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 2j5u_1_B DATA FIRST_RESID 77 DATA SEQUENCE QHLKERLEEL AQLESEVADL KKENKDLKES LDITDSIRDY DPLNASVISR DATA SEQUENCE NPTNWNDQVE IDKGSSDGVK PDMAVTTPSG LIGKVTTTGA KSATVELLTS DATA SEQUENCE SDVKNRVSAK VQGKENAFGI INGYDSDTKL LELKQLPYDM KFKKGQKVVT DATA SEQUENCE SGLGGKFPAG IFIGTIEKVE TDKMGLSQTA FIKPGADMYD LNHVTVLKRS DATA SEQUENCE AE 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.885 176.000 -0.191 0.000 1.003 77 Q CA 0.000 55.665 55.803 -0.230 0.000 1.022 77 Q CB 0.000 28.495 28.738 -0.404 0.000 1.108 78 H N 2.248 121.319 119.070 0.002 0.000 3.269 78 H HA 0.048 4.604 4.556 -0.000 0.000 0.285 78 H C 1.256 176.586 175.328 0.002 0.000 1.108 78 H CA 0.623 56.672 56.048 0.002 0.000 1.219 78 H CB 0.084 29.847 29.762 0.002 0.000 1.295 78 H HN 0.137 nan 8.280 nan 0.000 0.673 79 L N -0.101 121.158 121.223 0.059 0.000 2.607 79 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 79 L C 1.665 178.555 176.870 0.033 0.000 1.123 79 L CA 0.906 55.770 54.840 0.041 0.000 0.890 79 L CB 0.228 42.297 42.059 0.016 0.000 1.103 79 L HN 0.051 nan 8.230 nan 0.000 0.468 80 K N -1.691 118.732 120.400 0.038 0.000 2.544 80 K HA 0.022 4.342 4.320 -0.000 0.000 0.213 80 K C 1.532 178.156 176.600 0.041 0.000 1.392 80 K CA 0.330 56.635 56.287 0.030 0.000 0.980 80 K CB 0.665 33.176 32.500 0.017 0.000 1.177 80 K HN 0.139 nan 8.250 nan 0.000 0.570 81 E N 1.504 121.745 120.200 0.068 0.000 2.019 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.208 81 E C 1.223 177.854 176.600 0.052 0.000 1.030 81 E CA 1.910 58.360 56.400 0.083 0.000 0.856 81 E CB 0.143 29.946 29.700 0.172 0.000 0.781 81 E HN 0.113 nan 8.360 nan 0.000 0.471 82 R N -0.381 120.147 120.500 0.046 0.000 2.356 82 R HA 0.109 4.449 4.340 -0.000 0.000 0.234 82 R C 1.622 177.935 176.300 0.022 0.000 0.929 82 R CA -0.129 55.985 56.100 0.023 0.000 1.084 82 R CB 0.167 30.471 30.300 0.007 0.000 1.105 82 R HN 0.248 nan 8.270 nan 0.000 0.515 83 L N 0.506 121.745 121.223 0.027 0.000 2.253 83 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 83 L C 1.897 178.777 176.870 0.017 0.000 1.078 83 L CA 1.613 56.466 54.840 0.022 0.000 0.805 83 L CB 0.154 42.228 42.059 0.024 0.000 0.963 83 L HN -0.021 nan 8.230 nan 0.000 0.459 84 E N 0.577 120.788 120.200 0.018 0.000 2.072 84 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 84 E C 1.255 177.863 176.600 0.013 0.000 0.982 84 E CA 1.133 57.541 56.400 0.015 0.000 0.803 84 E CB -0.179 29.530 29.700 0.015 0.000 0.755 84 E HN 0.743 nan 8.360 nan 0.000 0.453 85 E N 2.066 122.274 120.200 0.014 0.000 2.441 85 E HA -0.041 4.309 4.350 -0.000 0.000 0.210 85 E C 1.550 178.156 176.600 0.010 0.000 1.306 85 E CA -0.011 56.396 56.400 0.012 0.000 1.307 85 E CB -0.170 29.537 29.700 0.011 0.000 1.297 85 E HN 0.101 nan 8.360 nan 0.000 0.440 86 L N 0.473 121.702 121.223 0.010 0.000 2.187 86 L HA 0.124 4.464 4.340 -0.000 0.000 0.197 86 L C 2.233 179.108 176.870 0.009 0.000 1.090 86 L CA 1.799 56.645 54.840 0.009 0.000 0.781 86 L CB -1.209 40.855 42.059 0.010 0.000 0.956 86 L HN 0.327 nan 8.230 nan 0.000 0.463 87 A N 0.077 122.902 122.820 0.009 0.000 1.986 87 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 87 A C 2.111 179.701 177.584 0.010 0.000 1.171 87 A CA 2.101 54.144 52.037 0.009 0.000 0.640 87 A CB -0.679 18.326 19.000 0.009 0.000 0.811 87 A HN 0.695 nan 8.150 nan 0.000 0.451 88 Q N -0.171 119.635 119.800 0.010 0.000 2.119 88 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 88 Q C 1.786 177.792 176.000 0.011 0.000 0.972 88 Q CA 1.545 57.354 55.803 0.010 0.000 0.847 88 Q CB -0.435 28.309 28.738 0.010 0.000 0.903 88 Q HN 0.668 nan 8.270 nan 0.000 0.433 89 L N -0.129 121.100 121.223 0.010 0.000 2.072 89 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 89 L C 2.238 179.114 176.870 0.010 0.000 1.079 89 L CA 1.373 56.219 54.840 0.010 0.000 0.752 89 L CB -0.356 41.708 42.059 0.008 0.000 0.906 89 L HN 0.296 nan 8.230 nan 0.000 0.436 90 E N -0.442 119.765 120.200 0.010 0.000 2.153 90 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 90 E C 2.271 178.879 176.600 0.013 0.000 0.988 90 E CA 1.321 57.728 56.400 0.011 0.000 0.811 90 E CB 0.001 29.707 29.700 0.010 0.000 0.746 90 E HN 0.340 nan 8.360 nan 0.000 0.466 91 S N 0.696 116.404 115.700 0.013 0.000 2.387 91 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 91 S C 1.733 176.343 174.600 0.016 0.000 1.026 91 S CA 0.772 58.981 58.200 0.015 0.000 0.972 91 S CB -0.057 63.151 63.200 0.014 0.000 0.814 91 S HN 0.272 nan 8.310 nan 0.000 0.477 92 E N 0.632 120.841 120.200 0.015 0.000 2.077 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 92 E C 2.095 178.705 176.600 0.017 0.000 0.989 92 E CA 1.101 57.511 56.400 0.016 0.000 0.800 92 E CB -0.219 29.489 29.700 0.014 0.000 0.746 92 E HN 0.253 nan 8.360 nan 0.000 0.452 93 V N 1.667 121.590 119.914 0.015 0.000 2.220 93 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 93 V C 2.422 178.527 176.094 0.018 0.000 1.049 93 V CA 2.062 64.371 62.300 0.015 0.000 1.003 93 V CB -0.914 30.917 31.823 0.013 0.000 0.634 93 V HN 0.336 nan 8.190 nan 0.000 0.444 94 A N -0.203 122.629 122.820 0.019 0.000 1.892 94 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 94 A C 2.004 179.604 177.584 0.026 0.000 1.188 94 A CA 2.447 54.497 52.037 0.022 0.000 0.631 94 A CB -0.828 18.185 19.000 0.022 0.000 0.822 94 A HN 0.570 nan 8.150 nan 0.000 0.447 95 D N -0.349 120.067 120.400 0.026 0.000 2.117 95 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 95 D C 1.947 178.268 176.300 0.036 0.000 0.987 95 D CA 0.946 54.964 54.000 0.031 0.000 0.829 95 D CB -0.277 40.539 40.800 0.027 0.000 0.961 95 D HN 0.445 nan 8.370 nan 0.000 0.460 96 L N 0.434 121.675 121.223 0.031 0.000 2.056 96 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 96 L C 2.361 179.250 176.870 0.031 0.000 1.078 96 L CA 1.072 55.931 54.840 0.032 0.000 0.749 96 L CB -0.188 41.886 42.059 0.024 0.000 0.901 96 L HN -0.023 nan 8.230 nan 0.000 0.433 97 K N 0.257 120.673 120.400 0.027 0.000 1.991 97 K HA -0.278 4.041 4.320 -0.000 0.000 0.212 97 K C 2.182 178.801 176.600 0.031 0.000 1.049 97 K CA 1.860 58.162 56.287 0.025 0.000 0.932 97 K CB -0.194 32.320 32.500 0.022 0.000 0.717 97 K HN 0.135 nan 8.250 nan 0.000 0.441 98 K N 1.371 121.793 120.400 0.037 0.000 2.063 98 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 98 K C 2.054 178.690 176.600 0.060 0.000 1.048 98 K CA 1.816 58.131 56.287 0.046 0.000 0.928 98 K CB 0.009 32.538 32.500 0.048 0.000 0.713 98 K HN 0.132 nan 8.250 nan 0.000 0.442 99 E N -0.009 120.233 120.200 0.070 0.000 2.150 99 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 99 E C 1.586 178.224 176.600 0.064 0.000 0.985 99 E CA 1.017 57.481 56.400 0.107 0.000 0.814 99 E CB 0.142 29.920 29.700 0.130 0.000 0.752 99 E HN 0.351 nan 8.360 nan 0.000 0.466 100 N N 0.788 119.510 118.700 0.037 0.000 2.135 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 100 N C 1.645 177.161 175.510 0.009 0.000 1.027 100 N CA 1.022 54.079 53.050 0.012 0.000 0.849 100 N CB -0.274 38.220 38.487 0.011 0.000 1.002 100 N HN 0.165 nan 8.380 nan 0.000 0.425 101 K N 1.189 121.601 120.400 0.020 0.000 2.009 101 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 101 K C 1.040 177.652 176.600 0.019 0.000 1.049 101 K CA 1.672 57.969 56.287 0.018 0.000 0.929 101 K CB -0.001 32.514 32.500 0.024 0.000 0.714 101 K HN 0.015 nan 8.250 nan 0.000 0.440 102 D N 0.895 121.316 120.400 0.036 0.000 2.123 102 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 102 D C 2.080 178.387 176.300 0.011 0.000 0.992 102 D CA 1.121 55.147 54.000 0.044 0.000 0.833 102 D CB -0.185 40.671 40.800 0.093 0.000 0.954 102 D HN 0.283 nan 8.370 nan 0.000 0.455 103 L N 0.504 121.713 121.223 -0.023 0.000 2.093 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 103 L C 2.389 179.226 176.870 -0.055 0.000 1.085 103 L CA 1.092 55.877 54.840 -0.092 0.000 0.755 103 L CB -0.166 41.806 42.059 -0.143 0.000 0.904 103 L HN -0.025 nan 8.230 nan 0.000 0.435 104 K N 0.097 120.480 120.400 -0.029 0.000 1.985 104 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 104 K C 1.979 178.570 176.600 -0.014 0.000 1.047 104 K CA 1.483 57.758 56.287 -0.020 0.000 0.932 104 K CB -0.182 32.312 32.500 -0.010 0.000 0.716 104 K HN 0.233 nan 8.250 nan 0.000 0.439 105 E N 0.472 120.668 120.200 -0.006 0.000 2.147 105 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 105 E C 2.077 178.675 176.600 -0.002 0.000 1.005 105 E CA 1.346 57.745 56.400 -0.001 0.000 0.810 105 E CB -0.011 29.694 29.700 0.008 0.000 0.736 105 E HN 0.172 nan 8.360 nan 0.000 0.460 106 S N 0.375 116.070 115.700 -0.009 0.000 2.368 106 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 106 S C 1.894 176.488 174.600 -0.010 0.000 1.029 106 S CA 0.565 58.760 58.200 -0.009 0.000 0.988 106 S CB -0.086 63.097 63.200 -0.029 0.000 0.838 106 S HN 0.226 nan 8.310 nan 0.000 0.462 107 L N 1.256 122.468 121.223 -0.018 0.000 2.046 107 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 107 L C 1.996 178.861 176.870 -0.009 0.000 1.077 107 L CA 1.343 56.174 54.840 -0.016 0.000 0.747 107 L CB -0.666 41.381 42.059 -0.020 0.000 0.896 107 L HN 0.246 nan 8.230 nan 0.000 0.432 108 D N 0.174 120.570 120.400 -0.007 0.000 2.104 108 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 108 D C 1.825 178.124 176.300 -0.001 0.000 0.994 108 D CA 1.165 55.162 54.000 -0.006 0.000 0.830 108 D CB -0.099 40.697 40.800 -0.007 0.000 0.959 108 D HN 0.231 nan 8.370 nan 0.000 0.452 109 I N 1.173 121.746 120.570 0.004 0.000 3.564 109 I HA -0.019 4.151 4.170 -0.000 0.000 0.294 109 I C 1.634 177.762 176.117 0.019 0.000 1.289 109 I CA 0.476 61.784 61.300 0.014 0.000 1.325 109 I CB -1.551 36.462 38.000 0.023 0.000 1.039 109 I HN -0.088 nan 8.210 nan 0.000 0.474 110 T N 1.320 115.880 114.554 0.010 0.000 2.569 110 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 110 T C 1.505 176.207 174.700 0.004 0.000 1.074 110 T CA 1.819 63.924 62.100 0.009 0.000 1.176 110 T CB -0.181 68.688 68.868 0.000 0.000 0.863 110 T HN 0.357 nan 8.240 nan 0.000 0.410 111 D N 0.929 121.326 120.400 -0.006 0.000 2.218 111 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 111 D C 2.252 178.537 176.300 -0.024 0.000 0.976 111 D CA 0.919 54.909 54.000 -0.017 0.000 0.853 111 D CB -0.412 40.378 40.800 -0.017 0.000 0.939 111 D HN 0.336 nan 8.370 nan 0.000 0.481 112 S N 0.648 116.343 115.700 -0.008 0.000 2.465 112 S HA -0.145 4.325 4.470 -0.000 0.000 0.241 112 S C 1.620 176.219 174.600 -0.002 0.000 1.000 112 S CA 0.828 59.027 58.200 -0.001 0.000 0.964 112 S CB -0.250 62.961 63.200 0.017 0.000 0.763 112 S HN 0.499 nan 8.310 nan 0.000 0.512 113 I N -3.156 117.414 120.570 0.000 0.000 3.820 113 I HA 0.458 4.628 4.170 -0.000 0.000 0.323 113 I C 1.167 177.251 176.117 -0.054 0.000 1.482 113 I CA -0.561 60.740 61.300 0.001 0.000 1.048 113 I CB -0.065 38.076 38.000 0.235 0.000 1.436 113 I HN -0.041 nan 8.210 nan 0.000 0.575 114 R N 1.743 122.202 120.500 -0.069 0.000 2.170 114 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 114 R C 1.316 177.562 176.300 -0.090 0.000 1.145 114 R CA 2.200 58.269 56.100 -0.052 0.000 0.984 114 R CB -0.123 30.149 30.300 -0.047 0.000 0.869 114 R HN 0.480 nan 8.270 nan 0.000 0.455 115 D N -0.440 119.830 120.400 -0.217 0.000 2.144 115 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 115 D C 1.106 177.300 176.300 -0.177 0.000 0.978 115 D CA 1.188 55.033 54.000 -0.258 0.000 0.833 115 D CB -0.134 40.413 40.800 -0.421 0.000 0.961 115 D HN 0.334 nan 8.370 nan 0.000 0.470 116 Y N 0.797 121.110 120.300 0.022 0.000 2.632 116 Y HA 0.021 4.571 4.550 -0.000 0.000 0.301 116 Y C 0.133 176.047 175.900 0.023 0.000 1.172 116 Y CA -0.295 57.821 58.100 0.027 0.000 1.328 116 Y CB -0.730 37.751 38.460 0.035 0.000 1.016 116 Y HN -0.107 nan 8.280 nan 0.000 0.529 117 D N 0.264 120.734 120.400 0.115 0.000 3.278 117 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 117 D C -2.785 173.568 176.300 0.088 0.000 1.149 117 D CA -0.132 53.914 54.000 0.076 0.000 0.957 117 D CB -0.031 40.807 40.800 0.063 0.000 0.913 117 D HN 0.172 nan 8.370 nan 0.000 0.409 118 P HA 0.236 nan 4.420 nan 0.000 0.275 118 P C -0.388 176.941 177.300 0.047 0.000 1.228 118 P CA -0.606 62.538 63.100 0.073 0.000 0.786 118 P CB 1.058 32.801 31.700 0.072 0.000 0.927 119 L N 3.343 124.591 121.223 0.043 0.000 2.406 119 L HA 0.367 4.707 4.340 -0.000 0.000 0.270 119 L C -0.329 176.560 176.870 0.031 0.000 0.982 119 L CA -0.670 54.190 54.840 0.032 0.000 0.843 119 L CB 0.991 43.068 42.059 0.029 0.000 1.225 119 L HN 0.357 nan 8.230 nan 0.000 0.412 120 N N 3.390 122.107 118.700 0.028 0.000 2.488 120 N HA 0.605 5.345 4.740 -0.000 0.000 0.274 120 N C -0.533 175.003 175.510 0.043 0.000 1.111 120 N CA -0.148 52.922 53.050 0.034 0.000 0.974 120 N CB 1.557 40.056 38.487 0.020 0.000 1.089 120 N HN 0.619 nan 8.380 nan 0.000 0.465 121 A N 1.451 124.304 122.820 0.056 0.000 2.527 121 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 121 A C -0.800 176.824 177.584 0.067 0.000 1.117 121 A CA -0.645 51.422 52.037 0.049 0.000 0.723 121 A CB 1.589 20.601 19.000 0.020 0.000 1.313 121 A HN 0.488 nan 8.150 nan 0.000 0.411 122 S N -0.430 115.288 115.700 0.029 0.000 2.501 122 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 122 S C -0.402 174.156 174.600 -0.071 0.000 1.096 122 S CA -0.463 57.718 58.200 -0.033 0.000 1.063 122 S CB 1.581 64.760 63.200 -0.036 0.000 1.042 122 S HN 0.645 nan 8.310 nan 0.000 0.494 123 V N 4.289 124.132 119.914 -0.120 0.000 2.508 123 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 123 V C 1.006 177.033 176.094 -0.111 0.000 1.041 123 V CA 0.130 62.355 62.300 -0.125 0.000 1.016 123 V CB 0.400 32.122 31.823 -0.167 0.000 0.984 123 V HN 0.881 nan 8.190 nan 0.000 0.478 124 I N 1.537 122.054 120.570 -0.089 0.000 4.082 124 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 124 I C 0.534 176.612 176.117 -0.065 0.000 1.352 124 I CA 0.180 61.440 61.300 -0.067 0.000 1.097 124 I CB 0.811 38.783 38.000 -0.045 0.000 1.048 124 I HN 0.533 nan 8.210 nan 0.000 0.393 125 S N 1.188 116.834 115.700 -0.090 0.000 2.560 125 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 125 S C -1.253 173.264 174.600 -0.137 0.000 1.141 125 S CA -0.652 57.499 58.200 -0.082 0.000 0.902 125 S CB 1.765 64.933 63.200 -0.054 0.000 1.104 125 S HN 0.461 nan 8.310 nan 0.000 0.454 126 R N 3.012 123.434 120.500 -0.131 0.000 2.522 126 R HA 0.366 4.706 4.340 -0.000 0.000 0.273 126 R C -1.856 174.435 176.300 -0.015 0.000 1.133 126 R CA -0.577 55.379 56.100 -0.240 0.000 0.969 126 R CB 1.167 31.073 30.300 -0.656 0.000 1.235 126 R HN 0.677 nan 8.270 nan 0.000 0.433 127 N N 5.083 123.807 118.700 0.040 0.000 2.438 127 N HA 0.226 4.966 4.740 -0.000 0.000 0.282 127 N C -1.815 173.904 175.510 0.349 0.000 1.037 127 N CA -1.949 51.200 53.050 0.164 0.000 0.942 127 N CB 1.781 40.319 38.487 0.085 0.000 1.136 127 N HN 0.400 nan 8.380 nan 0.000 0.481 128 P HA -0.091 nan 4.420 nan 0.000 0.221 128 P C 0.935 178.355 177.300 0.200 0.000 1.145 128 P CA 1.215 64.489 63.100 0.289 0.000 0.795 128 P CB 0.268 31.998 31.700 0.051 0.000 0.775 129 T N 1.028 115.672 114.554 0.150 0.000 2.708 129 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 129 T C 1.223 175.998 174.700 0.125 0.000 1.037 129 T CA 1.741 63.904 62.100 0.106 0.000 1.146 129 T CB -0.655 68.257 68.868 0.074 0.000 0.865 129 T HN 0.322 nan 8.240 nan 0.000 0.435 130 N N -0.009 118.775 118.700 0.140 0.000 2.541 130 N HA 0.000 4.740 4.740 -0.000 0.000 0.297 130 N C 0.808 176.409 175.510 0.152 0.000 1.503 130 N CA -0.527 52.595 53.050 0.120 0.000 0.919 130 N CB -0.702 37.822 38.487 0.062 0.000 1.305 130 N HN 0.463 nan 8.380 nan 0.000 0.501 131 W N 2.124 123.427 121.300 0.005 0.000 2.290 131 W HA -0.170 4.490 4.660 -0.000 0.000 0.318 131 W C 0.412 176.924 176.519 -0.011 0.000 1.248 131 W CA 1.549 58.889 57.345 -0.008 0.000 1.263 131 W CB -0.160 29.306 29.460 0.010 0.000 1.147 131 W HN 0.358 nan 8.180 nan 0.000 0.494 132 N N -0.345 118.488 118.700 0.223 0.000 2.463 132 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 132 N C 0.874 176.376 175.510 -0.014 0.000 1.078 132 N CA 0.832 53.938 53.050 0.093 0.000 0.902 132 N CB -0.075 38.511 38.487 0.166 0.000 0.970 132 N HN 0.052 nan 8.380 nan 0.000 0.451 133 D N 0.362 120.760 120.400 -0.003 0.000 2.197 133 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 133 D C 0.924 177.184 176.300 -0.065 0.000 0.963 133 D CA 0.998 54.984 54.000 -0.023 0.000 0.864 133 D CB 0.276 41.081 40.800 0.008 0.000 1.009 133 D HN 0.451 nan 8.370 nan 0.000 0.479 134 Q N -0.894 118.849 119.800 -0.095 0.000 2.626 134 Q HA 0.649 4.989 4.340 -0.000 0.000 0.300 134 Q C -1.514 174.372 176.000 -0.190 0.000 0.988 134 Q CA -0.877 54.855 55.803 -0.118 0.000 0.761 134 Q CB 2.601 31.294 28.738 -0.074 0.000 1.494 134 Q HN -0.129 nan 8.270 nan 0.000 0.439 135 V N -0.066 119.746 119.914 -0.171 0.000 3.120 135 V HA 0.433 4.553 4.120 -0.000 0.000 0.303 135 V C -1.597 174.416 176.094 -0.134 0.000 1.238 135 V CA -0.639 61.538 62.300 -0.206 0.000 1.008 135 V CB 2.336 34.012 31.823 -0.245 0.000 1.064 135 V HN 0.869 nan 8.190 nan 0.000 0.434 136 E N 3.007 123.131 120.200 -0.126 0.000 2.171 136 E HA 0.685 5.035 4.350 -0.000 0.000 0.271 136 E C -1.084 175.469 176.600 -0.078 0.000 0.916 136 E CA -0.613 55.736 56.400 -0.084 0.000 0.774 136 E CB 1.739 31.398 29.700 -0.069 0.000 1.128 136 E HN 0.658 nan 8.360 nan 0.000 0.403 137 I N 0.719 121.255 120.570 -0.056 0.000 2.750 137 I HA 0.446 4.616 4.170 -0.000 0.000 0.308 137 I C 0.174 176.274 176.117 -0.029 0.000 1.016 137 I CA -0.964 60.309 61.300 -0.045 0.000 1.098 137 I CB 1.687 39.666 38.000 -0.034 0.000 1.279 137 I HN 0.390 nan 8.210 nan 0.000 0.454 138 D N 2.309 122.696 120.400 -0.021 0.000 2.400 138 D HA 0.130 4.770 4.640 -0.000 0.000 0.243 138 D C -0.298 175.999 176.300 -0.004 0.000 1.184 138 D CA 0.054 54.047 54.000 -0.012 0.000 0.853 138 D CB -0.070 40.726 40.800 -0.007 0.000 0.944 138 D HN 0.309 nan 8.370 nan 0.000 0.501 139 K N -0.175 120.223 120.400 -0.004 0.000 2.464 139 K HA 0.723 5.043 4.320 -0.000 0.000 0.253 139 K C 0.094 176.693 176.600 -0.002 0.000 0.933 139 K CA -0.763 55.524 56.287 0.000 0.000 0.801 139 K CB 2.619 35.122 32.500 0.006 0.000 1.271 139 K HN 0.188 nan 8.250 nan 0.000 0.430 140 G N -0.427 108.373 108.800 -0.001 0.000 2.976 140 G HA2 0.164 4.124 3.960 -0.000 0.000 0.276 140 G HA3 0.164 4.124 3.960 -0.000 0.000 0.276 140 G C 0.667 175.566 174.900 -0.001 0.000 1.207 140 G CA 0.194 45.293 45.100 -0.002 0.000 0.803 140 G HN 0.393 nan 8.290 nan 0.000 0.572 141 S N 0.019 115.718 115.700 -0.002 0.000 2.414 141 S HA -0.270 4.200 4.470 -0.000 0.000 0.238 141 S C 2.525 177.125 174.600 -0.000 0.000 1.055 141 S CA 3.452 61.650 58.200 -0.002 0.000 1.174 141 S CB -0.928 62.270 63.200 -0.003 0.000 1.087 141 S HN 1.522 nan 8.310 nan 0.000 0.428 142 S N 0.127 115.827 115.700 -0.000 0.000 2.641 142 S HA -0.007 4.462 4.470 -0.000 0.000 0.239 142 S C 0.641 175.243 174.600 0.003 0.000 0.972 142 S CA 1.015 59.215 58.200 0.001 0.000 0.954 142 S CB -0.377 62.824 63.200 0.001 0.000 0.767 142 S HN 0.638 nan 8.310 nan 0.000 0.539 143 D N -0.039 120.364 120.400 0.004 0.000 2.500 143 D HA 0.255 4.895 4.640 -0.000 0.000 0.217 143 D C 1.253 177.557 176.300 0.008 0.000 1.159 143 D CA 0.567 54.571 54.000 0.006 0.000 0.828 143 D CB 0.775 41.579 40.800 0.007 0.000 1.039 143 D HN 0.570 nan 8.370 nan 0.000 0.512 144 G N 1.242 110.046 108.800 0.006 0.000 2.176 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 144 G C 0.395 175.299 174.900 0.008 0.000 0.986 144 G CA -0.084 45.021 45.100 0.008 0.000 0.643 144 G HN 0.233 nan 8.290 nan 0.000 0.522 145 V N 1.506 121.424 119.914 0.006 0.000 2.508 145 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 145 V C 0.550 176.644 176.094 0.001 0.000 1.041 145 V CA 0.423 62.726 62.300 0.006 0.000 1.016 145 V CB 1.234 33.060 31.823 0.004 0.000 0.984 145 V HN 0.343 nan 8.190 nan 0.000 0.478 146 K N 6.425 126.824 120.400 -0.001 0.000 2.426 146 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 146 K C -2.739 173.853 176.600 -0.013 0.000 0.941 146 K CA -1.925 54.357 56.287 -0.009 0.000 0.808 146 K CB 2.390 34.882 32.500 -0.012 0.000 1.265 146 K HN 0.316 nan 8.250 nan 0.000 0.432 147 P HA -0.101 nan 4.420 nan 0.000 0.266 147 P C -0.521 176.755 177.300 -0.040 0.000 1.186 147 P CA 0.656 63.743 63.100 -0.022 0.000 0.767 147 P CB 0.371 32.057 31.700 -0.023 0.000 0.820 148 D N -1.630 118.745 120.400 -0.041 0.000 2.876 148 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 148 D C 0.307 176.547 176.300 -0.100 0.000 1.014 148 D CA 1.024 54.963 54.000 -0.102 0.000 1.012 148 D CB -1.660 39.043 40.800 -0.163 0.000 1.080 148 D HN 0.431 nan 8.370 nan 0.000 0.438 149 M N 0.757 120.350 119.600 -0.011 0.000 2.238 149 M HA 0.346 4.826 4.480 -0.000 0.000 0.347 149 M C 0.955 177.355 176.300 0.167 0.000 1.173 149 M CA 0.228 55.552 55.300 0.040 0.000 1.147 149 M CB 0.899 33.518 32.600 0.032 0.000 1.547 149 M HN 0.120 nan 8.290 nan 0.000 0.455 150 A N 3.198 126.172 122.820 0.257 0.000 2.407 150 A HA 0.514 4.834 4.320 -0.000 0.000 0.248 150 A C -0.443 177.190 177.584 0.082 0.000 1.082 150 A CA -0.488 51.715 52.037 0.276 0.000 0.785 150 A CB 0.281 19.420 19.000 0.231 0.000 1.020 150 A HN 0.641 nan 8.150 nan 0.000 0.489 151 V N 2.165 122.087 119.914 0.014 0.000 2.588 151 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 151 V C 0.332 176.398 176.094 -0.046 0.000 1.042 151 V CA 0.191 62.485 62.300 -0.011 0.000 0.877 151 V CB 1.628 33.443 31.823 -0.013 0.000 0.996 151 V HN 1.296 nan 8.190 nan 0.000 0.425 152 T N 0.376 114.915 114.554 -0.025 0.000 2.812 152 T HA 0.864 5.214 4.350 -0.000 0.000 0.294 152 T C -0.362 174.340 174.700 0.004 0.000 1.159 152 T CA -0.192 61.895 62.100 -0.022 0.000 1.008 152 T CB 2.299 71.158 68.868 -0.016 0.000 1.289 152 T HN 0.894 nan 8.240 nan 0.000 0.514 153 T N -2.395 112.169 114.554 0.017 0.000 2.887 153 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 153 T C -2.268 172.458 174.700 0.044 0.000 1.087 153 T CA -1.813 60.306 62.100 0.032 0.000 1.009 153 T CB 1.215 70.102 68.868 0.032 0.000 1.203 153 T HN 0.317 nan 8.240 nan 0.000 0.518 154 P HA -0.067 nan 4.420 nan 0.000 0.216 154 P C 1.345 178.671 177.300 0.045 0.000 1.150 154 P CA 1.259 64.382 63.100 0.038 0.000 0.843 154 P CB -0.028 31.688 31.700 0.027 0.000 0.787 155 S N -2.322 113.413 115.700 0.059 0.000 2.605 155 S HA 0.479 4.949 4.470 -0.000 0.000 0.217 155 S C 0.848 175.563 174.600 0.192 0.000 0.958 155 S CA 0.122 58.373 58.200 0.085 0.000 0.919 155 S CB -0.263 62.981 63.200 0.074 0.000 0.780 155 S HN 0.287 nan 8.310 nan 0.000 0.507 156 G N 0.555 109.452 108.800 0.161 0.000 2.336 156 G HA2 0.290 4.250 3.960 -0.000 0.000 0.300 156 G HA3 0.290 4.250 3.960 -0.000 0.000 0.300 156 G C -1.651 173.268 174.900 0.032 0.000 1.375 156 G CA -0.997 44.206 45.100 0.171 0.000 0.885 156 G HN 0.214 nan 8.290 nan 0.000 0.599 157 L N 1.544 122.738 121.223 -0.048 0.000 2.416 157 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 157 L C 1.291 178.081 176.870 -0.132 0.000 1.161 157 L CA -0.016 54.745 54.840 -0.132 0.000 0.845 157 L CB 0.778 42.696 42.059 -0.234 0.000 1.119 157 L HN 0.824 nan 8.230 nan 0.000 0.464 158 I N 1.421 121.915 120.570 -0.127 0.000 4.288 158 I HA 0.536 4.705 4.170 -0.000 0.000 0.331 158 I C 0.544 176.581 176.117 -0.133 0.000 1.322 158 I CA 0.255 61.484 61.300 -0.119 0.000 1.149 158 I CB 0.931 38.878 38.000 -0.087 0.000 1.112 158 I HN 0.627 nan 8.210 nan 0.000 0.403 159 G N 2.053 110.766 108.800 -0.145 0.000 2.344 159 G HA2 0.275 4.235 3.960 -0.000 0.000 0.282 159 G HA3 0.275 4.235 3.960 -0.000 0.000 0.282 159 G C -1.905 172.975 174.900 -0.034 0.000 1.281 159 G CA -0.391 44.646 45.100 -0.106 0.000 0.877 159 G HN 0.436 nan 8.290 nan 0.000 0.494 160 K N -1.059 119.381 120.400 0.067 0.000 2.477 160 K HA 0.765 5.085 4.320 -0.000 0.000 0.255 160 K C -0.905 175.743 176.600 0.080 0.000 0.952 160 K CA -0.940 55.456 56.287 0.182 0.000 0.826 160 K CB 2.474 35.200 32.500 0.376 0.000 1.331 160 K HN 0.475 nan 8.250 nan 0.000 0.437 161 V N 2.706 122.659 119.914 0.064 0.000 2.572 161 V HA 0.058 4.178 4.120 -0.000 0.000 0.291 161 V C 0.846 176.947 176.094 0.012 0.000 1.039 161 V CA 0.318 62.632 62.300 0.022 0.000 1.055 161 V CB 0.627 32.459 31.823 0.014 0.000 0.969 161 V HN 1.108 nan 8.190 nan 0.000 0.482 162 T N 1.175 115.730 114.554 0.000 0.000 2.124 162 T HA 0.214 4.564 4.350 -0.000 0.000 0.184 162 T C 0.757 175.452 174.700 -0.010 0.000 0.688 162 T CA 0.373 62.470 62.100 -0.005 0.000 1.680 162 T CB -0.180 68.684 68.868 -0.005 0.000 3.188 162 T HN 0.711 nan 8.240 nan 0.000 0.398 163 T N 1.696 116.244 114.554 -0.011 0.000 2.928 163 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 163 T C -0.340 174.353 174.700 -0.012 0.000 1.035 163 T CA -0.448 61.645 62.100 -0.011 0.000 1.145 163 T CB 0.025 68.887 68.868 -0.011 0.000 0.963 163 T HN 0.566 nan 8.240 nan 0.000 0.545 164 T N 2.484 117.031 114.554 -0.010 0.000 2.887 164 T HA 0.716 5.065 4.350 -0.000 0.000 0.288 164 T C 0.571 175.266 174.700 -0.009 0.000 1.021 164 T CA -0.538 61.556 62.100 -0.010 0.000 1.000 164 T CB 1.784 70.647 68.868 -0.008 0.000 1.034 164 T HN 1.004 nan 8.240 nan 0.000 0.467 165 G N -0.039 108.756 108.800 -0.008 0.000 3.175 165 G HA2 0.642 4.602 3.960 -0.000 0.000 0.255 165 G HA3 0.642 4.602 3.960 -0.000 0.000 0.255 165 G C 0.920 175.817 174.900 -0.006 0.000 1.352 165 G CA -0.188 44.908 45.100 -0.007 0.000 1.037 165 G HN 0.763 nan 8.290 nan 0.000 0.556 166 A N -0.532 122.285 122.820 -0.005 0.000 1.841 166 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 166 A C 1.896 179.478 177.584 -0.003 0.000 1.195 166 A CA 1.396 53.431 52.037 -0.004 0.000 0.611 166 A CB -0.186 18.812 19.000 -0.003 0.000 0.835 166 A HN 0.353 nan 8.150 nan 0.000 0.443 167 K N -0.443 119.955 120.400 -0.004 0.000 2.387 167 K HA 0.180 4.499 4.320 -0.000 0.000 0.203 167 K C 0.011 176.608 176.600 -0.005 0.000 1.030 167 K CA 0.769 57.054 56.287 -0.003 0.000 1.099 167 K CB 0.484 32.982 32.500 -0.003 0.000 0.863 167 K HN 0.628 nan 8.250 nan 0.000 0.529 168 S N -0.879 114.816 115.700 -0.008 0.000 2.752 168 S HA 0.854 5.324 4.470 -0.000 0.000 0.284 168 S C -1.345 173.247 174.600 -0.013 0.000 1.189 168 S CA -0.606 57.587 58.200 -0.012 0.000 0.835 168 S CB 2.326 65.516 63.200 -0.015 0.000 1.192 168 S HN 0.066 nan 8.310 nan 0.000 0.506 169 A N 0.126 122.935 122.820 -0.018 0.000 2.597 169 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 169 A C -0.751 176.816 177.584 -0.027 0.000 1.057 169 A CA -0.710 51.316 52.037 -0.019 0.000 0.674 169 A CB 0.970 19.962 19.000 -0.013 0.000 1.278 169 A HN 0.919 nan 8.150 nan 0.000 0.416 170 T N 0.927 115.465 114.554 -0.026 0.000 2.837 170 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 170 T C -0.557 174.123 174.700 -0.033 0.000 0.984 170 T CA -0.287 61.792 62.100 -0.035 0.000 1.049 170 T CB 1.200 70.051 68.868 -0.029 0.000 0.947 170 T HN 0.730 nan 8.240 nan 0.000 0.472 171 V N 2.935 122.821 119.914 -0.048 0.000 2.444 171 V HA 0.369 4.489 4.120 -0.000 0.000 0.294 171 V C -0.032 176.031 176.094 -0.052 0.000 1.022 171 V CA -0.887 61.388 62.300 -0.043 0.000 0.850 171 V CB 1.634 33.424 31.823 -0.055 0.000 0.992 171 V HN 0.782 nan 8.190 nan 0.000 0.426 172 E N 4.349 124.531 120.200 -0.029 0.000 2.223 172 E HA 0.430 4.780 4.350 -0.000 0.000 0.282 172 E C -0.780 175.791 176.600 -0.050 0.000 1.046 172 E CA 0.000 56.382 56.400 -0.031 0.000 0.857 172 E CB 0.700 30.399 29.700 -0.002 0.000 1.055 172 E HN 0.557 nan 8.360 nan 0.000 0.409 173 L N 5.402 126.577 121.223 -0.080 0.000 2.379 173 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 173 L C 1.429 178.226 176.870 -0.122 0.000 1.084 173 L CA -0.633 54.138 54.840 -0.115 0.000 0.802 173 L CB 0.716 42.684 42.059 -0.152 0.000 1.175 173 L HN 0.645 nan 8.230 nan 0.000 0.448 174 L N 0.656 121.787 121.223 -0.154 0.000 2.187 174 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 174 L C 2.266 179.000 176.870 -0.226 0.000 1.100 174 L CA 1.507 56.254 54.840 -0.156 0.000 0.765 174 L CB -0.690 41.268 42.059 -0.168 0.000 0.904 174 L HN 0.886 nan 8.230 nan 0.000 0.437 175 T N -4.236 110.084 114.554 -0.390 0.000 3.148 175 T HA 0.001 4.351 4.350 -0.000 0.000 0.253 175 T C 1.012 175.587 174.700 -0.209 0.000 1.134 175 T CA 0.002 61.667 62.100 -0.725 0.000 1.051 175 T CB -0.086 68.274 68.868 -0.848 0.000 0.959 175 T HN 0.145 nan 8.240 nan 0.000 0.525 176 S N 1.669 117.314 115.700 -0.091 0.000 2.569 176 S HA 0.134 4.604 4.470 -0.000 0.000 0.274 176 S C 1.512 176.157 174.600 0.075 0.000 1.353 176 S CA 0.060 58.261 58.200 0.001 0.000 1.023 176 S CB 0.459 63.655 63.200 -0.006 0.000 0.876 176 S HN 0.644 nan 8.310 nan 0.000 0.540 177 S N 1.368 117.115 115.700 0.078 0.000 2.535 177 S HA 0.109 4.579 4.470 -0.000 0.000 0.214 177 S C 0.298 174.936 174.600 0.064 0.000 0.980 177 S CA -0.248 58.006 58.200 0.091 0.000 0.907 177 S CB -0.118 63.134 63.200 0.087 0.000 0.790 177 S HN 0.771 nan 8.310 nan 0.000 0.510 178 D N 2.607 123.036 120.400 0.048 0.000 2.368 178 D HA 0.005 4.645 4.640 -0.000 0.000 0.268 178 D C 1.160 177.483 176.300 0.039 0.000 1.298 178 D CA 0.204 54.226 54.000 0.036 0.000 0.938 178 D CB 1.152 41.968 40.800 0.026 0.000 1.101 178 D HN 0.069 nan 8.370 nan 0.000 0.509 179 V N 4.757 124.694 119.914 0.037 0.000 2.828 179 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 179 V C 1.824 177.936 176.094 0.030 0.000 1.101 179 V CA 1.772 64.093 62.300 0.036 0.000 1.123 179 V CB -0.195 31.647 31.823 0.032 0.000 0.704 179 V HN 0.474 nan 8.190 nan 0.000 0.493 180 K N 0.186 120.601 120.400 0.026 0.000 2.426 180 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 180 K C 0.722 177.337 176.600 0.025 0.000 1.028 180 K CA -0.091 56.209 56.287 0.021 0.000 1.047 180 K CB -0.090 32.420 32.500 0.016 0.000 0.821 180 K HN 0.396 nan 8.250 nan 0.000 0.513 181 N N 2.293 121.012 118.700 0.030 0.000 2.452 181 N HA 0.031 4.771 4.740 -0.000 0.000 0.266 181 N C -1.020 174.515 175.510 0.041 0.000 1.209 181 N CA 0.346 53.418 53.050 0.036 0.000 0.929 181 N CB 0.415 38.921 38.487 0.033 0.000 1.063 181 N HN 0.022 nan 8.380 nan 0.000 0.472 182 R N 1.316 121.850 120.500 0.056 0.000 2.740 182 R HA 0.717 5.057 4.340 -0.000 0.000 0.273 182 R C -1.622 174.747 176.300 0.115 0.000 0.998 182 R CA -1.087 55.050 56.100 0.061 0.000 0.900 182 R CB 2.143 32.471 30.300 0.046 0.000 1.223 182 R HN 0.260 nan 8.270 nan 0.000 0.466 183 V N 0.527 120.499 119.914 0.097 0.000 2.777 183 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 183 V C -1.039 175.115 176.094 0.100 0.000 1.112 183 V CA -0.424 61.972 62.300 0.160 0.000 0.917 183 V CB 2.224 34.060 31.823 0.022 0.000 1.018 183 V HN 0.784 nan 8.190 nan 0.000 0.426 184 S N 5.021 120.812 115.700 0.152 0.000 2.481 184 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 184 S C 0.082 174.746 174.600 0.107 0.000 1.247 184 S CA 0.372 58.642 58.200 0.117 0.000 1.053 184 S CB 0.243 63.513 63.200 0.117 0.000 0.925 184 S HN 1.641 nan 8.310 nan 0.000 0.491 185 A N 4.646 127.518 122.820 0.086 0.000 2.423 185 A HA 0.801 5.121 4.320 -0.000 0.000 0.304 185 A C -0.669 176.957 177.584 0.069 0.000 1.104 185 A CA -0.885 51.178 52.037 0.043 0.000 0.757 185 A CB 1.394 20.367 19.000 -0.045 0.000 1.313 185 A HN 0.753 nan 8.150 nan 0.000 0.423 186 K N 1.104 121.495 120.400 -0.015 0.000 2.427 186 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 186 K C -1.773 174.735 176.600 -0.153 0.000 0.931 186 K CA -0.496 55.691 56.287 -0.166 0.000 0.793 186 K CB 2.024 34.412 32.500 -0.186 0.000 1.211 186 K HN 0.431 nan 8.250 nan 0.000 0.426 187 V N 4.617 124.428 119.914 -0.171 0.000 2.383 187 V HA 0.164 4.284 4.120 -0.000 0.000 0.275 187 V C -0.170 175.903 176.094 -0.035 0.000 1.036 187 V CA -0.632 61.626 62.300 -0.070 0.000 0.889 187 V CB 1.175 33.000 31.823 0.002 0.000 0.985 187 V HN 0.784 nan 8.190 nan 0.000 0.459 188 Q N 3.380 123.179 119.800 -0.002 0.000 2.296 188 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 188 Q C 0.461 176.479 176.000 0.029 0.000 1.026 188 Q CA 0.149 55.957 55.803 0.008 0.000 0.912 188 Q CB 1.304 30.063 28.738 0.035 0.000 1.198 188 Q HN 0.966 nan 8.270 nan 0.000 0.407 189 G N 1.297 110.103 108.800 0.010 0.000 2.663 189 G HA2 0.152 4.112 3.960 -0.000 0.000 0.299 189 G HA3 0.152 4.112 3.960 -0.000 0.000 0.299 189 G C -0.179 174.711 174.900 -0.016 0.000 1.372 189 G CA -0.726 44.378 45.100 0.007 0.000 0.781 189 G HN 0.477 nan 8.290 nan 0.000 0.491 190 K N -0.473 119.909 120.400 -0.029 0.000 2.034 190 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 190 K C 0.754 177.335 176.600 -0.031 0.000 1.051 190 K CA 1.569 57.838 56.287 -0.030 0.000 0.931 190 K CB 0.029 32.504 32.500 -0.043 0.000 0.715 190 K HN 0.481 nan 8.250 nan 0.000 0.446 191 E N 0.946 121.116 120.200 -0.051 0.000 2.166 191 E HA 0.160 4.510 4.350 -0.000 0.000 0.275 191 E C -1.253 175.316 176.600 -0.052 0.000 0.941 191 E CA -0.341 56.033 56.400 -0.044 0.000 0.784 191 E CB 1.114 30.780 29.700 -0.056 0.000 1.115 191 E HN 0.139 nan 8.360 nan 0.000 0.399 192 N N 1.960 120.622 118.700 -0.062 0.000 2.422 192 N HA 0.367 5.107 4.740 -0.000 0.000 0.264 192 N C -1.107 174.261 175.510 -0.237 0.000 1.063 192 N CA -0.422 52.533 53.050 -0.160 0.000 0.959 192 N CB 1.375 39.733 38.487 -0.215 0.000 1.087 192 N HN 0.345 nan 8.380 nan 0.000 0.483 193 A N 2.744 125.441 122.820 -0.205 0.000 2.324 193 A HA 0.652 4.972 4.320 -0.000 0.000 0.330 193 A C -0.973 176.393 177.584 -0.363 0.000 1.165 193 A CA -0.532 51.441 52.037 -0.107 0.000 0.813 193 A CB 0.459 19.621 19.000 0.269 0.000 1.197 193 A HN 0.566 nan 8.150 nan 0.000 0.484 194 F N 0.780 120.770 119.950 0.066 0.000 2.470 194 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 194 F C 0.989 176.787 175.800 -0.003 0.000 1.072 194 F CA 0.262 58.276 58.000 0.025 0.000 0.989 194 F CB 2.514 41.529 39.000 0.026 0.000 1.193 194 F HN 0.814 nan 8.300 nan 0.000 0.481 195 G N 1.351 110.239 108.800 0.146 0.000 2.608 195 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 195 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 195 G C -2.147 172.774 174.900 0.034 0.000 1.425 195 G CA -0.749 44.376 45.100 0.041 0.000 0.787 195 G HN 0.330 nan 8.290 nan 0.000 0.484 196 I N 1.109 121.678 120.570 -0.001 0.000 2.378 196 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 196 I C 0.057 176.155 176.117 -0.031 0.000 0.992 196 I CA -0.725 60.577 61.300 0.002 0.000 1.154 196 I CB 1.369 39.374 38.000 0.008 0.000 1.315 196 I HN 0.324 nan 8.210 nan 0.000 0.448 197 I N 6.646 127.199 120.570 -0.028 0.000 2.396 197 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 197 I C 0.490 176.598 176.117 -0.015 0.000 1.056 197 I CA 0.106 61.378 61.300 -0.045 0.000 1.365 197 I CB 0.472 38.436 38.000 -0.059 0.000 1.407 197 I HN 0.605 nan 8.210 nan 0.000 0.509 198 N N 5.901 124.593 118.700 -0.013 0.000 2.839 198 N HA 0.337 5.077 4.740 -0.000 0.000 0.230 198 N C -0.991 174.537 175.510 0.029 0.000 1.388 198 N CA -0.172 52.885 53.050 0.012 0.000 0.747 198 N CB 1.266 39.758 38.487 0.008 0.000 1.411 198 N HN 0.873 nan 8.380 nan 0.000 0.556 199 G N 2.185 111.023 108.800 0.063 0.000 2.462 199 G HA2 0.084 4.044 3.960 -0.000 0.000 0.424 199 G HA3 0.084 4.044 3.960 -0.000 0.000 0.424 199 G C -2.530 172.470 174.900 0.167 0.000 1.573 199 G CA -0.949 44.210 45.100 0.098 0.000 0.913 199 G HN 0.392 nan 8.290 nan 0.000 0.672 200 Y N 2.187 122.512 120.300 0.040 0.000 2.406 200 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 200 Y C -0.921 175.010 175.900 0.053 0.000 0.975 200 Y CA -0.996 57.132 58.100 0.047 0.000 1.056 200 Y CB 2.179 40.659 38.460 0.034 0.000 1.210 200 Y HN 0.547 nan 8.280 nan 0.000 0.448 201 D N 3.637 123.658 120.400 -0.632 0.000 2.329 201 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 201 D C 0.194 176.078 176.300 -0.693 0.000 1.088 201 D CA 0.086 53.808 54.000 -0.465 0.000 0.835 201 D CB 1.941 42.576 40.800 -0.274 0.000 1.078 201 D HN 0.800 nan 8.370 nan 0.000 0.495 202 S N 3.094 118.601 115.700 -0.323 0.000 2.400 202 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 202 S C 1.024 175.556 174.600 -0.113 0.000 1.025 202 S CA 0.929 59.061 58.200 -0.113 0.000 0.993 202 S CB 0.126 63.350 63.200 0.040 0.000 0.808 202 S HN 0.569 nan 8.310 nan 0.000 0.478 203 D N 1.300 121.620 120.400 -0.134 0.000 2.084 203 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 203 D C 2.479 178.708 176.300 -0.118 0.000 0.981 203 D CA 1.889 55.827 54.000 -0.103 0.000 0.841 203 D CB -0.936 39.808 40.800 -0.093 0.000 0.997 203 D HN 0.548 nan 8.370 nan 0.000 0.454 204 T N -1.546 112.912 114.554 -0.160 0.000 3.035 204 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 204 T C 0.772 175.397 174.700 -0.126 0.000 1.109 204 T CA 0.453 62.467 62.100 -0.143 0.000 1.119 204 T CB -0.183 68.579 68.868 -0.177 0.000 0.900 204 T HN 0.127 nan 8.240 nan 0.000 0.503 205 K N 0.861 121.135 120.400 -0.211 0.000 3.117 205 K HA -0.110 4.210 4.320 -0.000 0.000 0.269 205 K C -0.701 175.880 176.600 -0.033 0.000 1.098 205 K CA 0.271 56.475 56.287 -0.137 0.000 0.785 205 K CB -2.110 30.426 32.500 0.060 0.000 1.242 205 K HN 0.524 nan 8.250 nan 0.000 0.491 206 L N 0.689 121.817 121.223 -0.159 0.000 2.354 206 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 206 L C -0.081 176.848 176.870 0.099 0.000 1.005 206 L CA -1.390 53.475 54.840 0.041 0.000 0.819 206 L CB 1.253 43.362 42.059 0.084 0.000 1.311 206 L HN -0.127 nan 8.230 nan 0.000 0.423 207 L N 2.132 123.466 121.223 0.185 0.000 2.312 207 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 207 L C 0.232 177.140 176.870 0.064 0.000 1.070 207 L CA 0.018 54.959 54.840 0.169 0.000 0.805 207 L CB 1.057 43.175 42.059 0.099 0.000 1.174 207 L HN 0.524 nan 8.230 nan 0.000 0.434 208 E N 4.072 124.287 120.200 0.025 0.000 2.152 208 E HA 0.177 4.527 4.350 -0.000 0.000 0.285 208 E C -0.717 175.768 176.600 -0.191 0.000 1.043 208 E CA -0.246 56.066 56.400 -0.145 0.000 0.839 208 E CB 1.040 30.703 29.700 -0.061 0.000 1.069 208 E HN 0.397 nan 8.360 nan 0.000 0.399 209 L N 5.149 126.185 121.223 -0.311 0.000 2.287 209 L HA 0.277 4.617 4.340 -0.000 0.000 0.280 209 L C -0.329 176.383 176.870 -0.262 0.000 1.055 209 L CA -0.282 54.408 54.840 -0.250 0.000 0.863 209 L CB 0.240 42.130 42.059 -0.281 0.000 1.245 209 L HN 0.321 nan 8.230 nan 0.000 0.432 210 K N 2.895 123.193 120.400 -0.169 0.000 2.090 210 K HA 0.352 4.672 4.320 -0.000 0.000 0.249 210 K C 0.084 176.636 176.600 -0.080 0.000 0.995 210 K CA -0.617 55.594 56.287 -0.127 0.000 0.914 210 K CB 0.814 33.269 32.500 -0.074 0.000 1.057 210 K HN 0.323 nan 8.250 nan 0.000 0.462 211 Q N -0.173 119.600 119.800 -0.045 0.000 2.502 211 Q HA -0.157 4.183 4.340 -0.000 0.000 0.273 211 Q C -1.477 174.536 176.000 0.021 0.000 1.127 211 Q CA 0.358 56.163 55.803 0.004 0.000 0.952 211 Q CB -1.583 27.166 28.738 0.019 0.000 1.333 211 Q HN 0.397 nan 8.270 nan 0.000 0.494 212 L N 1.225 122.440 121.223 -0.014 0.000 2.375 212 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 212 L C -1.696 175.267 176.870 0.154 0.000 1.107 212 L CA -1.643 53.217 54.840 0.033 0.000 0.806 212 L CB 0.084 42.045 42.059 -0.163 0.000 1.146 212 L HN -0.022 nan 8.230 nan 0.000 0.447 213 P HA -0.168 nan 4.420 nan 0.000 0.256 213 P C 0.345 177.783 177.300 0.230 0.000 1.173 213 P CA 0.318 63.545 63.100 0.212 0.000 0.768 213 P CB 0.130 31.939 31.700 0.181 0.000 0.758 214 Y N 5.013 125.369 120.300 0.095 0.000 2.228 214 Y HA -0.274 4.276 4.550 -0.000 0.000 0.285 214 Y C 1.168 177.105 175.900 0.063 0.000 1.178 214 Y CA 2.560 60.707 58.100 0.077 0.000 1.202 214 Y CB -0.300 38.190 38.460 0.050 0.000 0.974 214 Y HN 0.354 nan 8.280 nan 0.000 0.527 215 D N -1.506 119.005 120.400 0.185 0.000 2.395 215 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 215 D C 0.413 176.691 176.300 -0.036 0.000 1.110 215 D CA -0.055 53.991 54.000 0.077 0.000 0.835 215 D CB -0.230 40.667 40.800 0.162 0.000 0.965 215 D HN 0.271 nan 8.370 nan 0.000 0.505 216 M N 1.719 121.273 119.600 -0.076 0.000 2.274 216 M HA 0.238 4.717 4.480 -0.000 0.000 0.344 216 M C -0.623 175.415 176.300 -0.437 0.000 1.161 216 M CA -0.652 54.488 55.300 -0.266 0.000 1.126 216 M CB 1.030 33.433 32.600 -0.329 0.000 1.522 216 M HN -0.107 nan 8.290 nan 0.000 0.461 217 K N 3.088 123.180 120.400 -0.512 0.000 2.206 217 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 217 K C -1.932 174.311 176.600 -0.595 0.000 0.967 217 K CA -0.549 55.492 56.287 -0.410 0.000 0.844 217 K CB 1.055 33.435 32.500 -0.200 0.000 1.099 217 K HN 0.436 nan 8.250 nan 0.000 0.441 218 F N 1.449 121.375 119.950 -0.040 0.000 2.492 218 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 218 F C 0.232 176.020 175.800 -0.021 0.000 1.079 218 F CA -0.848 57.133 58.000 -0.033 0.000 0.967 218 F CB 2.193 41.169 39.000 -0.040 0.000 1.169 218 F HN 0.477 nan 8.300 nan 0.000 0.472 219 K N 1.825 122.324 120.400 0.166 0.000 2.259 219 K HA 0.294 4.614 4.320 -0.000 0.000 0.252 219 K C -0.636 176.020 176.600 0.094 0.000 0.936 219 K CA -1.012 55.332 56.287 0.095 0.000 0.810 219 K CB 1.585 34.115 32.500 0.051 0.000 1.143 219 K HN 0.611 nan 8.250 nan 0.000 0.427 220 K N 1.733 122.175 120.400 0.071 0.000 2.491 220 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 220 K C 0.413 177.049 176.600 0.059 0.000 1.026 220 K CA 1.629 57.953 56.287 0.062 0.000 1.070 220 K CB 0.022 32.552 32.500 0.049 0.000 0.887 220 K HN 0.843 nan 8.250 nan 0.000 0.481 221 G N 2.684 111.523 108.800 0.064 0.000 2.238 221 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 221 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 221 G C -0.255 174.693 174.900 0.080 0.000 0.996 221 G CA -0.242 44.899 45.100 0.068 0.000 0.632 221 G HN 0.652 nan 8.290 nan 0.000 0.503 222 Q N 1.248 121.097 119.800 0.082 0.000 2.361 222 Q HA 0.357 4.697 4.340 -0.000 0.000 0.276 222 Q C 0.156 176.213 176.000 0.094 0.000 1.022 222 Q CA 0.459 56.316 55.803 0.090 0.000 0.898 222 Q CB 0.607 29.414 28.738 0.115 0.000 1.246 222 Q HN 0.387 nan 8.270 nan 0.000 0.410 223 K N 1.372 121.844 120.400 0.120 0.000 2.218 223 K HA 0.341 4.661 4.320 -0.000 0.000 0.276 223 K C -0.809 175.832 176.600 0.069 0.000 1.022 223 K CA -0.392 56.005 56.287 0.183 0.000 0.946 223 K CB 1.102 33.779 32.500 0.295 0.000 1.000 223 K HN 0.272 nan 8.250 nan 0.000 0.468 224 V N 3.803 123.690 119.914 -0.044 0.000 2.417 224 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 224 V C -0.047 175.933 176.094 -0.190 0.000 1.024 224 V CA -0.755 61.464 62.300 -0.135 0.000 0.861 224 V CB 1.401 33.107 31.823 -0.194 0.000 0.985 224 V HN 0.641 nan 8.190 nan 0.000 0.436 225 V N 1.637 121.496 119.914 -0.092 0.000 3.155 225 V HA 0.807 4.927 4.120 -0.000 0.000 0.313 225 V C 0.171 176.232 176.094 -0.054 0.000 1.162 225 V CA -0.717 61.545 62.300 -0.064 0.000 1.048 225 V CB 1.979 33.826 31.823 0.039 0.000 1.092 225 V HN 0.851 nan 8.190 nan 0.000 0.447 226 T N -0.299 114.229 114.554 -0.043 0.000 2.919 226 T HA 0.316 4.666 4.350 -0.000 0.000 0.302 226 T C 1.207 175.954 174.700 0.077 0.000 1.031 226 T CA 0.287 62.384 62.100 -0.005 0.000 1.127 226 T CB 1.007 69.859 68.868 -0.027 0.000 0.952 226 T HN 1.478 nan 8.240 nan 0.000 0.540 227 S N 1.777 117.558 115.700 0.137 0.000 2.406 227 S HA 0.322 4.792 4.470 -0.000 0.000 0.224 227 S C 2.067 176.767 174.600 0.166 0.000 1.030 227 S CA 0.587 58.918 58.200 0.219 0.000 0.958 227 S CB -0.934 62.470 63.200 0.339 0.000 0.811 227 S HN 1.987 nan 8.310 nan 0.000 0.489 228 G N 1.157 110.038 108.800 0.135 0.000 2.234 228 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 228 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 228 G C 0.086 175.011 174.900 0.042 0.000 0.997 228 G CA 0.032 45.187 45.100 0.093 0.000 0.623 228 G HN 0.557 nan 8.290 nan 0.000 0.514 229 L N 1.249 122.487 121.223 0.025 0.000 2.704 229 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 229 L C 1.547 178.398 176.870 -0.031 0.000 1.147 229 L CA 1.192 56.009 54.840 -0.038 0.000 0.994 229 L CB -0.356 41.638 42.059 -0.108 0.000 1.332 229 L HN 0.865 nan 8.230 nan 0.000 0.471 230 G N 0.687 109.462 108.800 -0.043 0.000 2.870 230 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 230 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 230 G C 0.797 175.646 174.900 -0.084 0.000 0.973 230 G CA -0.207 44.856 45.100 -0.061 0.000 0.807 230 G HN 0.857 nan 8.290 nan 0.000 0.573 231 G N 0.614 109.374 108.800 -0.067 0.000 2.412 231 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.252 231 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.252 231 G C 1.403 176.227 174.900 -0.126 0.000 1.038 231 G CA 1.879 46.935 45.100 -0.073 0.000 0.628 231 G HN 0.879 nan 8.290 nan 0.000 0.531 232 K N -0.295 119.968 120.400 -0.227 0.000 1.969 232 K HA 0.105 4.425 4.320 -0.000 0.000 0.216 232 K C 0.913 177.233 176.600 -0.468 0.000 1.048 232 K CA 1.412 57.431 56.287 -0.446 0.000 0.948 232 K CB -0.132 31.926 32.500 -0.736 0.000 0.726 232 K HN 0.415 nan 8.250 nan 0.000 0.442 233 F N 1.466 121.390 119.950 -0.043 0.000 2.399 233 F HA 0.281 4.808 4.527 -0.000 0.000 0.328 233 F C -1.843 173.908 175.800 -0.082 0.000 1.084 233 F CA -3.002 54.956 58.000 -0.070 0.000 1.053 233 F CB 0.585 39.542 39.000 -0.072 0.000 1.209 233 F HN 0.006 nan 8.300 nan 0.000 0.502 234 P HA 0.221 nan 4.420 nan 0.000 0.274 234 P C -1.085 176.205 177.300 -0.015 0.000 1.246 234 P CA -0.328 62.735 63.100 -0.062 0.000 0.795 234 P CB 0.877 32.327 31.700 -0.416 0.000 1.006 235 A N 0.149 122.990 122.820 0.036 0.000 2.279 235 A HA 0.609 4.928 4.320 -0.000 0.000 0.303 235 A C 1.170 178.793 177.584 0.064 0.000 1.108 235 A CA 0.160 52.239 52.037 0.070 0.000 0.830 235 A CB -0.272 18.793 19.000 0.109 0.000 1.106 235 A HN 0.817 nan 8.150 nan 0.000 0.493 236 G N -0.357 108.484 108.800 0.069 0.000 2.194 236 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.236 236 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.236 236 G C 0.118 175.062 174.900 0.074 0.000 0.987 236 G CA 0.068 45.222 45.100 0.089 0.000 0.635 236 G HN 0.684 nan 8.290 nan 0.000 0.520 237 I N 1.830 122.403 120.570 0.005 0.000 2.598 237 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 237 I C 0.901 177.037 176.117 0.032 0.000 1.140 237 I CA -1.214 60.081 61.300 -0.007 0.000 1.420 237 I CB -0.449 37.483 38.000 -0.112 0.000 1.387 237 I HN 0.131 nan 8.210 nan 0.000 0.553 238 F N 7.376 127.301 119.950 -0.041 0.000 2.538 238 F HA 0.154 4.681 4.527 -0.000 0.000 0.371 238 F C 0.930 176.696 175.800 -0.057 0.000 1.087 238 F CA 0.287 58.265 58.000 -0.036 0.000 1.250 238 F CB 0.549 39.538 39.000 -0.018 0.000 1.110 238 F HN 0.412 nan 8.300 nan 0.000 0.570 239 I N 3.301 123.331 120.570 -0.901 0.000 3.194 239 I HA 0.365 4.535 4.170 -0.000 0.000 0.271 239 I C 1.186 176.790 176.117 -0.855 0.000 1.150 239 I CA 0.533 61.431 61.300 -0.669 0.000 1.440 239 I CB 0.008 37.764 38.000 -0.407 0.000 1.276 239 I HN 0.738 nan 8.210 nan 0.000 0.457 240 G N -0.191 107.905 108.800 -1.174 0.000 2.348 240 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 240 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 240 G C -1.351 173.372 174.900 -0.296 0.000 1.258 240 G CA -0.334 44.387 45.100 -0.633 0.000 0.868 240 G HN -0.156 nan 8.290 nan 0.000 0.488 241 T N 0.580 115.117 114.554 -0.028 0.000 2.863 241 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 241 T C 0.177 174.890 174.700 0.020 0.000 1.009 241 T CA -0.258 61.878 62.100 0.060 0.000 0.989 241 T CB 1.295 70.243 68.868 0.134 0.000 1.004 241 T HN 0.449 nan 8.240 nan 0.000 0.455 242 I N 3.150 123.733 120.570 0.021 0.000 2.517 242 I HA 0.098 4.267 4.170 -0.000 0.000 0.285 242 I C 1.237 177.380 176.117 0.044 0.000 1.106 242 I CA 0.156 61.460 61.300 0.008 0.000 1.402 242 I CB 1.050 39.053 38.000 0.005 0.000 1.399 242 I HN 0.704 nan 8.210 nan 0.000 0.535 243 E N 6.312 126.547 120.200 0.059 0.000 2.121 243 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 243 E C -0.086 176.563 176.600 0.083 0.000 0.940 243 E CA 1.170 57.613 56.400 0.071 0.000 0.884 243 E CB 0.472 30.220 29.700 0.079 0.000 0.874 243 E HN 0.433 nan 8.360 nan 0.000 0.471 244 K N -0.603 119.879 120.400 0.136 0.000 2.350 244 K HA 0.668 4.988 4.320 -0.000 0.000 0.241 244 K C -1.353 175.361 176.600 0.188 0.000 0.994 244 K CA -1.059 55.324 56.287 0.160 0.000 0.839 244 K CB 2.839 35.443 32.500 0.173 0.000 1.244 244 K HN -0.133 nan 8.250 nan 0.000 0.443 245 V N 1.375 121.383 119.914 0.156 0.000 2.851 245 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 245 V C -1.074 175.088 176.094 0.113 0.000 1.129 245 V CA -0.748 61.611 62.300 0.098 0.000 0.932 245 V CB 1.958 33.828 31.823 0.078 0.000 1.024 245 V HN 0.985 nan 8.190 nan 0.000 0.426 246 E N 1.669 121.925 120.200 0.094 0.000 2.433 246 E HA 0.630 4.979 4.350 -0.000 0.000 0.278 246 E C -1.508 175.113 176.600 0.034 0.000 0.976 246 E CA -0.827 55.627 56.400 0.089 0.000 0.793 246 E CB 2.373 32.175 29.700 0.171 0.000 1.311 246 E HN 0.405 nan 8.360 nan 0.000 0.460 247 T N 2.011 116.580 114.554 0.025 0.000 2.795 247 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 247 T C -0.497 174.248 174.700 0.076 0.000 0.980 247 T CA -0.675 61.436 62.100 0.018 0.000 1.012 247 T CB 0.726 69.585 68.868 -0.015 0.000 0.936 247 T HN 0.522 nan 8.240 nan 0.000 0.457 248 D N 2.699 123.155 120.400 0.094 0.000 2.398 248 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 248 D C 1.038 177.400 176.300 0.103 0.000 1.227 248 D CA -0.578 53.477 54.000 0.091 0.000 0.980 248 D CB 1.109 41.953 40.800 0.074 0.000 1.106 248 D HN 0.408 nan 8.370 nan 0.000 0.493 249 K N -0.296 120.150 120.400 0.077 0.000 2.001 249 K HA -0.255 4.065 4.320 -0.000 0.000 0.223 249 K C 2.063 178.704 176.600 0.069 0.000 1.055 249 K CA 1.531 57.858 56.287 0.066 0.000 0.965 249 K CB -0.485 32.044 32.500 0.047 0.000 0.730 249 K HN 0.214 nan 8.250 nan 0.000 0.449 250 M N -0.375 119.259 119.600 0.057 0.000 2.146 250 M HA -0.173 4.307 4.480 -0.000 0.000 0.251 250 M C 1.488 177.806 176.300 0.030 0.000 1.083 250 M CA 2.264 57.586 55.300 0.037 0.000 1.076 250 M CB -1.230 31.389 32.600 0.031 0.000 1.332 250 M HN 0.731 nan 8.290 nan 0.000 0.400 251 G N -1.293 107.569 108.800 0.102 0.000 2.149 251 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 251 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 251 G C 0.630 175.390 174.900 -0.233 0.000 1.018 251 G CA 0.384 45.553 45.100 0.115 0.000 0.728 251 G HN 0.487 nan 8.290 nan 0.000 0.508 252 L N -0.232 121.004 121.223 0.022 0.000 2.537 252 L HA 0.377 4.717 4.340 -0.000 0.000 0.224 252 L C 1.449 178.443 176.870 0.206 0.000 1.065 252 L CA 1.036 55.866 54.840 -0.017 0.000 0.860 252 L CB 0.187 42.246 42.059 -0.000 0.000 1.086 252 L HN 0.496 nan 8.230 nan 0.000 0.482 253 S N -1.842 114.042 115.700 0.307 0.000 2.705 253 S HA 0.581 5.051 4.470 -0.000 0.000 0.280 253 S C -0.984 173.721 174.600 0.176 0.000 1.174 253 S CA -0.872 57.475 58.200 0.246 0.000 0.823 253 S CB 2.389 65.662 63.200 0.121 0.000 1.162 253 S HN 0.023 nan 8.310 nan 0.000 0.487 254 Q N -0.225 119.619 119.800 0.073 0.000 2.399 254 Q HA 0.700 5.040 4.340 -0.000 0.000 0.276 254 Q C -1.325 174.620 176.000 -0.092 0.000 1.098 254 Q CA -0.769 55.028 55.803 -0.009 0.000 0.827 254 Q CB 2.460 31.203 28.738 0.008 0.000 1.386 254 Q HN 0.762 nan 8.270 nan 0.000 0.443 255 T N 0.790 115.257 114.554 -0.146 0.000 2.841 255 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 255 T C -1.091 173.349 174.700 -0.434 0.000 0.991 255 T CA -0.611 61.304 62.100 -0.308 0.000 0.966 255 T CB 1.407 70.080 68.868 -0.326 0.000 0.962 255 T HN 0.624 nan 8.240 nan 0.000 0.438 256 A N 2.725 125.230 122.820 -0.525 0.000 2.320 256 A HA 0.895 5.215 4.320 -0.000 0.000 0.334 256 A C -1.095 176.102 177.584 -0.645 0.000 1.147 256 A CA -0.674 51.099 52.037 -0.440 0.000 0.820 256 A CB 0.593 19.365 19.000 -0.380 0.000 1.218 256 A HN 0.731 nan 8.150 nan 0.000 0.482 257 F N 0.925 120.828 119.950 -0.078 0.000 2.458 257 F HA 0.577 5.104 4.527 -0.000 0.000 0.336 257 F C 0.111 175.878 175.800 -0.054 0.000 1.114 257 F CA -0.235 57.729 58.000 -0.060 0.000 0.987 257 F CB 1.669 40.638 39.000 -0.051 0.000 1.130 257 F HN 0.297 nan 8.300 nan 0.000 0.458 258 I N 2.928 123.540 120.570 0.070 0.000 2.474 258 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 258 I C -0.323 175.828 176.117 0.056 0.000 1.005 258 I CA -1.047 60.267 61.300 0.024 0.000 1.113 258 I CB 2.062 40.025 38.000 -0.062 0.000 1.289 258 I HN 0.479 nan 8.210 nan 0.000 0.436 259 K N 8.271 128.700 120.400 0.048 0.000 2.273 259 K HA 0.340 4.660 4.320 -0.000 0.000 0.287 259 K C -2.326 174.301 176.600 0.045 0.000 1.089 259 K CA -1.592 54.736 56.287 0.067 0.000 0.909 259 K CB 0.730 33.274 32.500 0.073 0.000 1.123 259 K HN 0.220 nan 8.250 nan 0.000 0.473 260 P HA -0.044 nan 4.420 nan 0.000 0.266 260 P C 0.370 177.704 177.300 0.057 0.000 1.195 260 P CA 0.174 63.275 63.100 0.001 0.000 0.768 260 P CB 1.148 32.857 31.700 0.015 0.000 0.838 261 G N 2.211 111.051 108.800 0.067 0.000 2.396 261 G HA2 0.055 4.015 3.960 -0.000 0.000 0.214 261 G HA3 0.055 4.015 3.960 -0.000 0.000 0.214 261 G C 0.631 175.644 174.900 0.190 0.000 1.166 261 G CA 0.579 45.865 45.100 0.309 0.000 0.793 261 G HN 0.780 nan 8.290 nan 0.000 0.533 262 A N 0.230 123.119 122.820 0.116 0.000 2.351 262 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 262 A C -0.631 176.989 177.584 0.060 0.000 1.087 262 A CA -0.249 51.834 52.037 0.077 0.000 0.798 262 A CB 0.583 19.605 19.000 0.036 0.000 1.033 262 A HN 0.235 nan 8.150 nan 0.000 0.488 263 D N 1.611 122.051 120.400 0.066 0.000 2.359 263 D HA 0.429 5.069 4.640 -0.000 0.000 0.230 263 D C 0.453 176.794 176.300 0.069 0.000 1.118 263 D CA -0.061 53.990 54.000 0.086 0.000 0.844 263 D CB 0.504 41.368 40.800 0.107 0.000 1.059 263 D HN 0.382 nan 8.370 nan 0.000 0.493 264 M N 2.965 122.602 119.600 0.062 0.000 2.428 264 M HA 0.078 4.558 4.480 -0.000 0.000 0.239 264 M C 0.844 177.184 176.300 0.067 0.000 1.121 264 M CA -0.185 55.121 55.300 0.010 0.000 1.019 264 M CB 0.249 32.806 32.600 -0.072 0.000 1.485 264 M HN 0.553 nan 8.290 nan 0.000 0.484 265 Y N 1.004 121.353 120.300 0.081 0.000 2.263 265 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 265 Y C 0.647 176.693 175.900 0.243 0.000 1.130 265 Y CA 1.046 59.276 58.100 0.217 0.000 1.179 265 Y CB 0.490 39.066 38.460 0.192 0.000 0.998 265 Y HN 0.030 nan 8.280 nan 0.000 0.532 266 D N 1.071 121.527 120.400 0.095 0.000 2.438 266 D HA 0.250 4.890 4.640 -0.000 0.000 0.257 266 D C -1.521 174.767 176.300 -0.019 0.000 1.148 266 D CA -0.121 53.883 54.000 0.007 0.000 0.902 266 D CB 0.016 40.892 40.800 0.127 0.000 1.062 266 D HN 0.230 nan 8.370 nan 0.000 0.518 267 L N 3.729 124.890 121.223 -0.102 0.000 2.329 267 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 267 L C 1.111 177.900 176.870 -0.134 0.000 1.014 267 L CA -0.510 54.264 54.840 -0.111 0.000 0.814 267 L CB 1.985 43.948 42.059 -0.160 0.000 1.257 267 L HN 0.377 nan 8.230 nan 0.000 0.424 268 N N -0.275 118.348 118.700 -0.129 0.000 3.400 268 N HA 0.095 4.835 4.740 -0.000 0.000 0.246 268 N C -0.151 175.185 175.510 -0.289 0.000 1.034 268 N CA -0.480 52.428 53.050 -0.237 0.000 1.158 268 N CB 0.787 39.110 38.487 -0.274 0.000 1.349 268 N HN 0.498 nan 8.380 nan 0.000 0.865 269 H N 0.968 120.026 119.070 -0.021 0.000 2.502 269 H HA 0.492 5.048 4.556 -0.000 0.000 0.327 269 H C -0.784 174.533 175.328 -0.018 0.000 1.099 269 H CA -0.028 56.010 56.048 -0.016 0.000 1.323 269 H CB 1.894 31.653 29.762 -0.006 0.000 1.450 269 H HN -0.028 nan 8.280 nan 0.000 0.502 270 V N 2.324 122.299 119.914 0.101 0.000 3.114 270 V HA 0.283 4.403 4.120 -0.000 0.000 0.308 270 V C -0.334 175.787 176.094 0.044 0.000 1.168 270 V CA -0.624 61.703 62.300 0.044 0.000 1.015 270 V CB 2.857 34.679 31.823 -0.002 0.000 1.050 270 V HN 0.824 nan 8.190 nan 0.000 0.433 271 T N 2.159 116.731 114.554 0.030 0.000 2.812 271 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 271 T C -0.783 173.934 174.700 0.028 0.000 0.990 271 T CA -0.323 61.797 62.100 0.033 0.000 0.960 271 T CB 1.541 70.433 68.868 0.039 0.000 0.948 271 T HN 0.355 nan 8.240 nan 0.000 0.438 272 V N 5.024 124.957 119.914 0.032 0.000 2.407 272 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 272 V C 0.001 176.123 176.094 0.047 0.000 1.037 272 V CA -0.754 61.566 62.300 0.033 0.000 0.900 272 V CB 1.066 32.905 31.823 0.028 0.000 0.983 272 V HN 0.730 nan 8.190 nan 0.000 0.459 273 L N 5.974 127.227 121.223 0.049 0.000 2.268 273 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 273 L C 1.246 178.155 176.870 0.065 0.000 1.064 273 L CA -0.284 54.596 54.840 0.067 0.000 0.824 273 L CB 0.576 42.646 42.059 0.019 0.000 1.202 273 L HN 0.664 nan 8.230 nan 0.000 0.433 274 K N 2.098 122.541 120.400 0.072 0.000 2.103 274 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 274 K C 0.867 177.504 176.600 0.061 0.000 1.052 274 K CA 0.937 57.257 56.287 0.055 0.000 0.945 274 K CB 0.189 32.717 32.500 0.047 0.000 0.722 274 K HN 0.405 nan 8.250 nan 0.000 0.443 275 R N 0.886 121.446 120.500 0.099 0.000 2.534 275 R HA 0.127 4.467 4.340 -0.000 0.000 0.301 275 R C -0.652 175.755 176.300 0.179 0.000 0.961 275 R CA -0.243 55.922 56.100 0.109 0.000 0.871 275 R CB 1.518 31.876 30.300 0.096 0.000 1.170 275 R HN -0.043 nan 8.270 nan 0.000 0.446 276 S N 2.353 118.130 115.700 0.129 0.000 2.481 276 S HA 0.250 4.720 4.470 -0.000 0.000 0.243 276 S C 0.289 174.994 174.600 0.174 0.000 1.152 276 S CA -0.411 57.879 58.200 0.149 0.000 1.168 276 S CB 1.136 64.364 63.200 0.045 0.000 0.835 276 S HN 0.605 nan 8.310 nan 0.000 0.474 277 A N 0.489 123.422 122.820 0.188 0.000 3.197 277 A HA 0.688 5.008 4.320 -0.000 0.000 0.263 277 A C 0.663 178.323 177.584 0.127 0.000 1.524 277 A CA 0.362 52.471 52.037 0.120 0.000 1.176 277 A CB -1.076 17.966 19.000 0.070 0.000 1.096 277 A HN 1.094 nan 8.150 nan 0.000 0.655 278 E N 0.000 120.324 120.200 0.206 0.000 2.725 278 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 278 E CA 0.000 nan 56.400 nan 0.000 0.976 278 E CB 0.000 nan 29.700 nan 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440