HN 0.744 nan 8.150 nan 0.000 0.513 118 Y N -0.479 119.880 120.300 0.098 0.000 2.624 118 Y HA 0.709 5.255 4.550 -0.007 0.000 0.334 118 Y C -1.539 174.445 175.900 0.140 0.000 1.155 118 Y CA -1.532 56.641 58.100 0.123 0.000 1.046 118 Y CB 1.095 39.673 38.460 0.196 0.000 1.316 118 Y HN 0.412 nan 8.280 nan 0.000 0.457 119 D N 2.856 123.383 120.400 0.212 0.000 2.256 119 D HA 0.476 5.112 4.640 -0.007 0.000 0.246 119 D C -0.522 175.810 176.300 0.054 0.000 1.042 119 D CA -0.279 53.797 54.000 0.126 0.000 0.841 119 D CB 1.835 42.708 40.800 0.122 0.000 1.223 119 D HN 0.455 nan 8.370 nan 0.000 0.470 120 M N 1.730 121.332 119.600 0.004 0.000 2.578 120 M HA 0.437 4.913 4.480 -0.007 0.000 0.321 120 M C -0.141 175.948 176.300 -0.350 0.000 1.182 120 M CA -0.542 54.653 55.300 -0.175 0.000 0.965 120 M CB 1.734 34.283 32.600 -0.084 0.000 1.694 120 M HN 0.543 nan 8.290 nan 0.000 0.461 121 H N -1.309 117.662 119.070 -0.165 0.000 3.005 121 H HA 0.358 4.910 4.556 -0.007 0.000 0.311 121 H C -0.755 174.463 175.328 -0.185 0.000 1.366 121 H CA -0.741 55.122 56.048 -0.307 0.000 1.210 121 H CB 0.758 30.358 29.762 -0.271 0.000 1.894 121 H HN 0.275 nan 8.280 nan 0.000 0.520 122 V N 1.045 120.954 119.914 -0.007 0.000 2.535 122 V HA 0.054 4.169 4.120 -0.007 0.000 0.246 122 V C 1.828 177.950 176.094 0.046 0.000 1.045 122 V CA 1.527 63.834 62.300 0.012 0.000 1.058 122 V CB -0.942 30.872 31.823 -0.016 0.000 0.689 122 V HN 1.132 nan 8.190 nan 0.000 0.461 129 L N 2.017 123.291 121.223 0.084 0.000 2.290 129 L HA 0.646 4.982 4.340 -0.007 0.000 0.284 129 L C -0.790 175.988 176.870 -0.154 0.000 1.078 129 L CA 0.262 55.113 54.840 0.019 0.000 0.815 129 L CB 0.412 42.466 42.059 -0.008 0.000 1.162 129 L HN 0.516 nan 8.230 nan 0.000 0.435 130 H N 3.001 121.873 119.070 -0.330 0.000 2.538 130 H HA 0.595 5.147 4.556 -0.007 0.000 0.353 130 H C -0.902 174.208 175.328 -0.363 0.000 1.109 130 H CA -0.689 55.079 56.048 -0.466 0.000 1.192 130 H CB 1.475 30.599 29.762 -1.064 0.000 1.555 130 H HN 0.646 nan 8.280 nan 0.000 0.518 131 N N 2.908 121.552 118.700 -0.094 0.000 2.531 131 N HA 0.213 4.948 4.740 -0.007 0.000 0.268 131 N C -1.158 174.354 175.510 0.004 0.000 1.023 131 N CA -0.405 52.627 53.050 -0.030 0.000 0.896 131 N CB 2.205 40.672 38.487 -0.033 0.000 1.233 131 N HN 0.500 nan 8.380 nan 0.000 0.512 132 M N 1.699 121.338 119.600 0.064 0.000 2.294 132 M HA 0.361 4.837 4.480 -0.007 0.000 0.335 132 M C -1.046 175.237 176.300 -0.030 0.000 1.079 132 M CA -0.076 55.254 55.300 0.050 0.000 0.982 132 M CB 1.111 33.808 32.600 0.162 0.000 1.651 132 M HN 0.178 nan 8.290 nan 0.000 0.437 133 T N 6.329 120.833 114.554 -0.084 0.000 2.809 133 T HA 0.550 4.896 4.350 -0.007 0.000 0.284 133 T C -0.539 174.067 174.700 -0.157 0.000 0.992 133 T CA -0.428 61.609 62.100 -0.105 0.000 0.957 133 T CB 0.721 69.529 68.868 -0.101 0.000 0.942 133 T HN 0.573 nan 8.240 nan 0.000 0.439 134 I N 4.114 124.619 120.570 -0.107 0.000 2.330 134 I HA 0.411 4.577 4.170 -0.007 0.000 0.289 134 I C 0.636 176.739 176.117 -0.024 0.000 1.001 134 I CA -0.570 60.672 61.300 -0.097 0.000 1.193 134 I CB 1.385 39.370 38.000 -0.025 0.000 1.345 134 I HN 0.648 nan 8.210 nan 0.000 0.461 135 T N 2.872 117.408 114.554 -0.030 0.000 2.908 135 T HA 0.761 5.107 4.350 -0.007 0.000 0.290 135 T C -0.792 173.961 174.700 0.088 0.000 1.034 135 T CA -0.727 61.368 62.100 -0.008 0.000 1.010 135 T CB 1.951 70.803 68.868 -0.026 0.000 1.068 135 T HN 0.513 nan 8.240 nan 0.000 0.481 136 Y N -1.534 118.753 120.300 -0.022 0.000 2.638 136 Y HA 0.827 5.373 4.550 -0.006 0.000 0.335 136 Y C -1.222 174.660 175.900 -0.030 0.000 1.155 136 Y CA -1.258 56.828 58.100 -0.024 0.000 1.046 136 Y CB 1.434 39.890 38.460 -0.007 0.000 1.303 136 Y HN 0.740 nan 8.280 nan 0.000 0.460 137 E N 0.801 121.068 120.200 0.111 0.000 2.272 137 E HA 0.444 4.790 4.350 -0.007 0.000 0.269 137 E C -0.577 176.094 176.600 0.120 0.000 0.877 137 E CA -1.241 55.176 56.400 0.028 0.000 0.755 137 E CB 2.305 31.991 29.700 -0.022 0.000 1.192 137 E HN 1.076 nan 8.360 nan 0.000 0.422 138 G N 1.028 109.880 108.800 0.086 0.000 2.414 138 G HA2 0.412 4.368 3.960 -0.007 0.000 0.236 138 G HA3 0.412 4.368 3.960 -0.007 0.000 0.236 138 G C 0.299 175.217 174.900 0.030 0.000 1.293 138 G CA 0.613 45.749 45.100 0.060 0.000 0.869 138 G HN 0.702 nan 8.290 nan 0.000 0.556 139 G N 0.586 109.400 108.800 0.023 0.000 2.770 139 G HA2 0.390 4.345 3.960 -0.007 0.000 0.686 139 G HA3 0.390 4.345 3.960 -0.007 0.000 0.686 139 G C 0.082 174.981 174.900 -0.002 0.000 1.180 139 G CA -0.051 45.056 45.100 0.010 0.000 0.767 139 G HN 2.026 nan 8.290 nan 0.000 0.646 140 T N 0.000 114.551 114.554 -0.005 0.000 3.816 140 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 140 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 140 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658