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 1cx6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKXKPVYDSX DAVRRAAXIN DATA SEQUENCE XVFQXGETGV AGFTNSXRXX QQKRWDEAAV NXAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TXRTGTWDAY K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.373 175.510 -0.228 0.000 1.280 2 N CA 0.000 52.880 53.050 -0.284 0.000 0.885 2 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 3 I N -0.340 120.223 120.570 -0.012 0.000 2.286 3 I HA 0.099 4.269 4.170 -0.001 0.000 0.248 3 I C 1.130 177.143 176.117 -0.173 0.000 1.115 3 I CA 1.343 62.592 61.300 -0.085 0.000 1.392 3 I CB -0.523 37.392 38.000 -0.141 0.000 1.065 3 I HN 0.580 nan 8.210 nan 0.000 0.418 4 F N 0.885 120.772 119.950 -0.105 0.000 2.113 4 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 4 F C 1.768 177.609 175.800 0.069 0.000 1.103 4 F CA 0.906 58.880 58.000 -0.042 0.000 1.248 4 F CB -0.807 38.131 39.000 -0.103 0.000 0.999 4 F HN 0.062 nan 8.300 nan 0.000 0.475 8 R N 1.526 122.008 120.500 -0.030 0.000 2.115 8 R HA 0.026 4.366 4.340 -0.001 0.000 0.230 8 R C 1.808 178.081 176.300 -0.046 0.000 1.111 8 R CA 1.829 57.859 56.100 -0.116 0.000 0.976 8 R CB -0.354 29.939 30.300 -0.012 0.000 0.870 8 R HN 0.399 nan 8.270 nan 0.000 0.445 9 I N 0.451 121.036 120.570 0.026 0.000 2.163 9 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 9 I C 1.486 177.655 176.117 0.087 0.000 1.081 9 I CA 1.569 62.917 61.300 0.081 0.000 1.353 9 I CB -0.290 37.828 38.000 0.197 0.000 1.054 9 I HN 0.159 nan 8.210 nan 0.000 0.407 10 D N 0.342 120.818 120.400 0.126 0.000 2.178 10 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 10 D C 2.049 178.393 176.300 0.073 0.000 0.974 10 D CA 1.079 55.154 54.000 0.125 0.000 0.841 10 D CB -0.022 40.884 40.800 0.175 0.000 0.953 10 D HN 0.342 nan 8.370 nan 0.000 0.478 11 E N -0.366 119.850 120.200 0.027 0.000 2.413 11 E HA 0.238 4.587 4.350 -0.001 0.000 0.203 11 E C 1.342 177.941 176.600 -0.001 0.000 0.957 11 E CA 0.503 56.930 56.400 0.046 0.000 0.950 11 E CB 0.877 30.604 29.700 0.045 0.000 0.957 11 E HN 0.175 nan 8.360 nan 0.000 0.497 12 G N 1.671 110.441 108.800 -0.050 0.000 2.693 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G C -0.882 173.961 174.900 -0.096 0.000 1.354 12 G CA -0.096 44.960 45.100 -0.073 0.000 0.873 12 G HN 0.197 nan 8.290 nan 0.000 0.562 13 L N 0.047 121.213 121.223 -0.094 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.217 176.610 176.870 -0.071 0.000 0.972 13 L CA -0.699 54.100 54.840 -0.069 0.000 0.836 13 L CB 1.689 43.713 42.059 -0.058 0.000 1.255 13 L HN 0.830 nan 8.230 nan 0.000 0.404 14 R N 5.910 126.396 120.500 -0.024 0.000 2.538 14 R HA 0.444 4.784 4.340 -0.001 0.000 0.292 14 R C -0.260 176.099 176.300 0.098 0.000 1.008 14 R CA -0.705 55.381 56.100 -0.024 0.000 0.896 14 R CB 1.786 31.973 30.300 -0.188 0.000 1.187 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 L N 0.820 122.083 121.223 0.067 0.000 2.591 15 L HA 0.184 4.524 4.340 -0.001 0.000 0.228 15 L C 0.442 177.373 176.870 0.102 0.000 1.133 15 L CA 0.532 55.421 54.840 0.081 0.000 0.880 15 L CB -0.093 41.995 42.059 0.047 0.000 1.033 15 L HN 0.249 nan 8.230 nan 0.000 0.450 16 K N 0.722 121.206 120.400 0.140 0.000 2.318 16 K HA 0.469 4.789 4.320 -0.001 0.000 0.249 16 K C -0.390 176.350 176.600 0.232 0.000 0.942 16 K CA -0.972 55.401 56.287 0.143 0.000 0.808 16 K CB 2.217 34.785 32.500 0.113 0.000 1.189 16 K HN -0.147 nan 8.250 nan 0.000 0.428 17 I N 4.324 124.991 120.570 0.161 0.000 2.845 17 I HA -0.140 4.029 4.170 -0.001 0.000 0.296 17 I C 0.124 176.397 176.117 0.260 0.000 1.216 17 I CA 0.681 62.073 61.300 0.153 0.000 1.438 17 I CB -0.173 37.863 38.000 0.060 0.000 1.342 17 I HN 0.508 nan 8.210 nan 0.000 0.577 18 Y N 4.231 124.636 120.300 0.175 0.000 2.655 18 Y HA 0.607 5.157 4.550 -0.001 0.000 0.336 18 Y C -1.232 174.757 175.900 0.149 0.000 1.154 18 Y CA -1.597 56.592 58.100 0.148 0.000 1.055 18 Y CB 0.951 39.463 38.460 0.085 0.000 1.295 18 Y HN 0.248 nan 8.280 nan 0.000 0.465 19 K N 2.669 123.155 120.400 0.143 0.000 2.211 19 K HA 0.189 4.509 4.320 -0.001 0.000 0.275 19 K C -0.783 175.859 176.600 0.070 0.000 1.024 19 K CA -0.760 55.494 56.287 -0.056 0.000 0.887 19 K CB 1.031 33.462 32.500 -0.115 0.000 1.084 19 K HN 0.845 nan 8.250 nan 0.000 0.463 20 D N 1.158 121.537 120.400 -0.035 0.000 2.398 20 D HA -0.044 4.596 4.640 -0.001 0.000 0.264 20 D C 0.899 177.207 176.300 0.013 0.000 1.263 20 D CA -0.196 53.861 54.000 0.094 0.000 1.037 20 D CB 0.127 40.976 40.800 0.081 0.000 1.101 20 D HN 0.522 nan 8.370 nan 0.000 0.551 21 T N -1.790 112.780 114.554 0.028 0.000 2.881 21 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 21 T C 1.153 175.789 174.700 -0.108 0.000 1.068 21 T CA 1.004 63.091 62.100 -0.022 0.000 1.131 21 T CB -0.208 68.663 68.868 0.005 0.000 0.871 21 T HN 0.451 nan 8.240 nan 0.000 0.479 22 E N 1.068 121.150 120.200 -0.197 0.000 2.478 22 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 22 E C 1.594 177.820 176.600 -0.623 0.000 1.045 22 E CA 0.513 56.675 56.400 -0.398 0.000 0.868 22 E CB -0.120 29.267 29.700 -0.522 0.000 0.885 22 E HN 0.705 nan 8.360 nan 0.000 0.505 23 G N 1.311 109.840 108.800 -0.451 0.000 2.149 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.235 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.235 23 G C -0.216 174.426 174.900 -0.430 0.000 1.018 23 G CA -0.073 44.797 45.100 -0.383 0.000 0.728 23 G HN 0.302 nan 8.290 nan 0.000 0.508 24 Y N -0.773 119.390 120.300 -0.228 0.000 2.334 24 Y HA 0.550 5.100 4.550 -0.001 0.000 0.328 24 Y C 1.025 176.735 175.900 -0.315 0.000 1.130 24 Y CA -1.463 56.478 58.100 -0.265 0.000 1.163 24 Y CB 0.880 39.259 38.460 -0.135 0.000 1.207 24 Y HN 0.185 nan 8.280 nan 0.000 0.471 25 Y N 1.797 122.142 120.300 0.076 0.000 2.620 25 Y HA 0.139 4.689 4.550 -0.001 0.000 0.330 25 Y C 0.502 176.307 175.900 -0.157 0.000 1.186 25 Y CA 0.469 58.532 58.100 -0.062 0.000 1.467 25 Y CB 0.570 39.012 38.460 -0.031 0.000 1.262 25 Y HN 0.538 nan 8.280 nan 0.000 0.550 26 T N 4.370 118.807 114.554 -0.196 0.000 2.843 26 T HA 0.654 5.003 4.350 -0.001 0.000 0.302 26 T C -1.292 173.153 174.700 -0.425 0.000 1.232 26 T CA -0.700 61.185 62.100 -0.359 0.000 1.009 26 T CB 2.110 70.612 68.868 -0.610 0.000 1.254 26 T HN 0.560 nan 8.240 nan 0.000 0.504 27 I N -0.788 119.727 120.570 -0.092 0.000 3.334 27 I HA 0.621 4.791 4.170 -0.001 0.000 0.316 27 I C 0.581 176.887 176.117 0.315 0.000 1.251 27 I CA 0.407 61.804 61.300 0.162 0.000 0.929 27 I CB 1.537 39.622 38.000 0.141 0.000 1.317 27 I HN 0.948 nan 8.210 nan 0.000 0.479 28 G N 2.629 111.607 108.800 0.298 0.000 2.550 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.277 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.277 28 G C -0.162 174.848 174.900 0.184 0.000 1.190 28 G CA 0.353 45.575 45.100 0.202 0.000 0.971 28 G HN 0.769 nan 8.290 nan 0.000 0.559 29 I N 2.613 123.249 120.570 0.111 0.000 2.325 29 I HA 0.475 4.645 4.170 -0.001 0.000 0.285 29 I C 1.387 177.620 176.117 0.194 0.000 1.128 29 I CA 0.868 62.149 61.300 -0.032 0.000 1.261 29 I CB 0.189 37.865 38.000 -0.541 0.000 1.529 29 I HN 1.817 nan 8.210 nan 0.000 0.557 30 G N 2.580 111.563 108.800 0.304 0.000 2.147 30 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.244 30 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.244 30 G C 0.162 175.211 174.900 0.249 0.000 1.005 30 G CA -0.102 45.218 45.100 0.367 0.000 0.713 30 G HN 0.688 nan 8.290 nan 0.000 0.515 31 H N -0.220 118.939 119.070 0.149 0.000 2.846 31 H HA 0.547 5.103 4.556 -0.001 0.000 0.278 31 H C 0.636 175.959 175.328 -0.008 0.000 1.117 31 H CA -0.628 55.450 56.048 0.051 0.000 1.406 31 H CB 0.452 30.263 29.762 0.081 0.000 1.445 31 H HN 0.410 nan 8.280 nan 0.000 0.469 32 L N 5.591 126.549 121.223 -0.441 0.000 2.410 32 L HA 0.097 4.436 4.340 -0.001 0.000 0.273 32 L C -0.085 176.593 176.870 -0.321 0.000 1.152 32 L CA 0.305 54.963 54.840 -0.302 0.000 0.855 32 L CB 0.396 42.305 42.059 -0.250 0.000 1.129 32 L HN 0.841 nan 8.230 nan 0.000 0.463 33 L N 3.080 124.242 121.223 -0.103 0.000 2.200 33 L HA 0.265 4.605 4.340 -0.001 0.000 0.200 33 L C 0.759 177.605 176.870 -0.040 0.000 1.072 33 L CA 0.700 55.529 54.840 -0.019 0.000 0.787 33 L CB -0.011 42.081 42.059 0.054 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.894 112.643 114.554 -0.029 0.000 2.907 34 T HA 0.177 4.527 4.350 -0.001 0.000 0.344 34 T C -0.457 174.183 174.700 -0.099 0.000 1.675 34 T CA -0.640 61.427 62.100 -0.055 0.000 1.076 34 T CB 1.456 70.332 68.868 0.015 0.000 1.483 34 T HN -0.025 nan 8.240 nan 0.000 0.487 35 K N 1.125 121.380 120.400 -0.242 0.000 2.404 35 K HA 0.197 4.517 4.320 -0.001 0.000 0.194 35 K C 0.982 177.532 176.600 -0.085 0.000 1.023 35 K CA -0.014 55.997 56.287 -0.460 0.000 1.094 35 K CB 0.344 32.417 32.500 -0.712 0.000 0.841 35 K HN 0.577 nan 8.250 nan 0.000 0.523 36 S N 1.317 117.024 115.700 0.012 0.000 2.603 36 S HA 0.170 4.639 4.470 -0.001 0.000 0.268 36 S C -1.710 173.006 174.600 0.192 0.000 1.317 36 S CA -1.228 57.021 58.200 0.081 0.000 1.012 36 S CB 0.882 64.112 63.200 0.051 0.000 0.926 36 S HN -0.087 nan 8.310 nan 0.000 0.539 37 P HA 0.127 nan 4.420 nan 0.000 0.241 37 P C 0.224 177.710 177.300 0.311 0.000 1.191 37 P CA 0.116 63.345 63.100 0.216 0.000 0.771 37 P CB -0.062 31.708 31.700 0.118 0.000 0.929 38 S N 0.582 116.405 115.700 0.205 0.000 2.505 38 S HA 0.150 4.620 4.470 -0.001 0.000 0.276 38 S C 1.120 175.698 174.600 -0.036 0.000 1.274 38 S CA -0.626 57.634 58.200 0.100 0.000 1.053 38 S CB 0.081 63.300 63.200 0.031 0.000 0.919 38 S HN -0.104 nan 8.310 nan 0.000 0.490 39 L N 6.066 127.196 121.223 -0.155 0.000 2.275 39 L HA 0.021 4.361 4.340 -0.001 0.000 0.215 39 L C 1.675 178.364 176.870 -0.302 0.000 1.119 39 L CA 1.682 56.224 54.840 -0.496 0.000 0.790 39 L CB -0.550 41.318 42.059 -0.318 0.000 0.919 39 L HN 0.656 nan 8.230 nan 0.000 0.443 40 N N 0.182 118.794 118.700 -0.147 0.000 2.207 40 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 40 N C 1.880 177.337 175.510 -0.088 0.000 1.020 40 N CA 1.264 54.255 53.050 -0.099 0.000 0.858 40 N CB -0.363 38.093 38.487 -0.053 0.000 0.991 40 N HN 0.460 nan 8.380 nan 0.000 0.427 41 A N 1.768 124.544 122.820 -0.073 0.000 1.892 41 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 41 A C 2.480 180.023 177.584 -0.068 0.000 1.188 41 A CA 2.294 54.302 52.037 -0.048 0.000 0.631 41 A CB -0.989 18.003 19.000 -0.013 0.000 0.822 41 A HN 0.340 nan 8.150 nan 0.000 0.447 42 A N -0.431 122.306 122.820 -0.138 0.000 1.883 42 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 42 A C 2.117 179.634 177.584 -0.112 0.000 1.186 42 A CA 2.080 54.025 52.037 -0.153 0.000 0.624 42 A CB -0.517 18.224 19.000 -0.433 0.000 0.822 42 A HN 0.556 nan 8.150 nan 0.000 0.444 43 K N -0.524 119.794 120.400 -0.137 0.000 2.147 43 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 43 K C 2.432 179.003 176.600 -0.048 0.000 1.049 43 K CA 1.299 57.536 56.287 -0.084 0.000 0.936 43 K CB -0.187 32.264 32.500 -0.081 0.000 0.722 43 K HN 0.440 nan 8.250 nan 0.000 0.446 44 S N 0.647 116.319 115.700 -0.047 0.000 2.355 44 S HA -0.128 4.341 4.470 -0.001 0.000 0.222 44 S C 1.764 176.355 174.600 -0.015 0.000 1.031 44 S CA 1.073 59.257 58.200 -0.027 0.000 0.993 44 S CB -0.059 63.125 63.200 -0.026 0.000 0.859 44 S HN 0.199 nan 8.310 nan 0.000 0.453 45 E N 0.989 121.181 120.200 -0.013 0.000 2.077 45 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 45 E C 2.067 178.679 176.600 0.020 0.000 0.989 45 E CA 0.747 57.151 56.400 0.007 0.000 0.800 45 E CB -0.624 29.084 29.700 0.013 0.000 0.746 45 E HN 0.439 nan 8.360 nan 0.000 0.452 46 L N 1.913 123.143 121.223 0.012 0.000 2.042 46 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 46 L C 1.474 178.346 176.870 0.005 0.000 1.076 46 L CA 1.949 56.799 54.840 0.018 0.000 0.749 46 L CB -0.567 41.496 42.059 0.006 0.000 0.893 46 L HN -0.082 nan 8.230 nan 0.000 0.432 47 D N -0.497 119.901 120.400 -0.003 0.000 2.144 47 D HA -0.199 4.441 4.640 -0.001 0.000 0.200 47 D C 2.130 178.428 176.300 -0.003 0.000 0.978 47 D CA 1.236 55.233 54.000 -0.005 0.000 0.833 47 D CB -0.033 40.763 40.800 -0.008 0.000 0.961 47 D HN 0.423 nan 8.370 nan 0.000 0.470 48 K N 0.742 121.142 120.400 -0.000 0.000 2.097 48 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 48 K C 1.872 178.474 176.600 0.002 0.000 1.049 48 K CA 1.381 57.669 56.287 0.002 0.000 0.933 48 K CB 0.019 32.522 32.500 0.005 0.000 0.717 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.686 123.507 122.820 0.003 0.000 1.970 49 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 49 A C 1.913 179.480 177.584 -0.028 0.000 1.170 49 A CA 0.745 52.775 52.037 -0.012 0.000 0.645 49 A CB -0.165 18.820 19.000 -0.025 0.000 0.816 49 A HN 0.283 nan 8.150 nan 0.000 0.447 50 I N -1.081 119.476 120.570 -0.022 0.000 2.852 50 I HA 0.077 4.247 4.170 -0.001 0.000 0.264 50 I C 1.721 177.832 176.117 -0.010 0.000 1.179 50 I CA 1.435 62.724 61.300 -0.019 0.000 1.480 50 I CB -1.323 36.669 38.000 -0.013 0.000 1.111 50 I HN 0.502 nan 8.210 nan 0.000 0.441 51 G N 2.957 111.753 108.800 -0.007 0.000 2.171 51 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.238 51 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.238 51 G C 0.324 175.222 174.900 -0.003 0.000 1.039 51 G CA 0.519 45.617 45.100 -0.004 0.000 0.759 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 R N -2.376 118.122 120.500 -0.003 0.000 2.764 52 R HA 0.505 4.844 4.340 -0.001 0.000 0.276 52 R C -1.307 174.991 176.300 -0.003 0.000 1.021 52 R CA -0.946 55.153 56.100 -0.002 0.000 0.870 52 R CB 0.105 30.404 30.300 -0.001 0.000 1.293 52 R HN 0.026 nan 8.270 nan 0.000 0.469 53 N N 0.344 119.043 118.700 -0.003 0.000 2.558 53 N HA 0.118 4.857 4.740 -0.001 0.000 0.233 53 N C 0.370 175.879 175.510 -0.002 0.000 1.038 53 N CA 0.033 53.081 53.050 -0.004 0.000 0.934 53 N CB 1.532 40.016 38.487 -0.004 0.000 1.175 53 N HN 0.665 nan 8.380 nan 0.000 0.512 54 T N -0.002 114.551 114.554 -0.002 0.000 3.035 54 T HA 0.010 4.359 4.350 -0.001 0.000 0.259 54 T C 0.946 175.646 174.700 0.001 0.000 1.078 54 T CA 0.219 62.320 62.100 0.001 0.000 1.132 54 T CB -0.170 68.700 68.868 0.004 0.000 0.900 54 T HN 0.519 nan 8.240 nan 0.000 0.480 55 N N 0.868 119.565 118.700 -0.005 0.000 2.747 55 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 55 N C 0.962 176.469 175.510 -0.005 0.000 1.107 55 N CA 1.486 54.532 53.050 -0.006 0.000 0.707 55 N CB -1.596 36.890 38.487 -0.002 0.000 1.054 55 N HN 1.176 nan 8.380 nan 0.000 0.555 56 G N -2.962 105.835 108.800 -0.006 0.000 2.184 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 56 G C -0.054 174.861 174.900 0.024 0.000 0.975 56 G CA 0.454 45.554 45.100 -0.000 0.000 0.642 56 G HN 0.958 nan 8.290 nan 0.000 0.536 57 V N 1.789 121.718 119.914 0.023 0.000 2.656 57 V HA 0.786 4.906 4.120 -0.001 0.000 0.307 57 V C 0.482 176.593 176.094 0.029 0.000 1.051 57 V CA -0.417 61.902 62.300 0.033 0.000 0.893 57 V CB 1.831 33.670 31.823 0.027 0.000 0.999 57 V HN 0.712 nan 8.190 nan 0.000 0.426 58 I N 0.879 121.472 120.570 0.037 0.000 3.108 58 I HA 0.885 5.055 4.170 -0.001 0.000 0.312 58 I C 0.346 176.482 176.117 0.030 0.000 1.095 58 I CA -0.616 60.703 61.300 0.031 0.000 1.000 58 I CB 2.443 40.463 38.000 0.034 0.000 1.229 58 I HN 0.656 nan 8.210 nan 0.000 0.454 59 T N -1.153 113.416 114.554 0.025 0.000 2.824 59 T HA 0.280 4.629 4.350 -0.001 0.000 0.277 59 T C 0.793 175.510 174.700 0.030 0.000 0.975 59 T CA -0.437 61.677 62.100 0.024 0.000 0.966 59 T CB 1.523 70.402 68.868 0.018 0.000 1.054 59 T HN 0.890 nan 8.240 nan 0.000 0.533 60 K N 0.119 120.535 120.400 0.027 0.000 2.097 60 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 60 K C 1.528 178.152 176.600 0.040 0.000 1.049 60 K CA 1.743 58.049 56.287 0.032 0.000 0.933 60 K CB -0.308 32.206 32.500 0.023 0.000 0.717 60 K HN 0.645 nan 8.250 nan 0.000 0.442 61 D N 0.697 121.116 120.400 0.031 0.000 2.117 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 61 D C 1.684 178.008 176.300 0.040 0.000 0.982 61 D CA 1.154 55.173 54.000 0.033 0.000 0.828 61 D CB -0.026 40.786 40.800 0.020 0.000 0.967 61 D HN 0.411 nan 8.370 nan 0.000 0.464 62 E N 1.063 121.283 120.200 0.033 0.000 2.077 62 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 62 E C 2.226 178.852 176.600 0.043 0.000 0.989 62 E CA 0.935 57.352 56.400 0.028 0.000 0.800 62 E CB -0.055 29.656 29.700 0.019 0.000 0.746 62 E HN 0.178 nan 8.360 nan 0.000 0.452 63 A N 1.282 124.137 122.820 0.059 0.000 1.908 63 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 63 A C 1.938 179.613 177.584 0.151 0.000 1.181 63 A CA 1.719 53.808 52.037 0.086 0.000 0.627 63 A CB -0.463 18.583 19.000 0.077 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.797 119.496 120.200 0.154 0.000 2.150 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 64 E C 2.057 178.786 176.600 0.215 0.000 0.985 64 E CA 1.260 57.804 56.400 0.240 0.000 0.814 64 E CB -0.054 29.739 29.700 0.155 0.000 0.752 64 E HN 0.671 nan 8.360 nan 0.000 0.466 65 K N 0.830 121.305 120.400 0.125 0.000 2.025 65 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 65 K C 2.016 178.678 176.600 0.103 0.000 1.049 65 K CA 0.932 57.273 56.287 0.089 0.000 0.933 65 K CB -0.038 32.488 32.500 0.043 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.269 121.539 121.223 0.078 0.000 2.042 66 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 66 L C 2.443 179.454 176.870 0.234 0.000 1.076 66 L CA 1.149 56.008 54.840 0.030 0.000 0.749 66 L CB -0.561 41.405 42.059 -0.155 0.000 0.893 66 L HN 0.243 nan 8.230 nan 0.000 0.432 67 F N 1.309 121.351 119.950 0.152 0.000 2.095 67 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 67 F C 2.459 178.443 175.800 0.307 0.000 1.104 67 F CA 1.526 59.686 58.000 0.266 0.000 1.232 67 F CB -0.572 38.583 39.000 0.258 0.000 0.987 67 F HN 0.121 nan 8.300 nan 0.000 0.475 68 N N 0.305 119.138 118.700 0.221 0.000 2.069 68 N HA -0.224 4.516 4.740 -0.001 0.000 0.191 68 N C 1.870 177.457 175.510 0.128 0.000 1.031 68 N CA 1.795 54.951 53.050 0.176 0.000 0.852 68 N CB -0.406 38.148 38.487 0.112 0.000 1.018 68 N HN 0.527 nan 8.380 nan 0.000 0.423 69 Q N 0.423 120.296 119.800 0.121 0.000 2.084 69 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.246 177.310 176.000 0.107 0.000 0.978 69 Q CA 1.158 57.017 55.803 0.093 0.000 0.844 69 Q CB 0.024 28.807 28.738 0.074 0.000 0.898 69 Q HN 0.297 nan 8.270 nan 0.000 0.426 70 D N -0.323 120.182 120.400 0.175 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.928 178.336 176.300 0.181 0.000 0.978 70 D CA 0.823 54.935 54.000 0.186 0.000 0.833 70 D CB -0.041 40.940 40.800 0.301 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 0.895 120.878 119.914 0.116 0.000 2.307 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 71 V C 2.081 178.152 176.094 -0.038 0.000 1.045 71 V CA 1.670 63.932 62.300 -0.063 0.000 1.024 71 V CB -0.442 31.001 31.823 -0.633 0.000 0.651 71 V HN 0.054 nan 8.190 nan 0.000 0.449 72 D N 0.289 120.687 120.400 -0.002 0.000 2.104 72 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 72 D C 2.154 178.456 176.300 0.003 0.000 0.994 72 D CA 1.663 55.672 54.000 0.015 0.000 0.830 72 D CB -0.218 40.608 40.800 0.044 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.292 123.120 122.820 0.014 0.000 1.940 73 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 73 A C 2.299 179.870 177.584 -0.023 0.000 1.176 73 A CA 2.267 54.301 52.037 -0.004 0.000 0.631 73 A CB -0.892 18.109 19.000 0.001 0.000 0.814 73 A HN 0.296 nan 8.150 nan 0.000 0.446 74 A N -0.512 122.305 122.820 -0.005 0.000 1.898 74 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 74 A C 2.231 179.776 177.584 -0.065 0.000 1.181 74 A CA 1.705 53.735 52.037 -0.013 0.000 0.620 74 A CB -0.960 18.085 19.000 0.075 0.000 0.819 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.454 120.326 119.914 -0.071 0.000 2.233 75 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 75 V C 2.699 178.696 176.094 -0.161 0.000 1.050 75 V CA 2.169 64.387 62.300 -0.136 0.000 1.010 75 V CB -0.892 30.889 31.823 -0.071 0.000 0.637 75 V HN 0.471 nan 8.190 nan 0.000 0.444 76 R N 0.431 120.877 120.500 -0.090 0.000 2.117 76 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 76 R C 2.441 178.687 176.300 -0.089 0.000 1.143 76 R CA 1.705 57.760 56.100 -0.077 0.000 0.968 76 R CB -1.380 28.896 30.300 -0.041 0.000 0.863 76 R HN 0.625 nan 8.270 nan 0.000 0.444 77 G N 1.076 109.824 108.800 -0.087 0.000 2.418 77 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 77 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 77 G C 1.640 176.476 174.900 -0.108 0.000 1.158 77 G CA 0.575 45.626 45.100 -0.082 0.000 0.771 77 G HN 0.229 nan 8.290 nan 0.000 0.545 78 I N 0.500 120.969 120.570 -0.168 0.000 2.127 78 I HA -0.171 3.999 4.170 -0.001 0.000 0.241 78 I C 2.719 178.713 176.117 -0.205 0.000 1.075 78 I CA 0.917 62.081 61.300 -0.227 0.000 1.334 78 I CB -0.263 37.471 38.000 -0.445 0.000 1.040 78 I HN 0.127 nan 8.210 nan 0.000 0.405 79 L N 0.201 121.288 121.223 -0.227 0.000 2.131 79 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 79 L C 2.561 179.386 176.870 -0.075 0.000 1.092 79 L CA 1.279 56.035 54.840 -0.140 0.000 0.759 79 L CB -0.671 41.326 42.059 -0.104 0.000 0.903 79 L HN 0.261 nan 8.230 nan 0.000 0.435 80 R N -0.468 119.989 120.500 -0.071 0.000 2.240 80 R HA 0.017 4.356 4.340 -0.001 0.000 0.203 80 R C 0.821 177.099 176.300 -0.037 0.000 1.011 80 R CA -0.014 56.059 56.100 -0.044 0.000 1.007 80 R CB -0.384 29.893 30.300 -0.038 0.000 0.911 80 R HN 0.264 nan 8.270 nan 0.000 0.468 81 N N 1.274 119.946 118.700 -0.047 0.000 2.430 81 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 81 N C 0.506 176.005 175.510 -0.018 0.000 1.100 81 N CA 0.111 53.142 53.050 -0.032 0.000 0.961 81 N CB 1.612 40.076 38.487 -0.037 0.000 1.075 81 N HN 0.061 nan 8.380 nan 0.000 0.478 82 A N 4.225 127.040 122.820 -0.009 0.000 1.969 82 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 82 A C 1.084 178.672 177.584 0.007 0.000 1.169 82 A CA 1.225 53.262 52.037 -0.000 0.000 0.635 82 A CB 0.029 19.029 19.000 -0.000 0.000 0.810 82 A HN 0.655 nan 8.150 nan 0.000 0.445 86 P HA -0.001 nan 4.420 nan 0.000 0.222 86 P C 1.377 178.730 177.300 0.088 0.000 1.153 86 P CA 0.802 63.947 63.100 0.076 0.000 0.798 86 P CB 0.231 31.959 31.700 0.046 0.000 0.796 87 V N -0.862 119.114 119.914 0.103 0.000 2.323 87 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 87 V C 2.510 178.691 176.094 0.145 0.000 1.041 87 V CA 1.537 63.901 62.300 0.107 0.000 1.025 87 V CB -1.466 30.419 31.823 0.104 0.000 0.656 87 V HN -0.012 nan 8.190 nan 0.000 0.451 88 Y N 1.485 121.803 120.300 0.030 0.000 2.181 88 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 88 Y C 2.254 178.172 175.900 0.030 0.000 1.146 88 Y CA 2.035 60.151 58.100 0.027 0.000 1.164 88 Y CB -0.226 38.242 38.460 0.013 0.000 0.982 88 Y HN 0.285 nan 8.280 nan 0.000 0.515 89 D N -0.092 120.410 120.400 0.170 0.000 2.310 89 D HA -0.059 4.580 4.640 -0.001 0.000 0.212 89 D C 1.233 177.536 176.300 0.005 0.000 0.965 89 D CA 1.014 55.054 54.000 0.066 0.000 0.879 89 D CB -0.290 40.573 40.800 0.105 0.000 0.921 89 D HN 0.385 nan 8.370 nan 0.000 0.510 93 A N 0.185 122.918 122.820 -0.145 0.000 1.933 93 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 93 A C 2.176 179.664 177.584 -0.160 0.000 1.175 93 A CA 2.180 54.143 52.037 -0.124 0.000 0.628 93 A CB -0.684 18.296 19.000 -0.034 0.000 0.814 93 A HN 0.348 nan 8.150 nan 0.000 0.444 94 V N -0.041 119.714 119.914 -0.264 0.000 2.379 94 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 94 V C 2.600 178.414 176.094 -0.467 0.000 1.044 94 V CA 2.103 64.092 62.300 -0.519 0.000 1.036 94 V CB -0.784 30.610 31.823 -0.716 0.000 0.664 94 V HN 0.530 nan 8.190 nan 0.000 0.453 95 R N -0.197 120.077 120.500 -0.377 0.000 2.092 95 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 95 R C 2.512 178.698 176.300 -0.190 0.000 1.119 95 R CA 1.174 57.089 56.100 -0.309 0.000 0.970 95 R CB -0.365 29.719 30.300 -0.359 0.000 0.864 95 R HN 0.459 nan 8.270 nan 0.000 0.440 96 R N 0.553 120.924 120.500 -0.216 0.000 2.103 96 R HA -0.150 4.190 4.340 -0.001 0.000 0.242 96 R C 2.372 178.677 176.300 0.009 0.000 1.142 96 R CA 1.554 57.536 56.100 -0.196 0.000 0.960 96 R CB -0.447 29.596 30.300 -0.428 0.000 0.858 96 R HN 0.230 nan 8.270 nan 0.000 0.439 97 A N 1.536 124.336 122.820 -0.034 0.000 1.883 97 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 97 A C 1.486 179.080 177.584 0.017 0.000 1.186 97 A CA 1.346 53.405 52.037 0.037 0.000 0.624 97 A CB -0.667 18.413 19.000 0.134 0.000 0.822 97 A HN 0.434 nan 8.150 nan 0.000 0.444 104 F N 2.162 122.089 119.950 -0.039 0.000 2.171 104 F HA -0.020 4.507 4.527 -0.001 0.000 0.300 104 F C 1.486 177.299 175.800 0.022 0.000 1.090 104 F CA 2.429 60.432 58.000 0.005 0.000 1.293 104 F CB 0.265 39.289 39.000 0.040 0.000 1.013 104 F HN 0.290 nan 8.300 nan 0.000 0.486 108 E N -0.552 119.618 120.200 -0.049 0.000 2.130 108 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 108 E C 2.682 179.271 176.600 -0.018 0.000 0.998 108 E CA 2.314 58.691 56.400 -0.038 0.000 0.806 108 E CB 0.034 29.710 29.700 -0.040 0.000 0.738 108 E HN 0.643 nan 8.360 nan 0.000 0.459 109 T N -2.038 112.507 114.554 -0.015 0.000 2.746 109 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 109 T C 1.971 176.686 174.700 0.026 0.000 1.039 109 T CA 1.190 63.291 62.100 0.001 0.000 1.142 109 T CB -0.681 68.185 68.868 -0.004 0.000 0.866 109 T HN 0.228 nan 8.240 nan 0.000 0.444 110 G N 0.520 109.337 108.800 0.028 0.000 2.408 110 G HA2 0.007 3.967 3.960 -0.001 0.000 0.215 110 G HA3 0.007 3.967 3.960 -0.001 0.000 0.215 110 G C 1.637 176.618 174.900 0.135 0.000 1.156 110 G CA 0.522 45.667 45.100 0.074 0.000 0.793 110 G HN 0.459 nan 8.290 nan 0.000 0.535 111 V N 1.590 121.528 119.914 0.039 0.000 2.548 111 V HA -0.064 4.056 4.120 -0.001 0.000 0.249 111 V C 3.277 179.461 176.094 0.150 0.000 1.055 111 V CA 1.612 63.923 62.300 0.018 0.000 1.065 111 V CB -0.551 31.209 31.823 -0.105 0.000 0.681 111 V HN 0.438 nan 8.190 nan 0.000 0.462 112 A N 0.669 123.540 122.820 0.085 0.000 1.997 112 A HA -0.196 4.124 4.320 -0.001 0.000 0.221 112 A C 2.190 179.831 177.584 0.094 0.000 1.172 112 A CA 1.965 54.044 52.037 0.070 0.000 0.645 112 A CB -0.937 18.081 19.000 0.030 0.000 0.813 112 A HN 0.588 nan 8.150 nan 0.000 0.454 113 G N -2.813 106.062 108.800 0.126 0.000 3.026 113 G HA2 0.242 4.202 3.960 -0.001 0.000 0.208 113 G HA3 0.242 4.202 3.960 -0.001 0.000 0.208 113 G C 0.415 175.241 174.900 -0.123 0.000 1.169 113 G CA 0.011 45.116 45.100 0.007 0.000 0.788 113 G HN 0.398 nan 8.290 nan 0.000 0.533 114 F N 0.660 120.599 119.950 -0.017 0.000 2.730 114 F HA 0.236 4.762 4.527 -0.002 0.000 0.295 114 F C 2.118 177.919 175.800 0.001 0.000 1.143 114 F CA -0.305 57.691 58.000 -0.007 0.000 1.367 114 F CB 0.171 39.151 39.000 -0.033 0.000 0.970 114 F HN -0.051 nan 8.300 nan 0.000 0.514 115 T N 0.083 114.690 114.554 0.088 0.000 2.620 115 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 115 T C 2.016 176.746 174.700 0.050 0.000 1.044 115 T CA 2.024 64.159 62.100 0.059 0.000 1.161 115 T CB -0.129 68.751 68.868 0.019 0.000 0.862 115 T HN 0.286 nan 8.240 nan 0.000 0.438 116 N N 1.190 119.906 118.700 0.027 0.000 2.084 116 N HA -0.008 4.732 4.740 -0.001 0.000 0.190 116 N C 1.264 176.803 175.510 0.049 0.000 1.030 116 N CA 0.521 53.583 53.050 0.020 0.000 0.849 116 N CB -0.551 37.933 38.487 -0.005 0.000 1.012 116 N HN 0.331 nan 8.380 nan 0.000 0.423 123 Q N 1.068 120.744 119.800 -0.207 0.000 2.403 123 Q HA 0.139 4.478 4.340 -0.001 0.000 0.203 123 Q C -0.438 175.335 176.000 -0.379 0.000 0.932 123 Q CA 0.434 56.102 55.803 -0.226 0.000 0.945 123 Q CB 0.454 29.086 28.738 -0.177 0.000 1.045 123 Q HN 0.119 nan 8.270 nan 0.000 0.511 124 K N -0.288 119.695 120.400 -0.695 0.000 3.341 124 K HA -0.206 4.114 4.320 -0.001 0.000 0.305 124 K C -0.658 175.204 176.600 -1.232 0.000 1.270 124 K CA 0.651 56.196 56.287 -1.236 0.000 0.897 124 K CB -1.383 30.799 32.500 -0.530 0.000 1.264 124 K HN 0.296 nan 8.250 nan 0.000 0.468 125 R N 0.529 120.566 120.500 -0.772 0.000 3.266 125 R HA 0.088 4.427 4.340 -0.001 0.000 0.224 125 R C 0.817 176.955 176.300 -0.270 0.000 1.525 125 R CA -0.239 55.607 56.100 -0.422 0.000 1.364 125 R CB -0.370 29.795 30.300 -0.225 0.000 1.276 125 R HN 0.255 nan 8.270 nan 0.000 0.660 126 W N 0.794 122.097 121.300 0.005 0.000 2.333 126 W HA -0.177 4.483 4.660 0.001 0.000 0.316 126 W C 1.236 177.763 176.519 0.015 0.000 1.215 126 W CA 0.684 58.034 57.345 0.008 0.000 1.278 126 W CB -0.132 29.327 29.460 -0.001 0.000 1.154 126 W HN 0.380 nan 8.180 nan 0.000 0.486 127 D N 0.130 120.657 120.400 0.212 0.000 2.117 127 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 127 D C 1.783 178.138 176.300 0.092 0.000 0.987 127 D CA 1.639 55.718 54.000 0.131 0.000 0.829 127 D CB -0.318 40.536 40.800 0.089 0.000 0.961 127 D HN 0.240 nan 8.370 nan 0.000 0.460 128 E N -0.008 120.229 120.200 0.062 0.000 2.072 128 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 128 E C 2.093 178.731 176.600 0.062 0.000 0.985 128 E CA 0.874 57.297 56.400 0.039 0.000 0.801 128 E CB -0.055 29.647 29.700 0.004 0.000 0.750 128 E HN 0.228 nan 8.360 nan 0.000 0.452 129 A N 1.250 124.124 122.820 0.090 0.000 1.940 129 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 129 A C 2.352 180.030 177.584 0.158 0.000 1.176 129 A CA 1.735 53.850 52.037 0.130 0.000 0.631 129 A CB -0.673 18.433 19.000 0.177 0.000 0.814 129 A HN 0.308 nan 8.150 nan 0.000 0.446 130 A N -0.802 122.112 122.820 0.157 0.000 1.930 130 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 130 A C 2.231 179.865 177.584 0.084 0.000 1.175 130 A CA 1.715 53.836 52.037 0.140 0.000 0.627 130 A CB -0.755 18.318 19.000 0.122 0.000 0.815 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 V N 0.881 120.829 119.914 0.056 0.000 2.323 131 V HA -0.136 3.984 4.120 -0.001 0.000 0.244 131 V C 1.591 177.689 176.094 0.008 0.000 1.041 131 V CA 1.288 63.592 62.300 0.007 0.000 1.025 131 V CB -0.870 30.958 31.823 0.007 0.000 0.656 131 V HN 0.685 nan 8.190 nan 0.000 0.451 135 K N 2.445 122.792 120.400 -0.089 0.000 2.502 135 K HA 0.425 4.745 4.320 -0.001 0.000 0.244 135 K C -0.349 176.270 176.600 0.032 0.000 1.249 135 K CA 0.619 56.884 56.287 -0.037 0.000 1.193 135 K CB -0.080 32.394 32.500 -0.042 0.000 1.674 135 K HN 0.572 nan 8.250 nan 0.000 0.302 136 S N -1.270 114.511 115.700 0.134 0.000 2.565 136 S HA 0.268 4.738 4.470 -0.001 0.000 0.269 136 S C 0.469 175.227 174.600 0.264 0.000 1.153 136 S CA -1.199 57.116 58.200 0.191 0.000 0.835 136 S CB 1.771 65.206 63.200 0.393 0.000 1.122 136 S HN 0.474 nan 8.310 nan 0.000 0.462 137 R N -0.242 120.396 120.500 0.230 0.000 2.096 137 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 137 R C 1.838 178.325 176.300 0.312 0.000 1.127 137 R CA 1.906 58.138 56.100 0.221 0.000 0.968 137 R CB -0.455 29.950 30.300 0.176 0.000 0.861 137 R HN 0.786 nan 8.270 nan 0.000 0.440 138 W N 0.725 122.159 121.300 0.223 0.000 2.302 138 W HA -0.327 4.334 4.660 0.001 0.000 0.320 138 W C 1.860 178.513 176.519 0.222 0.000 1.241 138 W CA 2.044 59.530 57.345 0.235 0.000 1.264 138 W CB -0.992 28.670 29.460 0.337 0.000 1.154 138 W HN 0.202 nan 8.180 nan 0.000 0.483 139 Y N 1.587 121.912 120.300 0.042 0.000 2.224 139 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 139 Y C 2.099 177.917 175.900 -0.135 0.000 1.146 139 Y CA 2.677 60.622 58.100 -0.258 0.000 1.182 139 Y CB -0.890 37.518 38.460 -0.087 0.000 0.983 139 Y HN 0.042 nan 8.280 nan 0.000 0.524 140 N N -0.666 118.114 118.700 0.133 0.000 2.331 140 N HA -0.155 4.585 4.740 -0.001 0.000 0.180 140 N C 1.619 177.097 175.510 -0.052 0.000 1.019 140 N CA 1.178 54.246 53.050 0.029 0.000 0.881 140 N CB -0.042 38.507 38.487 0.103 0.000 0.972 140 N HN 0.346 nan 8.380 nan 0.000 0.435 141 Q N -0.430 119.361 119.800 -0.015 0.000 2.123 141 Q HA 0.053 4.393 4.340 -0.001 0.000 0.196 141 Q C 0.541 176.493 176.000 -0.081 0.000 0.958 141 Q CA 1.093 56.884 55.803 -0.021 0.000 0.841 141 Q CB -0.050 28.716 28.738 0.048 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.455 142 T N -1.816 112.650 114.554 -0.147 0.000 3.410 142 T HA 0.311 4.661 4.350 -0.001 0.000 0.328 142 T C -2.347 172.137 174.700 -0.361 0.000 1.567 142 T CA -1.634 60.358 62.100 -0.181 0.000 1.626 142 T CB 1.407 70.234 68.868 -0.069 0.000 0.939 142 T HN -0.113 nan 8.240 nan 0.000 0.656 143 P HA -0.054 nan 4.420 nan 0.000 0.216 143 P C 1.233 178.254 177.300 -0.464 0.000 1.153 143 P CA 1.018 63.728 63.100 -0.651 0.000 0.844 143 P CB 0.209 31.528 31.700 -0.634 0.000 0.787 144 N N 0.086 118.610 118.700 -0.293 0.000 2.120 144 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 144 N C 1.989 177.384 175.510 -0.192 0.000 1.024 144 N CA 1.056 53.979 53.050 -0.211 0.000 0.852 144 N CB -0.843 37.555 38.487 -0.149 0.000 1.003 144 N HN 0.198 nan 8.380 nan 0.000 0.424 145 R N 0.861 121.259 120.500 -0.169 0.000 2.066 145 R HA 0.029 4.368 4.340 -0.001 0.000 0.232 145 R C 2.070 178.290 176.300 -0.134 0.000 1.131 145 R CA 1.330 57.377 56.100 -0.088 0.000 0.955 145 R CB -0.272 30.035 30.300 0.011 0.000 0.851 145 R HN 0.162 nan 8.270 nan 0.000 0.432 146 A N 1.532 124.106 122.820 -0.411 0.000 1.892 146 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 146 A C 1.984 179.377 177.584 -0.318 0.000 1.188 146 A CA 1.913 53.481 52.037 -0.781 0.000 0.631 146 A CB -0.485 17.727 19.000 -1.312 0.000 0.822 146 A HN 0.403 nan 8.150 nan 0.000 0.447 147 K N -0.706 119.568 120.400 -0.210 0.000 2.063 147 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 147 K C 2.314 178.894 176.600 -0.034 0.000 1.048 147 K CA 1.610 57.865 56.287 -0.054 0.000 0.928 147 K CB -0.259 32.203 32.500 -0.063 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.589 121.039 120.500 -0.083 0.000 2.083 148 R HA -0.114 4.226 4.340 -0.001 0.000 0.237 148 R C 2.399 178.769 176.300 0.118 0.000 1.137 148 R CA 1.377 57.415 56.100 -0.103 0.000 0.951 148 R CB -0.503 29.569 30.300 -0.380 0.000 0.851 148 R HN 0.022 nan 8.270 nan 0.000 0.434 149 V N 1.312 121.348 119.914 0.204 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.264 178.502 176.094 0.239 0.000 1.047 149 V CA 1.642 64.127 62.300 0.308 0.000 1.035 149 V CB -0.358 31.741 31.823 0.459 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N 0.006 120.710 120.570 0.224 0.000 2.208 150 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 150 I C 2.515 178.694 176.117 0.103 0.000 1.097 150 I CA 1.928 63.340 61.300 0.186 0.000 1.363 150 I CB -0.536 37.564 38.000 0.167 0.000 1.051 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N 0.216 114.814 114.554 0.073 0.000 2.821 151 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 151 T C 1.113 175.809 174.700 -0.006 0.000 1.046 151 T CA 1.011 63.131 62.100 0.033 0.000 1.139 151 T CB -0.282 68.600 68.868 0.023 0.000 0.871 151 T HN 0.348 nan 8.240 nan 0.000 0.454 155 T N -2.270 112.155 114.554 -0.216 0.000 3.035 155 T HA 0.216 4.566 4.350 -0.001 0.000 0.259 155 T C 1.371 175.872 174.700 -0.332 0.000 1.078 155 T CA 1.146 63.115 62.100 -0.218 0.000 1.132 155 T CB 0.635 69.429 68.868 -0.123 0.000 0.900 155 T HN 0.575 nan 8.240 nan 0.000 0.480 156 G N 1.722 110.265 108.800 -0.428 0.000 2.153 156 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 156 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 156 G C 0.261 174.923 174.900 -0.397 0.000 0.994 156 G CA 0.853 45.675 45.100 -0.463 0.000 0.698 156 G HN 1.233 nan 8.290 nan 0.000 0.521 157 T N -4.630 109.724 114.554 -0.333 0.000 2.910 157 T HA 0.597 4.947 4.350 -0.001 0.000 0.287 157 T C 0.394 174.931 174.700 -0.272 0.000 1.050 157 T CA -0.473 61.465 62.100 -0.270 0.000 1.011 157 T CB 1.380 70.194 68.868 -0.089 0.000 1.195 157 T HN 0.293 nan 8.240 nan 0.000 0.540 158 W N 0.212 121.526 121.300 0.022 0.000 3.325 158 W HA 0.249 4.909 4.660 0.000 0.000 0.370 158 W C 0.842 177.433 176.519 0.120 0.000 1.169 158 W CA -0.607 56.787 57.345 0.082 0.000 1.874 158 W CB 0.177 29.664 29.460 0.044 0.000 1.076 158 W HN 0.716 nan 8.180 nan 0.000 0.684 159 D N 0.828 121.357 120.400 0.214 0.000 2.190 159 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 159 D C 2.182 178.559 176.300 0.129 0.000 0.992 159 D CA 1.584 55.672 54.000 0.147 0.000 0.854 159 D CB -0.571 40.273 40.800 0.073 0.000 0.936 159 D HN 0.217 nan 8.370 nan 0.000 0.462 160 A N -0.410 122.489 122.820 0.132 0.000 2.172 160 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 160 A C 1.246 178.752 177.584 -0.131 0.000 1.154 160 A CA 0.690 52.717 52.037 -0.017 0.000 0.701 160 A CB -0.534 18.426 19.000 -0.067 0.000 0.789 160 A HN 0.251 nan 8.150 nan 0.000 0.465 161 Y N -0.152 120.224 120.300 0.127 0.000 2.458 161 Y HA 0.234 4.783 4.550 -0.001 0.000 0.256 161 Y C 0.966 176.901 175.900 0.059 0.000 1.159 161 Y CA -0.021 58.141 58.100 0.103 0.000 1.261 161 Y CB 0.321 38.869 38.460 0.146 0.000 1.119 161 Y HN 0.137 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543