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 1nkq_1_E DATA FIRST_RESID 2 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HIKELNNXXX XQPFFFLKPT SSIVTPLSSS DATA SEQUENCE XXXXXXPANS TFNGLNEDGT NPGPIFIPRG VKVHHEIELA LIVSKHLSNV DATA SEQUENCE TKXKPEEVYD SISGVALALD LTARNVQDEA KKKGLPWTIS KGFDTFXPIS DATA SEQUENCE AIVSREKFSS YKSNLQDIFR VKCSVNGQLR QDGGTNLXLH PLHKILQHIS DATA SEQUENCE TXISLEPGDI ILTGTPAGVG ELKPGDRVHC ELLQNNDNIV DXNFECENRP DATA SEQUENCE GPYEFR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.254 58.200 0.090 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 Y N 3.465 123.847 120.300 0.136 0.000 2.481 3 Y HA 0.361 4.911 4.550 0.000 0.000 0.247 3 Y C 2.019 177.906 175.900 -0.023 0.000 1.151 3 Y CA -0.378 57.779 58.100 0.094 0.000 1.238 3 Y CB 0.138 38.612 38.460 0.025 0.000 1.179 3 Y HN 0.629 nan 8.280 nan 0.000 0.524 4 N N 0.450 119.261 118.700 0.185 0.000 2.184 4 N HA -0.274 4.467 4.740 0.001 0.000 0.190 4 N C 1.716 177.270 175.510 0.073 0.000 1.011 4 N CA 2.119 55.233 53.050 0.107 0.000 0.867 4 N CB -0.502 38.051 38.487 0.110 0.000 0.993 4 N HN 0.668 nan 8.380 nan 0.000 0.433 5 Y N 0.420 120.750 120.300 0.051 0.000 2.256 5 Y HA -0.087 4.464 4.550 0.000 0.000 0.288 5 Y C 2.055 177.985 175.900 0.048 0.000 1.155 5 Y CA 0.573 58.692 58.100 0.031 0.000 1.203 5 Y CB -0.590 37.874 38.460 0.007 0.000 0.980 5 Y HN -0.140 nan 8.280 nan 0.000 0.530 6 L N 1.394 122.189 121.223 -0.713 0.000 2.129 6 L HA -0.192 4.148 4.340 0.001 0.000 0.212 6 L C 2.112 178.900 176.870 -0.137 0.000 1.087 6 L CA 1.489 56.048 54.840 -0.468 0.000 0.757 6 L CB -1.220 40.621 42.059 -0.363 0.000 0.896 6 L HN 0.418 nan 8.230 nan 0.000 0.434 7 K N -0.954 119.403 120.400 -0.071 0.000 2.432 7 K HA 0.070 4.391 4.320 0.001 0.000 0.196 7 K C 1.739 178.346 176.600 0.011 0.000 1.038 7 K CA 0.823 57.105 56.287 -0.009 0.000 0.986 7 K CB 0.107 32.611 32.500 0.006 0.000 0.782 7 K HN 0.248 nan 8.250 nan 0.000 0.485 8 A N 1.065 123.897 122.820 0.020 0.000 2.267 8 A HA 0.266 4.587 4.320 0.001 0.000 0.213 8 A C 0.878 178.482 177.584 0.034 0.000 1.192 8 A CA -0.077 51.980 52.037 0.034 0.000 0.851 8 A CB 0.196 19.227 19.000 0.052 0.000 0.881 8 A HN 0.175 nan 8.150 nan 0.000 0.494 9 A N 0.471 123.311 122.820 0.033 0.000 2.438 9 A HA 0.416 4.736 4.320 0.001 0.000 0.280 9 A C 1.223 178.820 177.584 0.022 0.000 1.160 9 A CA -0.429 51.630 52.037 0.035 0.000 0.821 9 A CB 0.022 19.047 19.000 0.042 0.000 1.101 9 A HN 0.255 nan 8.150 nan 0.000 0.515 10 R N 1.178 121.687 120.500 0.015 0.000 2.153 10 R HA 0.009 4.350 4.340 0.001 0.000 0.218 10 R C 0.397 176.702 176.300 0.009 0.000 1.072 10 R CA 1.463 57.570 56.100 0.011 0.000 0.990 10 R CB -0.262 30.042 30.300 0.007 0.000 0.889 10 R HN 0.914 nan 8.270 nan 0.000 0.452 11 K N -1.155 119.249 120.400 0.006 0.000 2.579 11 K HA 0.425 4.746 4.320 0.001 0.000 0.284 11 K C -1.138 175.466 176.600 0.006 0.000 0.990 11 K CA -0.701 55.588 56.287 0.004 0.000 0.880 11 K CB 1.381 33.877 32.500 -0.007 0.000 1.488 11 K HN -0.175 nan 8.250 nan 0.000 0.425 12 I N 2.397 122.971 120.570 0.008 0.000 2.418 12 I HA 0.452 4.622 4.170 0.001 0.000 0.287 12 I C -0.880 175.228 176.117 -0.014 0.000 1.008 12 I CA -0.935 60.370 61.300 0.008 0.000 1.104 12 I CB 1.712 39.730 38.000 0.029 0.000 1.264 12 I HN 0.600 nan 8.210 nan 0.000 0.438 13 I N 6.175 126.716 120.570 -0.047 0.000 2.545 13 I HA 0.605 4.775 4.170 0.001 0.000 0.292 13 I C -0.951 175.073 176.117 -0.154 0.000 1.040 13 I CA -0.172 61.073 61.300 -0.091 0.000 1.068 13 I CB 1.476 39.429 38.000 -0.079 0.000 1.251 13 I HN 0.663 nan 8.210 nan 0.000 0.424 14 C N 6.558 125.643 119.300 -0.358 0.000 2.707 14 C HA 0.615 5.075 4.460 0.001 0.000 0.313 14 C C -0.156 174.534 174.990 -0.500 0.000 1.209 14 C CA -0.948 57.767 59.018 -0.506 0.000 1.635 14 C CB 1.382 28.591 27.740 -0.884 0.000 2.206 14 C HN 0.713 nan 8.230 nan 0.000 0.485 15 I N 1.325 121.678 120.570 -0.361 0.000 2.525 15 I HA 0.718 4.889 4.170 0.001 0.000 0.301 15 I C 0.358 176.178 176.117 -0.495 0.000 0.992 15 I CA 0.233 61.213 61.300 -0.533 0.000 1.162 15 I CB 1.614 39.381 38.000 -0.387 0.000 1.332 15 I HN 0.878 nan 8.210 nan 0.000 0.458 16 G N 3.962 112.234 108.800 -0.880 0.000 2.471 16 G HA2 0.459 4.420 3.960 0.001 0.000 0.332 16 G HA3 0.459 4.420 3.960 0.001 0.000 0.332 16 G C -0.862 173.693 174.900 -0.575 0.000 1.176 16 G CA -0.968 43.657 45.100 -0.792 0.000 0.949 16 G HN 0.773 nan 8.290 nan 0.000 0.488 17 R N -0.176 120.231 120.500 -0.156 0.000 2.711 17 R HA -0.217 4.123 4.340 0.001 0.000 0.253 17 R C 0.265 176.561 176.300 -0.006 0.000 0.879 17 R CA 0.906 57.010 56.100 0.006 0.000 0.686 17 R CB -1.050 29.316 30.300 0.111 0.000 1.618 17 R HN 0.699 nan 8.270 nan 0.000 0.525 18 N N 0.329 119.070 118.700 0.069 0.000 2.194 18 N HA 0.065 4.805 4.740 0.001 0.000 0.231 18 N C -1.074 174.473 175.510 0.061 0.000 1.247 18 N CA -0.110 52.986 53.050 0.077 0.000 0.884 18 N CB 0.609 39.118 38.487 0.037 0.000 1.146 18 N HN 0.206 nan 8.380 nan 0.000 0.516 19 Y N 0.693 120.971 120.300 -0.036 0.000 2.425 19 Y HA 0.539 5.089 4.550 0.001 0.000 0.344 19 Y C 0.012 175.881 175.900 -0.052 0.000 0.969 19 Y CA -0.902 57.172 58.100 -0.043 0.000 1.052 19 Y CB 1.788 40.224 38.460 -0.039 0.000 1.215 19 Y HN -0.054 nan 8.280 nan 0.000 0.451 20 A N 1.671 124.518 122.820 0.046 0.000 2.401 20 A HA 0.565 4.886 4.320 0.001 0.000 0.259 20 A C 0.724 178.295 177.584 -0.021 0.000 1.103 20 A CA 0.381 52.419 52.037 0.001 0.000 0.789 20 A CB 0.258 19.243 19.000 -0.024 0.000 1.035 20 A HN 1.000 nan 8.150 nan 0.000 0.491 21 A N 1.953 124.697 122.820 -0.128 0.000 2.140 21 A HA 0.327 4.648 4.320 0.001 0.000 0.209 21 A C 0.690 177.930 177.584 -0.573 0.000 1.181 21 A CA 0.517 52.346 52.037 -0.346 0.000 0.824 21 A CB 0.028 18.751 19.000 -0.462 0.000 0.879 21 A HN 0.831 nan 8.150 nan 0.000 0.480 22 H N -2.095 116.988 119.070 0.022 0.000 2.768 22 H HA 0.315 4.872 4.556 0.001 0.000 0.371 22 H C 0.442 175.774 175.328 0.007 0.000 1.151 22 H CA -0.907 55.148 56.048 0.013 0.000 1.165 22 H CB 1.557 31.325 29.762 0.011 0.000 1.722 22 H HN 0.057 nan 8.280 nan 0.000 0.543 23 I N 2.128 122.777 120.570 0.131 0.000 2.315 23 I HA -0.313 3.857 4.170 0.001 0.000 0.251 23 I C 2.405 178.553 176.117 0.051 0.000 1.125 23 I CA 1.635 62.974 61.300 0.065 0.000 1.392 23 I CB -0.180 37.850 38.000 0.050 0.000 1.065 23 I HN 0.586 nan 8.210 nan 0.000 0.424 24 K N -0.021 120.420 120.400 0.068 0.000 2.211 24 K HA -0.164 4.157 4.320 0.001 0.000 0.203 24 K C 1.595 178.214 176.600 0.031 0.000 1.050 24 K CA 1.644 57.954 56.287 0.040 0.000 0.945 24 K CB -0.538 31.982 32.500 0.033 0.000 0.732 24 K HN 0.397 nan 8.250 nan 0.000 0.451 25 E N 0.637 120.863 120.200 0.044 0.000 2.418 25 E HA -0.030 4.320 4.350 0.001 0.000 0.197 25 E C 1.523 178.111 176.600 -0.019 0.000 1.026 25 E CA 0.079 56.487 56.400 0.015 0.000 0.862 25 E CB 0.111 29.823 29.700 0.020 0.000 0.799 25 E HN 0.204 nan 8.360 nan 0.000 0.518 26 L N 0.940 122.155 121.223 -0.014 0.000 2.418 26 L HA 0.004 4.344 4.340 0.001 0.000 0.218 26 L C 0.937 177.788 176.870 -0.032 0.000 1.125 26 L CA 0.850 55.671 54.840 -0.032 0.000 0.835 26 L CB -0.413 41.632 42.059 -0.023 0.000 0.953 26 L HN 0.101 nan 8.230 nan 0.000 0.454 27 N N 2.118 120.806 118.700 -0.019 0.000 2.906 27 N HA 0.009 4.749 4.740 0.001 0.000 0.282 27 N C 0.125 175.620 175.510 -0.025 0.000 1.293 27 N CA 0.299 53.338 53.050 -0.017 0.000 1.059 27 N CB -0.344 38.138 38.487 -0.008 0.000 1.388 27 N HN 0.483 nan 8.380 nan 0.000 0.533 34 P HA 0.659 nan 4.420 nan 0.000 0.285 34 P C -0.777 176.265 177.300 -0.430 0.000 1.259 34 P CA -0.148 62.655 63.100 -0.496 0.000 0.794 34 P CB 0.277 31.427 31.700 -0.916 0.000 0.940 35 F N 1.189 120.820 119.950 -0.532 0.000 2.538 35 F HA 0.783 5.311 4.527 0.001 0.000 0.325 35 F C -1.155 174.237 175.800 -0.678 0.000 1.066 35 F CA -1.497 56.257 58.000 -0.410 0.000 0.946 35 F CB 1.042 39.931 39.000 -0.185 0.000 1.199 35 F HN 0.060 nan 8.300 nan 0.000 0.473 36 F N 1.804 121.856 119.950 0.171 0.000 2.593 36 F HA 0.790 5.317 4.527 0.001 0.000 0.320 36 F C -0.773 175.115 175.800 0.148 0.000 1.060 36 F CA -1.327 56.681 58.000 0.014 0.000 0.940 36 F CB 2.170 41.119 39.000 -0.085 0.000 1.268 36 F HN 0.612 nan 8.300 nan 0.000 0.475 37 F N -0.514 119.568 119.950 0.220 0.000 2.654 37 F HA 0.805 5.332 4.527 0.001 0.000 0.308 37 F C -2.090 173.787 175.800 0.128 0.000 1.108 37 F CA -1.437 56.640 58.000 0.129 0.000 0.957 37 F CB 0.853 39.940 39.000 0.145 0.000 1.309 37 F HN 0.311 nan 8.300 nan 0.000 0.446 38 L N 1.943 123.336 121.223 0.283 0.000 2.400 38 L HA 0.657 4.997 4.340 0.001 0.000 0.264 38 L C -0.464 176.567 176.870 0.268 0.000 1.061 38 L CA -1.011 53.928 54.840 0.166 0.000 0.799 38 L CB 1.753 43.870 42.059 0.096 0.000 1.240 38 L HN 0.687 nan 8.230 nan 0.000 0.461 39 K N 1.609 122.104 120.400 0.159 0.000 2.482 39 K HA 0.419 4.739 4.320 0.001 0.000 0.251 39 K C -2.607 174.030 176.600 0.062 0.000 0.936 39 K CA -1.606 54.772 56.287 0.152 0.000 0.791 39 K CB 2.425 35.033 32.500 0.181 0.000 1.213 39 K HN 0.274 nan 8.250 nan 0.000 0.428 40 P HA -0.000 nan 4.420 nan 0.000 0.274 40 P C 0.518 177.786 177.300 -0.052 0.000 1.231 40 P CA -0.193 62.890 63.100 -0.028 0.000 0.790 40 P CB 0.901 32.558 31.700 -0.071 0.000 0.951 41 T N -2.757 111.769 114.554 -0.047 0.000 3.113 41 T HA -0.084 4.267 4.350 0.001 0.000 0.263 41 T C 1.465 176.071 174.700 -0.156 0.000 1.143 41 T CA 1.052 63.123 62.100 -0.047 0.000 1.090 41 T CB -0.996 67.875 68.868 0.005 0.000 0.922 41 T HN 0.459 nan 8.240 nan 0.000 0.521 42 S N 1.630 117.155 115.700 -0.291 0.000 2.561 42 S HA 0.009 4.479 4.470 0.001 0.000 0.225 42 S C 1.914 175.923 174.600 -0.985 0.000 0.977 42 S CA 0.376 58.075 58.200 -0.836 0.000 0.926 42 S CB -0.569 62.327 63.200 -0.507 0.000 0.769 42 S HN 0.683 nan 8.310 nan 0.000 0.533 43 S N 0.557 116.006 115.700 -0.420 0.000 2.556 43 S HA 0.363 4.834 4.470 0.001 0.000 0.216 43 S C 0.441 174.982 174.600 -0.099 0.000 0.970 43 S CA -0.672 57.400 58.200 -0.213 0.000 0.912 43 S CB -0.657 62.518 63.200 -0.042 0.000 0.790 43 S HN 0.503 nan 8.310 nan 0.000 0.504 44 I N 1.894 122.392 120.570 -0.119 0.000 2.692 44 I HA 0.315 4.485 4.170 0.001 0.000 0.284 44 I C -0.138 176.045 176.117 0.111 0.000 1.159 44 I CA -0.251 61.063 61.300 0.023 0.000 1.423 44 I CB 1.258 39.293 38.000 0.059 0.000 1.380 44 I HN 0.095 nan 8.210 nan 0.000 0.580 45 V N 5.394 125.387 119.914 0.133 0.000 2.932 45 V HA 0.607 4.728 4.120 0.001 0.000 0.307 45 V C -0.445 175.830 176.094 0.301 0.000 1.147 45 V CA -0.155 62.266 62.300 0.202 0.000 0.951 45 V CB 2.651 34.575 31.823 0.168 0.000 1.031 45 V HN 0.921 nan 8.190 nan 0.000 0.426 46 T N 3.856 118.591 114.554 0.301 0.000 2.916 46 T HA 0.738 5.089 4.350 0.001 0.000 0.292 46 T C -3.072 171.701 174.700 0.121 0.000 1.055 46 T CA -2.384 59.900 62.100 0.306 0.000 1.009 46 T CB 1.841 70.706 68.868 -0.005 0.000 1.118 46 T HN 0.504 nan 8.240 nan 0.000 0.497 47 P HA -0.024 nan 4.420 nan 0.000 0.264 47 P C 1.195 178.354 177.300 -0.235 0.000 1.173 47 P CA -0.261 62.558 63.100 -0.469 0.000 0.761 47 P CB 0.312 31.805 31.700 -0.345 0.000 0.794 48 L N 2.283 123.376 121.223 -0.217 0.000 2.261 48 L HA -0.147 4.194 4.340 0.001 0.000 0.216 48 L C 1.611 178.420 176.870 -0.103 0.000 1.114 48 L CA 2.331 57.098 54.840 -0.122 0.000 0.777 48 L CB -1.728 40.271 42.059 -0.099 0.000 0.910 48 L HN 0.428 nan 8.230 nan 0.000 0.440 49 S N -3.024 112.610 115.700 -0.110 0.000 2.622 49 S HA 0.095 4.565 4.470 0.001 0.000 0.236 49 S C 1.675 176.232 174.600 -0.072 0.000 0.956 49 S CA -0.090 58.067 58.200 -0.072 0.000 0.971 49 S CB 0.346 63.515 63.200 -0.051 0.000 0.782 49 S HN 0.155 nan 8.310 nan 0.000 0.468 50 S N 2.158 117.776 115.700 -0.137 0.000 2.368 50 S HA 0.023 4.494 4.470 0.001 0.000 0.224 50 S C 1.304 175.785 174.600 -0.198 0.000 1.029 50 S CA 1.015 59.062 58.200 -0.255 0.000 0.988 50 S CB -0.164 62.755 63.200 -0.468 0.000 0.838 50 S HN 0.888 nan 8.310 nan 0.000 0.462 59 A N 0.116 122.932 122.820 -0.007 0.000 2.375 59 A HA 0.663 4.983 4.320 0.001 0.000 0.295 59 A C -0.153 177.422 177.584 -0.015 0.000 1.066 59 A CA 0.565 52.599 52.037 -0.005 0.000 0.722 59 A CB 0.637 19.635 19.000 -0.003 0.000 1.206 59 A HN 0.644 nan 8.150 nan 0.000 0.435 60 N N -0.158 118.528 118.700 -0.023 0.000 2.863 60 N HA -0.177 4.563 4.740 0.001 0.000 0.245 60 N C 0.153 175.620 175.510 -0.072 0.000 1.001 60 N CA 1.438 54.458 53.050 -0.050 0.000 0.901 60 N CB -0.887 37.580 38.487 -0.033 0.000 1.124 60 N HN 0.904 nan 8.380 nan 0.000 0.582 61 S N -0.911 114.759 115.700 -0.049 0.000 2.545 61 S HA 0.424 4.894 4.470 0.001 0.000 0.275 61 S C 1.231 175.798 174.600 -0.056 0.000 1.299 61 S CA 0.386 58.564 58.200 -0.037 0.000 1.048 61 S CB 0.911 64.102 63.200 -0.015 0.000 0.938 61 S HN 0.308 nan 8.310 nan 0.000 0.496 62 T N 2.101 116.627 114.554 -0.048 0.000 3.085 62 T HA 0.372 4.723 4.350 0.001 0.000 0.264 62 T C -0.347 174.536 174.700 0.304 0.000 1.019 62 T CA -0.316 61.763 62.100 -0.035 0.000 0.910 62 T CB -0.473 68.231 68.868 -0.274 0.000 1.059 62 T HN 0.527 nan 8.240 nan 0.000 0.542 63 F N 1.511 121.493 119.950 0.053 0.000 2.770 63 F HA 0.355 4.882 4.527 0.001 0.000 0.334 63 F C -0.998 174.823 175.800 0.035 0.000 1.116 63 F CA -1.209 56.831 58.000 0.067 0.000 1.152 63 F CB 0.774 39.811 39.000 0.061 0.000 1.418 63 F HN -0.013 nan 8.300 nan 0.000 0.618 64 N N 3.965 122.298 118.700 -0.611 0.000 2.338 64 N HA 0.437 5.177 4.740 0.001 0.000 0.251 64 N C 0.244 175.362 175.510 -0.654 0.000 1.199 64 N CA 0.562 53.338 53.050 -0.457 0.000 0.879 64 N CB 0.576 38.929 38.487 -0.223 0.000 1.159 64 N HN 1.110 nan 8.380 nan 0.000 0.514 65 G N 1.095 109.030 108.800 -1.442 0.000 2.712 65 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 65 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 65 G C -0.600 174.014 174.900 -0.477 0.000 1.321 65 G CA -0.765 43.818 45.100 -0.862 0.000 0.813 65 G HN 0.177 nan 8.290 nan 0.000 0.599 66 L N 1.334 122.490 121.223 -0.112 0.000 2.452 66 L HA 0.237 4.577 4.340 0.001 0.000 0.267 66 L C 1.209 178.046 176.870 -0.054 0.000 1.188 66 L CA -0.953 53.878 54.840 -0.015 0.000 0.821 66 L CB 0.270 42.366 42.059 0.061 0.000 1.102 66 L HN 0.591 nan 8.230 nan 0.000 0.470 67 N N 1.107 119.780 118.700 -0.046 0.000 2.381 67 N HA -0.040 4.700 4.740 0.001 0.000 0.254 67 N C 0.867 176.364 175.510 -0.022 0.000 1.264 67 N CA -0.202 52.822 53.050 -0.043 0.000 0.942 67 N CB 0.692 39.151 38.487 -0.046 0.000 1.190 67 N HN 0.630 nan 8.380 nan 0.000 0.495 68 E N 0.277 120.467 120.200 -0.016 0.000 2.160 68 E HA -0.257 4.093 4.350 0.001 0.000 0.195 68 E C 0.364 176.969 176.600 0.009 0.000 0.991 68 E CA 1.225 57.623 56.400 -0.002 0.000 0.810 68 E CB 0.078 29.778 29.700 -0.001 0.000 0.742 68 E HN 0.394 nan 8.360 nan 0.000 0.466 69 D N -0.919 119.485 120.400 0.006 0.000 2.265 69 D HA -0.114 4.527 4.640 0.001 0.000 0.208 69 D C 1.311 177.638 176.300 0.045 0.000 0.977 69 D CA 1.537 55.551 54.000 0.024 0.000 0.871 69 D CB -0.152 40.646 40.800 -0.003 0.000 0.925 69 D HN 0.464 nan 8.370 nan 0.000 0.485 70 G N -0.882 107.929 108.800 0.018 0.000 2.195 70 G HA2 -0.249 3.712 3.960 0.001 0.000 0.246 70 G HA3 -0.249 3.712 3.960 0.001 0.000 0.246 70 G C 0.622 175.527 174.900 0.008 0.000 0.984 70 G CA 0.693 45.803 45.100 0.017 0.000 0.633 70 G HN 0.557 nan 8.290 nan 0.000 0.525 71 T N -0.258 114.265 114.554 -0.051 0.000 2.899 71 T HA 0.554 4.905 4.350 0.001 0.000 0.284 71 T C 0.138 174.789 174.700 -0.082 0.000 1.004 71 T CA 0.435 62.429 62.100 -0.177 0.000 1.043 71 T CB 1.098 69.772 68.868 -0.324 0.000 1.013 71 T HN 0.557 nan 8.240 nan 0.000 0.518 72 N N 3.079 121.742 118.700 -0.062 0.000 2.700 72 N HA 0.308 5.049 4.740 0.001 0.000 0.242 72 N C -2.967 172.563 175.510 0.033 0.000 1.541 72 N CA -1.439 51.628 53.050 0.028 0.000 0.764 72 N CB 1.112 39.697 38.487 0.163 0.000 1.319 72 N HN 0.332 nan 8.380 nan 0.000 0.518 73 P HA 0.357 nan 4.420 nan 0.000 0.267 73 P C 0.168 177.479 177.300 0.019 0.000 1.205 73 P CA 0.572 63.652 63.100 -0.033 0.000 0.765 73 P CB 1.117 32.767 31.700 -0.082 0.000 0.828 74 G N 3.437 112.258 108.800 0.036 0.000 2.322 74 G HA2 0.434 4.394 3.960 0.001 0.000 0.295 74 G HA3 0.434 4.394 3.960 0.001 0.000 0.295 74 G C -3.427 171.464 174.900 -0.015 0.000 1.369 74 G CA -0.849 44.260 45.100 0.015 0.000 0.821 74 G HN 0.331 nan 8.290 nan 0.000 0.536 75 P HA 0.577 nan 4.420 nan 0.000 0.284 75 P C -0.500 176.603 177.300 -0.329 0.000 1.292 75 P CA -0.648 62.314 63.100 -0.229 0.000 0.800 75 P CB 1.625 33.113 31.700 -0.354 0.000 1.188 76 I N 0.408 120.859 120.570 -0.198 0.000 2.325 76 I HA 0.211 4.381 4.170 0.001 0.000 0.291 76 I C 0.087 176.118 176.117 -0.143 0.000 1.019 76 I CA -0.492 60.736 61.300 -0.119 0.000 1.302 76 I CB -0.069 37.898 38.000 -0.054 0.000 1.401 76 I HN 0.137 nan 8.210 nan 0.000 0.485 77 F N 7.131 127.167 119.950 0.143 0.000 2.375 77 F HA 0.386 4.913 4.527 0.001 0.000 0.362 77 F C 0.443 176.321 175.800 0.129 0.000 1.129 77 F CA -0.557 57.512 58.000 0.116 0.000 1.154 77 F CB 0.566 39.624 39.000 0.098 0.000 1.205 77 F HN 0.251 nan 8.300 nan 0.000 0.513 78 I N 6.318 127.045 120.570 0.262 0.000 2.322 78 I HA 0.204 4.374 4.170 0.001 0.000 0.292 78 I C -2.183 173.986 176.117 0.087 0.000 1.060 78 I CA -2.045 59.350 61.300 0.159 0.000 1.309 78 I CB 0.548 38.606 38.000 0.096 0.000 1.415 78 I HN 0.255 nan 8.210 nan 0.000 0.492 79 P HA 0.068 nan 4.420 nan 0.000 0.267 79 P C -0.508 176.839 177.300 0.079 0.000 1.200 79 P CA -0.198 62.876 63.100 -0.045 0.000 0.772 79 P CB 0.443 31.887 31.700 -0.425 0.000 0.855 80 R N 1.826 122.406 120.500 0.134 0.000 2.489 80 R HA 0.292 4.632 4.340 0.001 0.000 0.287 80 R C 1.400 177.760 176.300 0.099 0.000 1.053 80 R CA 0.941 57.092 56.100 0.085 0.000 1.036 80 R CB -0.476 29.851 30.300 0.045 0.000 0.966 80 R HN 0.888 nan 8.270 nan 0.000 0.432 81 G N 1.377 110.233 108.800 0.094 0.000 2.179 81 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 81 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 81 G C 0.101 175.148 174.900 0.244 0.000 0.977 81 G CA 0.080 45.269 45.100 0.148 0.000 0.641 81 G HN 0.440 nan 8.290 nan 0.000 0.533 82 V N 1.680 121.677 119.914 0.139 0.000 2.481 82 V HA 0.518 4.638 4.120 0.001 0.000 0.286 82 V C 0.097 176.186 176.094 -0.008 0.000 1.042 82 V CA -0.829 61.486 62.300 0.025 0.000 0.928 82 V CB 1.776 33.551 31.823 -0.080 0.000 0.986 82 V HN 0.168 nan 8.190 nan 0.000 0.462 83 K N 4.208 124.571 120.400 -0.062 0.000 2.292 83 K HA 0.450 4.770 4.320 0.001 0.000 0.270 83 K C -0.763 175.763 176.600 -0.125 0.000 1.062 83 K CA -0.356 55.891 56.287 -0.066 0.000 0.916 83 K CB 1.570 34.022 32.500 -0.081 0.000 1.166 83 K HN 0.409 nan 8.250 nan 0.000 0.458 84 V N 3.931 123.803 119.914 -0.069 0.000 2.465 84 V HA 0.206 4.327 4.120 0.001 0.000 0.279 84 V C 0.307 176.400 176.094 -0.002 0.000 1.045 84 V CA -0.603 61.626 62.300 -0.118 0.000 0.938 84 V CB 0.653 32.373 31.823 -0.171 0.000 0.986 84 V HN 0.647 nan 8.190 nan 0.000 0.467 85 H N 2.846 121.779 119.070 -0.229 0.000 2.499 85 H HA 0.524 5.081 4.556 0.001 0.000 0.340 85 H C -0.661 174.526 175.328 -0.236 0.000 1.148 85 H CA -0.814 55.085 56.048 -0.248 0.000 1.215 85 H CB 1.646 31.266 29.762 -0.237 0.000 1.529 85 H HN 0.910 nan 8.280 nan 0.000 0.510 86 H N -0.361 118.660 119.070 -0.081 0.000 2.457 86 H HA 0.424 4.980 4.556 0.001 0.000 0.335 86 H C -1.080 174.183 175.328 -0.109 0.000 1.115 86 H CA -0.977 54.998 56.048 -0.122 0.000 1.219 86 H CB 1.108 30.797 29.762 -0.122 0.000 1.471 86 H HN 0.549 nan 8.280 nan 0.000 0.491 87 E N 3.176 123.416 120.200 0.067 0.000 2.343 87 E HA 0.217 4.567 4.350 0.001 0.000 0.260 87 E C -1.035 175.567 176.600 0.003 0.000 0.908 87 E CA -0.829 55.585 56.400 0.023 0.000 0.814 87 E CB 2.037 31.737 29.700 -0.001 0.000 1.302 87 E HN 0.515 nan 8.360 nan 0.000 0.408 88 I N 2.590 123.150 120.570 -0.016 0.000 2.529 88 I HA 0.143 4.313 4.170 0.001 0.000 0.284 88 I C -0.413 175.649 176.117 -0.091 0.000 1.082 88 I CA 0.413 61.678 61.300 -0.059 0.000 1.406 88 I CB 0.326 38.280 38.000 -0.077 0.000 1.405 88 I HN 0.486 nan 8.210 nan 0.000 0.548 89 E N 5.604 125.766 120.200 -0.064 0.000 2.412 89 E HA 0.348 4.699 4.350 0.001 0.000 0.279 89 E C -1.739 174.832 176.600 -0.049 0.000 0.984 89 E CA -1.071 55.295 56.400 -0.055 0.000 0.788 89 E CB 2.054 31.740 29.700 -0.023 0.000 1.277 89 E HN 0.456 nan 8.360 nan 0.000 0.455 90 L N 1.490 122.684 121.223 -0.048 0.000 2.305 90 L HA 0.624 4.965 4.340 0.001 0.000 0.281 90 L C -0.971 175.834 176.870 -0.108 0.000 1.085 90 L CA -0.015 54.750 54.840 -0.125 0.000 0.813 90 L CB 0.940 42.883 42.059 -0.192 0.000 1.157 90 L HN 0.650 nan 8.230 nan 0.000 0.436 91 A N 6.383 129.129 122.820 -0.123 0.000 2.318 91 A HA 0.686 5.006 4.320 0.001 0.000 0.324 91 A C -0.901 176.614 177.584 -0.115 0.000 1.170 91 A CA -0.660 51.328 52.037 -0.081 0.000 0.810 91 A CB 0.537 19.523 19.000 -0.023 0.000 1.198 91 A HN 0.750 nan 8.150 nan 0.000 0.484 92 L N 2.654 123.828 121.223 -0.083 0.000 2.307 92 L HA 0.479 4.819 4.340 0.001 0.000 0.282 92 L C -0.591 176.244 176.870 -0.058 0.000 1.051 92 L CA -0.273 54.521 54.840 -0.078 0.000 0.804 92 L CB 1.382 43.410 42.059 -0.051 0.000 1.197 92 L HN 0.584 nan 8.230 nan 0.000 0.431 93 I N 3.469 123.994 120.570 -0.075 0.000 2.428 93 I HA 0.185 4.356 4.170 0.001 0.000 0.279 93 I C -0.050 176.033 176.117 -0.056 0.000 1.040 93 I CA -0.665 60.596 61.300 -0.065 0.000 1.171 93 I CB 1.448 39.356 38.000 -0.154 0.000 1.312 93 I HN 0.251 nan 8.210 nan 0.000 0.470 94 V N 4.749 124.639 119.914 -0.041 0.000 2.694 94 V HA -0.068 4.052 4.120 0.001 0.000 0.306 94 V C 1.331 177.385 176.094 -0.066 0.000 1.054 94 V CA 0.705 62.974 62.300 -0.052 0.000 1.161 94 V CB 1.145 32.935 31.823 -0.056 0.000 0.916 94 V HN 0.952 nan 8.190 nan 0.000 0.490 95 S N 2.173 117.828 115.700 -0.075 0.000 2.603 95 S HA 0.298 4.768 4.470 0.001 0.000 0.232 95 S C 0.113 174.658 174.600 -0.092 0.000 1.016 95 S CA -0.455 57.697 58.200 -0.080 0.000 0.976 95 S CB 0.038 63.189 63.200 -0.081 0.000 0.921 95 S HN 0.890 nan 8.310 nan 0.000 0.516 96 K N -0.060 120.274 120.400 -0.110 0.000 2.533 96 K HA 0.403 4.723 4.320 0.001 0.000 0.284 96 K C -1.542 174.953 176.600 -0.175 0.000 1.025 96 K CA -0.977 55.238 56.287 -0.121 0.000 0.900 96 K CB 0.473 32.962 32.500 -0.019 0.000 1.519 96 K HN 0.075 nan 8.250 nan 0.000 0.432 97 H N 1.133 120.199 119.070 -0.007 0.000 2.742 97 H HA 0.277 4.833 4.556 0.001 0.000 0.302 97 H C -0.639 174.682 175.328 -0.011 0.000 1.069 97 H CA -0.102 55.940 56.048 -0.010 0.000 1.446 97 H CB 0.557 30.314 29.762 -0.009 0.000 1.462 97 H HN 0.275 nan 8.280 nan 0.000 0.499 98 L N 2.912 124.175 121.223 0.068 0.000 2.342 98 L HA 0.276 4.616 4.340 0.001 0.000 0.276 98 L C 0.101 176.982 176.870 0.017 0.000 0.997 98 L CA -0.378 54.482 54.840 0.033 0.000 0.838 98 L CB 1.677 43.739 42.059 0.005 0.000 1.224 98 L HN 0.373 nan 8.230 nan 0.000 0.416 99 S N 3.297 119.007 115.700 0.016 0.000 2.733 99 S HA 0.392 4.862 4.470 0.001 0.000 0.294 99 S C 0.037 174.628 174.600 -0.016 0.000 1.149 99 S CA -0.508 57.689 58.200 -0.006 0.000 1.034 99 S CB 0.563 63.764 63.200 0.002 0.000 1.015 99 S HN 0.741 nan 8.310 nan 0.000 0.486 100 N N 1.528 120.207 118.700 -0.034 0.000 2.735 100 N HA -0.129 4.612 4.740 0.001 0.000 0.248 100 N C -0.262 175.240 175.510 -0.014 0.000 1.083 100 N CA 0.717 53.748 53.050 -0.032 0.000 0.703 100 N CB -1.524 36.947 38.487 -0.026 0.000 1.005 100 N HN 0.444 nan 8.380 nan 0.000 0.550 101 V N 1.272 121.181 119.914 -0.008 0.000 2.529 101 V HA -0.009 4.111 4.120 0.001 0.000 0.292 101 V C 2.135 178.240 176.094 0.018 0.000 1.028 101 V CA 1.031 63.337 62.300 0.011 0.000 1.074 101 V CB 1.186 33.022 31.823 0.020 0.000 0.958 101 V HN 0.527 nan 8.190 nan 0.000 0.481 102 T N 1.922 116.490 114.554 0.024 0.000 2.937 102 T HA 0.102 4.452 4.350 0.001 0.000 0.260 102 T C 0.581 175.310 174.700 0.048 0.000 1.051 102 T CA 0.596 62.715 62.100 0.032 0.000 1.141 102 T CB 0.380 69.263 68.868 0.025 0.000 0.879 102 T HN 0.575 nan 8.240 nan 0.000 0.459 106 P HA -0.248 nan 4.420 nan 0.000 0.215 106 P C 0.947 178.261 177.300 0.023 0.000 1.163 106 P CA 1.507 64.535 63.100 -0.120 0.000 0.894 106 P CB 0.294 31.934 31.700 -0.100 0.000 0.791 107 E N -0.207 119.993 120.200 0.001 0.000 2.187 107 E HA -0.237 4.113 4.350 0.001 0.000 0.199 107 E C 1.756 178.415 176.600 0.097 0.000 1.004 107 E CA 1.394 57.821 56.400 0.045 0.000 0.813 107 E CB -0.590 29.115 29.700 0.009 0.000 0.736 107 E HN 0.371 nan 8.360 nan 0.000 0.468 108 E N -0.959 119.286 120.200 0.075 0.000 2.274 108 E HA -0.112 4.238 4.350 0.001 0.000 0.194 108 E C 1.954 178.632 176.600 0.130 0.000 0.996 108 E CA 0.719 57.176 56.400 0.095 0.000 0.840 108 E CB 0.172 29.910 29.700 0.065 0.000 0.772 108 E HN 0.132 nan 8.360 nan 0.000 0.491 109 V N 0.805 120.810 119.914 0.152 0.000 2.287 109 V HA -0.307 3.814 4.120 0.001 0.000 0.248 109 V C 2.028 178.232 176.094 0.184 0.000 1.053 109 V CA 2.030 64.426 62.300 0.159 0.000 1.027 109 V CB -0.609 31.319 31.823 0.175 0.000 0.646 109 V HN 0.357 nan 8.190 nan 0.000 0.447 110 Y N 1.337 121.715 120.300 0.130 0.000 2.165 110 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 110 Y C 2.402 178.366 175.900 0.106 0.000 1.155 110 Y CA 2.157 60.358 58.100 0.168 0.000 1.164 110 Y CB -0.324 38.243 38.460 0.178 0.000 0.978 110 Y HN 0.341 nan 8.280 nan 0.000 0.513 111 D N -0.942 119.588 120.400 0.216 0.000 2.310 111 D HA -0.106 4.534 4.640 0.001 0.000 0.212 111 D C 1.831 178.137 176.300 0.010 0.000 0.965 111 D CA 1.336 55.398 54.000 0.103 0.000 0.879 111 D CB 0.075 40.959 40.800 0.139 0.000 0.921 111 D HN 0.352 nan 8.370 nan 0.000 0.510 112 S N 0.226 115.936 115.700 0.016 0.000 2.524 112 S HA 0.110 4.581 4.470 0.001 0.000 0.216 112 S C 1.142 175.719 174.600 -0.040 0.000 0.987 112 S CA -0.212 57.986 58.200 -0.003 0.000 0.909 112 S CB 0.505 63.720 63.200 0.024 0.000 0.781 112 S HN 0.332 nan 8.310 nan 0.000 0.521 113 I N -1.117 119.411 120.570 -0.071 0.000 2.797 113 I HA 0.571 4.742 4.170 0.001 0.000 0.307 113 I C 0.865 176.890 176.117 -0.154 0.000 1.033 113 I CA -0.859 60.389 61.300 -0.087 0.000 1.071 113 I CB 2.013 39.990 38.000 -0.039 0.000 1.255 113 I HN -0.019 nan 8.210 nan 0.000 0.445 114 S N 1.602 117.223 115.700 -0.132 0.000 2.503 114 S HA 0.626 5.096 4.470 0.001 0.000 0.215 114 S C 0.696 175.192 174.600 -0.174 0.000 1.003 114 S CA 0.233 58.339 58.200 -0.156 0.000 0.910 114 S CB 0.112 63.246 63.200 -0.111 0.000 0.790 114 S HN 1.328 nan 8.310 nan 0.000 0.514 115 G N -0.242 108.484 108.800 -0.123 0.000 2.335 115 G HA2 0.468 4.429 3.960 0.001 0.000 0.291 115 G HA3 0.468 4.429 3.960 0.001 0.000 0.291 115 G C -2.015 172.877 174.900 -0.013 0.000 1.261 115 G CA 0.008 45.072 45.100 -0.060 0.000 0.871 115 G HN 0.518 nan 8.290 nan 0.000 0.491 116 V N -0.658 119.246 119.914 -0.018 0.000 3.114 116 V HA 0.949 5.069 4.120 0.001 0.000 0.308 116 V C -0.493 175.491 176.094 -0.184 0.000 1.168 116 V CA 0.285 62.511 62.300 -0.122 0.000 1.015 116 V CB 1.942 33.653 31.823 -0.187 0.000 1.050 116 V HN 2.266 nan 8.190 nan 0.000 0.433 117 A N 2.733 125.439 122.820 -0.191 0.000 2.609 117 A HA 0.868 5.189 4.320 0.001 0.000 0.291 117 A C -1.983 175.551 177.584 -0.084 0.000 1.096 117 A CA -0.584 51.377 52.037 -0.126 0.000 0.684 117 A CB 1.730 20.674 19.000 -0.094 0.000 1.282 117 A HN 1.022 nan 8.150 nan 0.000 0.412 118 L N 1.128 122.336 121.223 -0.025 0.000 2.282 118 L HA 0.819 5.159 4.340 0.001 0.000 0.288 118 L C 0.069 176.960 176.870 0.034 0.000 1.033 118 L CA 0.250 55.083 54.840 -0.011 0.000 0.807 118 L CB 1.031 43.093 42.059 0.004 0.000 1.209 118 L HN 1.250 nan 8.230 nan 0.000 0.423 119 A N 5.630 128.455 122.820 0.008 0.000 2.449 119 A HA 0.696 5.016 4.320 0.001 0.000 0.302 119 A C -1.518 176.052 177.584 -0.024 0.000 1.048 119 A CA -0.582 51.462 52.037 0.012 0.000 0.708 119 A CB 1.154 20.173 19.000 0.032 0.000 1.274 119 A HN 0.662 nan 8.150 nan 0.000 0.410 120 L N 1.800 122.983 121.223 -0.068 0.000 2.264 120 L HA 0.331 4.671 4.340 0.001 0.000 0.289 120 L C -0.496 176.341 176.870 -0.055 0.000 1.044 120 L CA -0.555 54.233 54.840 -0.087 0.000 0.807 120 L CB 1.479 43.430 42.059 -0.180 0.000 1.192 120 L HN 0.783 nan 8.230 nan 0.000 0.425 121 D N 5.169 125.565 120.400 -0.006 0.000 2.500 121 D HA 0.234 4.875 4.640 0.001 0.000 0.219 121 D C -0.201 176.090 176.300 -0.014 0.000 1.137 121 D CA -0.258 53.774 54.000 0.054 0.000 0.946 121 D CB 0.249 41.136 40.800 0.145 0.000 1.022 121 D HN 0.247 nan 8.370 nan 0.000 0.518 122 L N 2.517 123.666 121.223 -0.123 0.000 2.416 122 L HA 0.288 4.628 4.340 0.001 0.000 0.272 122 L C 0.474 177.153 176.870 -0.318 0.000 1.161 122 L CA 0.069 54.676 54.840 -0.389 0.000 0.845 122 L CB 0.884 42.433 42.059 -0.850 0.000 1.119 122 L HN 0.256 nan 8.230 nan 0.000 0.464 123 T N 1.493 115.863 114.554 -0.307 0.000 2.881 123 T HA 0.464 4.814 4.350 0.001 0.000 0.290 123 T C -0.115 174.527 174.700 -0.098 0.000 1.000 123 T CA -0.563 61.478 62.100 -0.098 0.000 0.978 123 T CB 1.866 70.660 68.868 -0.125 0.000 0.997 123 T HN 0.638 nan 8.240 nan 0.000 0.443 124 A N 3.165 126.076 122.820 0.153 0.000 2.671 124 A HA 0.282 4.602 4.320 0.001 0.000 0.306 124 A C 1.767 179.221 177.584 -0.217 0.000 1.473 124 A CA -0.382 51.681 52.037 0.043 0.000 1.155 124 A CB -0.253 18.866 19.000 0.199 0.000 1.123 124 A HN 0.886 nan 8.150 nan 0.000 0.545 125 R N 2.237 122.520 120.500 -0.362 0.000 2.097 125 R HA -0.228 4.112 4.340 0.001 0.000 0.236 125 R C 1.847 177.920 176.300 -0.379 0.000 1.135 125 R CA 2.368 58.175 56.100 -0.489 0.000 0.934 125 R CB -0.214 29.560 30.300 -0.877 0.000 0.846 125 R HN 0.917 nan 8.270 nan 0.000 0.431 126 N N 0.138 118.640 118.700 -0.330 0.000 2.223 126 N HA -0.120 4.620 4.740 0.001 0.000 0.185 126 N C 1.789 177.068 175.510 -0.386 0.000 1.016 126 N CA 1.556 54.458 53.050 -0.247 0.000 0.863 126 N CB -0.819 37.619 38.487 -0.081 0.000 0.983 126 N HN 0.107 nan 8.380 nan 0.000 0.429 127 V N 0.910 120.444 119.914 -0.632 0.000 2.427 127 V HA -0.177 3.943 4.120 0.001 0.000 0.248 127 V C 2.751 178.664 176.094 -0.300 0.000 1.051 127 V CA 1.801 63.736 62.300 -0.607 0.000 1.048 127 V CB -0.826 30.735 31.823 -0.437 0.000 0.666 127 V HN 0.411 nan 8.190 nan 0.000 0.456 128 Q N -0.349 119.243 119.800 -0.346 0.000 2.123 128 Q HA -0.218 4.122 4.340 0.001 0.000 0.199 128 Q C 1.903 177.671 176.000 -0.387 0.000 0.966 128 Q CA 1.630 57.157 55.803 -0.460 0.000 0.845 128 Q CB -0.067 28.289 28.738 -0.637 0.000 0.907 128 Q HN 0.612 nan 8.270 nan 0.000 0.439 129 D N 0.658 120.891 120.400 -0.277 0.000 2.104 129 D HA -0.212 4.429 4.640 0.001 0.000 0.194 129 D C 1.648 177.891 176.300 -0.093 0.000 0.994 129 D CA 1.402 55.297 54.000 -0.174 0.000 0.830 129 D CB -0.124 40.606 40.800 -0.115 0.000 0.959 129 D HN 0.463 nan 8.370 nan 0.000 0.452 130 E N 0.741 120.913 120.200 -0.046 0.000 2.051 130 E HA -0.178 4.172 4.350 0.001 0.000 0.192 130 E C 2.044 178.648 176.600 0.006 0.000 0.991 130 E CA 1.222 57.639 56.400 0.028 0.000 0.799 130 E CB -0.026 29.754 29.700 0.134 0.000 0.748 130 E HN 0.151 nan 8.360 nan 0.000 0.449 131 A N 1.274 124.074 122.820 -0.034 0.000 1.892 131 A HA -0.274 4.046 4.320 0.001 0.000 0.218 131 A C 2.070 179.678 177.584 0.039 0.000 1.188 131 A CA 2.062 54.100 52.037 0.002 0.000 0.631 131 A CB -0.538 18.438 19.000 -0.040 0.000 0.822 131 A HN 0.210 nan 8.150 nan 0.000 0.447 132 K N -0.239 120.150 120.400 -0.018 0.000 2.020 132 K HA -0.186 4.135 4.320 0.001 0.000 0.212 132 K C 2.174 178.800 176.600 0.043 0.000 1.050 132 K CA 1.845 58.162 56.287 0.051 0.000 0.929 132 K CB -0.231 32.256 32.500 -0.022 0.000 0.714 132 K HN 0.439 nan 8.250 nan 0.000 0.443 133 K N 1.042 121.451 120.400 0.016 0.000 2.032 133 K HA -0.150 4.171 4.320 0.001 0.000 0.209 133 K C 1.770 178.387 176.600 0.028 0.000 1.048 133 K CA 1.382 57.681 56.287 0.020 0.000 0.927 133 K CB -0.080 32.428 32.500 0.014 0.000 0.712 133 K HN 0.134 nan 8.250 nan 0.000 0.441 134 K N 0.161 120.582 120.400 0.034 0.000 2.525 134 K HA 0.026 4.347 4.320 0.001 0.000 0.192 134 K C 0.558 177.183 176.600 0.043 0.000 1.029 134 K CA 0.421 56.730 56.287 0.036 0.000 1.029 134 K CB 0.184 32.708 32.500 0.039 0.000 0.814 134 K HN 0.346 nan 8.250 nan 0.000 0.503 135 G N 2.262 111.094 108.800 0.054 0.000 2.371 135 G HA2 -0.263 3.698 3.960 0.001 0.000 0.299 135 G HA3 -0.263 3.698 3.960 0.001 0.000 0.299 135 G C -0.137 174.803 174.900 0.066 0.000 1.014 135 G CA 0.248 45.385 45.100 0.061 0.000 1.097 135 G HN 0.184 nan 8.290 nan 0.000 0.512 136 L N -0.903 120.377 121.223 0.094 0.000 2.271 136 L HA 0.583 4.923 4.340 0.001 0.000 0.265 136 L C -1.763 175.197 176.870 0.151 0.000 1.013 136 L CA -2.625 52.269 54.840 0.091 0.000 0.820 136 L CB 1.304 43.406 42.059 0.072 0.000 1.352 136 L HN -0.075 nan 8.230 nan 0.000 0.443 137 P HA -0.030 nan 4.420 nan 0.000 0.269 137 P C -0.553 176.912 177.300 0.274 0.000 1.209 137 P CA -0.048 63.141 63.100 0.148 0.000 0.776 137 P CB 0.332 32.074 31.700 0.071 0.000 0.876 138 W N 0.741 122.007 121.300 -0.056 0.000 2.863 138 W HA 0.011 4.671 4.660 0.001 0.000 0.258 138 W C 1.979 178.442 176.519 -0.092 0.000 1.298 138 W CA 0.413 57.701 57.345 -0.094 0.000 1.451 138 W CB -1.768 27.608 29.460 -0.140 0.000 1.107 138 W HN 0.281 nan 8.180 nan 0.000 0.641 139 T N 1.436 116.083 114.554 0.156 0.000 2.624 139 T HA -0.275 4.075 4.350 0.001 0.000 0.266 139 T C 1.766 176.419 174.700 -0.078 0.000 1.050 139 T CA 2.165 64.294 62.100 0.048 0.000 1.163 139 T CB -0.349 68.524 68.868 0.007 0.000 0.861 139 T HN -0.123 nan 8.240 nan 0.000 0.443 140 I N 1.721 122.195 120.570 -0.161 0.000 2.179 140 I HA -0.125 4.045 4.170 0.001 0.000 0.242 140 I C 2.813 178.695 176.117 -0.392 0.000 1.088 140 I CA 1.803 62.855 61.300 -0.414 0.000 1.357 140 I CB -1.625 36.134 38.000 -0.401 0.000 1.051 140 I HN 0.379 nan 8.210 nan 0.000 0.409 141 S N 0.168 115.794 115.700 -0.124 0.000 2.469 141 S HA -0.108 4.362 4.470 0.001 0.000 0.238 141 S C 1.677 176.378 174.600 0.168 0.000 0.998 141 S CA 0.806 59.029 58.200 0.038 0.000 0.957 141 S CB -0.098 63.026 63.200 -0.126 0.000 0.764 141 S HN 0.349 nan 8.310 nan 0.000 0.514 142 K N 0.227 120.682 120.400 0.091 0.000 2.391 142 K HA 0.278 4.598 4.320 0.001 0.000 0.197 142 K C 1.649 178.365 176.600 0.193 0.000 1.087 142 K CA 0.772 57.178 56.287 0.198 0.000 1.012 142 K CB 0.282 32.863 32.500 0.136 0.000 0.925 142 K HN 0.463 nan 8.250 nan 0.000 0.547 143 G N 0.191 108.974 108.800 -0.029 0.000 3.159 143 G HA2 0.105 4.065 3.960 0.001 0.000 0.232 143 G HA3 0.105 4.065 3.960 0.001 0.000 0.232 143 G C 0.204 174.923 174.900 -0.301 0.000 1.116 143 G CA -0.391 44.633 45.100 -0.127 0.000 0.767 143 G HN -0.014 nan 8.290 nan 0.000 0.547 144 F N 2.079 121.662 119.950 -0.612 0.000 2.628 144 F HA 0.038 4.565 4.527 0.001 0.000 0.362 144 F C 0.819 176.298 175.800 -0.535 0.000 1.148 144 F CA -0.362 57.151 58.000 -0.811 0.000 1.352 144 F CB 0.563 38.620 39.000 -1.572 0.000 1.081 144 F HN 0.032 nan 8.300 nan 0.000 0.605 145 D N 1.209 121.550 120.400 -0.098 0.000 2.478 145 D HA 0.013 4.654 4.640 0.001 0.000 0.234 145 D C 1.183 177.575 176.300 0.153 0.000 1.154 145 D CA 1.540 55.529 54.000 -0.018 0.000 0.874 145 D CB 0.386 41.242 40.800 0.093 0.000 1.198 145 D HN 0.804 nan 8.370 nan 0.000 0.455 146 T N -2.037 112.614 114.554 0.162 0.000 6.885 146 T HA -0.259 4.091 4.350 0.001 0.000 0.286 146 T C 0.416 175.301 174.700 0.308 0.000 2.119 146 T CA 0.546 62.779 62.100 0.223 0.000 3.358 146 T CB -2.087 66.930 68.868 0.249 0.000 1.764 146 T HN 0.211 nan 8.240 nan 0.000 1.202 150 I N 0.525 121.168 120.570 0.123 0.000 3.006 150 I HA 0.667 4.837 4.170 0.001 0.000 0.306 150 I C -0.273 176.072 176.117 0.379 0.000 1.250 150 I CA -0.359 61.072 61.300 0.218 0.000 0.996 150 I CB 2.205 40.317 38.000 0.186 0.000 1.261 150 I HN 0.618 nan 8.210 nan 0.000 0.442 151 S N 4.620 120.488 115.700 0.279 0.000 2.694 151 S HA 0.839 5.309 4.470 0.001 0.000 0.278 151 S C 0.149 174.771 174.600 0.036 0.000 1.152 151 S CA -0.226 58.105 58.200 0.219 0.000 1.010 151 S CB 1.371 64.634 63.200 0.105 0.000 1.104 151 S HN 0.871 nan 8.310 nan 0.000 0.547 152 A N 0.097 122.704 122.820 -0.355 0.000 2.296 152 A HA 0.556 4.876 4.320 0.001 0.000 0.264 152 A C 0.140 177.599 177.584 -0.209 0.000 1.097 152 A CA -0.763 50.853 52.037 -0.703 0.000 0.811 152 A CB -0.264 18.275 19.000 -0.768 0.000 1.072 152 A HN 0.909 nan 8.150 nan 0.000 0.495 153 I N 0.401 120.860 120.570 -0.186 0.000 2.532 153 I HA 0.383 4.554 4.170 0.001 0.000 0.292 153 I C -0.773 175.237 176.117 -0.177 0.000 1.014 153 I CA -0.371 60.724 61.300 -0.342 0.000 1.340 153 I CB 1.243 38.904 38.000 -0.565 0.000 1.422 153 I HN 0.256 nan 8.210 nan 0.000 0.528 154 V N 6.953 126.791 119.914 -0.127 0.000 2.277 154 V HA 0.215 4.336 4.120 0.001 0.000 0.269 154 V C 0.355 176.439 176.094 -0.017 0.000 1.036 154 V CA -0.459 61.839 62.300 -0.004 0.000 0.821 154 V CB 0.462 32.357 31.823 0.121 0.000 1.052 154 V HN 0.805 nan 8.190 nan 0.000 0.462 155 S N 4.045 119.689 115.700 -0.094 0.000 2.558 155 S HA 0.006 4.477 4.470 0.001 0.000 0.291 155 S C 1.667 176.055 174.600 -0.353 0.000 1.306 155 S CA -0.125 57.972 58.200 -0.172 0.000 1.056 155 S CB 0.391 63.509 63.200 -0.137 0.000 0.836 155 S HN 0.917 nan 8.310 nan 0.000 0.504 156 R N 2.248 122.434 120.500 -0.524 0.000 2.127 156 R HA -0.154 4.186 4.340 0.001 0.000 0.238 156 R C 1.011 176.816 176.300 -0.826 0.000 1.134 156 R CA 1.618 57.029 56.100 -1.149 0.000 0.975 156 R CB -0.393 29.413 30.300 -0.823 0.000 0.865 156 R HN 0.444 nan 8.270 nan 0.000 0.447 157 E N 1.251 121.240 120.200 -0.351 0.000 2.219 157 E HA -0.158 4.192 4.350 0.001 0.000 0.198 157 E C 1.579 178.100 176.600 -0.132 0.000 0.998 157 E CA 1.310 57.626 56.400 -0.140 0.000 0.818 157 E CB -0.053 29.599 29.700 -0.080 0.000 0.741 157 E HN 0.273 nan 8.360 nan 0.000 0.477 158 K N -0.388 119.892 120.400 -0.200 0.000 2.209 158 K HA -0.080 4.240 4.320 0.001 0.000 0.204 158 K C 0.797 177.470 176.600 0.121 0.000 1.048 158 K CA 0.782 57.051 56.287 -0.030 0.000 0.940 158 K CB -0.132 32.386 32.500 0.030 0.000 0.729 158 K HN 0.359 nan 8.250 nan 0.000 0.451 159 F N -2.087 117.989 119.950 0.210 0.000 2.810 159 F HA 0.374 4.902 4.527 0.001 0.000 0.353 159 F C 0.863 176.853 175.800 0.316 0.000 1.227 159 F CA -0.669 57.501 58.000 0.283 0.000 1.210 159 F CB -0.597 38.520 39.000 0.194 0.000 1.039 159 F HN -0.125 nan 8.300 nan 0.000 0.509 160 S N -0.184 115.639 115.700 0.205 0.000 2.442 160 S HA -0.205 4.266 4.470 0.001 0.000 0.236 160 S C 1.836 176.386 174.600 -0.084 0.000 1.007 160 S CA 1.224 59.453 58.200 0.048 0.000 0.965 160 S CB -0.942 62.277 63.200 0.031 0.000 0.773 160 S HN 0.566 nan 8.310 nan 0.000 0.504 161 S N -0.311 115.360 115.700 -0.049 0.000 2.603 161 S HA 0.154 4.624 4.470 0.001 0.000 0.220 161 S C 0.371 174.689 174.600 -0.471 0.000 0.967 161 S CA -0.402 57.627 58.200 -0.284 0.000 0.920 161 S CB -0.698 62.277 63.200 -0.375 0.000 0.773 161 S HN 0.649 nan 8.310 nan 0.000 0.529 162 Y N 1.386 121.682 120.300 -0.006 0.000 2.706 162 Y HA 0.441 4.991 4.550 0.001 0.000 0.255 162 Y C 1.612 177.500 175.900 -0.020 0.000 1.163 162 Y CA -1.228 56.861 58.100 -0.018 0.000 1.174 162 Y CB 0.221 38.663 38.460 -0.030 0.000 1.200 162 Y HN 0.108 nan 8.280 nan 0.000 0.544 163 K N 0.436 120.820 120.400 -0.027 0.000 2.015 163 K HA -0.248 4.072 4.320 0.001 0.000 0.216 163 K C 2.150 178.761 176.600 0.018 0.000 1.052 163 K CA 2.042 58.272 56.287 -0.095 0.000 0.937 163 K CB -0.603 31.678 32.500 -0.364 0.000 0.719 163 K HN 0.437 nan 8.250 nan 0.000 0.446 164 S N 3.076 118.763 115.700 -0.021 0.000 2.427 164 S HA -0.224 4.247 4.470 0.001 0.000 0.231 164 S C 1.355 175.973 174.600 0.030 0.000 1.045 164 S CA 1.779 59.977 58.200 -0.003 0.000 1.154 164 S CB -1.124 62.060 63.200 -0.026 0.000 1.093 164 S HN 0.484 nan 8.310 nan 0.000 0.422 165 N N 2.445 121.170 118.700 0.042 0.000 2.843 165 N HA 0.077 4.818 4.740 0.001 0.000 0.284 165 N C 1.087 176.621 175.510 0.040 0.000 1.274 165 N CA -0.229 52.846 53.050 0.042 0.000 1.045 165 N CB 0.048 38.557 38.487 0.037 0.000 1.370 165 N HN 0.334 nan 8.380 nan 0.000 0.525 166 L N 0.241 121.506 121.223 0.070 0.000 2.081 166 L HA -0.195 4.145 4.340 0.001 0.000 0.212 166 L C 2.154 179.061 176.870 0.063 0.000 1.080 166 L CA 1.846 56.728 54.840 0.071 0.000 0.754 166 L CB -0.928 41.231 42.059 0.168 0.000 0.893 166 L HN 0.351 nan 8.230 nan 0.000 0.433 167 Q N 0.052 119.898 119.800 0.075 0.000 2.170 167 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 167 Q C 1.048 177.069 176.000 0.036 0.000 0.976 167 Q CA 1.984 57.831 55.803 0.072 0.000 0.858 167 Q CB -0.020 28.758 28.738 0.067 0.000 0.907 167 Q HN 0.448 nan 8.270 nan 0.000 0.433 168 D N -1.112 119.279 120.400 -0.016 0.000 2.398 168 D HA 0.105 4.745 4.640 0.001 0.000 0.210 168 D C 1.096 177.315 176.300 -0.135 0.000 1.094 168 D CA 0.198 54.169 54.000 -0.048 0.000 0.839 168 D CB 0.134 40.914 40.800 -0.034 0.000 0.963 168 D HN 0.581 nan 8.370 nan 0.000 0.506 169 I N -3.247 117.139 120.570 -0.306 0.000 3.419 169 I HA 0.196 4.367 4.170 0.001 0.000 0.286 169 I C -0.124 175.616 176.117 -0.629 0.000 1.268 169 I CA 0.200 61.161 61.300 -0.565 0.000 1.414 169 I CB -0.131 37.315 38.000 -0.923 0.000 1.074 169 I HN -0.313 nan 8.210 nan 0.000 0.457 170 F N 1.891 121.754 119.950 -0.144 0.000 2.432 170 F HA 0.645 5.172 4.527 0.000 0.000 0.329 170 F C 0.445 176.213 175.800 -0.053 0.000 1.076 170 F CA -0.773 57.160 58.000 -0.113 0.000 1.018 170 F CB 1.199 40.129 39.000 -0.117 0.000 1.201 170 F HN -0.104 nan 8.300 nan 0.000 0.489 171 R N 1.645 122.247 120.500 0.170 0.000 2.564 171 R HA 0.702 5.042 4.340 0.001 0.000 0.284 171 R C -2.059 174.284 176.300 0.073 0.000 1.031 171 R CA -0.767 55.392 56.100 0.098 0.000 0.904 171 R CB 1.949 32.275 30.300 0.044 0.000 1.199 171 R HN 0.620 nan 8.270 nan 0.000 0.443 172 V N 0.374 120.313 119.914 0.043 0.000 2.628 172 V HA 0.694 4.814 4.120 0.001 0.000 0.306 172 V C -0.828 175.242 176.094 -0.040 0.000 1.045 172 V CA -0.825 61.469 62.300 -0.009 0.000 0.905 172 V CB 1.792 33.593 31.823 -0.036 0.000 0.997 172 V HN 0.752 nan 8.190 nan 0.000 0.436 173 K N 2.776 123.138 120.400 -0.063 0.000 2.422 173 K HA 0.763 5.084 4.320 0.001 0.000 0.251 173 K C -1.664 174.865 176.600 -0.119 0.000 0.933 173 K CA -0.448 55.792 56.287 -0.078 0.000 0.798 173 K CB 2.241 34.700 32.500 -0.068 0.000 1.238 173 K HN 0.918 nan 8.250 nan 0.000 0.428 174 C N 1.511 120.743 119.300 -0.114 0.000 2.481 174 C HA 0.649 5.109 4.460 0.001 0.000 0.324 174 C C -1.037 173.863 174.990 -0.150 0.000 1.170 174 C CA -0.140 58.779 59.018 -0.164 0.000 1.361 174 C CB 0.677 28.294 27.740 -0.205 0.000 1.977 174 C HN 0.816 nan 8.230 nan 0.000 0.459 175 S N 3.405 119.034 115.700 -0.117 0.000 2.536 175 S HA 0.755 5.226 4.470 0.001 0.000 0.287 175 S C -1.077 173.488 174.600 -0.059 0.000 1.101 175 S CA -0.541 57.632 58.200 -0.046 0.000 0.950 175 S CB 1.881 65.127 63.200 0.077 0.000 1.056 175 S HN 0.717 nan 8.310 nan 0.000 0.481 176 V N 3.740 123.617 119.914 -0.061 0.000 2.444 176 V HA 0.431 4.551 4.120 0.001 0.000 0.294 176 V C -0.244 175.847 176.094 -0.006 0.000 1.022 176 V CA -0.969 61.306 62.300 -0.042 0.000 0.850 176 V CB 1.114 32.909 31.823 -0.047 0.000 0.992 176 V HN 1.000 nan 8.190 nan 0.000 0.426 177 N N 4.161 122.862 118.700 0.001 0.000 2.705 177 N HA -0.221 4.519 4.740 0.001 0.000 0.255 177 N C 1.224 176.732 175.510 -0.004 0.000 1.008 177 N CA 1.357 54.407 53.050 -0.001 0.000 0.742 177 N CB -0.983 37.506 38.487 0.002 0.000 0.906 177 N HN 1.550 nan 8.380 nan 0.000 0.541 178 G N -0.677 108.120 108.800 -0.005 0.000 2.184 178 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 178 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 178 G C -0.127 174.776 174.900 0.005 0.000 0.975 178 G CA 0.755 45.851 45.100 -0.007 0.000 0.642 178 G HN 0.697 nan 8.290 nan 0.000 0.536 179 Q N 0.388 120.192 119.800 0.007 0.000 2.368 179 Q HA 0.575 4.915 4.340 0.001 0.000 0.256 179 Q C -0.013 175.992 176.000 0.008 0.000 0.980 179 Q CA -1.048 54.760 55.803 0.008 0.000 0.887 179 Q CB 0.854 29.598 28.738 0.008 0.000 1.221 179 Q HN 0.459 nan 8.270 nan 0.000 0.458 180 L N 4.963 126.193 121.223 0.012 0.000 2.477 180 L HA 0.072 4.413 4.340 0.001 0.000 0.272 180 L C 0.382 177.255 176.870 0.004 0.000 1.157 180 L CA 1.008 55.853 54.840 0.008 0.000 0.889 180 L CB 0.386 42.452 42.059 0.012 0.000 1.158 180 L HN 0.758 nan 8.230 nan 0.000 0.473 181 R N 2.544 123.043 120.500 -0.001 0.000 2.225 181 R HA 0.253 4.593 4.340 0.001 0.000 0.194 181 R C -0.249 176.065 176.300 0.023 0.000 0.949 181 R CA 0.131 56.249 56.100 0.030 0.000 1.088 181 R CB 0.426 30.789 30.300 0.105 0.000 1.106 181 R HN 0.664 nan 8.270 nan 0.000 0.566 182 Q N 0.480 120.280 119.800 -0.000 0.000 2.347 182 Q HA 0.273 4.613 4.340 0.001 0.000 0.271 182 Q C -1.671 174.306 176.000 -0.038 0.000 1.064 182 Q CA -0.576 55.212 55.803 -0.025 0.000 0.800 182 Q CB 2.768 31.487 28.738 -0.031 0.000 1.304 182 Q HN -0.156 nan 8.270 nan 0.000 0.438 183 D N 1.312 121.691 120.400 -0.035 0.000 2.337 183 D HA 0.420 5.060 4.640 0.001 0.000 0.238 183 D C -1.347 174.948 176.300 -0.008 0.000 1.331 183 D CA -0.056 53.932 54.000 -0.021 0.000 0.967 183 D CB 1.201 41.996 40.800 -0.008 0.000 1.382 183 D HN 0.715 nan 8.370 nan 0.000 0.549 184 G N 0.508 109.308 108.800 -0.001 0.000 2.667 184 G HA2 0.638 4.598 3.960 0.001 0.000 0.298 184 G HA3 0.638 4.598 3.960 0.001 0.000 0.298 184 G C -0.268 174.706 174.900 0.123 0.000 1.377 184 G CA -0.692 44.443 45.100 0.059 0.000 0.964 184 G HN 0.342 nan 8.290 nan 0.000 0.493 185 G N -0.710 108.175 108.800 0.142 0.000 2.437 185 G HA2 0.459 4.420 3.960 0.001 0.000 0.319 185 G HA3 0.459 4.420 3.960 0.001 0.000 0.319 185 G C 1.059 176.062 174.900 0.172 0.000 1.158 185 G CA 0.386 45.564 45.100 0.130 0.000 0.899 185 G HN 1.016 nan 8.290 nan 0.000 0.502 186 T N -1.010 113.626 114.554 0.136 0.000 3.163 186 T HA -0.118 4.232 4.350 0.001 0.000 0.260 186 T C 1.610 176.268 174.700 -0.070 0.000 1.156 186 T CA 0.914 63.041 62.100 0.044 0.000 1.072 186 T CB -0.216 68.725 68.868 0.122 0.000 0.937 186 T HN 0.550 nan 8.240 nan 0.000 0.528 187 N N 1.164 119.843 118.700 -0.035 0.000 2.467 187 N HA 0.074 4.815 4.740 0.001 0.000 0.184 187 N C 0.563 176.017 175.510 -0.092 0.000 1.106 187 N CA 0.027 53.044 53.050 -0.055 0.000 0.892 187 N CB -0.365 38.106 38.487 -0.026 0.000 0.969 187 N HN 0.425 nan 8.380 nan 0.000 0.454 191 H N 3.492 122.461 119.070 -0.168 0.000 2.641 191 H HA 0.324 4.881 4.556 0.001 0.000 0.295 191 H C -2.282 172.928 175.328 -0.197 0.000 1.070 191 H CA -1.636 54.312 56.048 -0.168 0.000 1.257 191 H CB 0.726 30.396 29.762 -0.153 0.000 1.393 191 H HN -0.000 nan 8.280 nan 0.000 0.464 192 P HA -0.088 nan 4.420 nan 0.000 0.269 192 P C 0.997 178.155 177.300 -0.237 0.000 1.217 192 P CA -0.054 62.915 63.100 -0.218 0.000 0.783 192 P CB 1.376 32.917 31.700 -0.264 0.000 0.898 193 L N 1.120 122.278 121.223 -0.109 0.000 1.997 193 L HA -0.275 4.065 4.340 0.001 0.000 0.216 193 L C 2.843 179.699 176.870 -0.024 0.000 1.074 193 L CA 2.151 56.971 54.840 -0.033 0.000 0.763 193 L CB -1.457 40.628 42.059 0.044 0.000 0.890 193 L HN 0.638 nan 8.230 nan 0.000 0.434 194 H N -0.369 118.728 119.070 0.044 0.000 2.353 194 H HA -0.168 4.388 4.556 0.001 0.000 0.300 194 H C 1.993 177.355 175.328 0.058 0.000 1.090 194 H CA 1.154 57.232 56.048 0.049 0.000 1.327 194 H CB -0.418 29.372 29.762 0.047 0.000 1.383 194 H HN 0.241 nan 8.280 nan 0.000 0.508 195 K N 1.235 121.350 120.400 -0.475 0.000 2.209 195 K HA -0.037 4.283 4.320 0.001 0.000 0.204 195 K C 2.338 178.937 176.600 -0.002 0.000 1.048 195 K CA 0.768 56.950 56.287 -0.175 0.000 0.940 195 K CB -0.091 32.256 32.500 -0.254 0.000 0.729 195 K HN 0.386 nan 8.250 nan 0.000 0.451 196 I N 0.854 121.416 120.570 -0.013 0.000 2.193 196 I HA -0.285 3.885 4.170 0.001 0.000 0.240 196 I C 2.126 178.279 176.117 0.059 0.000 1.084 196 I CA 0.552 61.895 61.300 0.072 0.000 1.365 196 I CB -0.261 37.772 38.000 0.054 0.000 1.064 196 I HN 0.053 nan 8.210 nan 0.000 0.410 197 L N 0.629 121.872 121.223 0.033 0.000 2.012 197 L HA -0.247 4.093 4.340 0.001 0.000 0.210 197 L C 2.575 179.449 176.870 0.007 0.000 1.073 197 L CA 1.850 56.697 54.840 0.013 0.000 0.748 197 L CB -1.751 40.326 42.059 0.030 0.000 0.891 197 L HN 0.425 nan 8.230 nan 0.000 0.431 198 Q N -0.162 119.667 119.800 0.049 0.000 2.002 198 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 198 Q C 2.348 178.366 176.000 0.031 0.000 0.988 198 Q CA 2.242 58.076 55.803 0.051 0.000 0.843 198 Q CB -0.420 28.377 28.738 0.098 0.000 0.908 198 Q HN 0.580 nan 8.270 nan 0.000 0.420 199 H N 0.443 119.498 119.070 -0.025 0.000 2.319 199 H HA -0.086 4.470 4.556 0.001 0.000 0.297 199 H C 2.146 177.386 175.328 -0.147 0.000 1.097 199 H CA 2.380 58.400 56.048 -0.047 0.000 1.285 199 H CB -0.384 29.379 29.762 0.002 0.000 1.368 199 H HN 0.293 nan 8.280 nan 0.000 0.495 200 I N -0.048 120.349 120.570 -0.288 0.000 2.226 200 I HA -0.277 3.893 4.170 0.001 0.000 0.245 200 I C 2.567 178.477 176.117 -0.345 0.000 1.100 200 I CA 1.432 62.432 61.300 -0.499 0.000 1.374 200 I CB -0.545 37.193 38.000 -0.437 0.000 1.057 200 I HN 0.434 nan 8.210 nan 0.000 0.413 201 S N 0.176 115.754 115.700 -0.203 0.000 2.465 201 S HA -0.128 4.343 4.470 0.001 0.000 0.241 201 S C 1.267 175.782 174.600 -0.142 0.000 1.000 201 S CA 0.987 59.105 58.200 -0.137 0.000 0.964 201 S CB -1.287 61.872 63.200 -0.070 0.000 0.763 201 S HN 0.607 nan 8.310 nan 0.000 0.512 205 S N 5.785 121.438 115.700 -0.079 0.000 2.558 205 S HA 0.374 4.845 4.470 0.001 0.000 0.287 205 S C -0.062 174.512 174.600 -0.043 0.000 1.321 205 S CA -0.048 58.123 58.200 -0.049 0.000 1.048 205 S CB 0.461 63.654 63.200 -0.012 0.000 0.844 205 S HN 0.321 nan 8.310 nan 0.000 0.512 206 L N 2.601 123.803 121.223 -0.035 0.000 2.325 206 L HA 0.556 4.897 4.340 0.001 0.000 0.278 206 L C 0.290 177.133 176.870 -0.045 0.000 1.023 206 L CA -0.569 54.244 54.840 -0.046 0.000 0.811 206 L CB 1.320 43.345 42.059 -0.057 0.000 1.249 206 L HN 0.732 nan 8.230 nan 0.000 0.431 207 E N 1.784 121.932 120.200 -0.086 0.000 2.359 207 E HA 0.547 4.897 4.350 0.001 0.000 0.266 207 E C -2.794 173.667 176.600 -0.231 0.000 0.920 207 E CA -2.653 53.617 56.400 -0.216 0.000 0.788 207 E CB 1.325 30.963 29.700 -0.104 0.000 1.279 207 E HN 0.196 nan 8.360 nan 0.000 0.438 208 P HA -0.016 nan 4.420 nan 0.000 0.260 208 P C 0.568 177.812 177.300 -0.093 0.000 1.172 208 P CA 1.921 64.902 63.100 -0.198 0.000 0.760 208 P CB 0.350 31.926 31.700 -0.206 0.000 0.773 209 G N 2.204 110.977 108.800 -0.046 0.000 2.213 209 G HA2 -0.185 3.776 3.960 0.001 0.000 0.226 209 G HA3 -0.185 3.776 3.960 0.001 0.000 0.226 209 G C -0.022 174.893 174.900 0.024 0.000 0.992 209 G CA -0.391 44.715 45.100 0.010 0.000 0.632 209 G HN 0.483 nan 8.290 nan 0.000 0.511 210 D N 0.593 120.987 120.400 -0.010 0.000 2.443 210 D HA 0.439 5.079 4.640 0.001 0.000 0.239 210 D C 0.805 177.113 176.300 0.013 0.000 1.136 210 D CA 0.394 54.392 54.000 -0.004 0.000 0.879 210 D CB 0.800 41.582 40.800 -0.031 0.000 1.195 210 D HN 0.365 nan 8.370 nan 0.000 0.443 211 I N 3.113 123.698 120.570 0.026 0.000 2.339 211 I HA 0.205 4.376 4.170 0.001 0.000 0.290 211 I C -0.269 175.849 176.117 0.002 0.000 0.994 211 I CA -0.699 60.624 61.300 0.037 0.000 1.191 211 I CB 1.169 39.220 38.000 0.085 0.000 1.343 211 I HN 0.032 nan 8.210 nan 0.000 0.458 212 I N 7.475 128.037 120.570 -0.013 0.000 2.330 212 I HA 0.335 4.505 4.170 0.001 0.000 0.289 212 I C -0.075 176.022 176.117 -0.032 0.000 1.001 212 I CA -0.507 60.776 61.300 -0.028 0.000 1.193 212 I CB 1.292 39.276 38.000 -0.026 0.000 1.345 212 I HN 0.387 nan 8.210 nan 0.000 0.461 213 L N 6.215 127.410 121.223 -0.047 0.000 2.281 213 L HA 0.220 4.560 4.340 0.001 0.000 0.285 213 L C 1.471 178.316 176.870 -0.042 0.000 1.074 213 L CA -0.163 54.652 54.840 -0.042 0.000 0.817 213 L CB 1.337 43.369 42.059 -0.045 0.000 1.168 213 L HN 0.686 nan 8.230 nan 0.000 0.434 214 T N -1.152 113.396 114.554 -0.009 0.000 3.129 214 T HA 0.385 4.736 4.350 0.001 0.000 0.251 214 T C 0.728 175.487 174.700 0.098 0.000 1.117 214 T CA 0.176 62.288 62.100 0.019 0.000 1.034 214 T CB 0.197 69.073 68.868 0.013 0.000 0.968 214 T HN 0.895 nan 8.240 nan 0.000 0.526 215 G N -0.367 108.496 108.800 0.104 0.000 2.440 215 G HA2 0.270 4.230 3.960 0.001 0.000 0.684 215 G HA3 0.270 4.230 3.960 0.001 0.000 0.684 215 G C -0.841 174.082 174.900 0.038 0.000 1.309 215 G CA -0.459 44.745 45.100 0.172 0.000 0.931 215 G HN 0.521 nan 8.290 nan 0.000 0.612 216 T N 1.260 115.714 114.554 -0.167 0.000 2.876 216 T HA 0.787 5.138 4.350 0.001 0.000 0.289 216 T C -2.415 171.811 174.700 -0.790 0.000 1.014 216 T CA -1.024 60.789 62.100 -0.478 0.000 0.986 216 T CB 1.931 70.686 68.868 -0.189 0.000 1.021 216 T HN 0.447 nan 8.240 nan 0.000 0.458 217 P HA 0.384 nan 4.420 nan 0.000 0.282 217 P C -1.060 176.096 177.300 -0.240 0.000 1.286 217 P CA -0.459 62.282 63.100 -0.598 0.000 0.777 217 P CB 0.262 31.724 31.700 -0.397 0.000 1.184 218 A N -0.194 122.551 122.820 -0.124 0.000 2.386 218 A HA 0.498 4.819 4.320 0.001 0.000 0.248 218 A C 1.084 178.616 177.584 -0.086 0.000 1.082 218 A CA 0.529 52.511 52.037 -0.093 0.000 0.789 218 A CB -1.182 17.767 19.000 -0.084 0.000 1.025 218 A HN 0.823 nan 8.150 nan 0.000 0.490 219 G N -0.040 108.709 108.800 -0.086 0.000 2.148 219 G HA2 0.022 3.983 3.960 0.001 0.000 0.157 219 G HA3 0.022 3.983 3.960 0.001 0.000 0.157 219 G C 0.297 175.124 174.900 -0.123 0.000 1.012 219 G CA -0.024 45.030 45.100 -0.077 0.000 0.677 219 G HN 2.010 nan 8.290 nan 0.000 0.506 220 V N 0.776 120.571 119.914 -0.197 0.000 2.720 220 V HA 0.508 4.628 4.120 0.001 0.000 0.307 220 V C 1.057 176.794 176.094 -0.594 0.000 1.071 220 V CA 1.851 63.919 62.300 -0.387 0.000 1.199 220 V CB 1.043 32.675 31.823 -0.319 0.000 0.900 220 V HN 1.313 nan 8.190 nan 0.000 0.494 221 G N 4.521 112.670 108.800 -1.085 0.000 3.222 221 G HA2 0.545 4.506 3.960 0.001 0.000 0.263 221 G HA3 0.545 4.506 3.960 0.001 0.000 0.263 221 G C -1.071 173.376 174.900 -0.755 0.000 1.312 221 G CA -0.454 44.185 45.100 -0.768 0.000 0.934 221 G HN 0.818 nan 8.290 nan 0.000 0.577 222 E N -0.805 119.236 120.200 -0.265 0.000 2.227 222 E HA 0.592 4.943 4.350 0.001 0.000 0.268 222 E C -1.121 175.523 176.600 0.074 0.000 0.907 222 E CA -0.574 55.804 56.400 -0.037 0.000 0.786 222 E CB 1.838 31.560 29.700 0.037 0.000 1.191 222 E HN 0.240 nan 8.360 nan 0.000 0.411 223 L N 3.462 124.728 121.223 0.071 0.000 2.341 223 L HA 0.523 4.863 4.340 0.001 0.000 0.278 223 L C -0.414 176.476 176.870 0.033 0.000 1.005 223 L CA -0.681 54.193 54.840 0.057 0.000 0.818 223 L CB 1.676 43.751 42.059 0.026 0.000 1.259 223 L HN 0.420 nan 8.230 nan 0.000 0.418 224 K N 3.654 124.074 120.400 0.034 0.000 2.385 224 K HA 0.516 4.836 4.320 0.001 0.000 0.248 224 K C -2.588 174.031 176.600 0.032 0.000 0.955 224 K CA -1.873 54.433 56.287 0.032 0.000 0.816 224 K CB 2.109 34.628 32.500 0.031 0.000 1.250 224 K HN 0.258 nan 8.250 nan 0.000 0.434 225 P HA -0.103 nan 4.420 nan 0.000 0.264 225 P C 0.521 177.841 177.300 0.033 0.000 1.183 225 P CA 0.993 64.119 63.100 0.042 0.000 0.763 225 P CB 0.616 32.349 31.700 0.055 0.000 0.807 226 G N 2.231 111.048 108.800 0.029 0.000 2.279 226 G HA2 -0.176 3.784 3.960 0.001 0.000 0.223 226 G HA3 -0.176 3.784 3.960 0.001 0.000 0.223 226 G C -0.035 174.877 174.900 0.019 0.000 1.015 226 G CA -0.248 44.866 45.100 0.023 0.000 0.621 226 G HN 0.516 nan 8.290 nan 0.000 0.506 227 D N 1.575 121.988 120.400 0.021 0.000 2.472 227 D HA 0.361 5.002 4.640 0.001 0.000 0.237 227 D C 0.772 177.085 176.300 0.021 0.000 1.141 227 D CA 0.396 54.408 54.000 0.020 0.000 0.875 227 D CB 0.439 41.253 40.800 0.023 0.000 1.192 227 D HN 0.253 nan 8.370 nan 0.000 0.450 228 R N 1.638 122.149 120.500 0.018 0.000 2.295 228 R HA 0.405 4.745 4.340 0.001 0.000 0.324 228 R C -0.788 175.533 176.300 0.035 0.000 0.968 228 R CA -0.795 55.320 56.100 0.025 0.000 0.837 228 R CB 1.144 31.449 30.300 0.008 0.000 1.133 228 R HN 0.122 nan 8.270 nan 0.000 0.450 229 V N 3.365 123.320 119.914 0.068 0.000 2.435 229 V HA 0.215 4.335 4.120 0.001 0.000 0.290 229 V C -0.386 175.796 176.094 0.147 0.000 1.030 229 V CA -0.798 61.542 62.300 0.066 0.000 0.881 229 V CB 1.390 33.242 31.823 0.048 0.000 0.983 229 V HN 0.668 nan 8.190 nan 0.000 0.445 230 H N 3.514 122.578 119.070 -0.010 0.000 2.589 230 H HA 0.638 5.194 4.556 0.001 0.000 0.335 230 H C -1.078 174.248 175.328 -0.004 0.000 1.019 230 H CA -0.502 55.547 56.048 0.002 0.000 1.213 230 H CB 1.255 31.008 29.762 -0.016 0.000 1.472 230 H HN 0.748 nan 8.280 nan 0.000 0.508 231 C N 4.775 123.904 119.300 -0.284 0.000 2.455 231 C HA 0.526 4.986 4.460 0.001 0.000 0.320 231 C C -0.570 174.221 174.990 -0.332 0.000 1.226 231 C CA -0.749 58.114 59.018 -0.258 0.000 1.569 231 C CB 1.014 28.724 27.740 -0.049 0.000 2.200 231 C HN 0.847 nan 8.230 nan 0.000 0.491 232 E N 1.654 121.695 120.200 -0.265 0.000 2.293 232 E HA 0.555 4.905 4.350 0.001 0.000 0.270 232 E C -1.455 175.103 176.600 -0.071 0.000 0.879 232 E CA -0.603 55.696 56.400 -0.167 0.000 0.756 232 E CB 2.322 31.923 29.700 -0.166 0.000 1.208 232 E HN 0.503 nan 8.360 nan 0.000 0.428 233 L N 4.026 125.235 121.223 -0.024 0.000 2.349 233 L HA 0.477 4.817 4.340 0.001 0.000 0.278 233 L C -1.825 175.075 176.870 0.051 0.000 0.996 233 L CA -0.816 54.033 54.840 0.016 0.000 0.825 233 L CB 0.911 42.978 42.059 0.013 0.000 1.243 233 L HN 0.483 nan 8.230 nan 0.000 0.412 234 L N 4.337 125.603 121.223 0.071 0.000 2.346 234 L HA 0.494 4.834 4.340 0.001 0.000 0.274 234 L C -0.193 176.708 176.870 0.052 0.000 1.007 234 L CA -0.121 54.749 54.840 0.050 0.000 0.818 234 L CB 1.759 43.827 42.059 0.015 0.000 1.284 234 L HN 0.553 nan 8.230 nan 0.000 0.424 235 Q N 2.889 122.667 119.800 -0.036 0.000 2.357 235 Q HA 0.340 4.681 4.340 0.001 0.000 0.266 235 Q C -0.739 175.115 176.000 -0.243 0.000 1.021 235 Q CA -0.413 55.252 55.803 -0.230 0.000 0.784 235 Q CB 0.646 29.257 28.738 -0.210 0.000 1.243 235 Q HN 0.641 nan 8.270 nan 0.000 0.465 236 N N 4.455 122.979 118.700 -0.293 0.000 2.738 236 N HA -0.233 4.507 4.740 0.001 0.000 0.249 236 N C -0.780 174.669 175.510 -0.103 0.000 1.047 236 N CA 1.262 54.189 53.050 -0.206 0.000 0.707 236 N CB -1.138 37.207 38.487 -0.237 0.000 0.937 236 N HN 0.966 nan 8.380 nan 0.000 0.545 237 N N -1.962 116.692 118.700 -0.076 0.000 2.863 237 N HA -0.169 4.571 4.740 0.001 0.000 0.245 237 N C -1.169 174.329 175.510 -0.021 0.000 1.001 237 N CA 1.399 54.428 53.050 -0.035 0.000 0.901 237 N CB -0.667 37.805 38.487 -0.025 0.000 1.124 237 N HN 0.529 nan 8.380 nan 0.000 0.582 238 D N 1.035 121.418 120.400 -0.028 0.000 2.308 238 D HA 0.123 4.763 4.640 0.001 0.000 0.242 238 D C 0.210 176.514 176.300 0.007 0.000 1.059 238 D CA -0.363 53.633 54.000 -0.007 0.000 0.830 238 D CB 0.849 41.645 40.800 -0.007 0.000 1.161 238 D HN 0.015 nan 8.370 nan 0.000 0.494 239 N N 2.558 121.269 118.700 0.019 0.000 2.434 239 N HA -0.016 4.725 4.740 0.001 0.000 0.268 239 N C 0.869 176.401 175.510 0.037 0.000 1.256 239 N CA 0.166 53.234 53.050 0.029 0.000 0.914 239 N CB 0.520 39.028 38.487 0.035 0.000 1.088 239 N HN 0.491 nan 8.380 nan 0.000 0.478 240 I N 0.680 121.279 120.570 0.049 0.000 4.181 240 I HA 0.275 4.445 4.170 0.001 0.000 0.331 240 I C -0.472 175.678 176.117 0.053 0.000 1.312 240 I CA -0.214 61.123 61.300 0.062 0.000 1.146 240 I CB 0.506 38.566 38.000 0.100 0.000 1.074 240 I HN -0.006 nan 8.210 nan 0.000 0.402 241 V N 1.667 121.606 119.914 0.042 0.000 2.851 241 V HA 0.546 4.666 4.120 0.001 0.000 0.307 241 V C -1.321 174.786 176.094 0.022 0.000 1.129 241 V CA -0.528 61.791 62.300 0.031 0.000 0.932 241 V CB 2.427 34.264 31.823 0.024 0.000 1.024 241 V HN 0.217 nan 8.190 nan 0.000 0.426 245 F N 0.223 120.179 119.950 0.010 0.000 2.613 245 F HA 0.496 5.023 4.527 0.001 0.000 0.310 245 F C -0.549 175.233 175.800 -0.030 0.000 1.085 245 F CA -0.644 57.346 58.000 -0.017 0.000 0.945 245 F CB 2.082 41.068 39.000 -0.024 0.000 1.298 245 F HN 0.339 nan 8.300 nan 0.000 0.455 246 E N 0.534 120.813 120.200 0.132 0.000 2.248 246 E HA 0.623 4.973 4.350 0.001 0.000 0.267 246 E C -1.647 174.967 176.600 0.023 0.000 0.877 246 E CA -0.891 55.540 56.400 0.051 0.000 0.759 246 E CB 1.796 31.501 29.700 0.007 0.000 1.182 246 E HN 0.430 nan 8.360 nan 0.000 0.418 247 C N 2.090 121.399 119.300 0.015 0.000 2.401 247 C HA 0.507 4.968 4.460 0.001 0.000 0.365 247 C C 0.216 175.210 174.990 0.007 0.000 1.250 247 C CA -0.282 58.737 59.018 0.000 0.000 2.131 247 C CB -0.240 27.509 27.740 0.015 0.000 2.445 247 C HN 0.813 nan 8.230 nan 0.000 0.550 248 E N 0.803 121.012 120.200 0.015 0.000 2.446 248 E HA 0.284 4.635 4.350 0.001 0.000 0.276 248 E C -1.179 175.536 176.600 0.192 0.000 0.969 248 E CA -0.817 55.636 56.400 0.088 0.000 0.800 248 E CB 1.242 30.991 29.700 0.083 0.000 1.341 248 E HN 0.612 nan 8.360 nan 0.000 0.460 249 N N 1.980 120.802 118.700 0.203 0.000 2.488 249 N HA 0.096 4.836 4.740 0.001 0.000 0.274 249 N C -0.445 175.228 175.510 0.272 0.000 1.111 249 N CA -0.096 53.070 53.050 0.194 0.000 0.974 249 N CB 0.944 39.503 38.487 0.121 0.000 1.089 249 N HN 0.320 nan 8.380 nan 0.000 0.465 250 R N 3.269 123.899 120.500 0.217 0.000 2.442 250 R HA 0.163 4.503 4.340 0.001 0.000 0.291 250 R C -1.963 174.312 176.300 -0.041 0.000 1.069 250 R CA -0.818 55.303 56.100 0.036 0.000 1.022 250 R CB 0.458 30.773 30.300 0.024 0.000 0.976 250 R HN 0.413 nan 8.270 nan 0.000 0.443 251 P HA 0.280 nan 4.420 nan 0.000 0.318 251 P C -0.273 177.000 177.300 -0.045 0.000 1.309 251 P CA 0.056 63.109 63.100 -0.077 0.000 0.736 251 P CB 0.267 31.901 31.700 -0.109 0.000 1.440 252 G N -0.482 108.307 108.800 -0.019 0.000 2.746 252 G HA2 -0.095 3.865 3.960 0.001 0.000 0.685 252 G HA3 -0.095 3.865 3.960 0.001 0.000 0.685 252 G C -1.678 173.252 174.900 0.051 0.000 1.350 252 G CA -0.135 44.975 45.100 0.016 0.000 0.837 252 G HN 0.515 nan 8.290 nan 0.000 0.564 253 P HA -0.016 nan 4.420 nan 0.000 0.230 253 P C 0.707 178.053 177.300 0.075 0.000 1.158 253 P CA 0.738 63.870 63.100 0.054 0.000 0.769 253 P CB 0.114 31.841 31.700 0.045 0.000 0.807 254 Y N 2.146 122.467 120.300 0.034 0.000 2.597 254 Y HA 0.141 4.691 4.550 0.001 0.000 0.336 254 Y C 0.361 176.298 175.900 0.061 0.000 1.216 254 Y CA 0.270 58.410 58.100 0.067 0.000 1.463 254 Y CB 0.344 38.873 38.460 0.116 0.000 1.303 254 Y HN -0.044 nan 8.280 nan 0.000 0.576 255 E N 6.139 125.804 120.200 -0.891 0.000 2.343 255 E HA 0.188 4.539 4.350 0.001 0.000 0.286 255 E C -2.221 173.964 176.600 -0.692 0.000 0.915 255 E CA -0.776 55.291 56.400 -0.556 0.000 0.784 255 E CB 0.744 30.295 29.700 -0.249 0.000 1.251 255 E HN 0.528 nan 8.360 nan 0.000 0.407 256 F N 4.046 123.708 119.950 -0.481 0.000 2.404 256 F HA 0.707 5.234 4.527 0.001 0.000 0.358 256 F C 0.024 175.747 175.800 -0.128 0.000 1.120 256 F CA 0.124 57.986 58.000 -0.230 0.000 1.144 256 F CB 0.292 39.314 39.000 0.036 0.000 1.133 256 F HN 0.668 nan 8.300 nan 0.000 0.495 257 R N 0.000 119.999 120.500 -0.835 0.000 2.786 257 R HA 0.000 4.340 4.340 0.001 0.000 0.208 257 R CA 0.000 55.713 56.100 -0.644 0.000 0.921 257 R CB 0.000 30.095 30.300 -0.342 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535