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 2cfx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.149 176.300 -0.252 0.000 1.140 1 M CA 0.000 54.994 55.300 -0.509 0.000 0.988 1 M CB 0.000 31.923 32.600 -1.128 0.000 1.302 2 K N 3.852 124.135 120.400 -0.196 0.000 2.264 2 K HA 0.656 4.976 4.320 -0.000 0.000 0.277 2 K C -1.037 175.490 176.600 -0.122 0.000 1.067 2 K CA -0.382 55.833 56.287 -0.121 0.000 0.900 2 K CB 0.630 33.082 32.500 -0.081 0.000 1.124 2 K HN 0.594 nan 8.250 nan 0.000 0.469 3 L N 2.952 124.114 121.223 -0.102 0.000 2.426 3 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 3 L C 0.722 177.559 176.870 -0.056 0.000 1.169 3 L CA 0.466 55.258 54.840 -0.080 0.000 0.836 3 L CB 1.084 43.105 42.059 -0.063 0.000 1.112 3 L HN 0.982 nan 8.230 nan 0.000 0.465 4 D N 0.312 120.684 120.400 -0.047 0.000 2.654 4 D HA 0.191 4.831 4.640 -0.000 0.000 0.255 4 D C 0.396 176.680 176.300 -0.026 0.000 1.101 4 D CA -0.642 53.337 54.000 -0.034 0.000 1.116 4 D CB 0.493 41.274 40.800 -0.031 0.000 1.348 4 D HN 0.284 nan 8.370 nan 0.000 0.609 5 Q N -0.600 119.188 119.800 -0.020 0.000 2.170 5 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 5 Q C 1.664 177.657 176.000 -0.012 0.000 0.976 5 Q CA 1.494 57.288 55.803 -0.015 0.000 0.858 5 Q CB -0.335 28.395 28.738 -0.013 0.000 0.907 5 Q HN 0.619 nan 8.270 nan 0.000 0.433 6 I N 0.458 121.021 120.570 -0.013 0.000 2.315 6 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 6 I C 1.428 177.541 176.117 -0.007 0.000 1.117 6 I CA 1.242 62.537 61.300 -0.008 0.000 1.404 6 I CB -0.862 37.133 38.000 -0.008 0.000 1.071 6 I HN 0.238 nan 8.210 nan 0.000 0.419 7 D N 1.296 121.688 120.400 -0.013 0.000 2.123 7 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 7 D C 2.438 178.732 176.300 -0.010 0.000 0.992 7 D CA 1.134 55.125 54.000 -0.014 0.000 0.833 7 D CB -0.147 40.636 40.800 -0.028 0.000 0.954 7 D HN 0.317 nan 8.370 nan 0.000 0.455 8 L N 0.762 121.978 121.223 -0.012 0.000 2.093 8 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 8 L C 1.955 178.822 176.870 -0.004 0.000 1.085 8 L CA 0.779 55.613 54.840 -0.010 0.000 0.755 8 L CB -0.422 41.629 42.059 -0.013 0.000 0.904 8 L HN -0.017 nan 8.230 nan 0.000 0.435 9 N N 0.446 119.145 118.700 -0.002 0.000 2.270 9 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 9 N C 1.913 177.427 175.510 0.008 0.000 1.016 9 N CA 1.112 54.163 53.050 0.002 0.000 0.870 9 N CB -0.128 38.360 38.487 0.002 0.000 0.979 9 N HN 0.315 nan 8.380 nan 0.000 0.431 10 I N 1.180 121.756 120.570 0.010 0.000 2.142 10 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 10 I C 1.994 178.125 176.117 0.024 0.000 1.078 10 I CA 0.974 62.286 61.300 0.020 0.000 1.343 10 I CB -0.199 37.815 38.000 0.023 0.000 1.046 10 I HN 0.008 nan 8.210 nan 0.000 0.405 11 I N 0.390 120.968 120.570 0.013 0.000 2.163 11 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 11 I C 2.515 178.636 176.117 0.007 0.000 1.085 11 I CA 1.240 62.544 61.300 0.006 0.000 1.347 11 I CB -0.524 37.472 38.000 -0.007 0.000 1.044 11 I HN 0.242 nan 8.210 nan 0.000 0.408 12 E N 0.644 120.847 120.200 0.006 0.000 2.085 12 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 12 E C 2.092 178.700 176.600 0.014 0.000 0.994 12 E CA 1.127 57.531 56.400 0.007 0.000 0.801 12 E CB -0.364 29.339 29.700 0.004 0.000 0.743 12 E HN 0.445 nan 8.360 nan 0.000 0.453 13 E N 0.500 120.711 120.200 0.018 0.000 2.072 13 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 13 E C 2.381 179.002 176.600 0.036 0.000 0.985 13 E CA 0.425 56.839 56.400 0.024 0.000 0.801 13 E CB -0.266 29.448 29.700 0.024 0.000 0.750 13 E HN 0.269 nan 8.360 nan 0.000 0.452 14 L N 0.443 121.695 121.223 0.047 0.000 2.156 14 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 14 L C 2.335 179.238 176.870 0.056 0.000 1.095 14 L CA 0.888 55.773 54.840 0.075 0.000 0.770 14 L CB -0.186 41.940 42.059 0.112 0.000 0.914 14 L HN 0.041 nan 8.230 nan 0.000 0.439 15 K N 0.638 121.055 120.400 0.027 0.000 2.009 15 K HA -0.223 4.096 4.320 -0.000 0.000 0.210 15 K C 2.610 179.224 176.600 0.025 0.000 1.049 15 K CA 2.147 58.444 56.287 0.017 0.000 0.929 15 K CB -0.293 32.211 32.500 0.006 0.000 0.714 15 K HN 0.247 nan 8.250 nan 0.000 0.440 16 K N 1.099 121.513 120.400 0.024 0.000 2.097 16 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 16 K C 0.663 177.280 176.600 0.029 0.000 1.049 16 K CA 1.999 58.300 56.287 0.023 0.000 0.933 16 K CB -0.310 32.202 32.500 0.019 0.000 0.717 16 K HN 0.346 nan 8.250 nan 0.000 0.442 17 D N -1.897 118.526 120.400 0.038 0.000 2.591 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.222 17 D C 0.282 176.621 176.300 0.065 0.000 1.360 17 D CA 0.305 54.331 54.000 0.044 0.000 0.967 17 D CB 1.245 42.064 40.800 0.031 0.000 1.456 17 D HN 0.060 nan 8.370 nan 0.000 0.588 18 S N 3.179 118.934 115.700 0.092 0.000 2.593 18 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 18 S C 1.411 176.076 174.600 0.108 0.000 0.966 18 S CA -0.067 58.233 58.200 0.168 0.000 0.914 18 S CB 0.021 63.378 63.200 0.261 0.000 0.776 18 S HN 0.448 nan 8.310 nan 0.000 0.523 19 R N 0.465 120.993 120.500 0.047 0.000 2.316 19 R HA 0.267 4.606 4.340 -0.000 0.000 0.202 19 R C -0.015 176.275 176.300 -0.017 0.000 1.029 19 R CA 0.067 56.166 56.100 -0.002 0.000 1.018 19 R CB -0.356 29.946 30.300 0.004 0.000 0.888 19 R HN 0.444 nan 8.270 nan 0.000 0.471 20 L N 2.203 123.428 121.223 0.004 0.000 2.499 20 L HA -0.009 4.331 4.340 -0.000 0.000 0.273 20 L C 0.854 177.714 176.870 -0.016 0.000 1.195 20 L CA -0.139 54.702 54.840 0.002 0.000 0.882 20 L CB 0.680 42.751 42.059 0.020 0.000 1.133 20 L HN 0.168 nan 8.230 nan 0.000 0.483 21 S N 3.222 118.912 115.700 -0.017 0.000 2.589 21 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 21 S C 1.171 175.764 174.600 -0.010 0.000 1.342 21 S CA -0.788 57.400 58.200 -0.021 0.000 1.005 21 S CB 1.032 64.222 63.200 -0.017 0.000 0.909 21 S HN 0.542 nan 8.310 nan 0.000 0.555 22 M N 0.787 120.381 119.600 -0.010 0.000 2.159 22 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 22 M C 2.304 178.605 176.300 0.002 0.000 1.063 22 M CA 1.443 56.743 55.300 -0.000 0.000 1.110 22 M CB -1.561 31.039 32.600 -0.000 0.000 1.374 22 M HN 0.900 nan 8.290 nan 0.000 0.411 23 R N 1.211 121.711 120.500 -0.001 0.000 2.103 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 23 R C 1.877 178.178 176.300 0.001 0.000 1.132 23 R CA 2.299 58.399 56.100 -0.000 0.000 0.925 23 R CB -0.301 29.997 30.300 -0.002 0.000 0.842 23 R HN 0.485 nan 8.270 nan 0.000 0.430 24 E N 0.421 120.621 120.200 0.001 0.000 2.209 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 24 E C 1.977 178.581 176.600 0.007 0.000 0.993 24 E CA 1.059 57.461 56.400 0.003 0.000 0.819 24 E CB -0.190 29.512 29.700 0.003 0.000 0.745 24 E HN 0.264 nan 8.360 nan 0.000 0.477 25 L N 0.716 121.944 121.223 0.009 0.000 2.131 25 L HA 0.073 4.413 4.340 -0.000 0.000 0.206 25 L C 2.227 179.103 176.870 0.012 0.000 1.087 25 L CA 1.767 56.616 54.840 0.014 0.000 0.767 25 L CB -0.625 41.446 42.059 0.020 0.000 0.917 25 L HN 0.088 nan 8.230 nan 0.000 0.441 26 G N -0.584 108.221 108.800 0.009 0.000 2.442 26 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.219 26 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.219 26 G C 1.802 176.706 174.900 0.006 0.000 1.141 26 G CA 0.830 45.935 45.100 0.007 0.000 0.763 26 G HN 0.415 nan 8.290 nan 0.000 0.554 27 R N 0.490 120.993 120.500 0.005 0.000 2.092 27 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 27 R C 2.400 178.703 176.300 0.005 0.000 1.119 27 R CA 1.502 57.604 56.100 0.004 0.000 0.970 27 R CB -0.178 30.124 30.300 0.004 0.000 0.864 27 R HN 0.305 nan 8.270 nan 0.000 0.440 28 K N 0.103 120.507 120.400 0.007 0.000 2.044 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 28 K C 1.870 178.474 176.600 0.007 0.000 1.049 28 K CA 1.517 57.809 56.287 0.007 0.000 0.945 28 K CB -0.029 32.477 32.500 0.010 0.000 0.724 28 K HN 0.288 nan 8.250 nan 0.000 0.440 29 I N -2.233 118.342 120.570 0.007 0.000 3.860 29 I HA 0.166 4.335 4.170 -0.000 0.000 0.319 29 I C -0.791 175.329 176.117 0.004 0.000 1.279 29 I CA -0.252 61.051 61.300 0.006 0.000 1.220 29 I CB 0.249 38.254 38.000 0.008 0.000 1.027 29 I HN -0.130 nan 8.210 nan 0.000 0.428 30 K N 2.037 122.439 120.400 0.004 0.000 4.278 30 K HA -0.018 4.301 4.320 -0.000 0.000 0.306 30 K C -1.071 175.530 176.600 0.003 0.000 1.041 30 K CA 0.470 56.759 56.287 0.003 0.000 0.957 30 K CB -1.789 30.712 32.500 0.002 0.000 1.522 30 K HN 0.518 nan 8.250 nan 0.000 0.437 31 L N 0.686 121.912 121.223 0.004 0.000 2.466 31 L HA 0.334 4.674 4.340 -0.000 0.000 0.258 31 L C 0.570 177.443 176.870 0.004 0.000 0.973 31 L CA -0.901 53.941 54.840 0.004 0.000 0.826 31 L CB 2.289 44.351 42.059 0.005 0.000 1.372 31 L HN 0.448 nan 8.230 nan 0.000 0.409 32 S N 1.373 117.075 115.700 0.004 0.000 2.573 32 S HA 0.134 4.604 4.470 -0.000 0.000 0.277 32 S C -1.989 172.614 174.600 0.005 0.000 1.346 32 S CA -0.966 57.236 58.200 0.004 0.000 1.034 32 S CB 0.372 63.574 63.200 0.003 0.000 0.879 32 S HN 0.469 nan 8.310 nan 0.000 0.528 33 P HA -0.057 nan 4.420 nan 0.000 0.215 33 P C -1.256 176.048 177.300 0.006 0.000 1.157 33 P CA 1.370 64.473 63.100 0.005 0.000 0.868 33 P CB -1.348 30.354 31.700 0.003 0.000 0.788 34 P HA -0.085 nan 4.420 nan 0.000 0.219 34 P C 1.868 179.174 177.300 0.010 0.000 1.150 34 P CA 1.469 64.573 63.100 0.008 0.000 0.814 34 P CB -0.217 31.488 31.700 0.007 0.000 0.787 35 S N -0.418 115.287 115.700 0.008 0.000 2.368 35 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 35 S C 1.977 176.583 174.600 0.010 0.000 1.029 35 S CA 1.239 59.444 58.200 0.008 0.000 0.988 35 S CB -1.039 62.164 63.200 0.005 0.000 0.838 35 S HN -0.111 nan 8.310 nan 0.000 0.462 36 V N 2.175 122.095 119.914 0.011 0.000 2.255 36 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 36 V C 2.994 179.101 176.094 0.021 0.000 1.051 36 V CA 2.291 64.601 62.300 0.015 0.000 1.018 36 V CB -1.931 29.901 31.823 0.014 0.000 0.641 36 V HN 0.833 nan 8.190 nan 0.000 0.445 37 T N -0.760 113.805 114.554 0.018 0.000 2.746 37 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 37 T C 1.764 176.481 174.700 0.029 0.000 1.039 37 T CA 1.800 63.913 62.100 0.022 0.000 1.142 37 T CB -0.340 68.537 68.868 0.015 0.000 0.866 37 T HN 0.511 nan 8.240 nan 0.000 0.444 38 E N 1.615 121.831 120.200 0.026 0.000 2.023 38 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 38 E C 2.497 179.119 176.600 0.036 0.000 1.003 38 E CA 1.409 57.828 56.400 0.031 0.000 0.809 38 E CB -0.383 29.332 29.700 0.025 0.000 0.755 38 E HN 0.575 nan 8.360 nan 0.000 0.449 39 R N -0.299 120.217 120.500 0.026 0.000 2.103 39 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 39 R C 2.471 178.796 176.300 0.041 0.000 1.142 39 R CA 1.631 57.745 56.100 0.023 0.000 0.960 39 R CB -0.575 29.733 30.300 0.012 0.000 0.858 39 R HN 0.153 nan 8.270 nan 0.000 0.439 40 V N 0.713 120.658 119.914 0.052 0.000 2.427 40 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 40 V C 2.996 179.146 176.094 0.093 0.000 1.051 40 V CA 2.344 64.691 62.300 0.078 0.000 1.048 40 V CB -0.957 30.916 31.823 0.083 0.000 0.666 40 V HN 0.507 nan 8.190 nan 0.000 0.456 41 R N -0.050 120.497 120.500 0.079 0.000 2.080 41 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 41 R C 2.112 178.482 176.300 0.116 0.000 1.137 41 R CA 2.080 58.232 56.100 0.087 0.000 0.943 41 R CB -1.303 29.038 30.300 0.068 0.000 0.846 41 R HN 0.657 nan 8.270 nan 0.000 0.431 42 Q N 0.511 120.384 119.800 0.121 0.000 2.030 42 Q HA -0.088 4.251 4.340 -0.000 0.000 0.204 42 Q C 2.488 178.603 176.000 0.193 0.000 0.986 42 Q CA 1.717 57.630 55.803 0.183 0.000 0.843 42 Q CB -0.405 28.384 28.738 0.087 0.000 0.904 42 Q HN 0.622 nan 8.270 nan 0.000 0.420 43 L N 0.668 121.953 121.223 0.103 0.000 2.081 43 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 43 L C 2.302 179.244 176.870 0.119 0.000 1.080 43 L CA 1.383 56.275 54.840 0.087 0.000 0.754 43 L CB -0.377 41.713 42.059 0.051 0.000 0.893 43 L HN 0.309 nan 8.230 nan 0.000 0.433 44 E N -0.724 119.551 120.200 0.125 0.000 2.122 44 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 44 E C 2.337 178.996 176.600 0.100 0.000 0.977 44 E CA 1.221 57.686 56.400 0.108 0.000 0.820 44 E CB 0.081 29.860 29.700 0.132 0.000 0.770 44 E HN 0.496 nan 8.360 nan 0.000 0.462 45 S N 0.285 116.058 115.700 0.122 0.000 2.395 45 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 45 S C 1.580 176.173 174.600 -0.012 0.000 1.027 45 S CA 0.458 58.686 58.200 0.048 0.000 0.965 45 S CB -0.381 62.840 63.200 0.034 0.000 0.812 45 S HN 0.120 nan 8.310 nan 0.000 0.482 46 F N 2.597 122.553 119.950 0.009 0.000 2.816 46 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 46 F C 1.981 177.781 175.800 -0.000 0.000 1.178 46 F CA 0.250 58.253 58.000 0.004 0.000 1.421 46 F CB -0.461 38.541 39.000 0.003 0.000 1.114 46 F HN 0.450 nan 8.300 nan 0.000 0.573 47 G N 0.205 109.084 108.800 0.132 0.000 2.155 47 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 47 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 47 G C 1.108 176.042 174.900 0.057 0.000 0.983 47 G CA 0.624 45.765 45.100 0.069 0.000 0.676 47 G HN 0.374 nan 8.290 nan 0.000 0.528 48 I N 0.376 120.988 120.570 0.071 0.000 2.226 48 I HA 0.085 4.255 4.170 -0.000 0.000 0.245 48 I C 1.726 177.835 176.117 -0.014 0.000 1.100 48 I CA 1.146 62.462 61.300 0.028 0.000 1.374 48 I CB -0.077 37.935 38.000 0.020 0.000 1.057 48 I HN 0.340 nan 8.210 nan 0.000 0.413 49 I N 0.727 121.279 120.570 -0.030 0.000 2.315 49 I HA 0.098 4.267 4.170 -0.000 0.000 0.291 49 I C 1.124 177.173 176.117 -0.113 0.000 1.006 49 I CA -0.020 61.210 61.300 -0.117 0.000 1.265 49 I CB 1.131 39.019 38.000 -0.187 0.000 1.387 49 I HN 0.048 nan 8.210 nan 0.000 0.475 50 K N 3.962 124.287 120.400 -0.125 0.000 2.214 50 K HA 0.154 4.473 4.320 -0.000 0.000 0.201 50 K C 0.386 176.935 176.600 -0.086 0.000 1.049 50 K CA 0.471 56.717 56.287 -0.070 0.000 0.978 50 K CB 0.581 33.057 32.500 -0.040 0.000 0.842 50 K HN 0.585 nan 8.250 nan 0.000 0.474 51 Q N -0.463 119.242 119.800 -0.159 0.000 2.386 51 Q HA 0.192 4.532 4.340 -0.000 0.000 0.274 51 Q C -1.905 173.950 176.000 -0.242 0.000 1.011 51 Q CA -0.660 55.070 55.803 -0.123 0.000 0.867 51 Q CB 1.311 30.031 28.738 -0.029 0.000 1.409 51 Q HN 0.004 nan 8.270 nan 0.000 0.395 52 Y N 1.465 121.773 120.300 0.013 0.000 2.383 52 Y HA 0.523 5.073 4.550 -0.000 0.000 0.344 52 Y C 0.601 176.507 175.900 0.010 0.000 0.986 52 Y CA 0.035 58.142 58.100 0.012 0.000 1.175 52 Y CB 1.962 40.428 38.460 0.010 0.000 1.152 52 Y HN 0.624 nan 8.280 nan 0.000 0.511 53 T N 3.005 117.629 114.554 0.116 0.000 2.626 53 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 53 T C -1.952 172.783 174.700 0.059 0.000 0.983 53 T CA -0.597 61.544 62.100 0.068 0.000 1.059 53 T CB 1.073 69.959 68.868 0.030 0.000 1.396 53 T HN 0.423 nan 8.240 nan 0.000 0.519 54 L N 1.198 122.444 121.223 0.039 0.000 2.466 54 L HA 0.665 5.004 4.340 -0.000 0.000 0.258 54 L C -1.321 175.564 176.870 0.024 0.000 0.973 54 L CA -0.390 54.469 54.840 0.032 0.000 0.826 54 L CB 2.239 44.313 42.059 0.026 0.000 1.372 54 L HN 0.685 nan 8.230 nan 0.000 0.409 55 E N 2.633 122.847 120.200 0.022 0.000 2.216 55 E HA 0.544 4.894 4.350 -0.000 0.000 0.260 55 E C -1.832 174.777 176.600 0.015 0.000 0.880 55 E CA -0.554 55.858 56.400 0.020 0.000 0.765 55 E CB 1.909 31.622 29.700 0.023 0.000 1.174 55 E HN 0.443 nan 8.360 nan 0.000 0.417 56 V N 3.491 123.411 119.914 0.011 0.000 2.547 56 V HA 0.132 4.252 4.120 -0.000 0.000 0.299 56 V C -0.166 175.931 176.094 0.005 0.000 1.040 56 V CA -0.725 61.578 62.300 0.006 0.000 0.913 56 V CB 1.834 33.657 31.823 -0.000 0.000 0.992 56 V HN 0.683 nan 8.190 nan 0.000 0.449 57 D N 3.395 123.798 120.400 0.004 0.000 2.352 57 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 57 D C 0.969 177.268 176.300 -0.002 0.000 1.224 57 D CA -0.020 53.982 54.000 0.003 0.000 0.879 57 D CB 1.378 42.181 40.800 0.006 0.000 1.057 57 D HN 0.413 nan 8.370 nan 0.000 0.491 58 Q N 3.474 123.270 119.800 -0.006 0.000 2.084 58 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 58 Q C 1.641 177.634 176.000 -0.012 0.000 0.978 58 Q CA 1.077 56.871 55.803 -0.015 0.000 0.844 58 Q CB -0.205 28.518 28.738 -0.024 0.000 0.898 58 Q HN 0.597 nan 8.270 nan 0.000 0.426 59 K N 1.184 121.581 120.400 -0.005 0.000 2.074 59 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 59 K C 1.710 178.309 176.600 -0.003 0.000 1.048 59 K CA 1.557 57.843 56.287 -0.002 0.000 0.926 59 K CB 0.064 32.567 32.500 0.004 0.000 0.713 59 K HN 0.009 nan 8.250 nan 0.000 0.444 60 K N 0.007 120.406 120.400 -0.002 0.000 2.418 60 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 60 K C 1.277 177.875 176.600 -0.004 0.000 1.035 60 K CA 0.350 56.636 56.287 -0.001 0.000 1.003 60 K CB 0.239 32.739 32.500 0.001 0.000 0.793 60 K HN 0.187 nan 8.250 nan 0.000 0.494 61 L N 0.017 121.235 121.223 -0.007 0.000 2.629 61 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 61 L C 0.660 177.523 176.870 -0.013 0.000 1.151 61 L CA 0.022 54.855 54.840 -0.010 0.000 0.924 61 L CB 0.364 42.415 42.059 -0.013 0.000 1.137 61 L HN 0.395 nan 8.230 nan 0.000 0.457 62 G N 0.498 109.292 108.800 -0.011 0.000 2.132 62 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 62 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 62 G C 0.091 174.982 174.900 -0.016 0.000 0.989 62 G CA -0.263 44.831 45.100 -0.011 0.000 0.676 62 G HN 0.254 nan 8.290 nan 0.000 0.522 63 L N 0.601 121.812 121.223 -0.019 0.000 2.594 63 L HA 0.307 4.646 4.340 -0.000 0.000 0.245 63 L C -1.416 175.439 176.870 -0.024 0.000 1.460 63 L CA -1.535 53.288 54.840 -0.029 0.000 0.865 63 L CB 1.610 43.643 42.059 -0.042 0.000 1.131 63 L HN -0.023 nan 8.230 nan 0.000 0.506 64 P HA 0.027 nan 4.420 nan 0.000 0.245 64 P C 0.399 177.696 177.300 -0.005 0.000 1.206 64 P CA 0.406 63.503 63.100 -0.005 0.000 0.781 64 P CB 0.837 32.539 31.700 0.004 0.000 0.994 65 V N -0.004 119.900 119.914 -0.017 0.000 2.483 65 V HA 0.434 4.553 4.120 -0.000 0.000 0.295 65 V C 0.284 176.349 176.094 -0.047 0.000 1.035 65 V CA -0.214 62.074 62.300 -0.020 0.000 0.896 65 V CB 1.665 33.478 31.823 -0.016 0.000 0.986 65 V HN -0.044 nan 8.190 nan 0.000 0.447 66 S N 2.514 118.185 115.700 -0.049 0.000 2.536 66 S HA 0.755 5.225 4.470 -0.000 0.000 0.287 66 S C -0.923 173.628 174.600 -0.081 0.000 1.101 66 S CA -0.378 57.777 58.200 -0.076 0.000 0.950 66 S CB 1.294 64.465 63.200 -0.048 0.000 1.056 66 S HN 0.846 nan 8.310 nan 0.000 0.481 67 C N 3.388 122.622 119.300 -0.109 0.000 3.090 67 C HA 0.614 5.074 4.460 -0.000 0.000 0.305 67 C C -0.876 174.073 174.990 -0.069 0.000 1.292 67 C CA -1.059 57.913 59.018 -0.077 0.000 1.482 67 C CB 1.126 28.826 27.740 -0.066 0.000 1.897 67 C HN 0.707 nan 8.230 nan 0.000 0.469 68 I N 2.415 123.001 120.570 0.027 0.000 2.353 68 I HA 0.471 4.640 4.170 -0.000 0.000 0.293 68 I C -0.284 175.926 176.117 0.155 0.000 0.992 68 I CA -0.076 61.282 61.300 0.098 0.000 1.268 68 I CB 1.241 39.350 38.000 0.183 0.000 1.387 68 I HN 0.371 nan 8.210 nan 0.000 0.478 69 V N 6.103 126.099 119.914 0.136 0.000 2.444 69 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 69 V C 0.058 176.286 176.094 0.224 0.000 1.022 69 V CA -0.884 61.515 62.300 0.165 0.000 0.850 69 V CB 1.723 33.670 31.823 0.207 0.000 0.992 69 V HN 0.640 nan 8.190 nan 0.000 0.426 70 E N 3.188 123.506 120.200 0.197 0.000 2.194 70 E HA 0.627 4.977 4.350 -0.000 0.000 0.284 70 E C -0.184 176.514 176.600 0.163 0.000 1.035 70 E CA -0.265 56.255 56.400 0.201 0.000 0.836 70 E CB 1.672 31.485 29.700 0.188 0.000 1.070 70 E HN 0.836 nan 8.360 nan 0.000 0.401 71 A N 2.954 125.884 122.820 0.183 0.000 2.318 71 A HA 0.455 4.775 4.320 -0.000 0.000 0.324 71 A C -0.225 177.376 177.584 0.028 0.000 1.170 71 A CA -0.680 51.421 52.037 0.107 0.000 0.810 71 A CB 1.451 20.512 19.000 0.101 0.000 1.198 71 A HN 0.488 nan 8.150 nan 0.000 0.484 72 T N 1.439 115.980 114.554 -0.021 0.000 2.791 72 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 72 T C -0.333 174.297 174.700 -0.117 0.000 0.999 72 T CA -0.438 61.634 62.100 -0.046 0.000 0.952 72 T CB 0.316 69.178 68.868 -0.011 0.000 0.938 72 T HN 0.577 nan 8.240 nan 0.000 0.444 73 V N 5.535 125.329 119.914 -0.200 0.000 2.694 73 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 73 V C 0.947 176.925 176.094 -0.193 0.000 1.054 73 V CA 0.187 62.313 62.300 -0.289 0.000 1.161 73 V CB 0.221 31.734 31.823 -0.517 0.000 0.916 73 V HN 0.852 nan 8.190 nan 0.000 0.490 74 K N 4.237 124.560 120.400 -0.128 0.000 2.174 74 K HA 0.264 4.584 4.320 -0.000 0.000 0.275 74 K C 0.715 177.248 176.600 -0.111 0.000 1.015 74 K CA -0.329 55.897 56.287 -0.101 0.000 0.933 74 K CB 0.289 32.737 32.500 -0.087 0.000 1.025 74 K HN 0.754 nan 8.250 nan 0.000 0.463 75 N N 1.465 120.112 118.700 -0.089 0.000 2.714 75 N HA -0.285 4.455 4.740 -0.000 0.000 0.250 75 N C -0.122 175.342 175.510 -0.077 0.000 1.117 75 N CA 1.007 54.017 53.050 -0.066 0.000 0.719 75 N CB -1.256 37.197 38.487 -0.056 0.000 1.081 75 N HN 0.893 nan 8.380 nan 0.000 0.557 76 A N -1.221 121.520 122.820 -0.131 0.000 2.829 76 A HA -0.255 4.065 4.320 -0.000 0.000 0.267 76 A C 0.230 177.658 177.584 -0.260 0.000 1.370 76 A CA 1.540 53.480 52.037 -0.161 0.000 0.900 76 A CB -1.279 17.741 19.000 0.034 0.000 1.044 76 A HN 0.481 nan 8.150 nan 0.000 0.691 77 D N -1.147 119.096 120.400 -0.262 0.000 2.499 77 D HA 0.514 5.154 4.640 -0.000 0.000 0.225 77 D C 0.773 177.028 176.300 -0.076 0.000 1.124 77 D CA -0.395 53.549 54.000 -0.093 0.000 0.938 77 D CB -0.198 40.599 40.800 -0.006 0.000 1.014 77 D HN 0.432 nan 8.370 nan 0.000 0.517 78 Y N 1.259 121.665 120.300 0.176 0.000 2.200 78 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 78 Y C 2.306 178.364 175.900 0.264 0.000 1.137 78 Y CA 0.829 59.081 58.100 0.253 0.000 1.163 78 Y CB 0.176 38.766 38.460 0.216 0.000 0.988 78 Y HN 0.365 nan 8.280 nan 0.000 0.518 79 E N 0.156 120.544 120.200 0.313 0.000 2.077 79 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 79 E C 2.318 179.023 176.600 0.174 0.000 0.989 79 E CA 0.943 57.471 56.400 0.213 0.000 0.800 79 E CB -0.134 29.660 29.700 0.157 0.000 0.746 79 E HN 0.370 nan 8.360 nan 0.000 0.452 80 R N 0.016 120.626 120.500 0.183 0.000 2.096 80 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 80 R C 2.196 178.617 176.300 0.200 0.000 1.127 80 R CA 1.211 57.427 56.100 0.193 0.000 0.968 80 R CB -0.278 30.148 30.300 0.210 0.000 0.861 80 R HN 0.146 nan 8.270 nan 0.000 0.440 81 F N 1.653 121.660 119.950 0.094 0.000 2.128 81 F HA -0.060 4.467 4.527 -0.000 0.000 0.295 81 F C 2.324 178.111 175.800 -0.021 0.000 1.100 81 F CA 1.457 59.478 58.000 0.035 0.000 1.260 81 F CB -0.267 38.751 39.000 0.030 0.000 1.009 81 F HN -0.134 nan 8.300 nan 0.000 0.476 82 K N 0.282 120.744 120.400 0.104 0.000 2.020 82 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 82 K C 2.195 178.702 176.600 -0.155 0.000 1.050 82 K CA 2.073 58.337 56.287 -0.038 0.000 0.929 82 K CB -0.551 32.031 32.500 0.137 0.000 0.714 82 K HN 0.324 nan 8.250 nan 0.000 0.443 83 S N 0.198 115.853 115.700 -0.075 0.000 2.365 83 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 83 S C 1.680 176.167 174.600 -0.188 0.000 1.039 83 S CA 1.674 59.819 58.200 -0.093 0.000 1.033 83 S CB -0.625 62.564 63.200 -0.019 0.000 0.887 83 S HN 0.471 nan 8.310 nan 0.000 0.447 84 Y N 2.187 122.235 120.300 -0.421 0.000 2.097 84 Y HA -0.156 4.394 4.550 -0.000 0.000 0.282 84 Y C 2.022 177.589 175.900 -0.554 0.000 1.152 84 Y CA 1.341 59.064 58.100 -0.627 0.000 1.136 84 Y CB -0.415 37.299 38.460 -1.243 0.000 0.975 84 Y HN 0.114 nan 8.280 nan 0.000 0.498 85 I N 0.813 120.878 120.570 -0.843 0.000 2.361 85 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 85 I C 2.030 177.851 176.117 -0.494 0.000 1.133 85 I CA 1.605 62.447 61.300 -0.763 0.000 1.413 85 I CB -1.259 36.314 38.000 -0.712 0.000 1.073 85 I HN 0.499 nan 8.210 nan 0.000 0.424 86 Q N -0.326 119.249 119.800 -0.374 0.000 2.432 86 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 86 Q C 1.712 177.576 176.000 -0.227 0.000 0.945 86 Q CA 1.218 56.874 55.803 -0.245 0.000 0.924 86 Q CB -0.054 28.586 28.738 -0.164 0.000 1.016 86 Q HN 0.592 nan 8.270 nan 0.000 0.503 87 T N -1.955 112.426 114.554 -0.288 0.000 3.194 87 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 87 T C 0.401 174.953 174.700 -0.246 0.000 1.132 87 T CA 0.013 61.971 62.100 -0.236 0.000 1.028 87 T CB -0.120 68.619 68.868 -0.216 0.000 0.976 87 T HN -0.011 nan 8.240 nan 0.000 0.535 88 L N 2.066 123.120 121.223 -0.282 0.000 2.346 88 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 88 L C -2.230 174.535 176.870 -0.174 0.000 1.007 88 L CA -2.533 52.163 54.840 -0.239 0.000 0.818 88 L CB 1.947 43.827 42.059 -0.298 0.000 1.284 88 L HN 0.019 nan 8.230 nan 0.000 0.424 89 P HA 0.349 nan 4.420 nan 0.000 0.282 89 P C -0.678 176.536 177.300 -0.142 0.000 1.259 89 P CA -0.337 62.693 63.100 -0.117 0.000 0.826 89 P CB 0.906 32.554 31.700 -0.086 0.000 1.064 90 N N -1.286 117.331 118.700 -0.139 0.000 2.800 90 N HA -0.098 4.642 4.740 -0.000 0.000 0.250 90 N C -0.380 174.990 175.510 -0.234 0.000 1.078 90 N CA 0.716 53.667 53.050 -0.165 0.000 0.804 90 N CB -1.571 36.823 38.487 -0.155 0.000 1.135 90 N HN 0.374 nan 8.380 nan 0.000 0.565 91 I N 1.435 121.864 120.570 -0.235 0.000 2.301 91 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 91 I C 1.702 177.682 176.117 -0.228 0.000 1.046 91 I CA 0.051 61.187 61.300 -0.273 0.000 1.282 91 I CB 1.000 38.852 38.000 -0.246 0.000 1.409 91 I HN 0.159 nan 8.210 nan 0.000 0.484 92 E N 6.266 126.295 120.200 -0.286 0.000 2.086 92 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 92 E C -0.189 176.342 176.600 -0.114 0.000 0.975 92 E CA 0.865 57.146 56.400 -0.197 0.000 0.813 92 E CB 0.450 30.026 29.700 -0.206 0.000 0.768 92 E HN 0.541 nan 8.360 nan 0.000 0.457 93 F N -2.041 117.811 119.950 -0.163 0.000 2.726 93 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 93 F C -1.140 174.484 175.800 -0.293 0.000 1.140 93 F CA -1.851 55.966 58.000 -0.304 0.000 0.964 93 F CB 1.451 40.150 39.000 -0.503 0.000 1.399 93 F HN -0.192 nan 8.300 nan 0.000 0.491 94 C N 2.070 121.350 119.300 -0.032 0.000 3.140 94 C HA 0.562 5.022 4.460 -0.000 0.000 0.374 94 C C -1.833 173.220 174.990 0.104 0.000 1.055 94 C CA -0.569 58.500 59.018 0.085 0.000 1.315 94 C CB -0.988 26.770 27.740 0.030 0.000 1.732 94 C HN 0.716 nan 8.230 nan 0.000 0.532 95 Y N 3.016 123.591 120.300 0.457 0.000 2.342 95 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 95 Y C 0.629 176.731 175.900 0.336 0.000 1.067 95 Y CA -0.556 57.725 58.100 0.302 0.000 1.128 95 Y CB 0.847 39.383 38.460 0.127 0.000 1.200 95 Y HN 0.592 nan 8.280 nan 0.000 0.464 96 R N 4.803 125.517 120.500 0.357 0.000 2.316 96 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 96 R C -1.083 175.188 176.300 -0.048 0.000 1.069 96 R CA -0.050 56.013 56.100 -0.063 0.000 0.959 96 R CB -0.384 29.847 30.300 -0.115 0.000 0.987 96 R HN 0.738 nan 8.270 nan 0.000 0.446 97 I N 0.378 120.880 120.570 -0.114 0.000 2.846 97 I HA 0.734 4.903 4.170 -0.000 0.000 0.307 97 I C -0.688 175.384 176.117 -0.075 0.000 1.053 97 I CA -1.463 59.809 61.300 -0.047 0.000 1.050 97 I CB 2.553 40.563 38.000 0.018 0.000 1.239 97 I HN 0.620 nan 8.210 nan 0.000 0.439 98 A N 3.290 126.079 122.820 -0.052 0.000 2.366 98 A HA 0.839 5.159 4.320 -0.000 0.000 0.322 98 A C 0.257 177.824 177.584 -0.029 0.000 1.397 98 A CA 0.432 52.441 52.037 -0.048 0.000 0.984 98 A CB -0.732 18.241 19.000 -0.045 0.000 1.149 98 A HN 1.331 nan 8.150 nan 0.000 0.540 99 G N 0.169 108.955 108.800 -0.023 0.000 2.498 99 G HA2 0.503 4.463 3.960 -0.000 0.000 0.181 99 G HA3 0.503 4.463 3.960 -0.000 0.000 0.181 99 G C 0.586 175.486 174.900 -0.001 0.000 1.169 99 G CA 0.113 45.209 45.100 -0.007 0.000 0.992 99 G HN 1.161 nan 8.290 nan 0.000 0.490 100 A N -0.517 122.310 122.820 0.012 0.000 2.044 100 A HA 0.760 5.080 4.320 -0.000 0.000 0.213 100 A C 1.563 179.161 177.584 0.022 0.000 1.169 100 A CA 1.967 54.014 52.037 0.016 0.000 0.724 100 A CB -0.688 18.325 19.000 0.021 0.000 0.840 100 A HN 2.005 nan 8.150 nan 0.000 0.463 101 A N -1.541 121.299 122.820 0.033 0.000 2.272 101 A HA 0.412 4.732 4.320 -0.000 0.000 0.275 101 A C 1.103 178.691 177.584 0.007 0.000 1.096 101 A CA 0.135 52.196 52.037 0.039 0.000 0.822 101 A CB 0.072 19.122 19.000 0.082 0.000 1.088 101 A HN 0.444 nan 8.150 nan 0.000 0.495 102 C N -1.668 117.627 119.300 -0.007 0.000 2.518 102 C HA 0.330 4.790 4.460 -0.000 0.000 0.283 102 C C 0.144 174.920 174.990 -0.355 0.000 1.351 102 C CA 0.310 59.241 59.018 -0.145 0.000 1.745 102 C CB -1.290 26.425 27.740 -0.043 0.000 2.107 102 C HN 0.638 nan 8.230 nan 0.000 0.502 103 Y N -1.125 119.217 120.300 0.070 0.000 2.544 103 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 103 Y C -0.163 175.853 175.900 0.194 0.000 1.062 103 Y CA -0.821 57.369 58.100 0.150 0.000 1.023 103 Y CB 0.878 39.438 38.460 0.167 0.000 1.308 103 Y HN -0.146 nan 8.280 nan 0.000 0.457 104 M N 4.685 124.561 119.600 0.460 0.000 2.311 104 M HA 0.579 5.059 4.480 -0.000 0.000 0.325 104 M C -1.449 175.158 176.300 0.512 0.000 1.061 104 M CA -0.710 54.857 55.300 0.445 0.000 0.957 104 M CB 1.633 34.502 32.600 0.449 0.000 1.646 104 M HN 0.662 nan 8.290 nan 0.000 0.434 105 L N 1.057 122.472 121.223 0.319 0.000 2.359 105 L HA 0.800 5.140 4.340 -0.000 0.000 0.256 105 L C -0.759 175.905 176.870 -0.343 0.000 1.026 105 L CA -0.842 54.004 54.840 0.010 0.000 0.828 105 L CB 1.761 43.839 42.059 0.031 0.000 1.406 105 L HN 0.625 nan 8.230 nan 0.000 0.413 106 K N 1.758 121.620 120.400 -0.895 0.000 2.376 106 K HA 0.772 5.092 4.320 -0.000 0.000 0.257 106 K C -1.199 175.077 176.600 -0.540 0.000 0.939 106 K CA -0.636 55.195 56.287 -0.760 0.000 0.809 106 K CB 1.484 33.325 32.500 -1.100 0.000 1.121 106 K HN 0.820 nan 8.250 nan 0.000 0.425 107 I N 0.534 120.852 120.570 -0.420 0.000 2.562 107 I HA 0.503 4.673 4.170 -0.000 0.000 0.301 107 I C -1.104 174.838 176.117 -0.292 0.000 1.003 107 I CA -0.999 60.047 61.300 -0.424 0.000 1.127 107 I CB 2.017 39.621 38.000 -0.659 0.000 1.304 107 I HN 0.520 nan 8.210 nan 0.000 0.446 108 N N 3.402 121.954 118.700 -0.246 0.000 2.362 108 N HA 0.796 5.536 4.740 -0.000 0.000 0.298 108 N C -1.098 174.324 175.510 -0.147 0.000 1.048 108 N CA -0.565 52.389 53.050 -0.161 0.000 0.858 108 N CB 2.153 40.565 38.487 -0.124 0.000 1.218 108 N HN 0.892 nan 8.380 nan 0.000 0.488 109 A N 0.506 123.263 122.820 -0.105 0.000 2.515 109 A HA 0.327 4.647 4.320 -0.000 0.000 0.296 109 A C 0.674 178.230 177.584 -0.046 0.000 1.094 109 A CA -0.634 51.355 52.037 -0.080 0.000 0.718 109 A CB 1.336 20.289 19.000 -0.079 0.000 1.307 109 A HN 0.822 nan 8.150 nan 0.000 0.408 110 E N 0.403 120.584 120.200 -0.032 0.000 2.110 110 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 110 E C 0.518 177.113 176.600 -0.009 0.000 0.988 110 E CA 1.575 57.964 56.400 -0.017 0.000 0.804 110 E CB 0.036 29.729 29.700 -0.011 0.000 0.745 110 E HN 0.861 nan 8.360 nan 0.000 0.458 111 S N -2.732 112.965 115.700 -0.006 0.000 2.627 111 S HA 0.163 4.633 4.470 -0.000 0.000 0.268 111 S C 0.551 175.155 174.600 0.007 0.000 1.130 111 S CA -0.818 57.384 58.200 0.004 0.000 0.819 111 S CB 0.236 63.441 63.200 0.009 0.000 1.100 111 S HN 0.089 nan 8.310 nan 0.000 0.465 112 L N 1.084 122.315 121.223 0.014 0.000 2.012 112 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 112 L C 2.892 179.779 176.870 0.027 0.000 1.073 112 L CA 2.282 57.134 54.840 0.019 0.000 0.748 112 L CB -0.586 41.488 42.059 0.024 0.000 0.891 112 L HN 1.001 nan 8.230 nan 0.000 0.431 113 E N 0.420 120.636 120.200 0.026 0.000 2.097 113 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 113 E C 2.155 178.779 176.600 0.040 0.000 1.000 113 E CA 1.463 57.880 56.400 0.030 0.000 0.804 113 E CB -0.036 29.678 29.700 0.023 0.000 0.740 113 E HN 0.486 nan 8.360 nan 0.000 0.454 114 A N 0.350 123.191 122.820 0.035 0.000 1.972 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 114 A C 2.371 180.005 177.584 0.085 0.000 1.169 114 A CA 1.401 53.467 52.037 0.047 0.000 0.635 114 A CB -0.471 18.541 19.000 0.020 0.000 0.810 114 A HN 0.234 nan 8.150 nan 0.000 0.446 115 V N -0.001 119.953 119.914 0.067 0.000 2.307 115 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 115 V C 2.509 178.694 176.094 0.152 0.000 1.045 115 V CA 2.227 64.587 62.300 0.100 0.000 1.024 115 V CB -0.749 31.098 31.823 0.040 0.000 0.651 115 V HN 0.790 nan 8.190 nan 0.000 0.449 116 E N 0.333 120.588 120.200 0.092 0.000 2.085 116 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 116 E C 1.845 178.493 176.600 0.081 0.000 0.994 116 E CA 1.698 58.144 56.400 0.076 0.000 0.801 116 E CB -0.128 29.599 29.700 0.045 0.000 0.743 116 E HN 0.651 nan 8.360 nan 0.000 0.453 117 D N 0.248 120.700 120.400 0.087 0.000 2.149 117 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 117 D C 1.774 178.139 176.300 0.108 0.000 0.990 117 D CA 0.897 54.947 54.000 0.082 0.000 0.839 117 D CB -0.553 40.291 40.800 0.074 0.000 0.948 117 D HN 0.264 nan 8.370 nan 0.000 0.460 118 F N 1.937 121.906 119.950 0.032 0.000 2.095 118 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 118 F C 2.100 177.947 175.800 0.077 0.000 1.104 118 F CA 1.236 59.267 58.000 0.052 0.000 1.232 118 F CB -0.075 38.937 39.000 0.021 0.000 0.987 118 F HN -0.192 nan 8.300 nan 0.000 0.475 119 I N 0.945 121.512 120.570 -0.004 0.000 2.179 119 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 119 I C 2.020 178.069 176.117 -0.114 0.000 1.088 119 I CA 1.225 62.473 61.300 -0.086 0.000 1.357 119 I CB -1.920 36.105 38.000 0.042 0.000 1.051 119 I HN 0.217 nan 8.210 nan 0.000 0.409 120 N N 1.760 120.428 118.700 -0.052 0.000 2.061 120 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 120 N C 1.992 177.457 175.510 -0.075 0.000 1.030 120 N CA 2.478 55.498 53.050 -0.050 0.000 0.856 120 N CB -0.677 37.799 38.487 -0.018 0.000 1.023 120 N HN 0.499 nan 8.380 nan 0.000 0.424 121 K N 0.178 120.532 120.400 -0.075 0.000 2.217 121 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 121 K C 2.111 178.654 176.600 -0.095 0.000 1.051 121 K CA 1.666 57.929 56.287 -0.039 0.000 0.952 121 K CB -1.294 31.231 32.500 0.041 0.000 0.736 121 K HN 0.469 nan 8.250 nan 0.000 0.453 122 T N -0.185 114.230 114.554 -0.233 0.000 3.067 122 T HA -0.089 4.261 4.350 -0.000 0.000 0.261 122 T C 2.143 176.766 174.700 -0.128 0.000 1.110 122 T CA 1.610 63.542 62.100 -0.281 0.000 1.113 122 T CB -0.533 68.122 68.868 -0.355 0.000 0.917 122 T HN 0.564 nan 8.240 nan 0.000 0.499 123 S N 1.933 117.554 115.700 -0.132 0.000 2.419 123 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 123 S C -0.565 173.945 174.600 -0.150 0.000 1.019 123 S CA 0.639 58.776 58.200 -0.104 0.000 0.982 123 S CB -1.706 61.441 63.200 -0.087 0.000 0.789 123 S HN 0.452 nan 8.310 nan 0.000 0.490 124 P HA -0.063 nan 4.420 nan 0.000 0.219 124 P C 0.487 177.469 177.300 -0.529 0.000 1.146 124 P CA 1.154 63.977 63.100 -0.462 0.000 0.808 124 P CB -0.146 31.126 31.700 -0.713 0.000 0.779 125 Y N -2.111 118.058 120.300 -0.219 0.000 2.498 125 Y HA 0.534 5.084 4.550 -0.000 0.000 0.259 125 Y C 0.877 176.769 175.900 -0.013 0.000 1.086 125 Y CA -0.073 57.954 58.100 -0.122 0.000 1.287 125 Y CB 0.547 38.888 38.460 -0.200 0.000 1.146 125 Y HN -0.206 nan 8.280 nan 0.000 0.523 126 A N 0.032 122.916 122.820 0.106 0.000 2.565 126 A HA 0.503 4.823 4.320 -0.000 0.000 0.298 126 A C -1.309 176.281 177.584 0.009 0.000 1.062 126 A CA -0.904 51.159 52.037 0.044 0.000 0.723 126 A CB 0.674 19.731 19.000 0.096 0.000 1.282 126 A HN 0.110 nan 8.150 nan 0.000 0.400 127 Q N 0.797 120.587 119.800 -0.016 0.000 2.373 127 Q HA 0.554 4.894 4.340 -0.000 0.000 0.255 127 Q C 0.432 176.444 176.000 0.020 0.000 0.980 127 Q CA 0.575 56.374 55.803 -0.007 0.000 0.882 127 Q CB 1.123 29.854 28.738 -0.013 0.000 1.249 127 Q HN 0.834 nan 8.270 nan 0.000 0.438 128 T N -2.140 112.428 114.554 0.024 0.000 2.893 128 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 128 T C -0.801 173.903 174.700 0.006 0.000 1.028 128 T CA -0.868 61.262 62.100 0.049 0.000 0.995 128 T CB 1.196 70.116 68.868 0.086 0.000 1.051 128 T HN 0.259 nan 8.240 nan 0.000 0.470 129 V N 2.150 122.052 119.914 -0.020 0.000 2.487 129 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 129 V C -0.077 175.857 176.094 -0.266 0.000 1.028 129 V CA -0.664 61.549 62.300 -0.144 0.000 0.860 129 V CB 1.977 33.714 31.823 -0.144 0.000 0.991 129 V HN 1.148 nan 8.190 nan 0.000 0.427 130 T N 4.527 118.903 114.554 -0.297 0.000 2.770 130 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 130 T C -0.651 173.854 174.700 -0.324 0.000 0.988 130 T CA -0.379 61.600 62.100 -0.202 0.000 0.957 130 T CB 0.235 69.072 68.868 -0.052 0.000 0.930 130 T HN 0.658 nan 8.240 nan 0.000 0.443 131 H N 2.225 121.285 119.070 -0.016 0.000 2.638 131 H HA 0.333 4.889 4.556 -0.000 0.000 0.317 131 H C -0.292 174.959 175.328 -0.127 0.000 1.006 131 H CA -0.564 55.442 56.048 -0.070 0.000 1.222 131 H CB 1.041 30.772 29.762 -0.052 0.000 1.419 131 H HN 0.293 nan 8.280 nan 0.000 0.489 132 V N 5.174 125.027 119.914 -0.102 0.000 2.585 132 V HA -0.038 4.082 4.120 -0.000 0.000 0.296 132 V C 1.094 176.988 176.094 -0.333 0.000 1.035 132 V CA 0.053 62.235 62.300 -0.197 0.000 1.084 132 V CB 0.206 31.898 31.823 -0.219 0.000 0.953 132 V HN 0.580 nan 8.190 nan 0.000 0.483 133 I N 5.411 125.865 120.570 -0.194 0.000 2.452 133 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 133 I C 0.724 176.793 176.117 -0.080 0.000 1.079 133 I CA 0.439 61.654 61.300 -0.141 0.000 1.387 133 I CB 0.441 38.421 38.000 -0.033 0.000 1.404 133 I HN 0.589 nan 8.210 nan 0.000 0.522 134 F N 3.400 123.369 119.950 0.032 0.000 2.219 134 F HA -0.034 4.493 4.527 -0.000 0.000 0.294 134 F C 1.419 177.231 175.800 0.021 0.000 1.086 134 F CA 0.376 58.391 58.000 0.025 0.000 1.330 134 F CB 0.272 39.287 39.000 0.025 0.000 1.047 134 F HN 0.660 nan 8.300 nan 0.000 0.495 135 S N -1.315 114.519 115.700 0.222 0.000 2.671 135 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 135 S C -1.351 173.308 174.600 0.098 0.000 1.166 135 S CA -1.108 57.171 58.200 0.131 0.000 0.868 135 S CB 2.338 65.605 63.200 0.112 0.000 1.190 135 S HN 0.146 nan 8.310 nan 0.000 0.494 136 E N -0.035 120.208 120.200 0.073 0.000 2.304 136 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 136 E C -1.617 175.011 176.600 0.048 0.000 0.898 136 E CA -0.869 55.567 56.400 0.060 0.000 0.764 136 E CB 1.598 31.332 29.700 0.056 0.000 1.216 136 E HN 0.664 nan 8.360 nan 0.000 0.419 137 I N 3.350 123.946 120.570 0.042 0.000 2.416 137 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 137 I C 0.127 176.261 176.117 0.027 0.000 1.051 137 I CA -0.183 61.135 61.300 0.031 0.000 1.375 137 I CB 0.660 38.676 38.000 0.027 0.000 1.407 137 I HN 0.556 nan 8.210 nan 0.000 0.516 138 D N 4.524 124.939 120.400 0.023 0.000 2.371 138 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 138 D C 0.888 177.198 176.300 0.015 0.000 1.193 138 D CA -0.108 53.904 54.000 0.020 0.000 0.881 138 D CB 0.863 41.674 40.800 0.019 0.000 1.143 138 D HN 0.657 nan 8.370 nan 0.000 0.473 139 T N -0.358 114.204 114.554 0.014 0.000 3.040 139 T HA 0.442 4.792 4.350 -0.000 0.000 0.266 139 T C 0.600 175.304 174.700 0.006 0.000 1.005 139 T CA -0.012 62.093 62.100 0.008 0.000 0.906 139 T CB 0.016 68.888 68.868 0.006 0.000 1.082 139 T HN 0.416 nan 8.240 nan 0.000 0.531 140 K N 0.000 120.405 120.400 0.009 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.008 0.000 0.838 140 K CB 0.000 32.507 32.500 0.011 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543