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 2znz_1_G DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.870 176.870 -0.000 0.000 1.165 25 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 25 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 26 D N 0.960 121.361 120.400 0.001 0.000 2.370 26 D HA 0.039 4.694 4.640 0.026 0.000 0.235 26 D C 1.067 177.368 176.300 0.002 0.000 1.228 26 D CA 1.018 55.020 54.000 0.003 0.000 0.884 26 D CB 0.967 41.770 40.800 0.005 0.000 1.201 26 D HN 0.778 nan 8.370 nan 0.000 0.456 27 E N 0.273 120.475 120.200 0.003 0.000 2.230 27 E HA -0.069 4.297 4.350 0.026 0.000 0.192 27 E C 1.594 178.197 176.600 0.005 0.000 0.987 27 E CA 0.639 57.041 56.400 0.003 0.000 0.841 27 E CB -0.135 29.567 29.700 0.003 0.000 0.783 27 E HN 0.380 nan 8.360 nan 0.000 0.481 28 I N 1.981 122.555 120.570 0.007 0.000 2.439 28 I HA -0.167 4.019 4.170 0.026 0.000 0.251 28 I C 1.500 177.623 176.117 0.011 0.000 1.139 28 I CA 1.131 62.437 61.300 0.010 0.000 1.438 28 I CB -0.151 37.856 38.000 0.011 0.000 1.085 28 I HN 0.024 nan 8.210 nan 0.000 0.427 29 D N 0.717 121.122 120.400 0.009 0.000 2.144 29 D HA -0.142 4.514 4.640 0.026 0.000 0.200 29 D C 2.200 178.503 176.300 0.004 0.000 0.978 29 D CA 1.065 55.069 54.000 0.007 0.000 0.833 29 D CB -0.071 40.731 40.800 0.005 0.000 0.961 29 D HN 0.252 nan 8.370 nan 0.000 0.470 30 K N 0.512 120.913 120.400 0.003 0.000 2.057 30 K HA -0.088 4.247 4.320 0.026 0.000 0.207 30 K C 2.054 178.656 176.600 0.004 0.000 1.049 30 K CA 0.918 57.205 56.287 0.001 0.000 0.931 30 K CB 0.092 32.592 32.500 -0.000 0.000 0.714 30 K HN 0.076 nan 8.250 nan 0.000 0.440 31 K N 0.605 121.009 120.400 0.007 0.000 2.057 31 K HA -0.082 4.254 4.320 0.026 0.000 0.206 31 K C 2.133 178.742 176.600 0.014 0.000 1.050 31 K CA 1.141 57.434 56.287 0.010 0.000 0.935 31 K CB -0.125 32.381 32.500 0.011 0.000 0.715 31 K HN 0.112 nan 8.250 nan 0.000 0.439 32 I N 1.055 121.636 120.570 0.017 0.000 2.179 32 I HA -0.285 3.900 4.170 0.026 0.000 0.242 32 I C 2.281 178.413 176.117 0.025 0.000 1.088 32 I CA 1.231 62.546 61.300 0.025 0.000 1.357 32 I CB -0.247 37.770 38.000 0.028 0.000 1.051 32 I HN 0.079 nan 8.210 nan 0.000 0.409 33 I N 0.678 121.255 120.570 0.011 0.000 2.163 33 I HA -0.365 3.820 4.170 0.026 0.000 0.243 33 I C 2.638 178.755 176.117 -0.000 0.000 1.085 33 I CA 1.556 62.854 61.300 -0.003 0.000 1.347 33 I CB -0.382 37.609 38.000 -0.015 0.000 1.044 33 I HN 0.192 nan 8.210 nan 0.000 0.408 34 K N 1.202 121.604 120.400 0.004 0.000 2.044 34 K HA -0.218 4.117 4.320 0.026 0.000 0.210 34 K C 2.097 178.705 176.600 0.013 0.000 1.049 34 K CA 1.806 58.096 56.287 0.006 0.000 0.927 34 K CB -0.148 32.355 32.500 0.006 0.000 0.713 34 K HN 0.240 nan 8.250 nan 0.000 0.443 35 I N 0.846 121.429 120.570 0.021 0.000 2.252 35 I HA -0.268 3.918 4.170 0.026 0.000 0.245 35 I C 2.076 178.218 176.117 0.042 0.000 1.102 35 I CA 0.968 62.286 61.300 0.029 0.000 1.385 35 I CB -0.070 37.949 38.000 0.031 0.000 1.064 35 I HN 0.180 nan 8.210 nan 0.000 0.414 36 L N -0.245 121.009 121.223 0.052 0.000 2.156 36 L HA -0.187 4.169 4.340 0.026 0.000 0.208 36 L C 2.541 179.445 176.870 0.058 0.000 1.095 36 L CA 1.109 56.002 54.840 0.088 0.000 0.770 36 L CB -0.522 41.615 42.059 0.131 0.000 0.914 36 L HN 0.314 nan 8.230 nan 0.000 0.439 37 Q N -0.237 119.574 119.800 0.018 0.000 2.079 37 Q HA -0.216 4.140 4.340 0.026 0.000 0.200 37 Q C 2.057 178.067 176.000 0.017 0.000 0.974 37 Q CA 1.507 57.311 55.803 0.002 0.000 0.840 37 Q CB -0.175 28.557 28.738 -0.010 0.000 0.898 37 Q HN 0.510 nan 8.270 nan 0.000 0.430 38 N N 0.241 118.954 118.700 0.022 0.000 2.188 38 N HA -0.128 4.628 4.740 0.026 0.000 0.184 38 N C -0.351 175.178 175.510 0.031 0.000 1.018 38 N CA 0.945 54.008 53.050 0.023 0.000 0.858 38 N CB 0.424 38.923 38.487 0.020 0.000 0.989 38 N HN 0.038 nan 8.380 nan 0.000 0.426 39 D N -1.590 118.835 120.400 0.043 0.000 2.333 39 D HA 0.193 4.849 4.640 0.026 0.000 0.225 39 D C 0.249 176.596 176.300 0.078 0.000 1.345 39 D CA -0.319 53.712 54.000 0.051 0.000 0.971 39 D CB 0.883 41.705 40.800 0.037 0.000 1.451 39 D HN 0.169 nan 8.370 nan 0.000 0.561 40 G N 2.242 111.108 108.800 0.110 0.000 2.625 40 G HA2 -0.165 3.811 3.960 0.026 0.000 0.214 40 G HA3 -0.165 3.811 3.960 0.026 0.000 0.214 40 G C 1.182 176.134 174.900 0.086 0.000 1.132 40 G CA 0.436 45.648 45.100 0.187 0.000 0.782 40 G HN 0.230 nan 8.290 nan 0.000 0.538 41 K N 0.378 120.806 120.400 0.047 0.000 2.399 41 K HA 0.468 4.803 4.320 0.026 0.000 0.204 41 K C 0.908 177.516 176.600 0.013 0.000 1.023 41 K CA -0.224 56.069 56.287 0.011 0.000 1.127 41 K CB 0.513 33.019 32.500 0.010 0.000 0.856 41 K HN 0.165 nan 8.250 nan 0.000 0.514 42 A N 2.510 125.346 122.820 0.027 0.000 2.545 42 A HA 0.170 4.505 4.320 0.026 0.000 0.253 42 A C -2.155 175.439 177.584 0.018 0.000 1.074 42 A CA -0.762 51.290 52.037 0.025 0.000 0.760 42 A CB -0.518 18.503 19.000 0.034 0.000 1.005 42 A HN 0.061 nan 8.150 nan 0.000 0.506 43 P HA 0.097 nan 4.420 nan 0.000 0.268 43 P C 0.913 178.225 177.300 0.019 0.000 1.205 43 P CA -0.257 62.850 63.100 0.013 0.000 0.771 43 P CB 0.463 32.169 31.700 0.010 0.000 0.858 44 L N 2.346 123.583 121.223 0.024 0.000 2.129 44 L HA -0.250 4.106 4.340 0.026 0.000 0.212 44 L C 2.442 179.327 176.870 0.025 0.000 1.087 44 L CA 1.643 56.502 54.840 0.032 0.000 0.757 44 L CB -0.613 41.472 42.059 0.044 0.000 0.896 44 L HN 0.463 nan 8.230 nan 0.000 0.434 45 R N -0.098 120.412 120.500 0.017 0.000 2.148 45 R HA -0.125 4.230 4.340 0.026 0.000 0.223 45 R C 1.740 178.048 176.300 0.014 0.000 1.088 45 R CA 1.113 57.221 56.100 0.014 0.000 0.985 45 R CB -0.466 29.840 30.300 0.009 0.000 0.880 45 R HN 0.457 nan 8.270 nan 0.000 0.451 46 E N 1.239 121.448 120.200 0.015 0.000 2.072 46 E HA -0.061 4.305 4.350 0.026 0.000 0.190 46 E C 2.059 178.670 176.600 0.018 0.000 0.982 46 E CA 0.986 57.396 56.400 0.015 0.000 0.803 46 E CB -0.035 29.674 29.700 0.016 0.000 0.755 46 E HN 0.356 nan 8.360 nan 0.000 0.453 47 I N 0.390 120.973 120.570 0.022 0.000 2.252 47 I HA -0.225 3.960 4.170 0.026 0.000 0.245 47 I C 2.632 178.762 176.117 0.022 0.000 1.102 47 I CA 0.570 61.885 61.300 0.025 0.000 1.385 47 I CB -0.304 37.715 38.000 0.031 0.000 1.064 47 I HN 0.039 nan 8.210 nan 0.000 0.414 48 S N 1.005 116.718 115.700 0.022 0.000 2.359 48 S HA -0.266 4.220 4.470 0.026 0.000 0.224 48 S C 2.167 176.776 174.600 0.015 0.000 1.035 48 S CA 1.781 59.993 58.200 0.019 0.000 1.018 48 S CB -0.198 63.013 63.200 0.017 0.000 0.876 48 S HN 0.329 nan 8.310 nan 0.000 0.448 49 K N 0.292 120.700 120.400 0.014 0.000 2.063 49 K HA -0.157 4.179 4.320 0.026 0.000 0.208 49 K C 2.060 178.667 176.600 0.011 0.000 1.048 49 K CA 1.887 58.181 56.287 0.011 0.000 0.928 49 K CB -0.329 32.177 32.500 0.010 0.000 0.713 49 K HN 0.630 nan 8.250 nan 0.000 0.442 50 I N -1.333 119.245 120.570 0.012 0.000 2.703 50 I HA -0.058 4.128 4.170 0.026 0.000 0.259 50 I C 1.922 178.046 176.117 0.012 0.000 1.151 50 I CA 1.355 62.662 61.300 0.012 0.000 1.470 50 I CB -0.232 37.776 38.000 0.012 0.000 1.112 50 I HN 0.088 nan 8.210 nan 0.000 0.437 51 T N -2.324 112.238 114.554 0.014 0.000 3.014 51 T HA 0.349 4.714 4.350 0.026 0.000 0.263 51 T C 1.844 176.552 174.700 0.012 0.000 1.078 51 T CA 0.615 62.723 62.100 0.014 0.000 1.135 51 T CB -0.417 68.461 68.868 0.017 0.000 0.895 51 T HN 0.864 nan 8.240 nan 0.000 0.480 52 G N 0.853 109.661 108.800 0.012 0.000 2.176 52 G HA2 -0.180 3.795 3.960 0.026 0.000 0.253 52 G HA3 -0.180 3.795 3.960 0.026 0.000 0.253 52 G C -0.160 174.747 174.900 0.012 0.000 0.979 52 G CA 0.128 45.235 45.100 0.011 0.000 0.641 52 G HN 0.578 nan 8.290 nan 0.000 0.530 53 L N 1.262 122.494 121.223 0.015 0.000 2.439 53 L HA 0.763 5.119 4.340 0.026 0.000 0.261 53 L C 1.211 178.092 176.870 0.018 0.000 1.153 53 L CA 0.357 55.207 54.840 0.017 0.000 0.808 53 L CB 0.876 42.947 42.059 0.021 0.000 1.126 53 L HN 0.493 nan 8.230 nan 0.000 0.460 54 A N 1.190 124.020 122.820 0.017 0.000 2.386 54 A HA 0.186 4.522 4.320 0.026 0.000 0.248 54 A C 1.133 178.730 177.584 0.023 0.000 1.082 54 A CA -0.202 51.844 52.037 0.016 0.000 0.789 54 A CB -0.014 18.992 19.000 0.011 0.000 1.025 54 A HN 0.896 nan 8.150 nan 0.000 0.490 55 E N 0.812 121.023 120.200 0.020 0.000 2.118 55 E HA -0.195 4.170 4.350 0.026 0.000 0.195 55 E C 2.135 178.762 176.600 0.044 0.000 0.992 55 E CA 1.554 57.972 56.400 0.030 0.000 0.804 55 E CB -0.078 29.631 29.700 0.015 0.000 0.741 55 E HN 0.755 nan 8.360 nan 0.000 0.458 56 S N 0.254 115.965 115.700 0.019 0.000 2.368 56 S HA -0.197 4.288 4.470 0.026 0.000 0.225 56 S C 2.225 176.863 174.600 0.062 0.000 1.030 56 S CA 2.029 60.237 58.200 0.014 0.000 0.999 56 S CB -0.328 62.865 63.200 -0.011 0.000 0.844 56 S HN 0.400 nan 8.310 nan 0.000 0.459 57 T N 0.043 114.628 114.554 0.051 0.000 3.014 57 T HA 0.144 4.509 4.350 0.026 0.000 0.263 57 T C 1.773 176.511 174.700 0.063 0.000 1.078 57 T CA 0.884 63.016 62.100 0.052 0.000 1.135 57 T CB -0.467 68.420 68.868 0.032 0.000 0.895 57 T HN 0.460 nan 8.240 nan 0.000 0.480 58 I N 0.580 121.191 120.570 0.068 0.000 2.142 58 I HA -0.125 4.060 4.170 0.026 0.000 0.240 58 I C 2.501 178.668 176.117 0.084 0.000 1.078 58 I CA 1.944 63.284 61.300 0.066 0.000 1.343 58 I CB -0.496 37.540 38.000 0.060 0.000 1.046 58 I HN 0.400 nan 8.210 nan 0.000 0.405 59 H N 0.549 119.627 119.070 0.012 0.000 2.353 59 H HA -0.276 4.296 4.556 0.026 0.000 0.298 59 H C 2.102 177.440 175.328 0.017 0.000 1.103 59 H CA 2.230 58.284 56.048 0.010 0.000 1.293 59 H CB 0.112 29.874 29.762 -0.001 0.000 1.372 59 H HN 0.247 nan 8.280 nan 0.000 0.501 60 E N 0.141 120.434 120.200 0.156 0.000 2.150 60 E HA -0.111 4.255 4.350 0.026 0.000 0.193 60 E C 2.182 178.805 176.600 0.038 0.000 0.985 60 E CA 0.799 57.255 56.400 0.093 0.000 0.814 60 E CB 0.017 29.769 29.700 0.086 0.000 0.752 60 E HN 0.320 nan 8.360 nan 0.000 0.466 61 R N 0.200 120.721 120.500 0.035 0.000 2.073 61 R HA -0.095 4.261 4.340 0.026 0.000 0.234 61 R C 2.519 178.827 176.300 0.014 0.000 1.134 61 R CA 1.484 57.599 56.100 0.023 0.000 0.952 61 R CB -0.817 29.499 30.300 0.027 0.000 0.850 61 R HN 0.346 nan 8.270 nan 0.000 0.433 62 I N 1.112 121.684 120.570 0.003 0.000 2.127 62 I HA -0.339 3.846 4.170 0.026 0.000 0.241 62 I C 2.652 178.777 176.117 0.013 0.000 1.075 62 I CA 1.860 63.168 61.300 0.013 0.000 1.334 62 I CB -0.340 37.653 38.000 -0.011 0.000 1.040 62 I HN 0.210 nan 8.210 nan 0.000 0.405 63 R N 1.454 121.929 120.500 -0.041 0.000 2.189 63 R HA -0.147 4.209 4.340 0.026 0.000 0.218 63 R C 2.118 178.425 176.300 0.011 0.000 1.074 63 R CA 1.212 57.302 56.100 -0.016 0.000 0.991 63 R CB -0.431 29.842 30.300 -0.046 0.000 0.883 63 R HN 0.309 nan 8.270 nan 0.000 0.457 64 K N 1.523 121.930 120.400 0.011 0.000 2.025 64 K HA -0.067 4.269 4.320 0.026 0.000 0.207 64 K C 1.949 178.556 176.600 0.010 0.000 1.049 64 K CA 1.250 57.545 56.287 0.013 0.000 0.933 64 K CB -0.096 32.413 32.500 0.014 0.000 0.714 64 K HN 0.281 nan 8.250 nan 0.000 0.438 65 L N 0.623 121.852 121.223 0.010 0.000 2.131 65 L HA -0.114 4.242 4.340 0.026 0.000 0.210 65 L C 2.861 179.727 176.870 -0.006 0.000 1.092 65 L CA 1.114 55.954 54.840 -0.000 0.000 0.759 65 L CB -0.341 41.716 42.059 -0.003 0.000 0.903 65 L HN 0.236 nan 8.230 nan 0.000 0.435 66 R N 0.034 120.543 120.500 0.016 0.000 2.115 66 R HA -0.116 4.240 4.340 0.026 0.000 0.226 66 R C 2.082 178.393 176.300 0.018 0.000 1.100 66 R CA 1.062 57.178 56.100 0.027 0.000 0.980 66 R CB 0.108 30.468 30.300 0.101 0.000 0.875 66 R HN 0.390 nan 8.270 nan 0.000 0.445 67 E N -0.442 119.768 120.200 0.017 0.000 2.170 67 E HA -0.075 4.290 4.350 0.026 0.000 0.191 67 E C 1.590 178.193 176.600 0.005 0.000 0.981 67 E CA 1.158 57.566 56.400 0.013 0.000 0.830 67 E CB 0.289 29.998 29.700 0.015 0.000 0.775 67 E HN 0.341 nan 8.360 nan 0.000 0.470 68 S N -0.762 114.939 115.700 0.001 0.000 2.562 68 S HA 0.101 4.586 4.470 0.026 0.000 0.221 68 S C 1.559 176.153 174.600 -0.009 0.000 0.975 68 S CA 0.512 58.710 58.200 -0.003 0.000 0.918 68 S CB 0.393 63.591 63.200 -0.003 0.000 0.772 68 S HN 0.323 nan 8.310 nan 0.000 0.531 69 G N 0.299 109.091 108.800 -0.014 0.000 2.143 69 G HA2 -0.279 3.697 3.960 0.026 0.000 0.249 69 G HA3 -0.279 3.697 3.960 0.026 0.000 0.249 69 G C 0.639 175.518 174.900 -0.035 0.000 0.981 69 G CA 0.233 45.319 45.100 -0.023 0.000 0.665 69 G HN 0.540 nan 8.290 nan 0.000 0.528 70 V N 0.435 120.327 119.914 -0.036 0.000 2.323 70 V HA 0.104 4.239 4.120 0.026 0.000 0.244 70 V C 1.793 177.841 176.094 -0.076 0.000 1.041 70 V CA 1.782 64.055 62.300 -0.044 0.000 1.025 70 V CB -0.155 31.648 31.823 -0.033 0.000 0.656 70 V HN 0.497 nan 8.190 nan 0.000 0.451 71 I N 0.907 121.416 120.570 -0.101 0.000 2.301 71 I HA 0.126 4.312 4.170 0.026 0.000 0.292 71 I C 1.189 177.207 176.117 -0.165 0.000 1.046 71 I CA 0.061 61.245 61.300 -0.192 0.000 1.282 71 I CB 0.924 38.744 38.000 -0.300 0.000 1.409 71 I HN 0.167 nan 8.210 nan 0.000 0.484 72 K N 5.643 125.952 120.400 -0.152 0.000 2.116 72 K HA -0.012 4.323 4.320 0.026 0.000 0.203 72 K C 0.143 176.683 176.600 -0.100 0.000 1.052 72 K CA 0.991 57.220 56.287 -0.098 0.000 0.952 72 K CB 0.132 32.590 32.500 -0.071 0.000 0.729 72 K HN 0.612 nan 8.250 nan 0.000 0.446 73 K N -1.032 119.265 120.400 -0.172 0.000 2.658 73 K HA 0.302 4.638 4.320 0.026 0.000 0.293 73 K C -1.429 174.993 176.600 -0.296 0.000 1.026 73 K CA -0.830 55.378 56.287 -0.132 0.000 0.871 73 K CB 0.571 33.055 32.500 -0.028 0.000 1.524 73 K HN -0.254 nan 8.250 nan 0.000 0.400 74 F N 0.325 120.268 119.950 -0.013 0.000 2.450 74 F HA 0.689 5.232 4.527 0.026 0.000 0.332 74 F C 0.279 176.073 175.800 -0.010 0.000 1.093 74 F CA -0.298 57.695 58.000 -0.011 0.000 1.003 74 F CB 2.510 41.502 39.000 -0.013 0.000 1.151 74 F HN 0.612 nan 8.300 nan 0.000 0.474 75 T N 1.444 116.093 114.554 0.159 0.000 2.889 75 T HA 0.720 5.085 4.350 0.026 0.000 0.315 75 T C -1.443 173.299 174.700 0.070 0.000 1.291 75 T CA -0.644 61.507 62.100 0.084 0.000 1.028 75 T CB 1.152 70.041 68.868 0.034 0.000 1.235 75 T HN 0.787 nan 8.240 nan 0.000 0.491 76 A N 4.475 127.324 122.820 0.047 0.000 2.320 76 A HA 0.645 4.981 4.320 0.026 0.000 0.287 76 A C 0.143 177.739 177.584 0.020 0.000 1.181 76 A CA -0.577 51.480 52.037 0.034 0.000 0.831 76 A CB -0.035 18.980 19.000 0.026 0.000 1.102 76 A HN 0.723 nan 8.150 nan 0.000 0.513 77 I N 4.458 125.038 120.570 0.018 0.000 2.337 77 I HA 0.177 4.363 4.170 0.026 0.000 0.291 77 I C -0.150 175.971 176.117 0.007 0.000 1.046 77 I CA -0.092 61.213 61.300 0.008 0.000 1.324 77 I CB 0.420 38.426 38.000 0.009 0.000 1.409 77 I HN 0.380 nan 8.210 nan 0.000 0.494 78 I N 4.952 125.522 120.570 -0.001 0.000 2.392 78 I HA 0.197 4.383 4.170 0.026 0.000 0.295 78 I C 0.445 176.565 176.117 0.004 0.000 0.985 78 I CA -0.614 60.689 61.300 0.003 0.000 1.221 78 I CB 1.486 39.487 38.000 0.002 0.000 1.366 78 I HN 0.460 nan 8.210 nan 0.000 0.467 79 D N 8.027 128.435 120.400 0.013 0.000 2.401 79 D HA 0.090 4.746 4.640 0.026 0.000 0.254 79 D C -1.672 174.647 176.300 0.032 0.000 1.192 79 D CA -1.367 52.644 54.000 0.018 0.000 0.885 79 D CB 1.733 42.545 40.800 0.019 0.000 1.147 79 D HN 0.220 nan 8.370 nan 0.000 0.478 80 P HA -0.116 nan 4.420 nan 0.000 0.216 80 P C 1.015 178.389 177.300 0.123 0.000 1.150 80 P CA 0.846 63.992 63.100 0.076 0.000 0.837 80 P CB 0.350 32.081 31.700 0.052 0.000 0.786 81 E N -0.172 120.070 120.200 0.070 0.000 2.153 81 E HA -0.137 4.229 4.350 0.026 0.000 0.194 81 E C 2.036 178.663 176.600 0.045 0.000 0.988 81 E CA 1.366 57.796 56.400 0.050 0.000 0.811 81 E CB -0.866 28.850 29.700 0.026 0.000 0.746 81 E HN 0.211 nan 8.360 nan 0.000 0.466 82 A N 0.898 123.747 122.820 0.048 0.000 2.019 82 A HA -0.095 4.241 4.320 0.026 0.000 0.219 82 A C 2.149 179.767 177.584 0.056 0.000 1.164 82 A CA 0.887 52.949 52.037 0.041 0.000 0.644 82 A CB -0.392 18.630 19.000 0.036 0.000 0.805 82 A HN 0.177 nan 8.150 nan 0.000 0.449 83 L N -1.643 119.642 121.223 0.103 0.000 2.607 83 L HA 0.270 4.626 4.340 0.026 0.000 0.228 83 L C 1.551 178.462 176.870 0.068 0.000 1.123 83 L CA 0.479 55.407 54.840 0.147 0.000 0.890 83 L CB 0.104 42.332 42.059 0.281 0.000 1.103 83 L HN 0.536 nan 8.230 nan 0.000 0.468 84 G N -0.812 107.993 108.800 0.007 0.000 2.141 84 G HA2 -0.334 3.642 3.960 0.026 0.000 0.242 84 G HA3 -0.334 3.642 3.960 0.026 0.000 0.242 84 G C -0.060 174.693 174.900 -0.245 0.000 0.982 84 G CA -0.370 44.656 45.100 -0.122 0.000 0.662 84 G HN 0.314 nan 8.290 nan 0.000 0.527 85 Y N 2.107 122.404 120.300 -0.006 0.000 2.632 85 Y HA 0.385 4.947 4.550 0.019 0.000 0.336 85 Y C 1.868 177.756 175.900 -0.020 0.000 1.237 85 Y CA 0.240 58.331 58.100 -0.014 0.000 1.595 85 Y CB 0.569 39.014 38.460 -0.026 0.000 1.508 85 Y HN 0.317 nan 8.280 nan 0.000 0.480 86 S N 0.697 116.416 115.700 0.031 0.000 2.558 86 S HA 0.064 4.550 4.470 0.026 0.000 0.217 86 S C 0.405 175.020 174.600 0.025 0.000 0.975 86 S CA -0.295 57.918 58.200 0.021 0.000 0.912 86 S CB -0.045 63.150 63.200 -0.007 0.000 0.776 86 S HN 0.541 nan 8.310 nan 0.000 0.526 87 M N 1.800 121.424 119.600 0.041 0.000 2.311 87 M HA 0.745 5.240 4.480 0.026 0.000 0.325 87 M C -1.484 174.821 176.300 0.009 0.000 1.061 87 M CA -1.135 54.179 55.300 0.024 0.000 0.957 87 M CB 1.833 34.447 32.600 0.024 0.000 1.646 87 M HN 0.185 nan 8.290 nan 0.000 0.434 88 L N 4.906 126.113 121.223 -0.026 0.000 2.386 88 L HA 1.045 5.401 4.340 0.026 0.000 0.271 88 L C -1.752 175.048 176.870 -0.117 0.000 0.993 88 L CA -0.061 54.724 54.840 -0.093 0.000 0.819 88 L CB 1.960 43.960 42.059 -0.098 0.000 1.294 88 L HN 0.948 nan 8.230 nan 0.000 0.414 89 A N 3.593 126.283 122.820 -0.215 0.000 2.572 89 A HA 0.777 5.112 4.320 0.026 0.000 0.295 89 A C -1.848 175.529 177.584 -0.346 0.000 1.072 89 A CA -0.404 51.531 52.037 -0.170 0.000 0.691 89 A CB 0.980 19.943 19.000 -0.062 0.000 1.291 89 A HN 0.507 nan 8.150 nan 0.000 0.404 90 F N 1.063 121.007 119.950 -0.010 0.000 2.411 90 F HA 0.551 5.086 4.527 0.013 0.000 0.352 90 F C 0.057 175.840 175.800 -0.029 0.000 1.123 90 F CA -0.178 57.813 58.000 -0.014 0.000 1.044 90 F CB 1.658 40.648 39.000 -0.016 0.000 1.135 90 F HN 0.323 nan 8.300 nan 0.000 0.461 91 I N 5.119 125.758 120.570 0.115 0.000 2.312 91 I HA 0.212 4.398 4.170 0.026 0.000 0.290 91 I C -0.863 175.275 176.117 0.035 0.000 1.008 91 I CA -0.776 60.554 61.300 0.050 0.000 1.226 91 I CB 0.919 38.930 38.000 0.019 0.000 1.371 91 I HN 0.253 nan 8.210 nan 0.000 0.468 92 L N 8.038 129.213 121.223 -0.080 0.000 2.290 92 L HA 0.375 4.730 4.340 0.026 0.000 0.284 92 L C -0.076 176.739 176.870 -0.092 0.000 1.078 92 L CA -0.154 54.570 54.840 -0.194 0.000 0.815 92 L CB 1.272 42.937 42.059 -0.656 0.000 1.162 92 L HN 0.257 nan 8.230 nan 0.000 0.435 93 V N 4.041 124.030 119.914 0.125 0.000 2.448 93 V HA 0.446 4.581 4.120 0.026 0.000 0.295 93 V C 0.177 176.452 176.094 0.301 0.000 1.025 93 V CA -1.116 61.301 62.300 0.195 0.000 0.859 93 V CB 1.767 33.656 31.823 0.110 0.000 0.988 93 V HN 0.480 nan 8.190 nan 0.000 0.431 94 K N 3.443 124.020 120.400 0.296 0.000 2.276 94 K HA 0.527 4.863 4.320 0.026 0.000 0.285 94 K C -0.898 175.709 176.600 0.012 0.000 1.062 94 K CA -0.148 56.217 56.287 0.131 0.000 0.918 94 K CB 1.513 34.056 32.500 0.072 0.000 1.055 94 K HN 0.499 nan 8.250 nan 0.000 0.477 95 V N 4.342 124.205 119.914 -0.084 0.000 2.459 95 V HA 0.267 4.403 4.120 0.026 0.000 0.295 95 V C 0.497 176.444 176.094 -0.245 0.000 1.029 95 V CA -1.003 61.142 62.300 -0.259 0.000 0.874 95 V CB 1.678 33.114 31.823 -0.645 0.000 0.985 95 V HN 0.580 nan 8.190 nan 0.000 0.438 96 K N 3.069 123.361 120.400 -0.180 0.000 2.401 96 K HA 0.401 4.737 4.320 0.026 0.000 0.278 96 K C 0.394 176.927 176.600 -0.113 0.000 1.018 96 K CA -0.168 56.056 56.287 -0.105 0.000 0.981 96 K CB 0.801 33.264 32.500 -0.062 0.000 0.933 96 K HN 0.899 nan 8.250 nan 0.000 0.477 97 A N 2.764 125.579 122.820 -0.008 0.000 2.548 97 A HA 0.304 4.640 4.320 0.026 0.000 0.247 97 A C 1.102 178.743 177.584 0.094 0.000 1.067 97 A CA 0.853 52.948 52.037 0.096 0.000 0.757 97 A CB -0.538 18.521 19.000 0.098 0.000 0.996 97 A HN 1.055 nan 8.150 nan 0.000 0.504 98 G N 2.117 111.034 108.800 0.196 0.000 2.176 98 G HA2 -0.200 3.775 3.960 0.026 0.000 0.253 98 G HA3 -0.200 3.775 3.960 0.026 0.000 0.253 98 G C 0.624 175.587 174.900 0.105 0.000 0.979 98 G CA 0.502 45.694 45.100 0.154 0.000 0.641 98 G HN 0.696 nan 8.290 nan 0.000 0.530 99 K N -0.365 120.054 120.400 0.031 0.000 2.358 99 K HA 0.324 4.660 4.320 0.026 0.000 0.200 99 K C 1.521 178.103 176.600 -0.030 0.000 1.030 99 K CA -0.200 56.074 56.287 -0.022 0.000 1.097 99 K CB -0.013 32.444 32.500 -0.071 0.000 0.862 99 K HN 0.457 nan 8.250 nan 0.000 0.534 100 Y N 1.660 121.976 120.300 0.028 0.000 2.040 100 Y HA -0.308 4.257 4.550 0.026 0.000 0.275 100 Y C 2.854 178.770 175.900 0.027 0.000 1.171 100 Y CA 2.067 60.186 58.100 0.031 0.000 1.123 100 Y CB -0.503 37.975 38.460 0.030 0.000 0.963 100 Y HN 0.049 nan 8.280 nan 0.000 0.493 101 S N -0.678 115.138 115.700 0.193 0.000 2.382 101 S HA -0.177 4.308 4.470 0.026 0.000 0.228 101 S C 1.991 176.632 174.600 0.068 0.000 1.027 101 S CA 1.248 59.513 58.200 0.109 0.000 0.991 101 S CB -0.208 63.042 63.200 0.083 0.000 0.823 101 S HN 0.408 nan 8.310 nan 0.000 0.469 102 E N 0.397 120.631 120.200 0.056 0.000 2.047 102 E HA -0.069 4.296 4.350 0.026 0.000 0.191 102 E C 2.255 178.873 176.600 0.030 0.000 0.987 102 E CA 1.048 57.468 56.400 0.033 0.000 0.799 102 E CB -0.477 29.237 29.700 0.024 0.000 0.752 102 E HN 0.365 nan 8.360 nan 0.000 0.449 103 V N 1.750 121.676 119.914 0.020 0.000 2.295 103 V HA -0.277 3.858 4.120 0.026 0.000 0.246 103 V C 2.487 178.607 176.094 0.043 0.000 1.049 103 V CA 1.889 64.200 62.300 0.018 0.000 1.024 103 V CB -0.852 30.955 31.823 -0.028 0.000 0.648 103 V HN 0.258 nan 8.190 nan 0.000 0.447 104 A N -0.030 122.822 122.820 0.053 0.000 1.883 104 A HA -0.236 4.099 4.320 0.026 0.000 0.217 104 A C 2.465 180.070 177.584 0.036 0.000 1.186 104 A CA 2.489 54.558 52.037 0.052 0.000 0.624 104 A CB -0.786 18.253 19.000 0.065 0.000 0.822 104 A HN 0.562 nan 8.150 nan 0.000 0.444 105 S N 0.400 116.118 115.700 0.030 0.000 2.382 105 S HA -0.176 4.309 4.470 0.026 0.000 0.228 105 S C 1.987 176.592 174.600 0.009 0.000 1.027 105 S CA 1.118 59.326 58.200 0.013 0.000 0.991 105 S CB -0.511 62.694 63.200 0.010 0.000 0.823 105 S HN 0.704 nan 8.310 nan 0.000 0.469 106 N N 1.829 120.546 118.700 0.029 0.000 2.084 106 N HA -0.024 4.732 4.740 0.026 0.000 0.190 106 N C 1.643 177.215 175.510 0.103 0.000 1.030 106 N CA 1.200 54.278 53.050 0.045 0.000 0.849 106 N CB -0.460 38.071 38.487 0.073 0.000 1.012 106 N HN 0.368 nan 8.380 nan 0.000 0.423 107 L N 0.679 121.982 121.223 0.134 0.000 2.017 107 L HA -0.108 4.248 4.340 0.026 0.000 0.208 107 L C 2.505 179.472 176.870 0.161 0.000 1.073 107 L CA 1.328 56.288 54.840 0.200 0.000 0.745 107 L CB -0.595 41.527 42.059 0.106 0.000 0.894 107 L HN 0.127 nan 8.230 nan 0.000 0.432 108 A N -0.106 122.746 122.820 0.053 0.000 2.076 108 A HA -0.226 4.110 4.320 0.026 0.000 0.220 108 A C 2.219 179.791 177.584 -0.020 0.000 1.160 108 A CA 1.618 53.658 52.037 0.005 0.000 0.653 108 A CB -0.398 18.592 19.000 -0.017 0.000 0.801 108 A HN 0.360 nan 8.150 nan 0.000 0.455 109 K N -1.561 118.797 120.400 -0.070 0.000 2.366 109 K HA 0.001 4.336 4.320 0.026 0.000 0.198 109 K C -0.584 175.884 176.600 -0.220 0.000 1.044 109 K CA 0.300 56.481 56.287 -0.177 0.000 0.973 109 K CB -0.077 32.260 32.500 -0.272 0.000 0.767 109 K HN 0.607 nan 8.250 nan 0.000 0.475 110 Y N 1.600 121.903 120.300 0.005 0.000 2.393 110 Y HA 0.047 4.617 4.550 0.034 0.000 0.338 110 Y C -1.406 174.462 175.900 -0.053 0.000 1.029 110 Y CA -2.333 55.773 58.100 0.010 0.000 1.239 110 Y CB 0.664 39.133 38.460 0.015 0.000 1.170 110 Y HN 0.028 nan 8.280 nan 0.000 0.515 111 P HA -0.136 nan 4.420 nan 0.000 0.222 111 P C 0.561 177.813 177.300 -0.081 0.000 1.147 111 P CA 1.192 64.289 63.100 -0.005 0.000 0.790 111 P CB 0.481 32.185 31.700 0.007 0.000 0.780 112 E N -0.161 119.979 120.200 -0.099 0.000 2.204 112 E HA 0.006 4.371 4.350 0.026 0.000 0.194 112 E C 0.922 177.343 176.600 -0.298 0.000 0.989 112 E CA 0.453 56.684 56.400 -0.281 0.000 0.824 112 E CB -0.448 28.913 29.700 -0.565 0.000 0.756 112 E HN 0.329 nan 8.360 nan 0.000 0.477 113 I N 1.813 122.262 120.570 -0.202 0.000 2.308 113 I HA -0.021 4.164 4.170 0.026 0.000 0.293 113 I C 1.018 177.059 176.117 -0.127 0.000 1.078 113 I CA -0.247 60.956 61.300 -0.161 0.000 1.292 113 I CB 1.093 39.046 38.000 -0.079 0.000 1.423 113 I HN -0.021 nan 8.210 nan 0.000 0.493 114 V N 1.983 121.807 119.914 -0.150 0.000 3.174 114 V HA 0.266 4.401 4.120 0.026 0.000 0.254 114 V C 0.559 176.578 176.094 -0.124 0.000 1.120 114 V CA 0.582 62.804 62.300 -0.131 0.000 1.114 114 V CB -0.493 31.247 31.823 -0.138 0.000 0.756 114 V HN 0.708 nan 8.190 nan 0.000 0.467 115 E N -0.441 119.673 120.200 -0.144 0.000 2.343 115 E HA 0.730 5.095 4.350 0.026 0.000 0.278 115 E C -1.852 174.579 176.600 -0.281 0.000 0.910 115 E CA -0.555 55.699 56.400 -0.243 0.000 0.757 115 E CB 3.154 32.779 29.700 -0.125 0.000 1.218 115 E HN 0.055 nan 8.360 nan 0.000 0.435 116 V N 2.644 122.271 119.914 -0.478 0.000 2.612 116 V HA 0.431 4.566 4.120 0.026 0.000 0.301 116 V C -1.542 174.280 176.094 -0.452 0.000 1.059 116 V CA -0.852 61.271 62.300 -0.295 0.000 0.886 116 V CB 0.806 32.555 31.823 -0.123 0.000 1.007 116 V HN 0.601 nan 8.190 nan 0.000 0.426 117 Y N 1.145 121.488 120.300 0.071 0.000 2.499 117 Y HA 0.557 5.120 4.550 0.022 0.000 0.347 117 Y C 0.335 176.286 175.900 0.085 0.000 0.987 117 Y CA -0.921 57.218 58.100 0.065 0.000 1.044 117 Y CB 1.944 40.437 38.460 0.055 0.000 1.245 117 Y HN 0.543 nan 8.280 nan 0.000 0.461 118 E N 1.800 122.140 120.200 0.234 0.000 2.259 118 E HA 0.425 4.791 4.350 0.026 0.000 0.281 118 E C -0.722 175.959 176.600 0.136 0.000 1.027 118 E CA -0.445 56.065 56.400 0.182 0.000 0.838 118 E CB 1.222 30.979 29.700 0.094 0.000 1.066 118 E HN 0.663 nan 8.360 nan 0.000 0.401 119 T N -0.915 113.716 114.554 0.128 0.000 2.906 119 T HA 0.392 4.758 4.350 0.026 0.000 0.295 119 T C 0.189 174.927 174.700 0.063 0.000 1.061 119 T CA -1.155 60.991 62.100 0.077 0.000 1.000 119 T CB 1.464 70.376 68.868 0.074 0.000 1.103 119 T HN 0.414 nan 8.240 nan 0.000 0.486 120 T N -0.698 113.873 114.554 0.028 0.000 2.860 120 T HA 0.631 4.997 4.350 0.026 0.000 0.299 120 T C 0.908 175.629 174.700 0.035 0.000 1.045 120 T CA 0.249 62.362 62.100 0.022 0.000 1.071 120 T CB 0.247 69.115 68.868 0.000 0.000 0.985 120 T HN 2.057 nan 8.240 nan 0.000 0.537 121 G N 1.120 109.939 108.800 0.032 0.000 2.343 121 G HA2 -0.060 3.916 3.960 0.026 0.000 0.562 121 G HA3 -0.060 3.916 3.960 0.026 0.000 0.562 121 G C -0.012 174.907 174.900 0.032 0.000 1.269 121 G CA 0.005 45.127 45.100 0.038 0.000 1.011 121 G HN 0.599 nan 8.290 nan 0.000 0.498 122 D N -0.639 119.775 120.400 0.023 0.000 2.117 122 D HA 0.002 4.658 4.640 0.026 0.000 0.197 122 D C 0.723 176.896 176.300 -0.212 0.000 0.987 122 D CA 1.613 55.559 54.000 -0.090 0.000 0.829 122 D CB 0.016 40.756 40.800 -0.099 0.000 0.961 122 D HN 0.323 nan 8.370 nan 0.000 0.460 123 Y N 0.744 121.063 120.300 0.032 0.000 2.374 123 Y HA 0.134 4.708 4.550 0.039 0.000 0.322 123 Y C 1.406 177.350 175.900 0.074 0.000 1.275 123 Y CA -0.420 57.710 58.100 0.050 0.000 1.307 123 Y CB 0.902 39.386 38.460 0.039 0.000 1.282 123 Y HN -0.229 nan 8.280 nan 0.000 0.509 124 D N -0.100 120.456 120.400 0.261 0.000 2.454 124 D HA 0.162 4.817 4.640 0.026 0.000 0.214 124 D C -0.151 176.316 176.300 0.278 0.000 1.088 124 D CA 0.828 54.986 54.000 0.263 0.000 0.855 124 D CB 0.755 41.737 40.800 0.304 0.000 1.025 124 D HN 0.420 nan 8.370 nan 0.000 0.502 125 M N 0.882 120.622 119.600 0.233 0.000 2.518 125 M HA 0.372 4.868 4.480 0.026 0.000 0.300 125 M C -1.154 175.254 176.300 0.180 0.000 1.175 125 M CA -0.822 54.602 55.300 0.206 0.000 0.890 125 M CB 3.715 36.418 32.600 0.171 0.000 1.710 125 M HN -0.409 nan 8.290 nan 0.000 0.453 126 V N 2.866 122.906 119.914 0.210 0.000 2.417 126 V HA 0.545 4.681 4.120 0.026 0.000 0.291 126 V C -0.614 175.631 176.094 0.251 0.000 1.024 126 V CA -0.685 61.752 62.300 0.228 0.000 0.861 126 V CB 1.975 33.939 31.823 0.236 0.000 0.985 126 V HN 0.624 nan 8.190 nan 0.000 0.436 127 V N 5.015 125.044 119.914 0.192 0.000 2.448 127 V HA 0.452 4.588 4.120 0.026 0.000 0.295 127 V C -0.041 176.095 176.094 0.070 0.000 1.025 127 V CA -0.935 61.423 62.300 0.097 0.000 0.859 127 V CB 1.884 33.725 31.823 0.029 0.000 0.988 127 V HN 0.825 nan 8.190 nan 0.000 0.431 128 K N 5.031 125.418 120.400 -0.021 0.000 2.211 128 K HA 0.664 4.999 4.320 0.026 0.000 0.275 128 K C -1.231 175.222 176.600 -0.245 0.000 1.024 128 K CA -0.426 55.705 56.287 -0.259 0.000 0.887 128 K CB 1.349 33.688 32.500 -0.269 0.000 1.084 128 K HN 0.702 nan 8.250 nan 0.000 0.463 129 I N 3.663 124.057 120.570 -0.293 0.000 2.608 129 I HA 0.405 4.591 4.170 0.026 0.000 0.295 129 I C -1.115 174.853 176.117 -0.248 0.000 1.049 129 I CA -0.953 60.184 61.300 -0.272 0.000 1.063 129 I CB 1.566 39.401 38.000 -0.274 0.000 1.248 129 I HN 0.645 nan 8.210 nan 0.000 0.424 130 R N 4.463 124.823 120.500 -0.233 0.000 2.494 130 R HA 0.609 4.965 4.340 0.026 0.000 0.305 130 R C -0.945 175.372 176.300 0.027 0.000 0.959 130 R CA -0.649 55.380 56.100 -0.118 0.000 0.864 130 R CB 2.119 32.313 30.300 -0.176 0.000 1.159 130 R HN 0.709 nan 8.270 nan 0.000 0.446 131 T N -1.793 112.865 114.554 0.173 0.000 2.865 131 T HA 0.322 4.687 4.350 0.026 0.000 0.294 131 T C 0.593 175.378 174.700 0.142 0.000 1.119 131 T CA -1.091 61.155 62.100 0.244 0.000 1.007 131 T CB 2.076 71.037 68.868 0.156 0.000 1.225 131 T HN 0.410 nan 8.240 nan 0.000 0.515 132 K N 0.753 121.111 120.400 -0.070 0.000 2.288 132 K HA 0.127 4.462 4.320 0.026 0.000 0.201 132 K C 0.194 176.745 176.600 -0.082 0.000 1.048 132 K CA 1.069 57.220 56.287 -0.226 0.000 0.956 132 K CB -0.134 32.185 32.500 -0.301 0.000 0.746 132 K HN 0.777 nan 8.250 nan 0.000 0.461 133 N N -3.265 115.426 118.700 -0.016 0.000 3.355 133 N HA -0.058 4.698 4.740 0.026 0.000 0.238 133 N C 0.149 175.672 175.510 0.021 0.000 1.466 133 N CA -0.247 52.801 53.050 -0.004 0.000 0.882 133 N CB 0.538 39.014 38.487 -0.019 0.000 1.406 133 N HN -0.182 nan 8.380 nan 0.000 0.500 134 S N -1.473 114.235 115.700 0.014 0.000 2.447 134 S HA -0.173 4.313 4.470 0.026 0.000 0.233 134 S C 1.279 175.891 174.600 0.020 0.000 1.006 134 S CA 1.316 59.528 58.200 0.021 0.000 0.957 134 S CB -0.482 62.726 63.200 0.012 0.000 0.773 134 S HN 0.728 nan 8.310 nan 0.000 0.507 135 E N 1.666 121.871 120.200 0.009 0.000 2.072 135 E HA -0.217 4.149 4.350 0.026 0.000 0.191 135 E C 2.134 178.734 176.600 0.000 0.000 0.985 135 E CA 1.263 57.662 56.400 -0.002 0.000 0.801 135 E CB -0.372 29.320 29.700 -0.014 0.000 0.750 135 E HN 0.755 nan 8.360 nan 0.000 0.452 136 E N 0.100 120.315 120.200 0.024 0.000 2.077 136 E HA -0.211 4.154 4.350 0.026 0.000 0.193 136 E C 2.231 178.935 176.600 0.174 0.000 0.989 136 E CA 1.071 57.507 56.400 0.061 0.000 0.800 136 E CB -0.123 29.654 29.700 0.128 0.000 0.746 136 E HN 0.337 nan 8.360 nan 0.000 0.452 137 L N 1.801 123.131 121.223 0.178 0.000 2.012 137 L HA -0.208 4.148 4.340 0.026 0.000 0.210 137 L C 2.050 178.992 176.870 0.120 0.000 1.073 137 L CA 2.344 57.295 54.840 0.185 0.000 0.748 137 L CB -0.920 41.191 42.059 0.087 0.000 0.891 137 L HN 0.151 nan 8.230 nan 0.000 0.431 138 N N -0.099 118.632 118.700 0.052 0.000 2.061 138 N HA -0.260 4.496 4.740 0.026 0.000 0.193 138 N C 1.609 177.111 175.510 -0.014 0.000 1.030 138 N CA 2.244 55.303 53.050 0.016 0.000 0.856 138 N CB -0.334 38.153 38.487 -0.001 0.000 1.023 138 N HN 0.596 nan 8.380 nan 0.000 0.424 139 N N -1.201 117.462 118.700 -0.062 0.000 2.061 139 N HA -0.160 4.596 4.740 0.026 0.000 0.193 139 N C 1.446 176.831 175.510 -0.208 0.000 1.030 139 N CA 1.411 54.361 53.050 -0.166 0.000 0.856 139 N CB -0.323 37.998 38.487 -0.277 0.000 1.023 139 N HN 0.220 nan 8.380 nan 0.000 0.424 140 F N 1.180 121.071 119.950 -0.098 0.000 2.161 140 F HA -0.113 4.424 4.527 0.016 0.000 0.300 140 F C 2.072 177.784 175.800 -0.146 0.000 1.089 140 F CA 0.783 58.679 58.000 -0.174 0.000 1.282 140 F CB -0.228 38.655 39.000 -0.195 0.000 1.010 140 F HN 0.019 nan 8.300 nan 0.000 0.485 141 L N -0.576 120.695 121.223 0.080 0.000 2.093 141 L HA -0.199 4.157 4.340 0.026 0.000 0.208 141 L C 1.958 178.834 176.870 0.009 0.000 1.085 141 L CA 0.922 55.783 54.840 0.035 0.000 0.755 141 L CB -0.602 41.475 42.059 0.030 0.000 0.904 141 L HN 0.051 nan 8.230 nan 0.000 0.435 142 D N 0.259 120.653 120.400 -0.011 0.000 2.097 142 D HA -0.158 4.498 4.640 0.026 0.000 0.195 142 D C 2.393 178.684 176.300 -0.016 0.000 0.989 142 D CA 1.181 55.170 54.000 -0.018 0.000 0.827 142 D CB -0.219 40.560 40.800 -0.034 0.000 0.966 142 D HN 0.214 nan 8.370 nan 0.000 0.456 143 L N 0.368 121.568 121.223 -0.038 0.000 2.012 143 L HA -0.171 4.185 4.340 0.026 0.000 0.210 143 L C 2.519 179.400 176.870 0.018 0.000 1.073 143 L CA 0.857 55.686 54.840 -0.018 0.000 0.748 143 L CB -0.300 41.717 42.059 -0.070 0.000 0.891 143 L HN 0.028 nan 8.230 nan 0.000 0.431 144 I N -0.526 120.047 120.570 0.004 0.000 2.252 144 I HA -0.194 3.992 4.170 0.026 0.000 0.245 144 I C 2.635 178.772 176.117 0.033 0.000 1.102 144 I CA 1.347 62.662 61.300 0.025 0.000 1.385 144 I CB -0.848 37.159 38.000 0.013 0.000 1.064 144 I HN 0.266 nan 8.210 nan 0.000 0.414 145 G N -0.023 108.791 108.800 0.024 0.000 2.469 145 G HA2 -0.255 3.720 3.960 0.026 0.000 0.220 145 G HA3 -0.255 3.720 3.960 0.026 0.000 0.220 145 G C 1.710 176.624 174.900 0.024 0.000 1.136 145 G CA 1.169 46.284 45.100 0.025 0.000 0.759 145 G HN 0.392 nan 8.290 nan 0.000 0.562 146 S N 0.173 115.887 115.700 0.024 0.000 2.522 146 S HA 0.180 4.665 4.470 0.026 0.000 0.227 146 S C 1.021 175.641 174.600 0.034 0.000 0.986 146 S CA -0.312 57.903 58.200 0.025 0.000 0.929 146 S CB -0.048 63.166 63.200 0.023 0.000 0.769 146 S HN 0.332 nan 8.310 nan 0.000 0.529 147 I N 3.400 123.997 120.570 0.045 0.000 2.752 147 I HA 0.044 4.230 4.170 0.026 0.000 0.289 147 I C -2.432 173.700 176.117 0.026 0.000 1.197 147 I CA -1.715 59.614 61.300 0.047 0.000 1.432 147 I CB 0.200 38.237 38.000 0.061 0.000 1.359 147 I HN -0.059 nan 8.210 nan 0.000 0.571 148 P HA 0.149 nan 4.420 nan 0.000 0.271 148 P C 0.724 178.022 177.300 -0.004 0.000 1.220 148 P CA 0.333 63.438 63.100 0.008 0.000 0.768 148 P CB 0.994 32.700 31.700 0.009 0.000 0.848 149 G N 1.568 110.358 108.800 -0.016 0.000 2.259 149 G HA2 -0.200 3.775 3.960 0.026 0.000 0.217 149 G HA3 -0.200 3.775 3.960 0.026 0.000 0.217 149 G C -0.067 174.800 174.900 -0.056 0.000 1.001 149 G CA -0.274 44.799 45.100 -0.045 0.000 0.627 149 G HN 0.514 nan 8.290 nan 0.000 0.501 150 V N 2.114 122.014 119.914 -0.023 0.000 2.427 150 V HA 0.356 4.491 4.120 0.026 0.000 0.268 150 V C 1.130 177.227 176.094 0.005 0.000 1.046 150 V CA 0.639 62.935 62.300 -0.007 0.000 0.970 150 V CB 1.259 33.093 31.823 0.018 0.000 1.001 150 V HN 0.499 nan 8.190 nan 0.000 0.476 151 E N 3.453 123.658 120.200 0.008 0.000 2.452 151 E HA 0.373 4.738 4.350 0.026 0.000 0.197 151 E C 0.862 177.489 176.600 0.044 0.000 1.022 151 E CA 0.472 56.881 56.400 0.015 0.000 0.890 151 E CB 0.987 30.685 29.700 -0.002 0.000 0.918 151 E HN 0.841 nan 8.360 nan 0.000 0.496 152 G N 0.930 109.777 108.800 0.078 0.000 2.377 152 G HA2 0.289 4.265 3.960 0.026 0.000 0.297 152 G HA3 0.289 4.265 3.960 0.026 0.000 0.297 152 G C -0.924 174.081 174.900 0.175 0.000 1.547 152 G CA -0.584 44.590 45.100 0.123 0.000 0.833 152 G HN -0.009 nan 8.290 nan 0.000 0.583 153 T N -1.941 112.702 114.554 0.148 0.000 2.907 153 T HA 0.770 5.135 4.350 0.026 0.000 0.292 153 T C -0.899 173.856 174.700 0.092 0.000 1.043 153 T CA -0.756 61.412 62.100 0.114 0.000 1.003 153 T CB 2.229 71.131 68.868 0.057 0.000 1.084 153 T HN 0.955 nan 8.240 nan 0.000 0.483 154 H N 0.273 119.232 119.070 -0.186 0.000 3.078 154 H HA 0.475 5.040 4.556 0.015 0.000 0.319 154 H C -1.045 174.170 175.328 -0.188 0.000 0.995 154 H CA -0.580 55.325 56.048 -0.237 0.000 1.417 154 H CB 1.111 30.541 29.762 -0.554 0.000 1.598 154 H HN 0.723 nan 8.280 nan 0.000 0.515 155 T N 6.355 121.003 114.554 0.157 0.000 2.799 155 T HA 0.283 4.649 4.350 0.026 0.000 0.286 155 T C 0.059 174.855 174.700 0.159 0.000 0.973 155 T CA -0.511 61.657 62.100 0.114 0.000 1.035 155 T CB 0.762 69.663 68.868 0.055 0.000 0.932 155 T HN 0.519 nan 8.240 nan 0.000 0.469 156 M N 4.002 123.683 119.600 0.134 0.000 2.072 156 M HA 0.451 4.947 4.480 0.026 0.000 0.331 156 M C -0.471 175.912 176.300 0.138 0.000 1.004 156 M CA -0.444 54.936 55.300 0.134 0.000 0.952 156 M CB 1.120 33.789 32.600 0.114 0.000 1.511 156 M HN 0.406 nan 8.290 nan 0.000 0.422 157 I N 3.134 123.763 120.570 0.098 0.000 2.395 157 I HA 0.196 4.382 4.170 0.026 0.000 0.289 157 I C -0.072 176.098 176.117 0.089 0.000 1.023 157 I CA -0.765 60.578 61.300 0.072 0.000 1.350 157 I CB 1.339 39.367 38.000 0.047 0.000 1.409 157 I HN 0.331 nan 8.210 nan 0.000 0.507 158 V N 7.844 127.808 119.914 0.083 0.000 2.479 158 V HA 0.009 4.144 4.120 0.026 0.000 0.281 158 V C 1.054 177.183 176.094 0.059 0.000 1.031 158 V CA 0.222 62.580 62.300 0.096 0.000 1.038 158 V CB 0.943 32.818 31.823 0.087 0.000 0.981 158 V HN 0.662 nan 8.190 nan 0.000 0.478 159 L N 3.674 124.935 121.223 0.063 0.000 2.298 159 L HA 0.273 4.628 4.340 0.026 0.000 0.209 159 L C 0.958 177.843 176.870 0.025 0.000 1.084 159 L CA 0.714 55.580 54.840 0.043 0.000 0.816 159 L CB 0.099 42.187 42.059 0.049 0.000 0.967 159 L HN 0.581 nan 8.230 nan 0.000 0.460 160 K N -0.594 119.824 120.400 0.029 0.000 2.561 160 K HA 0.269 4.604 4.320 0.026 0.000 0.254 160 K C -1.185 175.392 176.600 -0.038 0.000 0.942 160 K CA -0.327 55.934 56.287 -0.043 0.000 0.818 160 K CB 1.794 34.238 32.500 -0.093 0.000 1.306 160 K HN -0.299 nan 8.250 nan 0.000 0.435 161 T N 3.866 118.370 114.554 -0.084 0.000 2.743 161 T HA 0.232 4.597 4.350 0.026 0.000 0.293 161 T C 0.516 175.123 174.700 -0.153 0.000 0.945 161 T CA -0.429 61.649 62.100 -0.036 0.000 1.030 161 T CB 0.553 69.416 68.868 -0.008 0.000 0.912 161 T HN 0.513 nan 8.240 nan 0.000 0.483 162 H N 1.950 121.038 119.070 0.030 0.000 2.604 162 H HA 0.321 4.891 4.556 0.024 0.000 0.273 162 H C 0.690 176.030 175.328 0.020 0.000 0.971 162 H CA 0.341 56.401 56.048 0.021 0.000 1.249 162 H CB 0.875 30.647 29.762 0.016 0.000 1.449 162 H HN 0.405 nan 8.280 nan 0.000 0.512 163 K N 0.441 120.918 120.400 0.128 0.000 2.557 163 K HA 0.198 4.533 4.320 0.026 0.000 0.261 163 K C -1.724 174.917 176.600 0.068 0.000 0.932 163 K CA -0.358 55.978 56.287 0.081 0.000 0.829 163 K CB 2.711 35.256 32.500 0.075 0.000 1.358 163 K HN 0.040 nan 8.250 nan 0.000 0.430 164 E N 2.440 122.669 120.200 0.048 0.000 2.466 164 E HA 0.194 4.559 4.350 0.026 0.000 0.308 164 E C -2.022 174.597 176.600 0.032 0.000 0.933 164 E CA -0.283 56.143 56.400 0.045 0.000 0.800 164 E CB 1.957 31.679 29.700 0.037 0.000 1.434 164 E HN 0.513 nan 8.360 nan 0.000 0.389 165 T N 0.769 115.342 114.554 0.031 0.000 2.896 165 T HA 0.338 4.703 4.350 0.026 0.000 0.297 165 T C 0.800 175.511 174.700 0.019 0.000 1.108 165 T CA 0.046 62.159 62.100 0.021 0.000 1.004 165 T CB 1.567 70.446 68.868 0.018 0.000 1.159 165 T HN 0.401 nan 8.240 nan 0.000 0.499 166 T N -0.122 114.438 114.554 0.011 0.000 3.044 166 T HA 0.317 4.683 4.350 0.026 0.000 0.250 166 T C 0.345 175.044 174.700 -0.002 0.000 1.081 166 T CA -0.023 62.080 62.100 0.005 0.000 1.040 166 T CB -0.125 68.741 68.868 -0.003 0.000 0.962 166 T HN 0.634 nan 8.240 nan 0.000 0.506 167 E N 1.944 122.143 120.200 -0.000 0.000 2.257 167 E HA 0.361 4.726 4.350 0.026 0.000 0.278 167 E C -0.504 176.093 176.600 -0.005 0.000 1.049 167 E CA -0.286 56.111 56.400 -0.004 0.000 0.876 167 E CB 0.791 30.491 29.700 0.000 0.000 1.035 167 E HN 0.475 nan 8.360 nan 0.000 0.419 168 L N 5.097 126.314 121.223 -0.010 0.000 2.375 168 L HA 0.351 4.707 4.340 0.026 0.000 0.271 168 L C -2.014 174.850 176.870 -0.009 0.000 1.107 168 L CA -2.329 52.505 54.840 -0.010 0.000 0.806 168 L CB 0.153 42.204 42.059 -0.014 0.000 1.146 168 L HN 0.282 nan 8.230 nan 0.000 0.447 169 P HA 0.208 nan 4.420 nan 0.000 0.271 169 P C -0.520 176.775 177.300 -0.007 0.000 1.216 169 P CA -0.213 62.883 63.100 -0.007 0.000 0.771 169 P CB 0.623 32.319 31.700 -0.007 0.000 0.864 170 I N 0.000 120.567 120.570 -0.006 0.000 2.984 170 I HA 0.000 4.186 4.170 0.026 0.000 0.288 170 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 170 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494