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 3kio_1_B DATA FIRST_RESID 10 DATA SEQUENCE LAARQLVFLL PEHLKDXXXX XKKSSLLFVK LANPHSGEGA TYLIDXCLQQ DATA SEQUENCE LFEIKVFKEK HHSWFINQSV QSGGLLHFAT PXDPLFLLLH YLLXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXEVNS KKYYKYSSEK DATA SEQUENCE TLKWLEKKVN QTVVALKANN VNXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLKT GKKNSKXTAA QKA 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.876 176.870 0.010 0.000 1.165 10 L CA 0.000 54.844 54.840 0.007 0.000 0.813 10 L CB 0.000 42.063 42.059 0.007 0.000 0.961 11 A N 0.974 123.799 122.820 0.009 0.000 0.737 11 A HA 0.505 4.816 4.320 -0.015 0.000 0.183 11 A C -0.065 177.525 177.584 0.009 0.000 0.830 11 A CA -0.049 51.994 52.037 0.010 0.000 0.475 11 A CB -0.454 18.556 19.000 0.016 0.000 0.416 11 A HN 1.045 nan 8.150 nan 0.000 0.326 12 A N 3.162 125.984 122.820 0.003 0.000 2.524 12 A HA 0.427 4.738 4.320 -0.015 0.000 0.271 12 A C 0.912 178.495 177.584 -0.001 0.000 1.097 12 A CA 0.970 53.007 52.037 -0.001 0.000 0.791 12 A CB -0.318 18.679 19.000 -0.006 0.000 1.028 12 A HN 1.508 nan 8.150 nan 0.000 0.518 13 R N 2.538 123.038 120.500 0.001 0.000 2.538 13 R HA -0.038 4.293 4.340 -0.015 0.000 0.273 13 R C -0.378 175.913 176.300 -0.015 0.000 0.967 13 R CA 1.041 57.143 56.100 0.003 0.000 1.101 13 R CB 0.158 30.459 30.300 0.002 0.000 0.908 13 R HN 0.791 nan 8.270 nan 0.000 0.411 14 Q N 4.491 124.282 119.800 -0.015 0.000 2.331 14 Q HA 0.345 4.676 4.340 -0.015 0.000 0.267 14 Q C -0.870 175.073 176.000 -0.096 0.000 1.006 14 Q CA -0.721 55.049 55.803 -0.055 0.000 0.818 14 Q CB 2.215 30.921 28.738 -0.054 0.000 1.276 14 Q HN 0.510 nan 8.270 nan 0.000 0.450 15 L N 2.438 123.570 121.223 -0.152 0.000 2.275 15 L HA 0.469 4.800 4.340 -0.015 0.000 0.288 15 L C -0.258 176.439 176.870 -0.289 0.000 1.046 15 L CA -0.991 53.678 54.840 -0.285 0.000 0.805 15 L CB 1.428 43.259 42.059 -0.380 0.000 1.193 15 L HN 0.363 nan 8.230 nan 0.000 0.426 16 V N 4.307 124.010 119.914 -0.351 0.000 2.350 16 V HA 0.459 4.571 4.120 -0.015 0.000 0.276 16 V C -0.884 175.028 176.094 -0.303 0.000 1.028 16 V CA -0.067 62.008 62.300 -0.375 0.000 0.860 16 V CB 0.897 32.296 31.823 -0.707 0.000 0.990 16 V HN 0.465 nan 8.190 nan 0.000 0.453 17 F N 5.495 125.318 119.950 -0.212 0.000 2.492 17 F HA 0.674 5.192 4.527 -0.016 0.000 0.327 17 F C -0.035 175.657 175.800 -0.180 0.000 1.079 17 F CA -0.786 57.123 58.000 -0.152 0.000 0.967 17 F CB 2.195 41.125 39.000 -0.118 0.000 1.169 17 F HN 0.365 nan 8.300 nan 0.000 0.472 18 L N 4.856 126.131 121.223 0.087 0.000 2.287 18 L HA 0.485 4.817 4.340 -0.015 0.000 0.287 18 L C -1.259 175.648 176.870 0.061 0.000 1.022 18 L CA -0.759 54.082 54.840 0.001 0.000 0.814 18 L CB 1.280 43.262 42.059 -0.129 0.000 1.217 18 L HN 0.322 nan 8.230 nan 0.000 0.420 19 L N 4.696 125.896 121.223 -0.038 0.000 2.354 19 L HA 0.652 4.983 4.340 -0.015 0.000 0.269 19 L C -2.061 174.692 176.870 -0.195 0.000 1.005 19 L CA -1.857 52.888 54.840 -0.158 0.000 0.819 19 L CB 1.316 43.240 42.059 -0.226 0.000 1.311 19 L HN 0.310 nan 8.230 nan 0.000 0.423 20 P HA 0.097 nan 4.420 nan 0.000 0.264 20 P C 0.444 177.534 177.300 -0.350 0.000 1.183 20 P CA -0.008 62.895 63.100 -0.327 0.000 0.763 20 P CB 0.549 31.926 31.700 -0.538 0.000 0.807 21 E N 1.450 121.543 120.200 -0.179 0.000 2.147 21 E HA -0.293 4.048 4.350 -0.015 0.000 0.199 21 E C 1.676 178.208 176.600 -0.113 0.000 1.005 21 E CA 1.407 57.745 56.400 -0.104 0.000 0.810 21 E CB -0.301 29.393 29.700 -0.009 0.000 0.736 21 E HN 0.702 nan 8.360 nan 0.000 0.460 22 H N 0.272 119.327 119.070 -0.026 0.000 2.495 22 H HA 0.008 4.555 4.556 -0.015 0.000 0.287 22 H C 2.107 177.418 175.328 -0.028 0.000 1.033 22 H CA 0.517 56.556 56.048 -0.014 0.000 1.307 22 H CB -0.382 29.386 29.762 0.011 0.000 1.401 22 H HN 0.159 nan 8.280 nan 0.000 0.555 23 L N 1.099 122.158 121.223 -0.273 0.000 2.187 23 L HA -0.172 4.160 4.340 -0.015 0.000 0.213 23 L C 3.073 179.902 176.870 -0.069 0.000 1.100 23 L CA 1.838 56.594 54.840 -0.140 0.000 0.765 23 L CB -0.636 41.255 42.059 -0.280 0.000 0.904 23 L HN 0.426 nan 8.230 nan 0.000 0.437 24 K N -0.264 120.092 120.400 -0.072 0.000 2.515 24 K HA -0.077 4.235 4.320 -0.015 0.000 0.196 24 K C 0.598 177.192 176.600 -0.011 0.000 1.038 24 K CA 1.116 57.377 56.287 -0.044 0.000 0.967 24 K CB -0.929 31.543 32.500 -0.046 0.000 0.780 24 K HN 0.295 nan 8.250 nan 0.000 0.483 32 K N 0.472 120.873 120.400 0.002 0.000 2.359 32 K HA 0.882 5.193 4.320 -0.015 0.000 0.261 32 K C 1.048 177.649 176.600 0.001 0.000 1.050 32 K CA 0.550 56.837 56.287 0.001 0.000 1.053 32 K CB -0.407 32.094 32.500 0.002 0.000 1.492 32 K HN 1.758 nan 8.250 nan 0.000 0.640 33 S N -0.579 115.122 115.700 0.001 0.000 2.642 33 S HA 0.408 4.869 4.470 -0.015 0.000 0.308 33 S C 1.225 175.823 174.600 -0.003 0.000 1.255 33 S CA 0.700 58.899 58.200 -0.001 0.000 1.057 33 S CB -0.906 62.295 63.200 0.002 0.000 0.785 33 S HN 1.595 nan 8.310 nan 0.000 0.500 34 S N 2.556 118.250 115.700 -0.009 0.000 2.641 34 S HA 0.536 4.997 4.470 -0.015 0.000 0.239 34 S C 0.660 175.247 174.600 -0.022 0.000 1.081 34 S CA 0.103 58.297 58.200 -0.009 0.000 0.904 34 S CB 0.006 63.205 63.200 -0.003 0.000 0.803 34 S HN 0.658 nan 8.310 nan 0.000 0.510 35 L N 2.338 123.532 121.223 -0.049 0.000 2.343 35 L HA 0.628 4.959 4.340 -0.015 0.000 0.275 35 L C -0.778 176.021 176.870 -0.119 0.000 1.056 35 L CA -0.756 54.020 54.840 -0.106 0.000 0.804 35 L CB 1.608 43.560 42.059 -0.179 0.000 1.203 35 L HN 0.243 nan 8.230 nan 0.000 0.440 36 L N 2.526 123.647 121.223 -0.170 0.000 2.464 36 L HA 0.504 4.835 4.340 -0.015 0.000 0.266 36 L C -1.050 175.706 176.870 -0.189 0.000 0.965 36 L CA -0.208 54.571 54.840 -0.102 0.000 0.833 36 L CB 2.197 44.248 42.059 -0.014 0.000 1.296 36 L HN 0.355 nan 8.230 nan 0.000 0.405 37 F N 3.353 123.332 119.950 0.048 0.000 2.404 37 F HA 0.639 5.157 4.527 -0.016 0.000 0.339 37 F C 0.329 176.186 175.800 0.095 0.000 1.105 37 F CA -0.386 57.659 58.000 0.076 0.000 1.087 37 F CB 1.832 40.866 39.000 0.056 0.000 1.143 37 F HN 0.137 nan 8.300 nan 0.000 0.491 38 V N 4.481 124.585 119.914 0.317 0.000 2.924 38 V HA 0.344 4.455 4.120 -0.015 0.000 0.300 38 V C -1.166 175.093 176.094 0.276 0.000 1.227 38 V CA -0.938 61.502 62.300 0.235 0.000 0.954 38 V CB 1.905 33.822 31.823 0.157 0.000 1.055 38 V HN 0.771 nan 8.190 nan 0.000 0.429 39 K N 4.395 124.929 120.400 0.222 0.000 2.185 39 K HA 0.866 5.177 4.320 -0.015 0.000 0.271 39 K C -0.634 176.084 176.600 0.198 0.000 1.013 39 K CA 0.280 56.711 56.287 0.240 0.000 0.943 39 K CB 1.409 34.011 32.500 0.170 0.000 0.998 39 K HN 1.121 nan 8.250 nan 0.000 0.468 40 L N 0.536 121.898 121.223 0.233 0.000 2.510 40 L HA 0.786 5.117 4.340 -0.015 0.000 0.252 40 L C -0.657 176.278 176.870 0.107 0.000 1.091 40 L CA -0.722 54.173 54.840 0.092 0.000 0.888 40 L CB 0.735 42.744 42.059 -0.083 0.000 1.507 40 L HN 0.811 nan 8.230 nan 0.000 0.407 41 A N 1.382 124.224 122.820 0.037 0.000 2.544 41 A HA 0.549 4.860 4.320 -0.015 0.000 0.301 41 A C 0.716 178.349 177.584 0.081 0.000 1.368 41 A CA 0.439 52.510 52.037 0.056 0.000 1.045 41 A CB -1.727 17.288 19.000 0.025 0.000 1.129 41 A HN 2.450 nan 8.150 nan 0.000 0.540 42 N N 4.591 123.387 118.700 0.160 0.000 2.434 42 N HA 0.402 5.133 4.740 -0.015 0.000 0.268 42 N C -2.277 173.326 175.510 0.156 0.000 1.256 42 N CA -0.945 52.232 53.050 0.212 0.000 0.914 42 N CB -0.470 38.154 38.487 0.228 0.000 1.088 42 N HN 0.507 nan 8.380 nan 0.000 0.478 43 P HA -0.025 nan 4.420 nan 0.000 0.273 43 P C 0.591 178.020 177.300 0.214 0.000 1.252 43 P CA 0.449 63.634 63.100 0.142 0.000 0.809 43 P CB 0.214 32.000 31.700 0.143 0.000 1.017 44 H N -0.238 118.869 119.070 0.062 0.000 2.862 44 H HA -0.311 4.237 4.556 -0.013 0.000 0.290 44 H C 1.125 176.481 175.328 0.045 0.000 1.211 44 H CA 1.563 57.644 56.048 0.054 0.000 1.140 44 H CB -1.442 28.356 29.762 0.061 0.000 1.341 44 H HN 0.648 nan 8.280 nan 0.000 0.392 45 S N -2.815 112.926 115.700 0.068 0.000 1.620 45 S HA -0.333 4.128 4.470 -0.015 0.000 0.239 45 S C 2.871 177.525 174.600 0.090 0.000 0.823 45 S CA 2.356 60.588 58.200 0.053 0.000 1.359 45 S CB -2.339 60.874 63.200 0.021 0.000 1.678 45 S HN 1.750 nan 8.310 nan 0.000 0.521 46 G N 1.067 109.950 108.800 0.138 0.000 3.824 46 G HA2 -0.084 3.867 3.960 -0.015 0.000 0.280 46 G HA3 -0.084 3.867 3.960 -0.015 0.000 0.280 46 G C 0.675 175.632 174.900 0.095 0.000 0.963 46 G CA 2.350 47.523 45.100 0.122 0.000 0.865 46 G HN 2.419 nan 8.290 nan 0.000 1.379 47 E N -0.775 119.486 120.200 0.101 0.000 5.642 47 E HA 0.262 4.603 4.350 -0.015 0.000 0.186 47 E C 0.064 176.717 176.600 0.090 0.000 1.588 47 E CA 2.045 58.497 56.400 0.087 0.000 1.263 47 E CB -1.459 28.278 29.700 0.062 0.000 1.005 47 E HN 2.446 nan 8.360 nan 0.000 0.322 48 G N 1.539 110.407 108.800 0.114 0.000 2.499 48 G HA2 0.565 4.516 3.960 -0.015 0.000 0.474 48 G HA3 0.565 4.516 3.960 -0.015 0.000 0.474 48 G C -0.301 174.675 174.900 0.127 0.000 1.044 48 G CA -0.087 45.077 45.100 0.108 0.000 1.316 48 G HN 1.542 nan 8.290 nan 0.000 0.617 49 A N 1.054 123.984 122.820 0.183 0.000 2.555 49 A HA 0.918 5.230 4.320 -0.015 0.000 0.297 49 A C 0.088 177.795 177.584 0.204 0.000 1.060 49 A CA 0.104 52.239 52.037 0.164 0.000 0.710 49 A CB 1.194 20.320 19.000 0.209 0.000 1.282 49 A HN 1.265 nan 8.150 nan 0.000 0.399 50 T N 1.330 115.918 114.554 0.056 0.000 2.882 50 T HA 0.621 4.962 4.350 -0.015 0.000 0.287 50 T C -0.970 173.696 174.700 -0.057 0.000 1.014 50 T CA 0.535 62.719 62.100 0.140 0.000 1.049 50 T CB 0.204 69.179 68.868 0.179 0.000 1.001 50 T HN 0.440 nan 8.240 nan 0.000 0.525 51 Y N 0.043 120.504 120.300 0.269 0.000 2.480 51 Y HA 0.480 5.024 4.550 -0.011 0.000 0.329 51 Y C -0.848 175.175 175.900 0.204 0.000 1.127 51 Y CA -1.177 57.065 58.100 0.236 0.000 1.037 51 Y CB 1.516 40.071 38.460 0.160 0.000 1.320 51 Y HN 0.478 nan 8.280 nan 0.000 0.446 52 L N 4.492 125.898 121.223 0.305 0.000 2.282 52 L HA 0.916 5.247 4.340 -0.015 0.000 0.288 52 L C -0.564 176.413 176.870 0.179 0.000 1.033 52 L CA -0.401 54.465 54.840 0.044 0.000 0.807 52 L CB 0.716 42.699 42.059 -0.126 0.000 1.209 52 L HN 0.621 nan 8.230 nan 0.000 0.423 53 I N 3.139 123.741 120.570 0.053 0.000 2.406 53 I HA 0.549 4.710 4.170 -0.015 0.000 0.290 53 I C -0.331 175.816 176.117 0.050 0.000 0.999 53 I CA -0.748 60.589 61.300 0.061 0.000 1.124 53 I CB 1.331 39.347 38.000 0.027 0.000 1.289 53 I HN 0.731 nan 8.210 nan 0.000 0.441 57 L N 1.321 122.544 121.223 -0.001 0.000 2.939 57 L HA -0.166 4.165 4.340 -0.015 0.000 0.705 57 L C 0.909 177.761 176.870 -0.030 0.000 1.098 57 L CA 1.515 56.346 54.840 -0.014 0.000 1.347 57 L CB -2.063 39.987 42.059 -0.016 0.000 1.956 57 L HN 0.847 nan 8.230 nan 0.000 0.922 58 Q N -0.151 119.625 119.800 -0.039 0.000 1.572 58 Q HA -0.320 4.011 4.340 -0.015 0.000 0.313 58 Q C 0.812 176.710 176.000 -0.170 0.000 0.814 58 Q CA 1.789 57.541 55.803 -0.084 0.000 0.934 58 Q CB -0.806 27.884 28.738 -0.080 0.000 2.753 58 Q HN 0.711 nan 8.270 nan 0.000 0.595 59 Q N 0.653 120.320 119.800 -0.221 0.000 2.435 59 Q HA -0.171 4.161 4.340 -0.015 0.000 0.312 59 Q C -0.201 175.241 176.000 -0.930 0.000 1.333 59 Q CA 0.543 56.095 55.803 -0.420 0.000 0.883 59 Q CB -1.681 26.901 28.738 -0.259 0.000 1.170 59 Q HN 0.364 nan 8.270 nan 0.000 0.443 60 L N 0.442 121.352 121.223 -0.521 0.000 2.581 60 L HA 0.060 4.391 4.340 -0.015 0.000 0.299 60 L C -0.382 176.146 176.870 -0.571 0.000 1.261 60 L CA 1.554 56.162 54.840 -0.388 0.000 0.866 60 L CB 0.225 42.204 42.059 -0.133 0.000 1.113 60 L HN 0.151 nan 8.230 nan 0.000 0.514 61 F N 2.689 122.734 119.950 0.158 0.000 2.556 61 F HA 0.399 4.918 4.527 -0.013 0.000 0.314 61 F C -0.026 175.924 175.800 0.250 0.000 1.106 61 F CA -0.793 57.304 58.000 0.162 0.000 0.911 61 F CB 1.445 40.496 39.000 0.084 0.000 1.190 61 F HN 0.490 nan 8.300 nan 0.000 0.448 62 E N 4.939 125.379 120.200 0.401 0.000 2.113 62 E HA 0.441 4.782 4.350 -0.015 0.000 0.273 62 E C -1.000 175.728 176.600 0.214 0.000 0.924 62 E CA -0.506 56.023 56.400 0.214 0.000 0.764 62 E CB 0.798 30.653 29.700 0.259 0.000 1.104 62 E HN 0.644 nan 8.360 nan 0.000 0.406 63 I N 1.682 122.318 120.570 0.111 0.000 2.291 63 I HA 0.446 4.607 4.170 -0.015 0.000 0.290 63 I C -0.079 176.138 176.117 0.166 0.000 1.050 63 I CA -0.721 60.741 61.300 0.270 0.000 1.245 63 I CB 0.446 38.710 38.000 0.439 0.000 1.405 63 I HN 0.278 nan 8.210 nan 0.000 0.478 64 K N 5.732 126.264 120.400 0.220 0.000 2.156 64 K HA 0.801 5.112 4.320 -0.015 0.000 0.254 64 K C -0.488 176.201 176.600 0.149 0.000 0.950 64 K CA -0.543 55.804 56.287 0.100 0.000 0.849 64 K CB 2.066 34.558 32.500 -0.014 0.000 1.100 64 K HN 0.678 nan 8.250 nan 0.000 0.434 65 V N -0.923 118.992 119.914 0.001 0.000 2.513 65 V HA 0.781 4.892 4.120 -0.015 0.000 0.299 65 V C -0.321 175.807 176.094 0.057 0.000 1.035 65 V CA -1.089 61.158 62.300 -0.087 0.000 0.889 65 V CB 1.003 32.569 31.823 -0.429 0.000 0.988 65 V HN 0.789 nan 8.190 nan 0.000 0.440 66 F N 6.336 126.319 119.950 0.056 0.000 2.424 66 F HA 0.688 5.206 4.527 -0.015 0.000 0.356 66 F C 0.253 176.046 175.800 -0.011 0.000 1.110 66 F CA -0.479 57.562 58.000 0.069 0.000 1.161 66 F CB 0.749 39.894 39.000 0.241 0.000 1.115 66 F HN 0.762 nan 8.300 nan 0.000 0.507 67 K N 6.363 126.325 120.400 -0.730 0.000 2.687 67 K HA 0.290 4.601 4.320 -0.015 0.000 0.249 67 K C -1.717 174.492 176.600 -0.652 0.000 0.994 67 K CA -0.540 55.362 56.287 -0.641 0.000 0.913 67 K CB 1.542 33.855 32.500 -0.312 0.000 1.202 67 K HN 0.846 nan 8.250 nan 0.000 0.460 68 E N 0.802 120.596 120.200 -0.677 0.000 2.263 68 E HA 0.543 4.884 4.350 -0.015 0.000 0.264 68 E C -0.407 175.996 176.600 -0.328 0.000 0.923 68 E CA -1.140 55.029 56.400 -0.385 0.000 0.802 68 E CB 1.125 30.683 29.700 -0.238 0.000 1.228 68 E HN 0.544 nan 8.360 nan 0.000 0.417 69 K N 1.761 121.925 120.400 -0.394 0.000 2.448 69 K HA 0.039 4.350 4.320 -0.015 0.000 0.278 69 K C 0.092 176.265 176.600 -0.713 0.000 1.009 69 K CA 0.461 56.358 56.287 -0.649 0.000 0.995 69 K CB -0.697 31.307 32.500 -0.827 0.000 0.917 69 K HN 0.761 nan 8.250 nan 0.000 0.481 70 H N 0.636 119.546 119.070 -0.266 0.000 2.904 70 H HA -0.115 4.432 4.556 -0.014 0.000 0.333 70 H C -0.702 174.345 175.328 -0.469 0.000 1.271 70 H CA 0.895 56.766 56.048 -0.296 0.000 1.183 70 H CB -2.242 27.362 29.762 -0.264 0.000 1.519 70 H HN 0.822 nan 8.280 nan 0.000 0.441 71 H N -0.088 118.917 119.070 -0.109 0.000 2.806 71 H HA 0.649 5.196 4.556 -0.015 0.000 0.367 71 H C 0.269 175.462 175.328 -0.226 0.000 1.136 71 H CA 0.001 55.932 56.048 -0.195 0.000 1.178 71 H CB 2.440 32.051 29.762 -0.252 0.000 1.718 71 H HN 0.439 nan 8.280 nan 0.000 0.540 72 S N 0.979 116.593 115.700 -0.143 0.000 2.638 72 S HA 0.574 5.035 4.470 -0.015 0.000 0.274 72 S C -1.558 172.880 174.600 -0.271 0.000 1.157 72 S CA -1.010 57.095 58.200 -0.160 0.000 0.826 72 S CB 1.931 65.112 63.200 -0.032 0.000 1.139 72 S HN 0.516 nan 8.310 nan 0.000 0.474 73 W N 0.656 121.964 121.300 0.015 0.000 2.529 73 W HA 0.654 5.305 4.660 -0.015 0.000 0.321 73 W C -1.033 175.592 176.519 0.176 0.000 1.047 73 W CA -0.746 56.619 57.345 0.033 0.000 1.216 73 W CB 1.271 30.765 29.460 0.058 0.000 1.357 73 W HN 0.435 nan 8.180 nan 0.000 0.489 74 F N 4.498 124.630 119.950 0.303 0.000 2.411 74 F HA 0.447 4.965 4.527 -0.015 0.000 0.355 74 F C 0.224 176.129 175.800 0.176 0.000 1.117 74 F CA -1.765 56.348 58.000 0.188 0.000 1.139 74 F CB 0.417 39.491 39.000 0.123 0.000 1.120 74 F HN 0.029 nan 8.300 nan 0.000 0.493 75 I N 5.132 125.868 120.570 0.276 0.000 2.448 75 I HA 0.194 4.355 4.170 -0.015 0.000 0.281 75 I C 0.092 176.238 176.117 0.049 0.000 1.027 75 I CA -0.487 60.875 61.300 0.104 0.000 1.111 75 I CB 0.910 38.918 38.000 0.013 0.000 1.236 75 I HN 0.561 nan 8.210 nan 0.000 0.452 76 N N 3.743 122.464 118.700 0.036 0.000 1.170 76 N HA -0.249 4.482 4.740 -0.015 0.000 0.121 76 N C 0.156 175.652 175.510 -0.024 0.000 0.786 76 N CA 1.043 54.095 53.050 0.005 0.000 0.876 76 N CB -0.352 38.128 38.487 -0.011 0.000 1.094 76 N HN 0.561 nan 8.380 nan 0.000 0.586 77 Q N 1.637 121.411 119.800 -0.043 0.000 3.207 77 Q HA 0.369 4.700 4.340 -0.015 0.000 0.335 77 Q C -0.197 175.750 176.000 -0.089 0.000 1.374 77 Q CA 0.077 55.831 55.803 -0.081 0.000 1.023 77 Q CB -0.523 28.178 28.738 -0.061 0.000 1.576 77 Q HN 0.560 nan 8.270 nan 0.000 0.515 78 S N -2.222 113.420 115.700 -0.097 0.000 2.595 78 S HA 0.548 5.009 4.470 -0.015 0.000 0.270 78 S C -1.529 173.085 174.600 0.022 0.000 1.145 78 S CA -0.852 57.316 58.200 -0.053 0.000 0.825 78 S CB 1.877 65.075 63.200 -0.003 0.000 1.107 78 S HN 0.063 nan 8.310 nan 0.000 0.461 79 V N 1.635 121.609 119.914 0.100 0.000 2.540 79 V HA 0.828 4.939 4.120 -0.015 0.000 0.302 79 V C -0.977 175.254 176.094 0.229 0.000 1.035 79 V CA -0.165 62.315 62.300 0.301 0.000 0.873 79 V CB 1.618 33.662 31.823 0.368 0.000 0.992 79 V HN 1.172 nan 8.190 nan 0.000 0.428 80 Q N 3.970 123.942 119.800 0.286 0.000 2.306 80 Q HA 0.511 4.842 4.340 -0.015 0.000 0.265 80 Q C 0.359 176.498 176.000 0.232 0.000 1.022 80 Q CA 0.534 56.478 55.803 0.235 0.000 0.853 80 Q CB 2.240 31.133 28.738 0.258 0.000 1.327 80 Q HN 0.773 nan 8.270 nan 0.000 0.449 81 S N 1.909 117.706 115.700 0.161 0.000 2.456 81 S HA 0.140 4.601 4.470 -0.015 0.000 0.224 81 S C 1.373 176.022 174.600 0.082 0.000 1.035 81 S CA 0.862 59.126 58.200 0.106 0.000 0.940 81 S CB -0.465 62.780 63.200 0.075 0.000 0.799 81 S HN 0.836 nan 8.310 nan 0.000 0.508 82 G N 0.833 109.703 108.800 0.117 0.000 2.679 82 G HA2 0.086 4.037 3.960 -0.015 0.000 0.217 82 G HA3 0.086 4.037 3.960 -0.015 0.000 0.217 82 G C 1.218 176.129 174.900 0.018 0.000 1.267 82 G CA 1.061 46.211 45.100 0.083 0.000 0.799 82 G HN 1.442 nan 8.290 nan 0.000 0.606 83 G N -1.459 107.346 108.800 0.008 0.000 2.176 83 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.232 83 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.232 83 G C 0.442 175.355 174.900 0.020 0.000 0.986 83 G CA 0.204 45.121 45.100 -0.306 0.000 0.643 83 G HN 0.611 nan 8.290 nan 0.000 0.522 84 L N 0.353 121.719 121.223 0.237 0.000 2.490 84 L HA 0.440 4.771 4.340 -0.015 0.000 0.274 84 L C 0.383 177.515 176.870 0.437 0.000 1.201 84 L CA -0.205 54.762 54.840 0.212 0.000 0.869 84 L CB 0.852 42.979 42.059 0.113 0.000 1.123 84 L HN 0.201 nan 8.230 nan 0.000 0.484 85 L N 4.266 125.668 121.223 0.297 0.000 2.415 85 L HA 0.351 4.683 4.340 -0.015 0.000 0.268 85 L C -0.348 176.482 176.870 -0.067 0.000 0.984 85 L CA -0.097 54.865 54.840 0.204 0.000 0.853 85 L CB 0.881 43.110 42.059 0.284 0.000 1.215 85 L HN 0.399 nan 8.230 nan 0.000 0.419 86 H N 4.986 123.841 119.070 -0.358 0.000 2.646 86 H HA 0.314 4.861 4.556 -0.015 0.000 0.325 86 H C -1.123 174.032 175.328 -0.288 0.000 1.075 86 H CA -0.026 55.772 56.048 -0.417 0.000 1.421 86 H CB 0.838 29.842 29.762 -1.263 0.000 1.461 86 H HN 0.406 nan 8.280 nan 0.000 0.525 87 F N 0.899 120.984 119.950 0.225 0.000 2.458 87 F HA 0.412 4.930 4.527 -0.015 0.000 0.336 87 F C 0.266 176.291 175.800 0.374 0.000 1.114 87 F CA -0.817 57.366 58.000 0.305 0.000 0.987 87 F CB 1.576 40.761 39.000 0.308 0.000 1.130 87 F HN 0.535 nan 8.300 nan 0.000 0.458 88 A N 2.184 125.284 122.820 0.467 0.000 2.260 88 A HA 0.737 5.048 4.320 -0.015 0.000 0.314 88 A C -0.339 177.379 177.584 0.224 0.000 1.257 88 A CA -0.450 51.764 52.037 0.296 0.000 0.871 88 A CB 0.217 19.241 19.000 0.041 0.000 1.166 88 A HN 0.747 nan 8.150 nan 0.000 0.522 89 T N 1.511 116.247 114.554 0.304 0.000 2.886 89 T HA 0.698 5.039 4.350 -0.015 0.000 0.292 89 T C -2.947 171.990 174.700 0.394 0.000 1.012 89 T CA -1.963 60.279 62.100 0.236 0.000 0.982 89 T CB 1.657 70.528 68.868 0.005 0.000 1.018 89 T HN 0.289 nan 8.240 nan 0.000 0.451 93 P HA 0.546 nan 4.420 nan 0.000 0.322 93 P C 1.455 178.726 177.300 -0.048 0.000 1.414 93 P CA 2.129 65.199 63.100 -0.051 0.000 0.876 93 P CB -0.506 31.143 31.700 -0.085 0.000 2.176 94 L N -2.928 118.257 121.223 -0.064 0.000 2.513 94 L HA 0.357 4.689 4.340 -0.015 0.000 0.222 94 L C 2.802 179.641 176.870 -0.051 0.000 1.096 94 L CA 1.251 56.059 54.840 -0.053 0.000 0.857 94 L CB -2.301 39.723 42.059 -0.058 0.000 1.026 94 L HN 0.253 nan 8.230 nan 0.000 0.469 95 F N -0.131 119.790 119.950 -0.049 0.000 2.293 95 F HA 0.335 4.853 4.527 -0.015 0.000 0.300 95 F C 2.128 177.894 175.800 -0.057 0.000 1.086 95 F CA 1.883 59.860 58.000 -0.038 0.000 1.375 95 F CB -0.730 38.256 39.000 -0.023 0.000 1.045 95 F HN 0.623 nan 8.300 nan 0.000 0.516 96 L N -0.419 120.750 121.223 -0.089 0.000 2.791 96 L HA 0.565 4.896 4.340 -0.015 0.000 0.239 96 L C 1.254 177.954 176.870 -0.283 0.000 1.203 96 L CA 0.381 55.104 54.840 -0.196 0.000 1.002 96 L CB -0.345 41.595 42.059 -0.198 0.000 1.295 96 L HN 0.581 nan 8.230 nan 0.000 0.504 97 L N -0.680 120.460 121.223 -0.138 0.000 2.728 97 L HA 0.279 4.610 4.340 -0.015 0.000 0.238 97 L C 1.469 178.306 176.870 -0.054 0.000 1.143 97 L CA 0.737 55.531 54.840 -0.076 0.000 0.937 97 L CB 1.005 43.053 42.059 -0.018 0.000 1.225 97 L HN 0.547 nan 8.230 nan 0.000 0.507 98 L N -1.531 119.647 121.223 -0.075 0.000 2.672 98 L HA 0.226 4.557 4.340 -0.015 0.000 0.236 98 L C 2.446 179.282 176.870 -0.057 0.000 1.092 98 L CA 1.411 56.226 54.840 -0.042 0.000 0.887 98 L CB -0.293 41.753 42.059 -0.023 0.000 1.168 98 L HN 0.295 nan 8.230 nan 0.000 0.502 99 H N -0.063 118.922 119.070 -0.142 0.000 2.253 99 H HA -0.134 4.414 4.556 -0.015 0.000 0.299 99 H C 0.661 175.933 175.328 -0.092 0.000 1.064 99 H CA 2.003 57.963 56.048 -0.146 0.000 1.264 99 H CB -1.487 28.123 29.762 -0.252 0.000 1.371 99 H HN 0.601 nan 8.280 nan 0.000 0.493 100 Y N -0.207 120.047 120.300 -0.076 0.000 2.817 100 Y HA 0.535 5.076 4.550 -0.016 0.000 0.339 100 Y C 0.800 176.572 175.900 -0.213 0.000 1.281 100 Y CA -0.586 57.336 58.100 -0.297 0.000 1.564 100 Y CB 0.217 38.261 38.460 -0.693 0.000 1.628 100 Y HN 0.292 nan 8.280 nan 0.000 0.489 101 L N 1.843 123.093 121.223 0.046 0.000 2.730 101 L HA 0.431 4.762 4.340 -0.015 0.000 0.236 101 L C 0.236 177.117 176.870 0.020 0.000 1.061 101 L CA 0.126 54.985 54.840 0.032 0.000 0.898 101 L CB 0.174 42.245 42.059 0.021 0.000 1.270 101 L HN 0.725 nan 8.230 nan 0.000 0.500 147 V N 1.489 121.390 119.914 -0.021 0.000 2.851 147 V HA 0.900 5.011 4.120 -0.015 0.000 0.307 147 V C -0.869 175.211 176.094 -0.024 0.000 1.129 147 V CA -0.381 61.909 62.300 -0.016 0.000 0.932 147 V CB 1.988 33.808 31.823 -0.006 0.000 1.024 147 V HN 1.033 nan 8.190 nan 0.000 0.426 148 N N 2.041 120.728 118.700 -0.022 0.000 3.951 148 N HA 0.789 5.520 4.740 -0.015 0.000 0.222 148 N C -0.888 174.609 175.510 -0.021 0.000 1.352 148 N CA -0.083 52.952 53.050 -0.026 0.000 0.852 148 N CB 1.295 39.761 38.487 -0.035 0.000 1.444 148 N HN 1.077 nan 8.380 nan 0.000 0.473 149 S N -1.491 114.195 115.700 -0.022 0.000 2.587 149 S HA 0.955 5.416 4.470 -0.015 0.000 0.269 149 S C -0.376 174.212 174.600 -0.019 0.000 1.154 149 S CA 0.293 58.482 58.200 -0.018 0.000 0.824 149 S CB 0.290 63.481 63.200 -0.015 0.000 1.118 149 S HN 2.018 nan 8.310 nan 0.000 0.462 150 K N -1.144 119.247 120.400 -0.016 0.000 7.076 150 K HA 0.498 4.809 4.320 -0.015 0.000 0.574 150 K C 1.202 177.793 176.600 -0.015 0.000 2.583 150 K CA 1.789 58.067 56.287 -0.015 0.000 2.032 150 K CB -2.810 29.680 32.500 -0.016 0.000 2.232 150 K HN 2.836 nan 8.250 nan 0.000 0.189 151 K N -3.488 116.905 120.400 -0.011 0.000 2.914 151 K HA -0.009 4.302 4.320 -0.015 0.000 0.253 151 K C 2.096 178.694 176.600 -0.004 0.000 0.986 151 K CA 3.773 60.056 56.287 -0.007 0.000 0.730 151 K CB -3.074 29.421 32.500 -0.009 0.000 1.228 151 K HN 2.424 nan 8.250 nan 0.000 0.483 152 Y N -3.168 117.127 120.300 -0.008 0.000 2.206 152 Y HA 0.179 4.720 4.550 -0.015 0.000 0.292 152 Y C 3.012 178.907 175.900 -0.008 0.000 1.123 152 Y CA 3.152 61.245 58.100 -0.010 0.000 1.142 152 Y CB -1.231 37.219 38.460 -0.016 0.000 1.006 152 Y HN 1.375 nan 8.280 nan 0.000 0.518 153 Y N 0.119 120.415 120.300 -0.008 0.000 2.030 153 Y HA -0.169 4.372 4.550 -0.015 0.000 0.274 153 Y C 2.708 178.609 175.900 0.001 0.000 1.153 153 Y CA 3.651 61.747 58.100 -0.006 0.000 1.115 153 Y CB -1.659 36.797 38.460 -0.005 0.000 0.969 153 Y HN 0.560 nan 8.280 nan 0.000 0.488 154 K N -0.260 120.144 120.400 0.007 0.000 2.209 154 K HA -0.089 4.222 4.320 -0.015 0.000 0.204 154 K C 2.337 178.957 176.600 0.034 0.000 1.048 154 K CA 2.055 58.352 56.287 0.018 0.000 0.940 154 K CB -2.259 30.250 32.500 0.015 0.000 0.729 154 K HN 1.500 nan 8.250 nan 0.000 0.451 155 Y N 0.139 120.457 120.300 0.030 0.000 2.561 155 Y HA 0.370 4.911 4.550 -0.015 0.000 0.291 155 Y C 2.884 178.813 175.900 0.048 0.000 1.141 155 Y CA 1.255 59.388 58.100 0.054 0.000 1.303 155 Y CB -1.357 37.125 38.460 0.037 0.000 1.015 155 Y HN 0.687 nan 8.280 nan 0.000 0.547 156 S N 0.126 115.831 115.700 0.009 0.000 2.213 156 S HA 0.376 4.838 4.470 -0.015 0.000 0.164 156 S C 1.800 176.381 174.600 -0.031 0.000 1.370 156 S CA 1.415 59.595 58.200 -0.033 0.000 2.315 156 S CB -1.369 61.809 63.200 -0.036 0.000 0.448 156 S HN 2.328 nan 8.310 nan 0.000 0.350 157 S N -0.706 114.978 115.700 -0.026 0.000 3.681 157 S HA 0.372 4.833 4.470 -0.015 0.000 0.473 157 S C 0.305 174.855 174.600 -0.084 0.000 0.830 157 S CA 1.711 59.905 58.200 -0.010 0.000 1.355 157 S CB -2.502 60.738 63.200 0.067 0.000 0.892 157 S HN 2.019 nan 8.310 nan 0.000 0.649 158 E N 0.632 120.762 120.200 -0.117 0.000 2.552 158 E HA 0.546 4.887 4.350 -0.015 0.000 0.269 158 E C 0.803 177.258 176.600 -0.242 0.000 1.287 158 E CA 0.952 57.237 56.400 -0.192 0.000 1.120 158 E CB -0.551 29.073 29.700 -0.127 0.000 1.010 158 E HN 2.444 nan 8.360 nan 0.000 0.489 159 K N 0.320 120.549 120.400 -0.285 0.000 2.320 159 K HA 0.486 4.797 4.320 -0.015 0.000 0.273 159 K C 0.544 177.084 176.600 -0.100 0.000 1.146 159 K CA 0.923 57.040 56.287 -0.283 0.000 1.144 159 K CB -1.512 30.862 32.500 -0.211 0.000 0.878 159 K HN 1.401 nan 8.250 nan 0.000 0.458 160 T N 1.069 115.623 114.554 0.001 0.000 2.855 160 T HA 0.540 4.881 4.350 -0.015 0.000 0.281 160 T C 1.109 175.906 174.700 0.161 0.000 1.007 160 T CA -0.569 61.587 62.100 0.093 0.000 1.009 160 T CB 0.869 69.814 68.868 0.127 0.000 0.983 160 T HN 0.554 nan 8.240 nan 0.000 0.455 161 L N 1.384 122.671 121.223 0.106 0.000 2.261 161 L HA 0.036 4.367 4.340 -0.015 0.000 0.216 161 L C 2.174 179.115 176.870 0.118 0.000 1.114 161 L CA 1.701 56.604 54.840 0.106 0.000 0.777 161 L CB -0.006 42.091 42.059 0.064 0.000 0.910 161 L HN 0.709 nan 8.230 nan 0.000 0.440 162 K N -1.395 119.076 120.400 0.119 0.000 2.404 162 K HA -0.090 4.221 4.320 -0.015 0.000 0.194 162 K C 1.432 178.115 176.600 0.139 0.000 1.023 162 K CA 0.054 56.400 56.287 0.097 0.000 1.094 162 K CB -0.085 32.456 32.500 0.069 0.000 0.841 162 K HN 0.517 nan 8.250 nan 0.000 0.523 163 W N 1.236 122.539 121.300 0.006 0.000 2.488 163 W HA -0.086 4.573 4.660 -0.002 0.000 0.304 163 W C 1.315 177.840 176.519 0.010 0.000 1.175 163 W CA 0.638 57.988 57.345 0.007 0.000 1.365 163 W CB -0.556 28.907 29.460 0.006 0.000 1.131 163 W HN 0.056 nan 8.180 nan 0.000 0.520 164 L N 1.406 122.800 121.223 0.285 0.000 1.976 164 L HA -0.239 4.092 4.340 -0.015 0.000 0.209 164 L C 2.745 179.624 176.870 0.014 0.000 1.071 164 L CA 2.685 57.606 54.840 0.136 0.000 0.746 164 L CB -0.999 41.172 42.059 0.187 0.000 0.890 164 L HN 0.040 nan 8.230 nan 0.000 0.432 165 E N 0.011 120.234 120.200 0.039 0.000 2.114 165 E HA -0.332 4.009 4.350 -0.015 0.000 0.199 165 E C 2.196 178.778 176.600 -0.030 0.000 1.008 165 E CA 2.321 58.727 56.400 0.010 0.000 0.810 165 E CB -0.051 29.664 29.700 0.025 0.000 0.739 165 E HN 0.554 nan 8.360 nan 0.000 0.456 166 K N 1.202 121.568 120.400 -0.057 0.000 2.167 166 K HA -0.046 4.265 4.320 -0.015 0.000 0.203 166 K C 1.932 178.436 176.600 -0.161 0.000 1.052 166 K CA 1.238 57.468 56.287 -0.095 0.000 0.956 166 K CB -0.324 32.122 32.500 -0.091 0.000 0.735 166 K HN 0.044 nan 8.250 nan 0.000 0.451 167 K N 0.490 120.738 120.400 -0.253 0.000 2.076 167 K HA -0.046 4.265 4.320 -0.015 0.000 0.204 167 K C 2.062 178.573 176.600 -0.148 0.000 1.051 167 K CA 1.426 57.542 56.287 -0.285 0.000 0.949 167 K CB -0.173 32.040 32.500 -0.479 0.000 0.726 167 K HN 0.359 nan 8.250 nan 0.000 0.443 168 V N -0.202 119.655 119.914 -0.096 0.000 3.541 168 V HA -0.034 4.078 4.120 -0.015 0.000 0.272 168 V C 1.299 177.371 176.094 -0.038 0.000 1.215 168 V CA 1.241 63.515 62.300 -0.044 0.000 1.176 168 V CB -0.605 31.212 31.823 -0.011 0.000 0.854 168 V HN 0.269 nan 8.190 nan 0.000 0.496 169 N N 0.300 118.968 118.700 -0.054 0.000 2.503 169 N HA -0.063 4.668 4.740 -0.015 0.000 0.210 169 N C 1.834 177.314 175.510 -0.050 0.000 1.077 169 N CA 0.849 53.874 53.050 -0.042 0.000 0.855 169 N CB 0.348 38.813 38.487 -0.037 0.000 1.323 169 N HN 0.651 nan 8.380 nan 0.000 0.452 170 Q N 0.687 120.442 119.800 -0.074 0.000 2.197 170 Q HA -0.124 4.207 4.340 -0.015 0.000 0.207 170 Q C 1.332 177.294 176.000 -0.062 0.000 0.984 170 Q CA 2.226 57.982 55.803 -0.078 0.000 0.869 170 Q CB -0.070 28.597 28.738 -0.118 0.000 0.906 170 Q HN 0.451 nan 8.270 nan 0.000 0.426 171 T N -3.572 110.947 114.554 -0.059 0.000 3.065 171 T HA 0.107 4.448 4.350 -0.015 0.000 0.252 171 T C 1.657 176.342 174.700 -0.024 0.000 1.099 171 T CA 0.440 62.517 62.100 -0.039 0.000 1.063 171 T CB 0.321 69.169 68.868 -0.033 0.000 0.948 171 T HN 0.079 nan 8.240 nan 0.000 0.506 172 V N 0.824 120.723 119.914 -0.026 0.000 2.488 172 V HA 0.004 4.116 4.120 -0.015 0.000 0.246 172 V C 2.657 178.741 176.094 -0.016 0.000 1.046 172 V CA 1.095 63.385 62.300 -0.017 0.000 1.053 172 V CB -0.039 31.775 31.823 -0.015 0.000 0.679 172 V HN 0.428 nan 8.190 nan 0.000 0.458 173 V N 0.025 119.926 119.914 -0.021 0.000 2.667 173 V HA -0.130 3.981 4.120 -0.015 0.000 0.252 173 V C 2.454 178.537 176.094 -0.018 0.000 1.065 173 V CA 1.877 64.166 62.300 -0.019 0.000 1.083 173 V CB -0.007 31.803 31.823 -0.023 0.000 0.692 173 V HN 0.520 nan 8.190 nan 0.000 0.468 174 A N -0.261 122.547 122.820 -0.021 0.000 1.897 174 A HA 0.062 4.373 4.320 -0.015 0.000 0.215 174 A C 2.033 179.610 177.584 -0.011 0.000 1.181 174 A CA 1.788 53.814 52.037 -0.019 0.000 0.620 174 A CB -0.734 18.251 19.000 -0.025 0.000 0.821 174 A HN 0.981 nan 8.150 nan 0.000 0.443 175 L N -1.217 120.001 121.223 -0.009 0.000 2.660 175 L HA 0.567 4.898 4.340 -0.015 0.000 0.238 175 L C 2.096 178.963 176.870 -0.004 0.000 1.161 175 L CA 1.576 56.414 54.840 -0.003 0.000 0.937 175 L CB -2.283 39.776 42.059 0.000 0.000 1.122 175 L HN 0.656 nan 8.230 nan 0.000 0.435 176 K N -1.074 119.323 120.400 -0.006 0.000 2.354 176 K HA 0.666 4.978 4.320 -0.015 0.000 0.194 176 K C 1.810 178.407 176.600 -0.004 0.000 1.038 176 K CA 1.034 57.318 56.287 -0.005 0.000 1.052 176 K CB 0.117 32.613 32.500 -0.007 0.000 0.861 176 K HN 1.076 nan 8.250 nan 0.000 0.535 177 A N 1.155 123.972 122.820 -0.004 0.000 2.348 177 A HA 0.317 4.628 4.320 -0.015 0.000 0.224 177 A C -0.010 177.573 177.584 -0.001 0.000 1.227 177 A CA -0.035 52.000 52.037 -0.003 0.000 0.885 177 A CB 0.113 19.110 19.000 -0.004 0.000 0.933 177 A HN 0.445 nan 8.150 nan 0.000 0.506 178 N N -1.422 117.277 118.700 -0.001 0.000 2.329 178 N HA 0.364 5.095 4.740 -0.015 0.000 0.282 178 N C -0.706 174.805 175.510 0.001 0.000 1.198 178 N CA -0.032 53.018 53.050 0.001 0.000 0.790 178 N CB 0.771 39.259 38.487 0.002 0.000 1.579 178 N HN 0.174 nan 8.380 nan 0.000 0.475 179 N N 0.077 118.778 118.700 0.002 0.000 2.719 179 N HA 0.556 5.287 4.740 -0.015 0.000 0.243 179 N C 0.743 176.254 175.510 0.002 0.000 1.104 179 N CA -0.070 52.981 53.050 0.002 0.000 0.981 179 N CB -0.433 38.055 38.487 0.002 0.000 1.290 179 N HN 0.601 nan 8.380 nan 0.000 0.513 180 V N 0.167 120.082 119.914 0.003 0.000 4.224 180 V HA 0.744 4.855 4.120 -0.015 0.000 0.263 180 V C 0.967 177.063 176.094 0.003 0.000 0.901 180 V CA 0.796 63.098 62.300 0.003 0.000 0.760 180 V CB -0.514 31.312 31.823 0.004 0.000 1.135 180 V HN 1.092 nan 8.190 nan 0.000 0.360 268 K N -0.015 120.326 120.400 -0.098 0.000 2.712 268 K HA 0.601 4.912 4.320 -0.015 0.000 0.311 268 K C 0.593 177.150 176.600 -0.073 0.000 1.218 268 K CA 0.115 56.354 56.287 -0.080 0.000 0.987 268 K CB -0.055 32.416 32.500 -0.047 0.000 3.372 268 K HN 0.536 nan 8.250 nan 0.000 1.126 269 T N 0.954 115.481 114.554 -0.044 0.000 2.589 269 T HA 0.288 4.629 4.350 -0.015 0.000 0.342 269 T C 0.961 175.642 174.700 -0.032 0.000 1.044 269 T CA 0.324 62.403 62.100 -0.034 0.000 1.020 269 T CB -0.864 67.989 68.868 -0.025 0.000 1.070 269 T HN 0.562 nan 8.240 nan 0.000 0.524 270 G N 0.856 109.641 108.800 -0.024 0.000 2.326 270 G HA2 0.456 4.408 3.960 -0.015 0.000 0.286 270 G HA3 0.456 4.408 3.960 -0.015 0.000 0.286 270 G C 0.495 175.392 174.900 -0.005 0.000 0.927 270 G CA 0.414 45.504 45.100 -0.017 0.000 1.553 270 G HN 1.062 nan 8.290 nan 0.000 0.415 271 K N 1.538 121.957 120.400 0.031 0.000 2.294 271 K HA 0.570 4.881 4.320 -0.015 0.000 0.288 271 K C 1.085 177.746 176.600 0.102 0.000 1.072 271 K CA 0.258 56.604 56.287 0.098 0.000 0.960 271 K CB -0.157 32.466 32.500 0.205 0.000 1.043 271 K HN 1.018 nan 8.250 nan 0.000 0.455 272 K N 0.750 121.176 120.400 0.044 0.000 2.914 272 K HA 0.102 4.413 4.320 -0.015 0.000 0.246 272 K C 1.250 177.864 176.600 0.025 0.000 0.949 272 K CA 1.035 57.328 56.287 0.011 0.000 1.136 272 K CB -1.348 31.130 32.500 -0.037 0.000 0.976 272 K HN 0.994 nan 8.250 nan 0.000 0.473 273 N N -1.055 117.698 118.700 0.089 0.000 2.297 273 N HA 0.029 4.760 4.740 -0.015 0.000 0.208 273 N C 1.895 177.447 175.510 0.070 0.000 1.176 273 N CA 0.827 53.911 53.050 0.056 0.000 0.882 273 N CB 0.180 38.703 38.487 0.061 0.000 1.134 273 N HN 0.356 nan 8.380 nan 0.000 0.489 274 S N -0.219 115.600 115.700 0.198 0.000 2.440 274 S HA 0.123 4.584 4.470 -0.015 0.000 0.238 274 S C 1.254 175.918 174.600 0.107 0.000 1.010 274 S CA 1.754 60.085 58.200 0.218 0.000 0.972 274 S CB -0.401 62.956 63.200 0.262 0.000 0.774 274 S HN 1.059 nan 8.310 nan 0.000 0.501 278 A N 1.279 124.076 122.820 -0.038 0.000 2.024 278 A HA 0.526 4.837 4.320 -0.015 0.000 0.220 278 A C 2.353 179.926 177.584 -0.017 0.000 1.164 278 A CA 2.517 54.545 52.037 -0.014 0.000 0.643 278 A CB -0.595 18.418 19.000 0.022 0.000 0.806 278 A HN 1.488 nan 8.150 nan 0.000 0.451 279 A N -2.906 119.898 122.820 -0.026 0.000 2.390 279 A HA 0.497 4.808 4.320 -0.015 0.000 0.232 279 A C 1.810 179.375 177.584 -0.032 0.000 1.233 279 A CA 1.240 53.263 52.037 -0.024 0.000 0.907 279 A CB -0.149 18.835 19.000 -0.025 0.000 0.967 279 A HN 0.681 nan 8.150 nan 0.000 0.512 280 Q N -0.964 118.810 119.800 -0.043 0.000 2.471 280 Q HA 0.340 4.672 4.340 -0.015 0.000 0.241 280 Q C 2.081 178.053 176.000 -0.047 0.000 0.886 280 Q CA 1.530 57.305 55.803 -0.046 0.000 0.953 280 Q CB -0.589 28.115 28.738 -0.057 0.000 1.108 280 Q HN 0.696 nan 8.270 nan 0.000 0.575 281 K N -0.018 120.348 120.400 -0.056 0.000 2.057 281 K HA 0.766 5.077 4.320 -0.015 0.000 0.209 281 K C 1.613 178.189 176.600 -0.041 0.000 1.028 281 K CA 2.064 58.318 56.287 -0.055 0.000 0.950 281 K CB -1.100 31.356 32.500 -0.074 0.000 0.784 281 K HN 2.146 nan 8.250 nan 0.000 0.448 282 A N 0.000 122.796 122.820 -0.039 0.000 2.254 282 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 282 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 282 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486