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 3o00_1_B DATA FIRST_RESID 47 DATA SEQUENCE SLSQAATKIH QAQQTLQSTP PISEENNDER TLARQQLTSS LNALAXXXVS DATA SEQUENCE LSAEQNENLR SAFSAPTSAL FXXXXXXXXX XXXXXXXIWD MVSQNISAIG DATA SEQUENCE DSYLGVYENV VAVYTDFYQA FSDILSKMGG WLLPGKDGNT VKLDVTSLKN DATA SEQUENCE DLNSLVNKYN QINSNTVLFP AQXXXGVKVA TEAEARQWLS ELNLPNSSLK DATA SEQUENCE SYGSGYVVTV DLTPLQKMVQ DIDGLGAPGK DSKLEMDNAK YQAWQSGFKA DATA SEQUENCE QEENMKTTLQ TLTQKYSNAN SLYDNLVKVL SSTISSSL 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.540 174.600 -0.100 0.000 1.055 47 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 47 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 48 L N 2.191 123.363 121.223 -0.084 0.000 2.109 48 L HA 0.066 4.402 4.340 -0.007 0.000 0.207 48 L C 2.246 179.082 176.870 -0.057 0.000 1.086 48 L CA 1.574 56.364 54.840 -0.084 0.000 0.760 48 L CB -0.363 41.672 42.059 -0.040 0.000 0.910 48 L HN 0.317 nan 8.230 nan 0.000 0.437 49 S N -0.835 114.841 115.700 -0.041 0.000 2.368 49 S HA -0.155 4.311 4.470 -0.007 0.000 0.224 49 S C 1.892 176.473 174.600 -0.031 0.000 1.029 49 S CA 0.764 58.946 58.200 -0.030 0.000 0.988 49 S CB -0.167 63.019 63.200 -0.024 0.000 0.838 49 S HN 0.381 nan 8.310 nan 0.000 0.462 50 Q N 1.736 121.512 119.800 -0.040 0.000 1.985 50 Q HA -0.139 4.197 4.340 -0.007 0.000 0.207 50 Q C 2.654 178.631 176.000 -0.039 0.000 0.996 50 Q CA 1.800 57.580 55.803 -0.038 0.000 0.851 50 Q CB -1.146 27.562 28.738 -0.050 0.000 0.921 50 Q HN 0.551 nan 8.270 nan 0.000 0.418 51 A N 1.446 124.223 122.820 -0.072 0.000 1.896 51 A HA -0.260 4.056 4.320 -0.007 0.000 0.220 51 A C 2.398 179.966 177.584 -0.027 0.000 1.206 51 A CA 3.004 54.993 52.037 -0.081 0.000 0.647 51 A CB -1.105 17.795 19.000 -0.166 0.000 0.828 51 A HN 0.464 nan 8.150 nan 0.000 0.455 52 A N -1.464 121.345 122.820 -0.018 0.000 1.908 52 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 52 A C 2.314 179.928 177.584 0.050 0.000 1.181 52 A CA 2.448 54.496 52.037 0.019 0.000 0.627 52 A CB -1.296 17.707 19.000 0.006 0.000 0.818 52 A HN 0.512 nan 8.150 nan 0.000 0.445 53 T N -0.034 114.538 114.554 0.030 0.000 2.777 53 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 53 T C 1.895 176.658 174.700 0.104 0.000 1.040 53 T CA 1.486 63.620 62.100 0.057 0.000 1.141 53 T CB -0.136 68.747 68.868 0.025 0.000 0.868 53 T HN 0.296 nan 8.240 nan 0.000 0.444 54 K N 1.204 121.641 120.400 0.062 0.000 2.148 54 K HA 0.190 4.506 4.320 -0.007 0.000 0.204 54 K C 2.098 178.743 176.600 0.074 0.000 1.050 54 K CA 0.725 57.046 56.287 0.058 0.000 0.942 54 K CB -0.751 31.765 32.500 0.027 0.000 0.724 54 K HN 0.402 nan 8.250 nan 0.000 0.446 55 I N -0.083 120.537 120.570 0.082 0.000 2.252 55 I HA -0.275 3.891 4.170 -0.007 0.000 0.245 55 I C 2.469 178.661 176.117 0.125 0.000 1.102 55 I CA 1.297 62.657 61.300 0.100 0.000 1.385 55 I CB -0.332 37.722 38.000 0.091 0.000 1.064 55 I HN 0.230 nan 8.210 nan 0.000 0.414 56 H N 0.971 120.069 119.070 0.046 0.000 2.352 56 H HA -0.208 4.344 4.556 -0.007 0.000 0.299 56 H C 2.275 177.632 175.328 0.049 0.000 1.097 56 H CA 1.970 58.046 56.048 0.046 0.000 1.311 56 H CB 0.020 29.803 29.762 0.034 0.000 1.377 56 H HN 0.302 nan 8.280 nan 0.000 0.504 57 Q N -0.104 119.713 119.800 0.027 0.000 2.020 57 Q HA -0.133 4.203 4.340 -0.007 0.000 0.202 57 Q C 2.644 178.629 176.000 -0.026 0.000 0.982 57 Q CA 1.418 57.208 55.803 -0.021 0.000 0.838 57 Q CB -0.252 28.518 28.738 0.054 0.000 0.899 57 Q HN 0.640 nan 8.270 nan 0.000 0.423 58 A N 0.824 123.659 122.820 0.025 0.000 1.892 58 A HA -0.327 3.989 4.320 -0.007 0.000 0.218 58 A C 1.994 179.606 177.584 0.046 0.000 1.188 58 A CA 1.913 53.980 52.037 0.050 0.000 0.631 58 A CB -0.783 18.273 19.000 0.094 0.000 0.822 58 A HN 0.447 nan 8.150 nan 0.000 0.447 59 Q N -1.420 118.403 119.800 0.037 0.000 2.096 59 Q HA -0.309 4.027 4.340 -0.007 0.000 0.204 59 Q C 2.290 178.278 176.000 -0.022 0.000 0.982 59 Q CA 2.105 57.928 55.803 0.035 0.000 0.850 59 Q CB -0.137 28.613 28.738 0.020 0.000 0.901 59 Q HN 0.715 nan 8.270 nan 0.000 0.422 60 Q N -0.594 119.139 119.800 -0.111 0.000 2.084 60 Q HA -0.116 4.220 4.340 -0.007 0.000 0.202 60 Q C 1.894 177.873 176.000 -0.036 0.000 0.978 60 Q CA 2.194 57.930 55.803 -0.111 0.000 0.844 60 Q CB -0.251 28.377 28.738 -0.185 0.000 0.898 60 Q HN 0.385 nan 8.270 nan 0.000 0.426 61 T N 0.677 115.218 114.554 -0.021 0.000 2.652 61 T HA -0.151 4.195 4.350 -0.007 0.000 0.267 61 T C 1.618 176.332 174.700 0.022 0.000 1.039 61 T CA 1.452 63.554 62.100 0.004 0.000 1.153 61 T CB -0.323 68.550 68.868 0.009 0.000 0.863 61 T HN 0.238 nan 8.240 nan 0.000 0.428 62 L N 0.700 121.944 121.223 0.034 0.000 2.275 62 L HA -0.066 4.270 4.340 -0.007 0.000 0.215 62 L C 2.769 179.679 176.870 0.067 0.000 1.119 62 L CA 0.901 55.773 54.840 0.052 0.000 0.790 62 L CB -0.450 41.645 42.059 0.060 0.000 0.919 62 L HN 0.209 nan 8.230 nan 0.000 0.443 63 Q N -0.654 119.175 119.800 0.049 0.000 2.398 63 Q HA -0.003 4.333 4.340 -0.007 0.000 0.204 63 Q C 2.065 178.092 176.000 0.046 0.000 0.932 63 Q CA 1.221 57.052 55.803 0.047 0.000 0.916 63 Q CB 0.471 29.228 28.738 0.031 0.000 1.024 63 Q HN 0.580 nan 8.270 nan 0.000 0.504 64 S N -1.942 113.780 115.700 0.037 0.000 2.632 64 S HA 0.161 4.627 4.470 -0.007 0.000 0.237 64 S C 0.591 175.211 174.600 0.032 0.000 1.037 64 S CA -0.453 57.766 58.200 0.032 0.000 1.009 64 S CB 0.530 63.740 63.200 0.017 0.000 0.974 64 S HN -0.055 nan 8.310 nan 0.000 0.544 65 T N 5.900 120.477 114.554 0.037 0.000 2.753 65 T HA 0.497 4.843 4.350 -0.007 0.000 0.297 65 T C -2.854 171.861 174.700 0.025 0.000 0.981 65 T CA -1.341 60.774 62.100 0.025 0.000 0.956 65 T CB 1.394 70.273 68.868 0.018 0.000 0.936 65 T HN 0.237 nan 8.240 nan 0.000 0.463 66 P HA 0.257 nan 4.420 nan 0.000 0.275 66 P C -2.607 174.635 177.300 -0.097 0.000 1.227 66 P CA -1.984 61.094 63.100 -0.036 0.000 0.781 66 P CB 0.336 32.020 31.700 -0.028 0.000 0.906 67 P HA 0.136 nan 4.420 nan 0.000 0.218 67 P C 0.330 177.525 177.300 -0.175 0.000 1.793 67 P CA -0.142 62.812 63.100 -0.244 0.000 0.941 67 P CB -0.855 30.539 31.700 -0.510 0.000 1.919 68 I N -2.237 118.275 120.570 -0.097 0.000 4.082 68 I HA 0.281 4.447 4.170 -0.007 0.000 0.337 68 I C 0.297 176.403 176.117 -0.018 0.000 1.352 68 I CA -0.582 60.688 61.300 -0.050 0.000 1.097 68 I CB -0.229 37.752 38.000 -0.031 0.000 1.048 68 I HN -0.040 nan 8.210 nan 0.000 0.393 69 S N -1.138 114.547 115.700 -0.024 0.000 2.570 69 S HA 0.404 4.870 4.470 -0.007 0.000 0.270 69 S C 0.550 175.140 174.600 -0.017 0.000 1.149 69 S CA -0.411 57.782 58.200 -0.011 0.000 0.837 69 S CB 1.625 64.821 63.200 -0.005 0.000 1.124 69 S HN 0.257 nan 8.310 nan 0.000 0.465 70 E N 0.831 121.023 120.200 -0.013 0.000 2.097 70 E HA -0.251 4.095 4.350 -0.007 0.000 0.196 70 E C 1.221 177.811 176.600 -0.017 0.000 1.000 70 E CA 2.032 58.421 56.400 -0.018 0.000 0.804 70 E CB -0.206 29.483 29.700 -0.019 0.000 0.740 70 E HN 0.751 nan 8.360 nan 0.000 0.454 71 E N 0.464 120.657 120.200 -0.012 0.000 2.051 71 E HA -0.178 4.168 4.350 -0.007 0.000 0.192 71 E C 1.916 178.510 176.600 -0.010 0.000 0.991 71 E CA 1.524 57.918 56.400 -0.009 0.000 0.799 71 E CB -0.140 29.556 29.700 -0.006 0.000 0.748 71 E HN 0.251 nan 8.360 nan 0.000 0.449 72 N N 0.487 119.179 118.700 -0.013 0.000 2.120 72 N HA -0.106 4.630 4.740 -0.007 0.000 0.188 72 N C 1.296 176.796 175.510 -0.017 0.000 1.024 72 N CA 0.968 54.009 53.050 -0.015 0.000 0.852 72 N CB -0.280 38.194 38.487 -0.022 0.000 1.003 72 N HN 0.124 nan 8.380 nan 0.000 0.424 73 N N 0.920 119.605 118.700 -0.024 0.000 2.244 73 N HA -0.088 4.648 4.740 -0.007 0.000 0.183 73 N C 0.804 176.304 175.510 -0.016 0.000 1.016 73 N CA 0.758 53.794 53.050 -0.024 0.000 0.866 73 N CB -0.278 38.190 38.487 -0.033 0.000 0.980 73 N HN 0.273 nan 8.380 nan 0.000 0.430 74 D N 0.775 121.166 120.400 -0.014 0.000 2.117 74 D HA -0.144 4.492 4.640 -0.007 0.000 0.197 74 D C 1.749 178.047 176.300 -0.004 0.000 0.987 74 D CA 0.756 54.750 54.000 -0.010 0.000 0.829 74 D CB -0.118 40.676 40.800 -0.009 0.000 0.961 74 D HN 0.466 nan 8.370 nan 0.000 0.460 75 E N 0.580 120.778 120.200 -0.003 0.000 2.106 75 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 75 E C 2.065 178.667 176.600 0.003 0.000 0.984 75 E CA 0.663 57.063 56.400 0.002 0.000 0.806 75 E CB 0.217 29.918 29.700 0.002 0.000 0.750 75 E HN 0.149 nan 8.360 nan 0.000 0.458 76 R N -0.317 120.183 120.500 -0.000 0.000 2.066 76 R HA -0.070 4.266 4.340 -0.007 0.000 0.232 76 R C 2.502 178.796 176.300 -0.011 0.000 1.131 76 R CA 1.806 57.904 56.100 -0.003 0.000 0.955 76 R CB -0.477 29.824 30.300 0.002 0.000 0.851 76 R HN 0.144 nan 8.270 nan 0.000 0.432 77 T N 1.708 116.257 114.554 -0.008 0.000 2.720 77 T HA -0.118 4.228 4.350 -0.007 0.000 0.268 77 T C 1.826 176.533 174.700 0.012 0.000 1.037 77 T CA 1.151 63.250 62.100 -0.002 0.000 1.144 77 T CB -0.122 68.746 68.868 -0.001 0.000 0.864 77 T HN 0.138 nan 8.240 nan 0.000 0.444 78 L N 0.500 121.730 121.223 0.012 0.000 2.072 78 L HA 0.005 4.341 4.340 -0.007 0.000 0.205 78 L C 3.103 179.990 176.870 0.027 0.000 1.079 78 L CA 0.942 55.793 54.840 0.019 0.000 0.752 78 L CB -0.805 41.262 42.059 0.014 0.000 0.906 78 L HN 0.233 nan 8.230 nan 0.000 0.436 79 A N 0.595 123.430 122.820 0.025 0.000 1.884 79 A HA -0.276 4.041 4.320 -0.007 0.000 0.219 79 A C 2.396 180.018 177.584 0.064 0.000 1.197 79 A CA 1.966 54.026 52.037 0.038 0.000 0.637 79 A CB -0.610 18.408 19.000 0.030 0.000 0.827 79 A HN 0.340 nan 8.150 nan 0.000 0.450 80 R N -0.758 119.775 120.500 0.056 0.000 2.096 80 R HA -0.151 4.185 4.340 -0.007 0.000 0.235 80 R C 2.478 178.844 176.300 0.110 0.000 1.127 80 R CA 1.585 57.749 56.100 0.106 0.000 0.968 80 R CB -0.347 29.986 30.300 0.055 0.000 0.861 80 R HN 0.737 nan 8.270 nan 0.000 0.440 81 Q N 0.312 120.155 119.800 0.072 0.000 2.124 81 Q HA -0.216 4.120 4.340 -0.007 0.000 0.202 81 Q C 2.155 178.189 176.000 0.056 0.000 0.977 81 Q CA 1.227 57.067 55.803 0.062 0.000 0.850 81 Q CB -0.095 28.669 28.738 0.043 0.000 0.901 81 Q HN 0.418 nan 8.270 nan 0.000 0.429 82 Q N 0.965 120.797 119.800 0.053 0.000 2.030 82 Q HA -0.195 4.141 4.340 -0.007 0.000 0.204 82 Q C 2.162 178.193 176.000 0.052 0.000 0.986 82 Q CA 1.226 57.056 55.803 0.045 0.000 0.843 82 Q CB -0.134 28.630 28.738 0.044 0.000 0.904 82 Q HN 0.434 nan 8.270 nan 0.000 0.420 83 L N 0.474 121.746 121.223 0.082 0.000 2.046 83 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 83 L C 2.535 179.451 176.870 0.077 0.000 1.077 83 L CA 2.031 56.928 54.840 0.094 0.000 0.747 83 L CB -0.570 41.586 42.059 0.161 0.000 0.896 83 L HN 0.464 nan 8.230 nan 0.000 0.432 84 T N -3.171 111.438 114.554 0.092 0.000 2.788 84 T HA -0.172 4.175 4.350 -0.007 0.000 0.268 84 T C 2.005 176.728 174.700 0.038 0.000 1.044 84 T CA 1.333 63.477 62.100 0.073 0.000 1.139 84 T CB -0.842 68.081 68.868 0.092 0.000 0.867 84 T HN 0.584 nan 8.240 nan 0.000 0.454 85 S N 1.447 117.165 115.700 0.030 0.000 2.402 85 S HA -0.056 4.411 4.470 -0.007 0.000 0.229 85 S C 2.296 176.886 174.600 -0.016 0.000 1.021 85 S CA 1.041 59.247 58.200 0.010 0.000 0.974 85 S CB -0.871 62.336 63.200 0.013 0.000 0.800 85 S HN 0.490 nan 8.310 nan 0.000 0.484 86 S N 2.258 117.945 115.700 -0.021 0.000 2.368 86 S HA 0.119 4.585 4.470 -0.007 0.000 0.224 86 S C 1.801 176.330 174.600 -0.117 0.000 1.029 86 S CA 1.342 59.505 58.200 -0.062 0.000 0.988 86 S CB -0.578 62.595 63.200 -0.045 0.000 0.838 86 S HN 0.472 nan 8.310 nan 0.000 0.462 87 L N 1.684 122.860 121.223 -0.079 0.000 2.046 87 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 87 L C 2.054 178.883 176.870 -0.069 0.000 1.077 87 L CA 0.896 55.683 54.840 -0.088 0.000 0.747 87 L CB -0.746 41.322 42.059 0.015 0.000 0.896 87 L HN 0.232 nan 8.230 nan 0.000 0.432 88 N N 0.323 119.007 118.700 -0.027 0.000 2.272 88 N HA -0.153 4.583 4.740 -0.007 0.000 0.185 88 N C 1.736 177.218 175.510 -0.047 0.000 1.014 88 N CA 1.459 54.501 53.050 -0.014 0.000 0.870 88 N CB -0.224 38.265 38.487 0.004 0.000 0.975 88 N HN 0.355 nan 8.380 nan 0.000 0.433 89 A N 0.246 123.014 122.820 -0.086 0.000 1.975 89 A HA 0.138 4.455 4.320 -0.007 0.000 0.215 89 A C 2.199 179.681 177.584 -0.169 0.000 1.170 89 A CA 0.265 52.242 52.037 -0.101 0.000 0.656 89 A CB -0.406 18.540 19.000 -0.090 0.000 0.821 89 A HN 0.175 nan 8.150 nan 0.000 0.449 90 L N -0.394 120.651 121.223 -0.297 0.000 2.265 90 L HA -0.038 4.298 4.340 -0.007 0.000 0.215 90 L C 1.749 178.367 176.870 -0.419 0.000 1.117 90 L CA 0.379 54.901 54.840 -0.530 0.000 0.782 90 L CB -0.450 40.943 42.059 -1.111 0.000 0.914 90 L HN 0.459 nan 8.230 nan 0.000 0.441 96 S N 5.218 121.058 115.700 0.233 0.000 2.740 96 S HA 0.991 5.457 4.470 -0.007 0.000 0.300 96 S C -1.040 173.655 174.600 0.158 0.000 1.147 96 S CA -0.939 57.398 58.200 0.228 0.000 0.871 96 S CB 2.505 65.775 63.200 0.116 0.000 1.173 96 S HN 0.555 nan 8.310 nan 0.000 0.510 97 L N 1.297 122.554 121.223 0.057 0.000 2.309 97 L HA 0.650 4.986 4.340 -0.007 0.000 0.261 97 L C 0.418 177.283 176.870 -0.009 0.000 1.021 97 L CA -1.070 53.782 54.840 0.021 0.000 0.823 97 L CB 2.157 44.171 42.059 -0.076 0.000 1.366 97 L HN 0.974 nan 8.230 nan 0.000 0.423 98 S N 0.258 115.955 115.700 -0.005 0.000 2.569 98 S HA 0.169 4.636 4.470 -0.007 0.000 0.274 98 S C 1.109 175.688 174.600 -0.034 0.000 1.353 98 S CA 0.091 58.284 58.200 -0.013 0.000 1.023 98 S CB 1.254 64.451 63.200 -0.005 0.000 0.876 98 S HN 0.744 nan 8.310 nan 0.000 0.540 99 A N 1.258 124.061 122.820 -0.029 0.000 1.972 99 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 99 A C 2.188 179.748 177.584 -0.040 0.000 1.169 99 A CA 1.543 53.558 52.037 -0.036 0.000 0.635 99 A CB -0.969 18.015 19.000 -0.026 0.000 0.810 99 A HN 1.001 nan 8.150 nan 0.000 0.446 100 E N -0.542 119.640 120.200 -0.031 0.000 2.028 100 E HA -0.214 4.132 4.350 -0.007 0.000 0.191 100 E C 2.081 178.659 176.600 -0.035 0.000 0.988 100 E CA 1.189 57.573 56.400 -0.028 0.000 0.799 100 E CB -0.180 29.510 29.700 -0.018 0.000 0.755 100 E HN 0.587 nan 8.360 nan 0.000 0.447 101 Q N 0.534 120.312 119.800 -0.038 0.000 2.096 101 Q HA -0.154 4.182 4.340 -0.007 0.000 0.204 101 Q C 1.952 177.892 176.000 -0.099 0.000 0.982 101 Q CA 1.195 56.967 55.803 -0.052 0.000 0.850 101 Q CB -0.542 28.173 28.738 -0.038 0.000 0.901 101 Q HN 0.251 nan 8.270 nan 0.000 0.422 102 N N 1.049 119.676 118.700 -0.122 0.000 2.094 102 N HA -0.206 4.530 4.740 -0.007 0.000 0.191 102 N C 1.637 177.083 175.510 -0.106 0.000 1.023 102 N CA 1.630 54.587 53.050 -0.155 0.000 0.857 102 N CB -0.227 38.181 38.487 -0.132 0.000 1.013 102 N HN 0.475 nan 8.380 nan 0.000 0.426 103 E N 0.298 120.455 120.200 -0.070 0.000 2.047 103 E HA -0.197 4.149 4.350 -0.007 0.000 0.191 103 E C 1.754 178.331 176.600 -0.038 0.000 0.987 103 E CA 1.256 57.627 56.400 -0.049 0.000 0.799 103 E CB -0.261 29.415 29.700 -0.039 0.000 0.752 103 E HN 0.288 nan 8.360 nan 0.000 0.449 104 N N 0.008 118.688 118.700 -0.034 0.000 2.061 104 N HA -0.180 4.556 4.740 -0.007 0.000 0.193 104 N C 1.887 177.404 175.510 0.012 0.000 1.030 104 N CA 1.719 54.759 53.050 -0.017 0.000 0.856 104 N CB -0.147 38.332 38.487 -0.012 0.000 1.023 104 N HN 0.224 nan 8.380 nan 0.000 0.424 105 L N -0.275 120.952 121.223 0.007 0.000 2.056 105 L HA -0.090 4.246 4.340 -0.007 0.000 0.207 105 L C 2.547 179.487 176.870 0.118 0.000 1.078 105 L CA 1.039 55.933 54.840 0.091 0.000 0.749 105 L CB -0.351 41.644 42.059 -0.106 0.000 0.901 105 L HN 0.203 nan 8.230 nan 0.000 0.433 106 R N -0.790 119.715 120.500 0.009 0.000 2.120 106 R HA -0.146 4.190 4.340 -0.007 0.000 0.234 106 R C 2.650 178.963 176.300 0.022 0.000 1.123 106 R CA 1.465 57.572 56.100 0.012 0.000 0.975 106 R CB -0.201 30.082 30.300 -0.029 0.000 0.866 106 R HN 0.237 nan 8.270 nan 0.000 0.446 107 S N 0.063 115.761 115.700 -0.002 0.000 2.345 107 S HA -0.083 4.383 4.470 -0.007 0.000 0.219 107 S C 2.041 176.602 174.600 -0.066 0.000 1.031 107 S CA 1.105 59.284 58.200 -0.035 0.000 0.984 107 S CB -0.145 63.030 63.200 -0.042 0.000 0.874 107 S HN 0.423 nan 8.310 nan 0.000 0.451 108 A N 0.269 123.044 122.820 -0.076 0.000 1.908 108 A HA 0.015 4.331 4.320 -0.007 0.000 0.218 108 A C 1.592 178.925 177.584 -0.419 0.000 1.181 108 A CA 1.455 53.346 52.037 -0.242 0.000 0.627 108 A CB -0.877 17.972 19.000 -0.253 0.000 0.818 108 A HN 0.629 nan 8.150 nan 0.000 0.445 109 F N 1.187 121.091 119.950 -0.078 0.000 2.692 109 F HA 0.129 4.652 4.527 -0.006 0.000 0.303 109 F C 1.302 177.058 175.800 -0.073 0.000 1.114 109 F CA 0.194 58.151 58.000 -0.072 0.000 1.361 109 F CB -0.106 38.860 39.000 -0.058 0.000 1.063 109 F HN 0.114 nan 8.300 nan 0.000 0.550 110 S N 0.809 116.503 115.700 -0.011 0.000 2.572 110 S HA 0.677 5.143 4.470 -0.007 0.000 0.279 110 S C -0.015 174.521 174.600 -0.106 0.000 1.341 110 S CA -0.404 57.770 58.200 -0.044 0.000 1.043 110 S CB 1.572 64.732 63.200 -0.066 0.000 0.887 110 S HN 0.249 nan 8.310 nan 0.000 0.516 111 A N 1.996 124.753 122.820 -0.105 0.000 2.594 111 A HA 0.812 5.128 4.320 -0.007 0.000 0.295 111 A C -2.809 174.670 177.584 -0.176 0.000 1.071 111 A CA -1.461 50.450 52.037 -0.211 0.000 0.685 111 A CB 0.268 19.142 19.000 -0.210 0.000 1.285 111 A HN 0.735 nan 8.150 nan 0.000 0.405 112 P HA 0.470 nan 4.420 nan 0.000 0.276 112 P C -0.514 176.784 177.300 -0.003 0.000 1.244 112 P CA -0.045 62.978 63.100 -0.128 0.000 0.801 112 P CB 0.538 32.146 31.700 -0.152 0.000 1.006 113 T N 1.284 115.854 114.554 0.026 0.000 2.723 113 T HA 0.487 4.833 4.350 -0.007 0.000 0.297 113 T C 0.094 174.844 174.700 0.084 0.000 0.925 113 T CA -0.096 62.045 62.100 0.067 0.000 1.030 113 T CB -0.295 68.599 68.868 0.042 0.000 0.905 113 T HN 0.672 nan 8.240 nan 0.000 0.502 114 S N 1.598 117.374 115.700 0.127 0.000 2.595 114 S HA 0.621 5.087 4.470 -0.007 0.000 0.270 114 S C 1.053 175.694 174.600 0.068 0.000 1.145 114 S CA -0.382 57.866 58.200 0.080 0.000 0.825 114 S CB 0.721 63.966 63.200 0.076 0.000 1.107 114 S HN 0.523 nan 8.310 nan 0.000 0.461 115 A N 0.741 123.568 122.820 0.010 0.000 2.024 115 A HA 0.103 4.420 4.320 -0.007 0.000 0.220 115 A C 1.889 179.498 177.584 0.042 0.000 1.164 115 A CA 1.477 53.552 52.037 0.062 0.000 0.643 115 A CB -1.090 17.950 19.000 0.066 0.000 0.806 115 A HN 0.834 nan 8.150 nan 0.000 0.451 116 L N -2.332 118.741 121.223 -0.251 0.000 2.217 116 L HA 0.022 4.358 4.340 -0.007 0.000 0.211 116 L C 0.525 177.130 176.870 -0.442 0.000 1.107 116 L CA 0.455 54.978 54.840 -0.528 0.000 0.783 116 L CB -0.400 40.911 42.059 -1.247 0.000 0.919 116 L HN 0.323 nan 8.230 nan 0.000 0.442 135 W N 1.868 123.125 121.300 -0.071 0.000 2.494 135 W HA -0.039 4.618 4.660 -0.005 0.000 0.286 135 W C 1.826 178.291 176.519 -0.090 0.000 1.218 135 W CA 0.850 58.139 57.345 -0.094 0.000 1.313 135 W CB -0.100 29.320 29.460 -0.066 0.000 1.105 135 W HN 0.042 nan 8.180 nan 0.000 0.561 136 D N -0.108 120.385 120.400 0.156 0.000 2.178 136 D HA -0.207 4.429 4.640 -0.007 0.000 0.201 136 D C 2.113 178.435 176.300 0.037 0.000 0.980 136 D CA 1.225 55.275 54.000 0.082 0.000 0.842 136 D CB -0.405 40.434 40.800 0.064 0.000 0.948 136 D HN -0.052 nan 8.370 nan 0.000 0.472 137 M N 0.296 119.896 119.600 0.001 0.000 2.098 137 M HA -0.112 4.364 4.480 -0.007 0.000 0.262 137 M C 1.950 178.214 176.300 -0.060 0.000 1.072 137 M CA 1.055 56.342 55.300 -0.022 0.000 1.133 137 M CB -0.433 32.140 32.600 -0.045 0.000 1.344 137 M HN -0.103 nan 8.290 nan 0.000 0.414 138 V N 0.078 119.889 119.914 -0.171 0.000 2.255 138 V HA -0.280 3.837 4.120 -0.007 0.000 0.247 138 V C 2.646 178.597 176.094 -0.238 0.000 1.051 138 V CA 2.210 64.248 62.300 -0.437 0.000 1.018 138 V CB -1.243 30.198 31.823 -0.638 0.000 0.641 138 V HN 0.626 nan 8.190 nan 0.000 0.445 139 S N -1.179 114.477 115.700 -0.073 0.000 2.365 139 S HA -0.352 4.115 4.470 -0.007 0.000 0.225 139 S C 2.120 176.749 174.600 0.048 0.000 1.039 139 S CA 2.414 60.620 58.200 0.010 0.000 1.033 139 S CB -0.324 62.904 63.200 0.046 0.000 0.887 139 S HN 0.689 nan 8.310 nan 0.000 0.447 140 Q N 0.001 119.829 119.800 0.047 0.000 2.084 140 Q HA -0.133 4.204 4.340 -0.007 0.000 0.202 140 Q C 1.690 177.757 176.000 0.112 0.000 0.978 140 Q CA 1.723 57.572 55.803 0.076 0.000 0.844 140 Q CB -0.166 28.611 28.738 0.064 0.000 0.898 140 Q HN 0.530 nan 8.270 nan 0.000 0.426 141 N N 0.458 119.228 118.700 0.117 0.000 2.250 141 N HA -0.068 4.668 4.740 -0.007 0.000 0.181 141 N C 1.608 177.264 175.510 0.244 0.000 1.017 141 N CA 0.762 53.919 53.050 0.179 0.000 0.866 141 N CB -0.128 38.484 38.487 0.209 0.000 0.985 141 N HN 0.271 nan 8.380 nan 0.000 0.429 142 I N 0.060 120.778 120.570 0.247 0.000 2.439 142 I HA -0.197 3.969 4.170 -0.007 0.000 0.251 142 I C 2.143 178.460 176.117 0.333 0.000 1.139 142 I CA 0.725 62.199 61.300 0.289 0.000 1.438 142 I CB -0.037 38.094 38.000 0.219 0.000 1.085 142 I HN 0.107 nan 8.210 nan 0.000 0.427 143 S N 0.760 116.609 115.700 0.248 0.000 2.368 143 S HA -0.152 4.314 4.470 -0.007 0.000 0.224 143 S C 2.234 176.983 174.600 0.248 0.000 1.029 143 S CA 1.286 59.627 58.200 0.234 0.000 0.988 143 S CB -0.255 63.041 63.200 0.160 0.000 0.838 143 S HN 0.527 nan 8.310 nan 0.000 0.462 144 A N 1.414 124.378 122.820 0.241 0.000 1.877 144 A HA 0.051 4.367 4.320 -0.007 0.000 0.216 144 A C 2.178 179.973 177.584 0.350 0.000 1.186 144 A CA 1.568 53.762 52.037 0.261 0.000 0.620 144 A CB -0.830 18.310 19.000 0.233 0.000 0.822 144 A HN 0.631 nan 8.150 nan 0.000 0.443 145 I N -0.351 120.459 120.570 0.400 0.000 2.252 145 I HA -0.165 4.001 4.170 -0.007 0.000 0.245 145 I C 2.679 179.116 176.117 0.533 0.000 1.102 145 I CA 1.085 62.700 61.300 0.525 0.000 1.385 145 I CB -0.522 37.752 38.000 0.457 0.000 1.064 145 I HN 0.387 nan 8.210 nan 0.000 0.414 146 G N 0.368 109.466 108.800 0.496 0.000 2.421 146 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.216 146 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.216 146 G C 1.285 176.294 174.900 0.183 0.000 1.171 146 G CA 0.927 46.191 45.100 0.274 0.000 0.775 146 G HN 0.267 nan 8.290 nan 0.000 0.543 147 D N 0.490 121.016 120.400 0.209 0.000 2.085 147 D HA -0.008 4.628 4.640 -0.007 0.000 0.199 147 D C 2.846 179.254 176.300 0.179 0.000 0.981 147 D CA 1.191 55.284 54.000 0.156 0.000 0.834 147 D CB -0.341 40.546 40.800 0.145 0.000 0.992 147 D HN 0.231 nan 8.370 nan 0.000 0.457 148 S N -0.806 115.047 115.700 0.255 0.000 2.436 148 S HA -0.056 4.410 4.470 -0.007 0.000 0.228 148 S C 1.446 176.294 174.600 0.412 0.000 1.014 148 S CA 0.376 58.757 58.200 0.301 0.000 0.950 148 S CB 0.319 63.701 63.200 0.303 0.000 0.784 148 S HN 0.279 nan 8.310 nan 0.000 0.504 149 Y N 0.705 121.168 120.300 0.271 0.000 2.624 149 Y HA 0.340 4.886 4.550 -0.006 0.000 0.260 149 Y C 1.766 177.898 175.900 0.388 0.000 1.090 149 Y CA 0.078 58.385 58.100 0.346 0.000 1.347 149 Y CB -0.807 37.825 38.460 0.287 0.000 1.349 149 Y HN 0.105 nan 8.280 nan 0.000 0.502 150 L N 0.753 122.163 121.223 0.311 0.000 2.046 150 L HA 0.048 4.384 4.340 -0.007 0.000 0.208 150 L C 2.208 179.155 176.870 0.128 0.000 1.077 150 L CA 2.514 57.451 54.840 0.161 0.000 0.747 150 L CB -1.304 40.812 42.059 0.094 0.000 0.896 150 L HN 0.396 nan 8.230 nan 0.000 0.432 151 G N -1.257 107.598 108.800 0.092 0.000 2.432 151 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.219 151 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.219 151 G C 1.508 176.389 174.900 -0.031 0.000 1.135 151 G CA 1.013 46.133 45.100 0.034 0.000 0.767 151 G HN 0.347 nan 8.290 nan 0.000 0.550 152 V N -0.406 119.443 119.914 -0.109 0.000 2.323 152 V HA -0.122 3.994 4.120 -0.007 0.000 0.244 152 V C 2.332 178.226 176.094 -0.333 0.000 1.041 152 V CA 1.247 63.330 62.300 -0.363 0.000 1.025 152 V CB -0.662 30.616 31.823 -0.907 0.000 0.656 152 V HN 0.370 nan 8.190 nan 0.000 0.451 153 Y N 1.071 121.277 120.300 -0.157 0.000 2.207 153 Y HA -0.235 4.311 4.550 -0.007 0.000 0.287 153 Y C 2.536 178.457 175.900 0.036 0.000 1.156 153 Y CA 1.805 59.894 58.100 -0.019 0.000 1.182 153 Y CB -0.369 38.112 38.460 0.036 0.000 0.979 153 Y HN 0.389 nan 8.280 nan 0.000 0.521 154 E N -0.571 119.736 120.200 0.179 0.000 2.051 154 E HA -0.254 4.092 4.350 -0.007 0.000 0.192 154 E C 1.976 178.549 176.600 -0.045 0.000 0.991 154 E CA 1.316 57.723 56.400 0.013 0.000 0.799 154 E CB -0.294 29.423 29.700 0.027 0.000 0.748 154 E HN 0.398 nan 8.360 nan 0.000 0.449 155 N N 0.319 118.991 118.700 -0.047 0.000 2.120 155 N HA -0.156 4.580 4.740 -0.007 0.000 0.188 155 N C 1.695 177.186 175.510 -0.033 0.000 1.024 155 N CA 1.073 54.086 53.050 -0.062 0.000 0.852 155 N CB -0.055 38.369 38.487 -0.104 0.000 1.003 155 N HN -0.060 nan 8.380 nan 0.000 0.424 156 V N -0.197 119.695 119.914 -0.037 0.000 2.282 156 V HA -0.233 3.883 4.120 -0.007 0.000 0.249 156 V C 2.270 178.435 176.094 0.119 0.000 1.057 156 V CA 1.632 63.960 62.300 0.046 0.000 1.032 156 V CB -0.585 31.253 31.823 0.026 0.000 0.645 156 V HN 0.218 nan 8.190 nan 0.000 0.447 157 V N 0.043 119.994 119.914 0.062 0.000 2.358 157 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 157 V C 2.657 178.776 176.094 0.043 0.000 1.047 157 V CA 1.872 64.189 62.300 0.029 0.000 1.035 157 V CB -1.085 30.647 31.823 -0.151 0.000 0.658 157 V HN 0.564 nan 8.190 nan 0.000 0.452 158 A N -0.208 122.613 122.820 0.002 0.000 1.902 158 A HA -0.153 4.163 4.320 -0.007 0.000 0.217 158 A C 2.387 180.016 177.584 0.075 0.000 1.181 158 A CA 2.115 54.163 52.037 0.019 0.000 0.623 158 A CB -0.642 18.351 19.000 -0.011 0.000 0.818 158 A HN 0.334 nan 8.150 nan 0.000 0.443 159 V N -1.980 117.984 119.914 0.084 0.000 2.358 159 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 159 V C 2.329 178.499 176.094 0.126 0.000 1.047 159 V CA 1.839 64.199 62.300 0.101 0.000 1.035 159 V CB -0.907 30.948 31.823 0.054 0.000 0.658 159 V HN 0.644 nan 8.190 nan 0.000 0.452 160 Y N 0.956 121.310 120.300 0.089 0.000 2.314 160 Y HA -0.187 4.359 4.550 -0.006 0.000 0.293 160 Y C 2.725 178.743 175.900 0.197 0.000 1.129 160 Y CA 1.886 60.068 58.100 0.137 0.000 1.201 160 Y CB -0.435 38.075 38.460 0.084 0.000 0.999 160 Y HN 0.209 nan 8.280 nan 0.000 0.541 161 T N -0.234 114.491 114.554 0.285 0.000 2.684 161 T HA -0.189 4.157 4.350 -0.007 0.000 0.267 161 T C 1.318 176.137 174.700 0.198 0.000 1.036 161 T CA 1.809 64.037 62.100 0.213 0.000 1.148 161 T CB -0.310 68.630 68.868 0.120 0.000 0.863 161 T HN 0.297 nan 8.240 nan 0.000 0.436 162 D N 0.345 120.849 120.400 0.173 0.000 2.144 162 D HA -0.016 4.620 4.640 -0.007 0.000 0.200 162 D C 1.688 178.096 176.300 0.180 0.000 0.978 162 D CA 0.501 54.602 54.000 0.167 0.000 0.833 162 D CB -0.466 40.439 40.800 0.174 0.000 0.961 162 D HN 0.339 nan 8.370 nan 0.000 0.470 163 F N 0.606 120.531 119.950 -0.041 0.000 2.095 163 F HA -0.280 4.243 4.527 -0.007 0.000 0.298 163 F C 2.232 177.970 175.800 -0.103 0.000 1.104 163 F CA 1.266 59.047 58.000 -0.366 0.000 1.232 163 F CB -0.597 37.897 39.000 -0.842 0.000 0.987 163 F HN -0.067 nan 8.300 nan 0.000 0.475 164 Y N 0.829 121.045 120.300 -0.140 0.000 2.293 164 Y HA -0.183 4.363 4.550 -0.006 0.000 0.291 164 Y C 2.637 178.512 175.900 -0.041 0.000 1.137 164 Y CA 1.886 59.912 58.100 -0.123 0.000 1.202 164 Y CB -0.729 37.791 38.460 0.100 0.000 0.990 164 Y HN 0.268 nan 8.280 nan 0.000 0.537 165 Q N 0.412 120.220 119.800 0.014 0.000 2.096 165 Q HA -0.175 4.161 4.340 -0.007 0.000 0.204 165 Q C 2.297 178.234 176.000 -0.105 0.000 0.982 165 Q CA 2.122 57.907 55.803 -0.031 0.000 0.850 165 Q CB -0.655 28.103 28.738 0.034 0.000 0.901 165 Q HN 0.473 nan 8.270 nan 0.000 0.422 166 A N -0.524 122.243 122.820 -0.088 0.000 1.933 166 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 166 A C 1.970 179.475 177.584 -0.131 0.000 1.175 166 A CA 1.370 53.373 52.037 -0.056 0.000 0.628 166 A CB -0.937 18.098 19.000 0.059 0.000 0.814 166 A HN 0.570 nan 8.150 nan 0.000 0.444 167 F N 1.318 120.990 119.950 -0.464 0.000 2.146 167 F HA -0.097 4.426 4.527 -0.006 0.000 0.298 167 F C 2.462 178.037 175.800 -0.375 0.000 1.096 167 F CA 1.687 59.395 58.000 -0.487 0.000 1.275 167 F CB -0.537 37.986 39.000 -0.796 0.000 1.008 167 F HN 0.181 nan 8.300 nan 0.000 0.480 168 S N 0.356 115.691 115.700 -0.609 0.000 2.383 168 S HA -0.203 4.263 4.470 -0.007 0.000 0.229 168 S C 1.549 175.941 174.600 -0.348 0.000 1.030 168 S CA 1.432 59.325 58.200 -0.512 0.000 1.002 168 S CB -0.508 62.518 63.200 -0.290 0.000 0.829 168 S HN 0.455 nan 8.310 nan 0.000 0.467 169 D N 1.384 121.636 120.400 -0.247 0.000 2.178 169 D HA -0.036 4.600 4.640 -0.007 0.000 0.201 169 D C 1.755 177.944 176.300 -0.186 0.000 0.980 169 D CA 0.793 54.690 54.000 -0.172 0.000 0.842 169 D CB -0.302 40.440 40.800 -0.098 0.000 0.948 169 D HN 0.394 nan 8.370 nan 0.000 0.472 170 I N 0.448 120.897 120.570 -0.202 0.000 2.202 170 I HA -0.202 3.964 4.170 -0.007 0.000 0.242 170 I C 2.400 178.401 176.117 -0.194 0.000 1.091 170 I CA 0.560 61.794 61.300 -0.110 0.000 1.368 170 I CB -0.176 37.835 38.000 0.019 0.000 1.058 170 I HN -0.042 nan 8.210 nan 0.000 0.410 171 L N 0.651 121.652 121.223 -0.370 0.000 2.079 171 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 171 L C 2.747 179.485 176.870 -0.221 0.000 1.081 171 L CA 1.776 56.445 54.840 -0.285 0.000 0.752 171 L CB -0.770 41.059 42.059 -0.384 0.000 0.896 171 L HN 0.410 nan 8.230 nan 0.000 0.433 172 S N -0.630 114.925 115.700 -0.241 0.000 2.474 172 S HA -0.144 4.322 4.470 -0.007 0.000 0.235 172 S C 1.722 176.144 174.600 -0.297 0.000 0.997 172 S CA 0.691 58.761 58.200 -0.217 0.000 0.949 172 S CB -0.182 62.909 63.200 -0.181 0.000 0.766 172 S HN 0.428 nan 8.310 nan 0.000 0.517 173 K N 0.096 120.228 120.400 -0.447 0.000 2.393 173 K HA 0.321 4.637 4.320 -0.007 0.000 0.193 173 K C 1.757 177.837 176.600 -0.867 0.000 1.026 173 K CA 0.204 56.000 56.287 -0.819 0.000 1.064 173 K CB -0.127 31.570 32.500 -1.339 0.000 0.833 173 K HN 0.419 nan 8.250 nan 0.000 0.521 174 M N -0.050 119.321 119.600 -0.383 0.000 2.200 174 M HA -0.070 4.406 4.480 -0.007 0.000 0.265 174 M C 2.228 178.508 176.300 -0.033 0.000 1.066 174 M CA 1.538 56.802 55.300 -0.060 0.000 1.127 174 M CB -0.425 32.196 32.600 0.036 0.000 1.379 174 M HN 0.323 nan 8.290 nan 0.000 0.420 175 G N 0.255 108.996 108.800 -0.098 0.000 2.491 175 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.218 175 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.218 175 G C 1.480 176.334 174.900 -0.076 0.000 1.180 175 G CA 1.134 46.196 45.100 -0.064 0.000 0.774 175 G HN 0.569 nan 8.290 nan 0.000 0.562 176 G N -0.957 107.737 108.800 -0.176 0.000 2.498 176 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.219 176 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.219 176 G C 1.222 176.102 174.900 -0.033 0.000 1.119 176 G CA 0.466 45.469 45.100 -0.162 0.000 0.766 176 G HN 0.429 nan 8.290 nan 0.000 0.552 177 W N -0.429 120.847 121.300 -0.040 0.000 3.353 177 W HA 0.514 5.170 4.660 -0.007 0.000 0.304 177 W C -0.088 176.392 176.519 -0.065 0.000 1.273 177 W CA -0.995 56.320 57.345 -0.049 0.000 1.773 177 W CB -0.259 29.174 29.460 -0.045 0.000 1.095 177 W HN -0.000 nan 8.180 nan 0.000 0.676 178 L N 1.218 122.514 121.223 0.122 0.000 2.305 178 L HA 0.539 4.875 4.340 -0.007 0.000 0.284 178 L C -0.695 176.155 176.870 -0.033 0.000 1.013 178 L CA -0.556 54.287 54.840 0.005 0.000 0.819 178 L CB 0.668 42.708 42.059 -0.032 0.000 1.227 178 L HN -0.253 nan 8.230 nan 0.000 0.417 179 L N 5.842 127.031 121.223 -0.056 0.000 2.322 179 L HA 0.673 5.009 4.340 -0.007 0.000 0.269 179 L C -2.088 174.737 176.870 -0.077 0.000 1.012 179 L CA -2.106 52.704 54.840 -0.050 0.000 0.815 179 L CB 1.762 43.803 42.059 -0.030 0.000 1.295 179 L HN 0.459 nan 8.230 nan 0.000 0.438 180 P HA 0.089 nan 4.420 nan 0.000 0.269 180 P C -0.193 177.074 177.300 -0.054 0.000 1.209 180 P CA -0.062 63.003 63.100 -0.059 0.000 0.776 180 P CB 0.664 32.340 31.700 -0.040 0.000 0.876 181 G N 1.829 110.596 108.800 -0.055 0.000 2.606 181 G HA2 0.224 4.180 3.960 -0.007 0.000 0.262 181 G HA3 0.224 4.180 3.960 -0.007 0.000 0.262 181 G C 0.697 175.579 174.900 -0.030 0.000 1.394 181 G CA -0.554 44.520 45.100 -0.043 0.000 1.044 181 G HN 0.491 nan 8.290 nan 0.000 0.553 182 K N -0.921 119.465 120.400 -0.024 0.000 2.211 182 K HA 0.049 4.365 4.320 -0.007 0.000 0.203 182 K C 0.156 176.748 176.600 -0.014 0.000 1.050 182 K CA 1.626 57.903 56.287 -0.017 0.000 0.945 182 K CB -0.153 32.339 32.500 -0.013 0.000 0.732 182 K HN 0.522 nan 8.250 nan 0.000 0.451 183 D N -2.276 118.116 120.400 -0.014 0.000 2.825 183 D HA 0.147 4.783 4.640 -0.007 0.000 0.327 183 D C 0.604 176.897 176.300 -0.011 0.000 1.277 183 D CA -0.463 53.531 54.000 -0.010 0.000 0.950 183 D CB 0.184 40.981 40.800 -0.005 0.000 1.438 183 D HN -0.099 nan 8.370 nan 0.000 0.526 184 G N -1.105 107.691 108.800 -0.006 0.000 2.776 184 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.209 184 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.209 184 G C 0.867 175.768 174.900 0.001 0.000 1.145 184 G CA 0.461 45.558 45.100 -0.005 0.000 0.791 184 G HN 0.509 nan 8.290 nan 0.000 0.530 185 N N -0.241 118.461 118.700 0.003 0.000 2.230 185 N HA 0.113 4.849 4.740 -0.007 0.000 0.202 185 N C -0.293 175.224 175.510 0.012 0.000 1.119 185 N CA 0.061 53.119 53.050 0.014 0.000 0.851 185 N CB 0.542 39.039 38.487 0.017 0.000 0.990 185 N HN -0.008 nan 8.380 nan 0.000 0.497 186 T N -0.314 114.236 114.554 -0.007 0.000 2.909 186 T HA 0.548 4.894 4.350 -0.007 0.000 0.299 186 T C -0.830 173.839 174.700 -0.051 0.000 1.073 186 T CA -0.675 61.416 62.100 -0.016 0.000 0.999 186 T CB 1.934 70.793 68.868 -0.015 0.000 1.098 186 T HN -0.011 nan 8.240 nan 0.000 0.477 187 V N -0.255 119.613 119.914 -0.077 0.000 3.141 187 V HA 0.864 4.980 4.120 -0.007 0.000 0.312 187 V C -1.085 174.943 176.094 -0.110 0.000 1.157 187 V CA -1.272 60.943 62.300 -0.141 0.000 1.041 187 V CB 2.174 33.810 31.823 -0.312 0.000 1.071 187 V HN 0.863 nan 8.190 nan 0.000 0.441 188 K N 1.843 122.174 120.400 -0.114 0.000 2.413 188 K HA 0.702 5.019 4.320 -0.007 0.000 0.257 188 K C -1.681 174.858 176.600 -0.102 0.000 0.946 188 K CA -0.724 55.508 56.287 -0.091 0.000 0.823 188 K CB 1.787 34.249 32.500 -0.064 0.000 1.109 188 K HN 0.836 nan 8.250 nan 0.000 0.427 189 L N 3.703 124.857 121.223 -0.116 0.000 2.295 189 L HA 0.354 4.690 4.340 -0.007 0.000 0.285 189 L C -0.596 176.186 176.870 -0.146 0.000 1.035 189 L CA -0.095 54.669 54.840 -0.127 0.000 0.806 189 L CB 1.482 43.423 42.059 -0.198 0.000 1.214 189 L HN 0.666 nan 8.230 nan 0.000 0.426 190 D N 3.657 123.983 120.400 -0.122 0.000 2.551 190 D HA 0.035 4.671 4.640 -0.007 0.000 0.223 190 D C 1.334 177.417 176.300 -0.361 0.000 1.144 190 D CA 0.198 54.065 54.000 -0.221 0.000 1.025 190 D CB 0.432 41.089 40.800 -0.238 0.000 1.085 190 D HN 0.479 nan 8.370 nan 0.000 0.506 191 V N 1.335 121.073 119.914 -0.294 0.000 2.407 191 V HA -0.204 3.913 4.120 -0.007 0.000 0.248 191 V C 1.984 177.904 176.094 -0.288 0.000 1.055 191 V CA 1.734 63.855 62.300 -0.299 0.000 1.049 191 V CB -1.182 30.489 31.823 -0.253 0.000 0.662 191 V HN 0.309 nan 8.190 nan 0.000 0.455 192 T N 0.831 115.226 114.554 -0.265 0.000 2.701 192 T HA -0.138 4.208 4.350 -0.007 0.000 0.263 192 T C 2.162 176.673 174.700 -0.315 0.000 1.040 192 T CA 2.071 64.036 62.100 -0.225 0.000 1.147 192 T CB -0.468 68.304 68.868 -0.160 0.000 0.865 192 T HN 0.611 nan 8.240 nan 0.000 0.426 193 S N 1.411 116.818 115.700 -0.489 0.000 2.368 193 S HA -0.043 4.423 4.470 -0.007 0.000 0.225 193 S C 1.966 175.994 174.600 -0.954 0.000 1.030 193 S CA 0.780 58.574 58.200 -0.677 0.000 0.999 193 S CB -0.486 62.156 63.200 -0.929 0.000 0.844 193 S HN 0.294 nan 8.310 nan 0.000 0.459 194 L N 2.133 122.672 121.223 -1.139 0.000 2.027 194 L HA 0.019 4.356 4.340 -0.007 0.000 0.206 194 L C 2.154 178.888 176.870 -0.226 0.000 1.074 194 L CA 1.883 56.267 54.840 -0.760 0.000 0.745 194 L CB -0.569 41.248 42.059 -0.404 0.000 0.898 194 L HN 0.127 nan 8.230 nan 0.000 0.433 195 K N -0.701 119.592 120.400 -0.177 0.000 2.057 195 K HA -0.202 4.114 4.320 -0.007 0.000 0.207 195 K C 1.886 178.470 176.600 -0.027 0.000 1.049 195 K CA 1.635 57.897 56.287 -0.041 0.000 0.931 195 K CB -0.110 32.359 32.500 -0.052 0.000 0.714 195 K HN 0.405 nan 8.250 nan 0.000 0.440 196 N N 1.430 120.079 118.700 -0.085 0.000 2.120 196 N HA -0.152 4.584 4.740 -0.007 0.000 0.188 196 N C 1.354 176.877 175.510 0.022 0.000 1.024 196 N CA 1.371 54.402 53.050 -0.032 0.000 0.852 196 N CB -0.509 37.947 38.487 -0.052 0.000 1.003 196 N HN 0.253 nan 8.380 nan 0.000 0.424 197 D N 0.529 120.945 120.400 0.027 0.000 2.117 197 D HA -0.026 4.610 4.640 -0.007 0.000 0.197 197 D C 2.100 178.493 176.300 0.156 0.000 0.987 197 D CA 0.536 54.614 54.000 0.131 0.000 0.829 197 D CB -0.113 40.843 40.800 0.260 0.000 0.961 197 D HN 0.176 nan 8.370 nan 0.000 0.460 198 L N 0.259 121.577 121.223 0.158 0.000 2.027 198 L HA -0.125 4.211 4.340 -0.007 0.000 0.206 198 L C 2.089 179.052 176.870 0.156 0.000 1.074 198 L CA 0.791 55.750 54.840 0.198 0.000 0.745 198 L CB -0.410 41.789 42.059 0.233 0.000 0.898 198 L HN 0.005 nan 8.230 nan 0.000 0.433 199 N N -0.425 118.343 118.700 0.113 0.000 2.223 199 N HA -0.126 4.610 4.740 -0.007 0.000 0.185 199 N C 2.022 177.592 175.510 0.101 0.000 1.016 199 N CA 1.224 54.332 53.050 0.096 0.000 0.863 199 N CB -0.098 38.428 38.487 0.065 0.000 0.983 199 N HN 0.168 nan 8.380 nan 0.000 0.429 200 S N 0.785 116.546 115.700 0.102 0.000 2.383 200 S HA -0.047 4.420 4.470 -0.007 0.000 0.227 200 S C 1.835 176.519 174.600 0.140 0.000 1.026 200 S CA 0.334 58.595 58.200 0.101 0.000 0.981 200 S CB -0.156 63.098 63.200 0.090 0.000 0.818 200 S HN 0.198 nan 8.310 nan 0.000 0.472 201 L N 2.029 123.361 121.223 0.181 0.000 2.056 201 L HA -0.015 4.321 4.340 -0.007 0.000 0.207 201 L C 2.172 179.234 176.870 0.319 0.000 1.078 201 L CA 1.504 56.504 54.840 0.266 0.000 0.749 201 L CB -0.844 41.361 42.059 0.243 0.000 0.901 201 L HN 0.112 nan 8.230 nan 0.000 0.433 202 V N 0.382 120.437 119.914 0.235 0.000 2.252 202 V HA -0.371 3.745 4.120 -0.007 0.000 0.249 202 V C 2.444 178.636 176.094 0.164 0.000 1.056 202 V CA 2.125 64.544 62.300 0.199 0.000 1.022 202 V CB -1.115 30.790 31.823 0.137 0.000 0.641 202 V HN 0.666 nan 8.190 nan 0.000 0.445 203 N N 0.486 119.260 118.700 0.124 0.000 2.036 203 N HA -0.264 4.472 4.740 -0.007 0.000 0.195 203 N C 1.863 177.409 175.510 0.061 0.000 1.037 203 N CA 2.207 55.305 53.050 0.079 0.000 0.855 203 N CB -0.345 38.180 38.487 0.064 0.000 1.033 203 N HN 0.460 nan 8.380 nan 0.000 0.423 204 K N -1.149 119.297 120.400 0.078 0.000 2.059 204 K HA -0.217 4.099 4.320 -0.007 0.000 0.212 204 K C 1.223 177.725 176.600 -0.163 0.000 1.050 204 K CA 1.742 58.015 56.287 -0.024 0.000 0.927 204 K CB -0.299 32.224 32.500 0.038 0.000 0.714 204 K HN 0.387 nan 8.250 nan 0.000 0.447 205 Y N 0.134 120.462 120.300 0.046 0.000 2.490 205 Y HA 0.092 4.638 4.550 -0.007 0.000 0.281 205 Y C 1.378 177.248 175.900 -0.050 0.000 1.174 205 Y CA 0.033 58.123 58.100 -0.017 0.000 1.295 205 Y CB 0.366 38.794 38.460 -0.052 0.000 1.062 205 Y HN 0.155 nan 8.280 nan 0.000 0.522 206 N N -0.161 118.575 118.700 0.059 0.000 2.412 206 N HA -0.023 4.713 4.740 -0.007 0.000 0.184 206 N C 0.179 175.684 175.510 -0.007 0.000 1.101 206 N CA 0.392 53.458 53.050 0.026 0.000 0.881 206 N CB 0.138 38.649 38.487 0.040 0.000 0.969 206 N HN 0.307 nan 8.380 nan 0.000 0.459 207 Q N 0.456 120.225 119.800 -0.052 0.000 2.368 207 Q HA 0.237 4.574 4.340 -0.007 0.000 0.237 207 Q C 0.178 176.122 176.000 -0.093 0.000 0.987 207 Q CA 0.022 55.785 55.803 -0.066 0.000 0.896 207 Q CB 1.467 30.148 28.738 -0.096 0.000 1.241 207 Q HN 0.048 nan 8.270 nan 0.000 0.485 208 I N 2.688 123.205 120.570 -0.089 0.000 2.354 208 I HA 0.309 4.475 4.170 -0.007 0.000 0.286 208 I C -0.211 175.773 176.117 -0.221 0.000 1.007 208 I CA -0.565 60.634 61.300 -0.168 0.000 1.167 208 I CB 0.181 38.063 38.000 -0.198 0.000 1.320 208 I HN 0.696 nan 8.210 nan 0.000 0.458 209 N N 2.251 120.821 118.700 -0.217 0.000 3.339 209 N HA 0.114 4.850 4.740 -0.007 0.000 0.275 209 N C 0.280 175.687 175.510 -0.172 0.000 1.514 209 N CA -0.384 52.550 53.050 -0.193 0.000 0.879 209 N CB 0.467 38.865 38.487 -0.147 0.000 1.557 209 N HN 0.160 nan 8.380 nan 0.000 0.524 210 S N -1.367 114.249 115.700 -0.140 0.000 2.515 210 S HA -0.032 4.434 4.470 -0.007 0.000 0.231 210 S C 0.534 175.081 174.600 -0.089 0.000 0.987 210 S CA 0.564 58.694 58.200 -0.116 0.000 0.936 210 S CB -0.644 62.500 63.200 -0.095 0.000 0.766 210 S HN 0.543 nan 8.310 nan 0.000 0.528 211 N N 1.572 120.214 118.700 -0.097 0.000 2.422 211 N HA 0.041 4.777 4.740 -0.007 0.000 0.181 211 N C 1.472 176.948 175.510 -0.057 0.000 1.080 211 N CA 1.441 54.449 53.050 -0.070 0.000 0.893 211 N CB 0.161 38.589 38.487 -0.099 0.000 0.973 211 N HN 0.834 nan 8.380 nan 0.000 0.456 212 T N -3.794 110.695 114.554 -0.108 0.000 2.958 212 T HA 0.238 4.584 4.350 -0.007 0.000 0.256 212 T C 0.442 175.111 174.700 -0.050 0.000 0.983 212 T CA -0.145 61.908 62.100 -0.078 0.000 0.924 212 T CB 0.092 68.840 68.868 -0.200 0.000 1.136 212 T HN -0.254 nan 8.240 nan 0.000 0.506 213 V N 3.269 123.130 119.914 -0.088 0.000 2.383 213 V HA 0.405 4.521 4.120 -0.007 0.000 0.275 213 V C 1.234 177.278 176.094 -0.082 0.000 1.036 213 V CA -0.547 61.694 62.300 -0.097 0.000 0.889 213 V CB 1.191 32.920 31.823 -0.157 0.000 0.985 213 V HN 0.405 nan 8.190 nan 0.000 0.459 214 L N 4.464 125.658 121.223 -0.048 0.000 2.095 214 L HA 0.191 4.527 4.340 -0.007 0.000 0.204 214 L C 0.453 177.276 176.870 -0.078 0.000 1.080 214 L CA 1.449 56.266 54.840 -0.038 0.000 0.759 214 L CB -0.003 42.070 42.059 0.023 0.000 0.914 214 L HN 0.566 nan 8.230 nan 0.000 0.439 215 F N 0.090 119.901 119.950 -0.232 0.000 2.596 215 F HA 0.530 5.053 4.527 -0.006 0.000 0.311 215 F C -2.793 172.895 175.800 -0.188 0.000 1.116 215 F CA -2.672 55.128 58.000 -0.333 0.000 0.957 215 F CB 1.586 40.291 39.000 -0.492 0.000 1.250 215 F HN -0.320 nan 8.300 nan 0.000 0.444 216 P HA 0.310 nan 4.420 nan 0.000 0.273 216 P C -1.106 175.894 177.300 -0.501 0.000 1.250 216 P CA -0.323 62.032 63.100 -1.242 0.000 0.793 216 P CB 0.507 31.625 31.700 -0.971 0.000 1.011 217 A N 1.314 123.930 122.820 -0.340 0.000 2.498 217 A HA 0.173 4.489 4.320 -0.007 0.000 0.239 217 A C 0.342 177.810 177.584 -0.194 0.000 1.068 217 A CA 0.170 52.081 52.037 -0.210 0.000 0.766 217 A CB -0.373 18.541 19.000 -0.144 0.000 1.003 217 A HN 0.417 nan 8.150 nan 0.000 0.497 223 V N 1.082 120.959 119.914 -0.062 0.000 2.398 223 V HA 0.489 4.605 4.120 -0.007 0.000 0.286 223 V C -0.305 175.711 176.094 -0.129 0.000 1.026 223 V CA -0.629 61.557 62.300 -0.191 0.000 0.868 223 V CB 1.355 32.851 31.823 -0.544 0.000 0.982 223 V HN 0.583 nan 8.190 nan 0.000 0.443 224 K N 3.819 124.122 120.400 -0.162 0.000 2.258 224 K HA 0.549 4.865 4.320 -0.007 0.000 0.284 224 K C -0.316 176.173 176.600 -0.185 0.000 1.051 224 K CA -0.189 56.010 56.287 -0.147 0.000 0.923 224 K CB 1.399 33.801 32.500 -0.163 0.000 1.046 224 K HN 0.625 nan 8.250 nan 0.000 0.474 225 V N -0.655 119.188 119.914 -0.118 0.000 3.103 225 V HA 0.949 5.065 4.120 -0.007 0.000 0.318 225 V C -0.505 175.538 176.094 -0.085 0.000 1.114 225 V CA -1.045 61.201 62.300 -0.090 0.000 1.020 225 V CB 1.799 33.632 31.823 0.016 0.000 1.085 225 V HN 0.740 nan 8.190 nan 0.000 0.446 226 A N 0.928 123.742 122.820 -0.009 0.000 2.435 226 A HA 0.903 5.220 4.320 -0.007 0.000 0.296 226 A C 0.215 177.926 177.584 0.212 0.000 1.147 226 A CA -0.122 51.967 52.037 0.087 0.000 0.775 226 A CB 1.369 20.474 19.000 0.175 0.000 1.340 226 A HN 1.803 nan 8.150 nan 0.000 0.427 227 T N -1.798 112.887 114.554 0.218 0.000 2.856 227 T HA 0.167 4.513 4.350 -0.007 0.000 0.306 227 T C 0.871 175.713 174.700 0.238 0.000 1.062 227 T CA 0.679 62.916 62.100 0.227 0.000 1.083 227 T CB 0.714 69.675 68.868 0.155 0.000 0.984 227 T HN 0.740 nan 8.240 nan 0.000 0.542 228 E N 0.951 121.241 120.200 0.151 0.000 2.085 228 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 228 E C 2.341 178.891 176.600 -0.084 0.000 0.994 228 E CA 1.194 57.477 56.400 -0.195 0.000 0.801 228 E CB -0.542 28.862 29.700 -0.493 0.000 0.743 228 E HN 0.847 nan 8.360 nan 0.000 0.453 229 A N 0.986 123.800 122.820 -0.009 0.000 1.902 229 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 229 A C 1.897 179.503 177.584 0.038 0.000 1.181 229 A CA 1.676 53.714 52.037 0.002 0.000 0.623 229 A CB -0.445 18.564 19.000 0.016 0.000 0.818 229 A HN 0.301 nan 8.150 nan 0.000 0.443 230 E N -0.353 119.919 120.200 0.120 0.000 2.072 230 E HA -0.064 4.282 4.350 -0.007 0.000 0.191 230 E C 2.328 179.061 176.600 0.222 0.000 0.985 230 E CA 0.912 57.428 56.400 0.194 0.000 0.801 230 E CB -0.274 29.640 29.700 0.356 0.000 0.750 230 E HN 0.609 nan 8.360 nan 0.000 0.452 231 A N 1.356 124.370 122.820 0.323 0.000 1.930 231 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 231 A C 2.040 179.706 177.584 0.136 0.000 1.175 231 A CA 1.115 53.365 52.037 0.355 0.000 0.627 231 A CB -0.335 18.881 19.000 0.360 0.000 0.815 231 A HN 0.057 nan 8.150 nan 0.000 0.443 232 R N -0.641 119.882 120.500 0.037 0.000 2.096 232 R HA -0.167 4.169 4.340 -0.007 0.000 0.235 232 R C 2.435 178.697 176.300 -0.062 0.000 1.127 232 R CA 1.739 57.827 56.100 -0.021 0.000 0.968 232 R CB -0.301 29.968 30.300 -0.052 0.000 0.861 232 R HN 0.698 nan 8.270 nan 0.000 0.440 233 Q N -1.061 118.673 119.800 -0.110 0.000 2.124 233 Q HA -0.198 4.138 4.340 -0.007 0.000 0.202 233 Q C 1.677 177.453 176.000 -0.374 0.000 0.977 233 Q CA 1.585 57.242 55.803 -0.243 0.000 0.850 233 Q CB -0.099 28.453 28.738 -0.309 0.000 0.901 233 Q HN 0.442 nan 8.270 nan 0.000 0.429 234 W N 0.020 121.125 121.300 -0.326 0.000 2.436 234 W HA -0.080 4.576 4.660 -0.006 0.000 0.284 234 W C 1.856 178.253 176.519 -0.202 0.000 1.225 234 W CA 0.010 57.119 57.345 -0.393 0.000 1.271 234 W CB -0.128 28.869 29.460 -0.772 0.000 1.114 234 W HN 0.154 nan 8.180 nan 0.000 0.559 235 L N 0.109 121.368 121.223 0.060 0.000 2.012 235 L HA -0.252 4.084 4.340 -0.007 0.000 0.210 235 L C 2.666 179.539 176.870 0.005 0.000 1.073 235 L CA 2.396 57.265 54.840 0.048 0.000 0.748 235 L CB -1.320 40.760 42.059 0.036 0.000 0.891 235 L HN -0.041 nan 8.230 nan 0.000 0.431 236 S N -1.252 114.420 115.700 -0.047 0.000 2.368 236 S HA -0.215 4.251 4.470 -0.007 0.000 0.224 236 S C 2.023 176.585 174.600 -0.065 0.000 1.029 236 S CA 1.290 59.455 58.200 -0.058 0.000 0.988 236 S CB -0.313 62.838 63.200 -0.081 0.000 0.838 236 S HN 0.559 nan 8.310 nan 0.000 0.462 237 E N 1.121 121.239 120.200 -0.137 0.000 2.077 237 E HA -0.055 4.291 4.350 -0.007 0.000 0.193 237 E C 1.667 178.292 176.600 0.042 0.000 0.989 237 E CA 1.477 57.798 56.400 -0.131 0.000 0.800 237 E CB -0.438 28.979 29.700 -0.472 0.000 0.746 237 E HN 0.657 nan 8.360 nan 0.000 0.452 238 L N 0.080 121.351 121.223 0.080 0.000 2.591 238 L HA 0.158 4.494 4.340 -0.007 0.000 0.228 238 L C 0.595 177.503 176.870 0.064 0.000 1.133 238 L CA 0.204 55.115 54.840 0.118 0.000 0.880 238 L CB -0.484 41.649 42.059 0.124 0.000 1.033 238 L HN 0.173 nan 8.230 nan 0.000 0.450 239 N N 1.145 119.868 118.700 0.038 0.000 2.738 239 N HA -0.198 4.538 4.740 -0.007 0.000 0.249 239 N C -0.793 174.728 175.510 0.018 0.000 1.047 239 N CA 0.550 53.611 53.050 0.018 0.000 0.707 239 N CB -1.237 37.257 38.487 0.012 0.000 0.937 239 N HN 0.289 nan 8.380 nan 0.000 0.545 240 L N 0.254 121.495 121.223 0.030 0.000 2.331 240 L HA 0.667 5.003 4.340 -0.007 0.000 0.275 240 L C -1.405 175.482 176.870 0.028 0.000 1.022 240 L CA -1.855 53.007 54.840 0.037 0.000 0.812 240 L CB 1.221 43.317 42.059 0.061 0.000 1.257 240 L HN 0.061 nan 8.230 nan 0.000 0.435 241 P HA 0.086 nan 4.420 nan 0.000 0.274 241 P C -0.308 177.006 177.300 0.024 0.000 1.260 241 P CA -0.361 62.750 63.100 0.020 0.000 0.793 241 P CB 0.672 32.382 31.700 0.018 0.000 1.048 242 N N -0.241 118.471 118.700 0.020 0.000 2.381 242 N HA -0.101 4.635 4.740 -0.007 0.000 0.182 242 N C 1.679 177.209 175.510 0.033 0.000 1.025 242 N CA 1.270 54.334 53.050 0.023 0.000 0.888 242 N CB -0.566 37.931 38.487 0.016 0.000 0.965 242 N HN 0.475 nan 8.380 nan 0.000 0.438 243 S N -0.248 115.470 115.700 0.031 0.000 2.442 243 S HA -0.019 4.447 4.470 -0.007 0.000 0.236 243 S C 1.966 176.589 174.600 0.038 0.000 1.007 243 S CA 0.822 59.042 58.200 0.034 0.000 0.965 243 S CB -0.313 62.903 63.200 0.027 0.000 0.773 243 S HN 0.079 nan 8.310 nan 0.000 0.504 244 S N 0.970 116.693 115.700 0.038 0.000 2.481 244 S HA 0.209 4.675 4.470 -0.007 0.000 0.231 244 S C 0.424 175.067 174.600 0.071 0.000 0.996 244 S CA 0.032 58.258 58.200 0.043 0.000 0.942 244 S CB -0.418 62.810 63.200 0.046 0.000 0.768 244 S HN 0.501 nan 8.310 nan 0.000 0.520 245 L N 2.275 123.547 121.223 0.082 0.000 2.281 245 L HA 0.450 4.786 4.340 -0.007 0.000 0.285 245 L C -0.490 176.473 176.870 0.155 0.000 1.074 245 L CA 0.194 55.107 54.840 0.121 0.000 0.817 245 L CB 0.609 42.721 42.059 0.087 0.000 1.168 245 L HN -0.231 nan 8.230 nan 0.000 0.434 246 K N 2.313 122.832 120.400 0.198 0.000 2.371 246 K HA 0.573 4.889 4.320 -0.007 0.000 0.251 246 K C -0.777 175.961 176.600 0.229 0.000 0.934 246 K CA -0.443 55.950 56.287 0.175 0.000 0.798 246 K CB 1.939 34.502 32.500 0.106 0.000 1.204 246 K HN 0.649 nan 8.250 nan 0.000 0.427 247 S N 1.492 117.263 115.700 0.118 0.000 2.586 247 S HA 0.531 4.997 4.470 -0.007 0.000 0.274 247 S C -0.948 173.608 174.600 -0.072 0.000 1.281 247 S CA -0.573 57.498 58.200 -0.215 0.000 1.035 247 S CB 0.634 63.633 63.200 -0.336 0.000 0.962 247 S HN 0.544 nan 8.310 nan 0.000 0.512 248 Y N 0.942 121.074 120.300 -0.281 0.000 2.401 248 Y HA 0.523 5.069 4.550 -0.007 0.000 0.330 248 Y C 0.635 176.426 175.900 -0.181 0.000 1.071 248 Y CA 0.366 58.363 58.100 -0.172 0.000 1.049 248 Y CB 1.001 39.390 38.460 -0.118 0.000 1.239 248 Y HN 1.267 nan 8.280 nan 0.000 0.437 249 G N 2.864 111.265 108.800 -0.665 0.000 2.651 249 G HA2 -0.421 3.536 3.960 -0.007 0.000 0.315 249 G HA3 -0.421 3.536 3.960 -0.007 0.000 0.315 249 G C 1.133 175.886 174.900 -0.245 0.000 1.258 249 G CA 1.185 46.018 45.100 -0.446 0.000 1.002 249 G HN 1.513 nan 8.290 nan 0.000 0.551 250 S N 0.290 115.901 115.700 -0.149 0.000 2.496 250 S HA 0.464 4.930 4.470 -0.007 0.000 0.224 250 S C 1.399 175.923 174.600 -0.127 0.000 0.996 250 S CA 1.312 59.446 58.200 -0.110 0.000 0.927 250 S CB 0.150 63.320 63.200 -0.049 0.000 0.774 250 S HN 1.868 nan 8.310 nan 0.000 0.524 251 G N -0.490 108.227 108.800 -0.139 0.000 3.135 251 G HA2 0.672 4.629 3.960 -0.007 0.000 0.159 251 G HA3 0.672 4.629 3.960 -0.007 0.000 0.159 251 G C -1.488 173.172 174.900 -0.400 0.000 1.244 251 G CA -0.953 44.077 45.100 -0.117 0.000 0.965 251 G HN 0.302 nan 8.290 nan 0.000 0.599 252 Y N -1.549 118.797 120.300 0.077 0.000 2.562 252 Y HA 0.543 5.089 4.550 -0.006 0.000 0.345 252 Y C 0.070 176.003 175.900 0.055 0.000 1.045 252 Y CA -0.838 57.313 58.100 0.084 0.000 1.028 252 Y CB 2.539 41.058 38.460 0.098 0.000 1.297 252 Y HN 0.497 nan 8.280 nan 0.000 0.463 253 V N -0.814 119.219 119.914 0.198 0.000 3.102 253 V HA 0.896 5.013 4.120 -0.007 0.000 0.312 253 V C -1.383 174.805 176.094 0.156 0.000 1.135 253 V CA -1.065 61.289 62.300 0.091 0.000 1.022 253 V CB 1.749 33.550 31.823 -0.035 0.000 1.056 253 V HN 0.469 nan 8.190 nan 0.000 0.436 254 V N 2.243 122.245 119.914 0.146 0.000 2.495 254 V HA 0.761 4.877 4.120 -0.007 0.000 0.298 254 V C 0.481 176.613 176.094 0.063 0.000 1.031 254 V CA 0.434 62.819 62.300 0.142 0.000 0.871 254 V CB 1.587 33.536 31.823 0.209 0.000 0.988 254 V HN 1.315 nan 8.190 nan 0.000 0.432 255 T N 1.119 115.696 114.554 0.038 0.000 2.883 255 T HA 0.703 5.049 4.350 -0.007 0.000 0.284 255 T C -0.153 174.514 174.700 -0.056 0.000 1.041 255 T CA -0.792 61.299 62.100 -0.016 0.000 1.007 255 T CB 1.573 70.429 68.868 -0.020 0.000 1.220 255 T HN 0.251 nan 8.240 nan 0.000 0.552 256 V N 1.884 121.682 119.914 -0.193 0.000 2.872 256 V HA 0.116 4.232 4.120 -0.007 0.000 0.307 256 V C 0.652 176.578 176.094 -0.280 0.000 1.072 256 V CA 0.005 62.043 62.300 -0.436 0.000 1.148 256 V CB 0.359 31.524 31.823 -1.097 0.000 0.954 256 V HN 1.016 nan 8.190 nan 0.000 0.490 257 D N 3.787 124.107 120.400 -0.133 0.000 2.342 257 D HA 0.115 4.751 4.640 -0.007 0.000 0.260 257 D C 0.634 176.877 176.300 -0.094 0.000 1.278 257 D CA 0.276 54.249 54.000 -0.045 0.000 0.910 257 D CB 0.439 41.279 40.800 0.067 0.000 1.079 257 D HN 0.459 nan 8.370 nan 0.000 0.496 258 L N 3.024 124.206 121.223 -0.068 0.000 2.607 258 L HA 0.030 4.366 4.340 -0.007 0.000 0.228 258 L C 2.270 179.155 176.870 0.026 0.000 1.123 258 L CA 0.304 55.139 54.840 -0.009 0.000 0.890 258 L CB -0.281 41.785 42.059 0.011 0.000 1.103 258 L HN 0.479 nan 8.230 nan 0.000 0.468 259 T N -2.115 112.447 114.554 0.014 0.000 2.746 259 T HA -0.078 4.268 4.350 -0.007 0.000 0.267 259 T C -0.472 174.230 174.700 0.004 0.000 1.039 259 T CA 0.819 62.927 62.100 0.014 0.000 1.142 259 T CB -1.404 67.471 68.868 0.011 0.000 0.866 259 T HN 0.136 nan 8.240 nan 0.000 0.444 260 P HA 0.083 nan 4.420 nan 0.000 0.216 260 P C 1.737 178.995 177.300 -0.071 0.000 1.153 260 P CA 0.720 63.784 63.100 -0.060 0.000 0.848 260 P CB -0.272 31.370 31.700 -0.098 0.000 0.787 261 L N -0.828 120.371 121.223 -0.041 0.000 2.012 261 L HA -0.244 4.092 4.340 -0.007 0.000 0.210 261 L C 2.635 179.539 176.870 0.056 0.000 1.073 261 L CA 1.710 56.556 54.840 0.010 0.000 0.748 261 L CB -1.120 40.985 42.059 0.076 0.000 0.891 261 L HN 0.016 nan 8.230 nan 0.000 0.431 262 Q N -0.200 119.632 119.800 0.053 0.000 2.084 262 Q HA -0.258 4.078 4.340 -0.007 0.000 0.202 262 Q C 2.195 178.231 176.000 0.059 0.000 0.978 262 Q CA 1.513 57.352 55.803 0.060 0.000 0.844 262 Q CB -0.125 28.642 28.738 0.048 0.000 0.898 262 Q HN 0.185 nan 8.270 nan 0.000 0.426 263 K N 1.151 121.574 120.400 0.039 0.000 2.032 263 K HA -0.131 4.185 4.320 -0.007 0.000 0.209 263 K C 1.812 178.457 176.600 0.074 0.000 1.048 263 K CA 1.611 57.922 56.287 0.041 0.000 0.927 263 K CB -0.228 32.277 32.500 0.008 0.000 0.712 263 K HN 0.149 nan 8.250 nan 0.000 0.441 264 M N -0.393 119.249 119.600 0.070 0.000 2.080 264 M HA -0.198 4.278 4.480 -0.007 0.000 0.260 264 M C 2.053 178.508 176.300 0.258 0.000 1.068 264 M CA 1.713 57.119 55.300 0.177 0.000 1.109 264 M CB -0.365 32.332 32.600 0.163 0.000 1.342 264 M HN -0.040 nan 8.290 nan 0.000 0.405 265 V N 0.379 120.404 119.914 0.186 0.000 2.255 265 V HA -0.328 3.788 4.120 -0.007 0.000 0.247 265 V C 2.256 178.427 176.094 0.129 0.000 1.051 265 V CA 2.021 64.414 62.300 0.155 0.000 1.018 265 V CB -0.954 30.936 31.823 0.113 0.000 0.641 265 V HN 0.534 nan 8.190 nan 0.000 0.445 266 Q N -0.447 119.418 119.800 0.108 0.000 2.112 266 Q HA -0.276 4.060 4.340 -0.007 0.000 0.206 266 Q C 2.042 178.112 176.000 0.118 0.000 0.987 266 Q CA 1.998 57.856 55.803 0.092 0.000 0.858 266 Q CB -0.304 28.478 28.738 0.073 0.000 0.905 266 Q HN 0.637 nan 8.270 nan 0.000 0.420 267 D N 0.130 120.632 120.400 0.171 0.000 2.183 267 D HA -0.055 4.581 4.640 -0.007 0.000 0.203 267 D C 1.789 178.254 176.300 0.275 0.000 0.969 267 D CA 0.735 54.874 54.000 0.232 0.000 0.842 267 D CB -0.022 40.948 40.800 0.283 0.000 0.957 267 D HN 0.258 nan 8.370 nan 0.000 0.484 268 I N 1.000 121.730 120.570 0.267 0.000 2.252 268 I HA -0.221 3.945 4.170 -0.007 0.000 0.245 268 I C 1.844 177.969 176.117 0.013 0.000 1.102 268 I CA 0.967 62.329 61.300 0.103 0.000 1.385 268 I CB -0.049 38.007 38.000 0.092 0.000 1.064 268 I HN -0.165 nan 8.210 nan 0.000 0.414 269 D N 0.989 121.415 120.400 0.043 0.000 2.149 269 D HA -0.144 4.492 4.640 -0.007 0.000 0.198 269 D C 2.199 178.511 176.300 0.019 0.000 0.990 269 D CA 1.495 55.506 54.000 0.017 0.000 0.839 269 D CB -0.507 40.310 40.800 0.028 0.000 0.948 269 D HN 0.394 nan 8.370 nan 0.000 0.460 270 G N 0.422 109.251 108.800 0.048 0.000 2.501 270 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.220 270 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.220 270 G C 1.606 176.529 174.900 0.038 0.000 1.114 270 G CA 0.173 45.304 45.100 0.052 0.000 0.757 270 G HN 0.298 nan 8.290 nan 0.000 0.559 271 L N 0.065 121.294 121.223 0.011 0.000 2.465 271 L HA 0.269 4.605 4.340 -0.007 0.000 0.224 271 L C 1.478 178.332 176.870 -0.027 0.000 1.145 271 L CA 0.428 55.256 54.840 -0.022 0.000 0.834 271 L CB -0.664 41.324 42.059 -0.120 0.000 0.944 271 L HN 0.418 nan 8.230 nan 0.000 0.451 272 G N -0.683 108.103 108.800 -0.023 0.000 2.555 272 G HA2 0.071 4.027 3.960 -0.007 0.000 0.686 272 G HA3 0.071 4.027 3.960 -0.007 0.000 0.686 272 G C -0.548 174.330 174.900 -0.036 0.000 1.275 272 G CA -0.682 44.404 45.100 -0.022 0.000 0.871 272 G HN 0.258 nan 8.290 nan 0.000 0.603 273 A N 1.784 124.586 122.820 -0.029 0.000 2.492 273 A HA 0.658 4.974 4.320 -0.007 0.000 0.254 273 A C -0.669 176.889 177.584 -0.045 0.000 1.091 273 A CA 0.040 52.057 52.037 -0.034 0.000 0.768 273 A CB -0.387 18.599 19.000 -0.023 0.000 1.028 273 A HN 0.865 nan 8.150 nan 0.000 0.498 274 P HA 0.245 nan 4.420 nan 0.000 0.271 274 P C 0.698 177.969 177.300 -0.048 0.000 1.233 274 P CA 0.082 63.144 63.100 -0.063 0.000 0.789 274 P CB 0.384 32.038 31.700 -0.077 0.000 0.951 275 G N 0.584 109.355 108.800 -0.048 0.000 2.611 275 G HA2 0.053 4.009 3.960 -0.007 0.000 0.273 275 G HA3 0.053 4.009 3.960 -0.007 0.000 0.273 275 G C 0.972 175.851 174.900 -0.036 0.000 1.305 275 G CA -0.158 44.920 45.100 -0.038 0.000 1.010 275 G HN 0.442 nan 8.290 nan 0.000 0.509 276 K N 0.141 120.523 120.400 -0.029 0.000 2.063 276 K HA -0.149 4.167 4.320 -0.007 0.000 0.208 276 K C 1.986 178.569 176.600 -0.029 0.000 1.048 276 K CA 2.097 58.369 56.287 -0.026 0.000 0.928 276 K CB -0.265 32.223 32.500 -0.020 0.000 0.713 276 K HN 0.569 nan 8.250 nan 0.000 0.442 277 D N -0.396 119.986 120.400 -0.031 0.000 2.371 277 D HA -0.074 4.562 4.640 -0.007 0.000 0.234 277 D C 0.164 176.437 176.300 -0.045 0.000 1.049 277 D CA 1.064 55.044 54.000 -0.033 0.000 0.907 277 D CB -0.467 40.315 40.800 -0.030 0.000 0.891 277 D HN 0.279 nan 8.370 nan 0.000 0.531 278 S N -2.637 113.032 115.700 -0.052 0.000 3.261 278 S HA -0.291 4.175 4.470 -0.007 0.000 0.287 278 S C 0.215 174.758 174.600 -0.094 0.000 1.281 278 S CA 1.096 59.254 58.200 -0.070 0.000 1.053 278 S CB -2.585 60.572 63.200 -0.071 0.000 1.251 278 S HN 0.609 nan 8.310 nan 0.000 0.659 279 K N -0.032 120.318 120.400 -0.084 0.000 2.245 279 K HA 0.839 5.155 4.320 -0.007 0.000 0.234 279 K C -0.798 175.747 176.600 -0.092 0.000 1.021 279 K CA -1.012 55.215 56.287 -0.099 0.000 0.898 279 K CB 1.036 33.489 32.500 -0.079 0.000 1.163 279 K HN 0.168 nan 8.250 nan 0.000 0.459 280 L N 1.275 122.435 121.223 -0.105 0.000 2.404 280 L HA 0.277 4.613 4.340 -0.007 0.000 0.272 280 L C -0.968 175.853 176.870 -0.082 0.000 0.980 280 L CA -0.253 54.529 54.840 -0.096 0.000 0.836 280 L CB 1.693 43.675 42.059 -0.128 0.000 1.238 280 L HN 0.618 nan 8.230 nan 0.000 0.408 281 E N 5.744 125.909 120.200 -0.058 0.000 2.338 281 E HA 0.591 4.937 4.350 -0.007 0.000 0.272 281 E C -0.814 175.769 176.600 -0.030 0.000 1.029 281 E CA -0.211 56.163 56.400 -0.044 0.000 0.872 281 E CB 0.717 30.397 29.700 -0.033 0.000 1.015 281 E HN 0.669 nan 8.360 nan 0.000 0.417 282 M N 2.166 121.756 119.600 -0.016 0.000 2.520 282 M HA 0.396 4.872 4.480 -0.007 0.000 0.280 282 M C -1.390 174.934 176.300 0.040 0.000 1.232 282 M CA -1.239 54.073 55.300 0.020 0.000 0.892 282 M CB 1.686 34.314 32.600 0.045 0.000 1.728 282 M HN 0.354 nan 8.290 nan 0.000 0.475 283 D N 1.374 121.808 120.400 0.056 0.000 2.358 283 D HA 0.182 4.818 4.640 -0.007 0.000 0.244 283 D C 0.162 176.532 176.300 0.116 0.000 1.163 283 D CA -0.116 53.922 54.000 0.064 0.000 0.945 283 D CB 0.424 41.254 40.800 0.050 0.000 1.152 283 D HN 0.697 nan 8.370 nan 0.000 0.451 284 N N 0.486 119.249 118.700 0.106 0.000 2.104 284 N HA -0.163 4.574 4.740 -0.007 0.000 0.190 284 N C 1.678 177.295 175.510 0.178 0.000 1.024 284 N CA 1.930 55.076 53.050 0.161 0.000 0.853 284 N CB -0.751 37.803 38.487 0.112 0.000 1.008 284 N HN 0.665 nan 8.380 nan 0.000 0.424 285 A N 1.278 124.169 122.820 0.118 0.000 1.883 285 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 285 A C 2.216 179.867 177.584 0.112 0.000 1.186 285 A CA 1.771 53.867 52.037 0.098 0.000 0.624 285 A CB -0.534 18.508 19.000 0.070 0.000 0.822 285 A HN 0.338 nan 8.150 nan 0.000 0.444 286 K N -1.881 118.594 120.400 0.125 0.000 2.057 286 K HA -0.203 4.113 4.320 -0.007 0.000 0.206 286 K C 1.983 178.696 176.600 0.188 0.000 1.050 286 K CA 1.707 58.075 56.287 0.134 0.000 0.935 286 K CB -0.417 32.150 32.500 0.112 0.000 0.715 286 K HN 0.507 nan 8.250 nan 0.000 0.439 287 Y N 1.724 122.102 120.300 0.131 0.000 2.145 287 Y HA -0.257 4.289 4.550 -0.006 0.000 0.286 287 Y C 2.278 178.331 175.900 0.255 0.000 1.145 287 Y CA 1.714 59.934 58.100 0.200 0.000 1.148 287 Y CB -0.203 38.333 38.460 0.125 0.000 0.981 287 Y HN 0.162 nan 8.280 nan 0.000 0.507 288 Q N 0.306 120.114 119.800 0.014 0.000 2.084 288 Q HA -0.180 4.157 4.340 -0.007 0.000 0.202 288 Q C 2.583 178.535 176.000 -0.081 0.000 0.978 288 Q CA 1.593 57.354 55.803 -0.070 0.000 0.844 288 Q CB -0.991 27.780 28.738 0.055 0.000 0.898 288 Q HN 0.638 nan 8.270 nan 0.000 0.426 289 A N 0.031 122.853 122.820 0.003 0.000 1.902 289 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 289 A C 1.896 179.477 177.584 -0.005 0.000 1.181 289 A CA 1.425 53.468 52.037 0.010 0.000 0.623 289 A CB -1.136 17.896 19.000 0.054 0.000 0.818 289 A HN 0.560 nan 8.150 nan 0.000 0.443 290 W N 0.551 121.789 121.300 -0.104 0.000 2.335 290 W HA -0.256 4.400 4.660 -0.006 0.000 0.311 290 W C 2.359 178.823 176.519 -0.092 0.000 1.213 290 W CA 2.210 59.505 57.345 -0.083 0.000 1.274 290 W CB -0.431 28.979 29.460 -0.083 0.000 1.148 290 W HN 0.485 nan 8.180 nan 0.000 0.498 291 Q N -0.030 119.433 119.800 -0.561 0.000 2.124 291 Q HA -0.186 4.151 4.340 -0.007 0.000 0.202 291 Q C 2.188 177.925 176.000 -0.439 0.000 0.977 291 Q CA 2.143 57.469 55.803 -0.794 0.000 0.850 291 Q CB -0.366 28.014 28.738 -0.596 0.000 0.901 291 Q HN 0.256 nan 8.270 nan 0.000 0.429 292 S N -0.062 115.474 115.700 -0.274 0.000 2.356 292 S HA -0.126 4.340 4.470 -0.007 0.000 0.223 292 S C 1.796 176.299 174.600 -0.161 0.000 1.032 292 S CA 1.127 59.232 58.200 -0.158 0.000 1.005 292 S CB -0.603 62.542 63.200 -0.093 0.000 0.867 292 S HN 0.693 nan 8.310 nan 0.000 0.449 293 G N 0.327 109.008 108.800 -0.198 0.000 2.422 293 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.218 293 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.218 293 G C 1.232 176.010 174.900 -0.205 0.000 1.146 293 G CA 0.556 45.558 45.100 -0.163 0.000 0.769 293 G HN 0.496 nan 8.290 nan 0.000 0.547 294 F N 1.367 120.996 119.950 -0.535 0.000 2.113 294 F HA 0.083 4.607 4.527 -0.006 0.000 0.297 294 F C 2.719 178.385 175.800 -0.223 0.000 1.103 294 F CA 1.699 59.420 58.000 -0.464 0.000 1.248 294 F CB -0.045 38.413 39.000 -0.905 0.000 0.999 294 F HN 0.010 nan 8.300 nan 0.000 0.475 295 K N 0.255 120.645 120.400 -0.017 0.000 2.103 295 K HA -0.186 4.130 4.320 -0.007 0.000 0.207 295 K C 2.258 178.814 176.600 -0.073 0.000 1.048 295 K CA 1.231 57.519 56.287 0.003 0.000 0.930 295 K CB -0.559 31.948 32.500 0.013 0.000 0.716 295 K HN 0.377 nan 8.250 nan 0.000 0.444 296 A N 1.270 124.030 122.820 -0.100 0.000 1.933 296 A HA -0.206 4.110 4.320 -0.007 0.000 0.218 296 A C 2.067 179.584 177.584 -0.113 0.000 1.175 296 A CA 1.341 53.327 52.037 -0.086 0.000 0.628 296 A CB -0.288 18.666 19.000 -0.076 0.000 0.814 296 A HN 0.196 nan 8.150 nan 0.000 0.444 297 Q N -0.545 119.144 119.800 -0.185 0.000 2.123 297 Q HA -0.156 4.180 4.340 -0.007 0.000 0.199 297 Q C 1.953 177.808 176.000 -0.241 0.000 0.966 297 Q CA 1.534 57.206 55.803 -0.219 0.000 0.845 297 Q CB -0.475 28.094 28.738 -0.281 0.000 0.907 297 Q HN 0.907 nan 8.270 nan 0.000 0.439 298 E N 0.775 120.819 120.200 -0.259 0.000 2.070 298 E HA -0.216 4.130 4.350 -0.007 0.000 0.197 298 E C 1.551 178.176 176.600 0.043 0.000 1.004 298 E CA 1.102 57.473 56.400 -0.049 0.000 0.805 298 E CB 0.244 30.019 29.700 0.125 0.000 0.744 298 E HN 0.196 nan 8.360 nan 0.000 0.451 299 E N 0.456 120.658 120.200 0.004 0.000 2.150 299 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 299 E C 1.852 178.434 176.600 -0.030 0.000 0.985 299 E CA 0.532 56.934 56.400 0.003 0.000 0.814 299 E CB -0.308 29.388 29.700 -0.008 0.000 0.752 299 E HN 0.305 nan 8.360 nan 0.000 0.466 300 N N 0.653 119.324 118.700 -0.050 0.000 2.069 300 N HA -0.124 4.612 4.740 -0.007 0.000 0.191 300 N C 1.881 177.368 175.510 -0.039 0.000 1.031 300 N CA 1.173 54.193 53.050 -0.050 0.000 0.852 300 N CB -0.291 38.161 38.487 -0.057 0.000 1.018 300 N HN 0.230 nan 8.380 nan 0.000 0.423 301 M N 0.465 120.049 119.600 -0.027 0.000 2.175 301 M HA -0.093 4.383 4.480 -0.007 0.000 0.264 301 M C 2.107 178.368 176.300 -0.064 0.000 1.063 301 M CA 1.132 56.461 55.300 0.049 0.000 1.119 301 M CB -0.100 32.548 32.600 0.080 0.000 1.377 301 M HN 0.063 nan 8.290 nan 0.000 0.415 302 K N -0.171 120.153 120.400 -0.126 0.000 2.057 302 K HA -0.112 4.204 4.320 -0.007 0.000 0.206 302 K C 1.721 178.176 176.600 -0.241 0.000 1.050 302 K CA 1.574 57.653 56.287 -0.347 0.000 0.935 302 K CB 0.045 32.460 32.500 -0.142 0.000 0.715 302 K HN 0.197 nan 8.250 nan 0.000 0.439 303 T N 0.295 114.767 114.554 -0.137 0.000 2.777 303 T HA -0.094 4.252 4.350 -0.007 0.000 0.266 303 T C 1.708 176.327 174.700 -0.135 0.000 1.040 303 T CA 1.741 63.774 62.100 -0.112 0.000 1.141 303 T CB -0.330 68.495 68.868 -0.072 0.000 0.868 303 T HN 0.334 nan 8.240 nan 0.000 0.444 304 T N 2.548 117.016 114.554 -0.143 0.000 2.720 304 T HA -0.086 4.260 4.350 -0.007 0.000 0.268 304 T C 1.877 176.372 174.700 -0.343 0.000 1.037 304 T CA 0.987 62.961 62.100 -0.210 0.000 1.144 304 T CB -0.494 68.266 68.868 -0.180 0.000 0.864 304 T HN 0.118 nan 8.240 nan 0.000 0.444 305 L N 1.227 122.250 121.223 -0.333 0.000 2.012 305 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 305 L C 2.598 179.344 176.870 -0.207 0.000 1.073 305 L CA 1.952 56.605 54.840 -0.313 0.000 0.748 305 L CB -0.907 40.981 42.059 -0.284 0.000 0.891 305 L HN 0.295 nan 8.230 nan 0.000 0.431 306 Q N -1.277 118.416 119.800 -0.179 0.000 2.030 306 Q HA -0.226 4.110 4.340 -0.007 0.000 0.204 306 Q C 1.912 177.860 176.000 -0.087 0.000 0.986 306 Q CA 2.757 58.492 55.803 -0.113 0.000 0.843 306 Q CB -0.263 28.414 28.738 -0.102 0.000 0.904 306 Q HN 0.579 nan 8.270 nan 0.000 0.420 307 T N 1.921 116.417 114.554 -0.097 0.000 2.684 307 T HA -0.159 4.187 4.350 -0.007 0.000 0.267 307 T C 1.886 176.555 174.700 -0.051 0.000 1.036 307 T CA 1.550 63.608 62.100 -0.069 0.000 1.148 307 T CB -0.299 68.528 68.868 -0.068 0.000 0.863 307 T HN 0.259 nan 8.240 nan 0.000 0.436 308 L N 0.677 121.850 121.223 -0.083 0.000 2.046 308 L HA -0.128 4.208 4.340 -0.007 0.000 0.208 308 L C 2.928 179.829 176.870 0.051 0.000 1.077 308 L CA 1.272 56.114 54.840 0.003 0.000 0.747 308 L CB -1.131 40.861 42.059 -0.113 0.000 0.896 308 L HN 0.298 nan 8.230 nan 0.000 0.432 309 T N -1.029 113.530 114.554 0.007 0.000 2.821 309 T HA -0.197 4.149 4.350 -0.007 0.000 0.267 309 T C 1.893 176.640 174.700 0.078 0.000 1.046 309 T CA 1.159 63.299 62.100 0.067 0.000 1.139 309 T CB -0.144 68.735 68.868 0.019 0.000 0.871 309 T HN 0.400 nan 8.240 nan 0.000 0.454 310 Q N 0.715 120.515 119.800 0.000 0.000 2.124 310 Q HA -0.053 4.283 4.340 -0.007 0.000 0.202 310 Q C 2.350 178.285 176.000 -0.109 0.000 0.977 310 Q CA 1.103 56.885 55.803 -0.035 0.000 0.850 310 Q CB -0.136 28.577 28.738 -0.041 0.000 0.901 310 Q HN 0.473 nan 8.270 nan 0.000 0.429 311 K N 0.028 120.337 120.400 -0.152 0.000 2.057 311 K HA -0.191 4.125 4.320 -0.007 0.000 0.206 311 K C 1.990 178.156 176.600 -0.724 0.000 1.050 311 K CA 1.350 57.412 56.287 -0.375 0.000 0.935 311 K CB -0.275 32.041 32.500 -0.306 0.000 0.715 311 K HN 0.213 nan 8.250 nan 0.000 0.439 312 Y N 1.821 121.759 120.300 -0.604 0.000 2.081 312 Y HA -0.284 4.262 4.550 -0.006 0.000 0.280 312 Y C 2.210 177.967 175.900 -0.239 0.000 1.163 312 Y CA 1.798 59.649 58.100 -0.415 0.000 1.135 312 Y CB -0.499 37.912 38.460 -0.082 0.000 0.970 312 Y HN -0.092 nan 8.280 nan 0.000 0.498 313 S N 0.862 116.281 115.700 -0.469 0.000 2.383 313 S HA -0.203 4.264 4.470 -0.007 0.000 0.229 313 S C 1.678 176.057 174.600 -0.368 0.000 1.030 313 S CA 1.363 59.294 58.200 -0.449 0.000 1.002 313 S CB -0.429 62.710 63.200 -0.101 0.000 0.829 313 S HN 0.583 nan 8.310 nan 0.000 0.467 314 N N 1.833 120.360 118.700 -0.288 0.000 2.188 314 N HA 0.034 4.770 4.740 -0.007 0.000 0.184 314 N C 1.764 177.189 175.510 -0.142 0.000 1.018 314 N CA 1.213 54.156 53.050 -0.179 0.000 0.858 314 N CB -0.591 37.818 38.487 -0.130 0.000 0.989 314 N HN 0.418 nan 8.380 nan 0.000 0.426 315 A N 0.757 123.429 122.820 -0.246 0.000 1.969 315 A HA -0.114 4.202 4.320 -0.007 0.000 0.218 315 A C 2.143 179.685 177.584 -0.070 0.000 1.169 315 A CA 1.511 53.513 52.037 -0.058 0.000 0.635 315 A CB -0.618 18.197 19.000 -0.308 0.000 0.810 315 A HN 0.325 nan 8.150 nan 0.000 0.445 316 N N -0.168 118.327 118.700 -0.342 0.000 2.216 316 N HA -0.078 4.658 4.740 -0.007 0.000 0.183 316 N C 1.780 177.262 175.510 -0.046 0.000 1.017 316 N CA 1.621 54.525 53.050 -0.243 0.000 0.861 316 N CB -0.145 38.015 38.487 -0.545 0.000 0.986 316 N HN 0.305 nan 8.380 nan 0.000 0.428 317 S N 0.253 115.903 115.700 -0.083 0.000 2.368 317 S HA -0.094 4.372 4.470 -0.007 0.000 0.225 317 S C 1.736 176.351 174.600 0.025 0.000 1.030 317 S CA 0.786 58.974 58.200 -0.021 0.000 0.999 317 S CB -0.451 62.721 63.200 -0.047 0.000 0.844 317 S HN 0.376 nan 8.310 nan 0.000 0.459 318 L N 0.728 121.980 121.223 0.048 0.000 1.990 318 L HA -0.165 4.171 4.340 -0.007 0.000 0.213 318 L C 2.051 178.975 176.870 0.090 0.000 1.072 318 L CA 1.914 56.794 54.840 0.066 0.000 0.755 318 L CB -0.832 41.314 42.059 0.145 0.000 0.889 318 L HN 0.363 nan 8.230 nan 0.000 0.432 319 Y N 0.056 120.388 120.300 0.053 0.000 2.181 319 Y HA -0.289 4.257 4.550 -0.006 0.000 0.288 319 Y C 2.396 178.328 175.900 0.053 0.000 1.146 319 Y CA 2.106 60.253 58.100 0.078 0.000 1.164 319 Y CB -0.319 38.209 38.460 0.113 0.000 0.982 319 Y HN 0.472 nan 8.280 nan 0.000 0.515 320 D N -0.440 120.084 120.400 0.207 0.000 2.144 320 D HA -0.199 4.437 4.640 -0.007 0.000 0.199 320 D C 1.695 178.008 176.300 0.022 0.000 0.984 320 D CA 1.548 55.621 54.000 0.122 0.000 0.834 320 D CB -0.251 40.609 40.800 0.099 0.000 0.955 320 D HN 0.293 nan 8.370 nan 0.000 0.465 321 N N -0.222 118.471 118.700 -0.012 0.000 2.166 321 N HA -0.095 4.641 4.740 -0.007 0.000 0.186 321 N C 1.908 177.355 175.510 -0.105 0.000 1.019 321 N CA 0.516 53.535 53.050 -0.051 0.000 0.856 321 N CB -0.216 38.233 38.487 -0.064 0.000 0.993 321 N HN 0.334 nan 8.380 nan 0.000 0.426 322 L N 0.169 121.286 121.223 -0.176 0.000 2.056 322 L HA -0.075 4.261 4.340 -0.007 0.000 0.207 322 L C 2.198 179.049 176.870 -0.031 0.000 1.078 322 L CA 0.587 55.265 54.840 -0.270 0.000 0.749 322 L CB -0.403 41.407 42.059 -0.415 0.000 0.901 322 L HN -0.056 nan 8.230 nan 0.000 0.433 323 V N 0.086 119.960 119.914 -0.067 0.000 2.392 323 V HA -0.312 3.804 4.120 -0.007 0.000 0.249 323 V C 2.463 178.602 176.094 0.074 0.000 1.059 323 V CA 1.777 64.095 62.300 0.030 0.000 1.051 323 V CB -0.543 31.309 31.823 0.048 0.000 0.658 323 V HN 0.426 nan 8.190 nan 0.000 0.455 324 K N -0.446 119.979 120.400 0.043 0.000 2.097 324 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 324 K C 2.051 178.686 176.600 0.060 0.000 1.049 324 K CA 1.271 57.587 56.287 0.048 0.000 0.933 324 K CB -0.347 32.168 32.500 0.025 0.000 0.717 324 K HN 0.341 nan 8.250 nan 0.000 0.442 325 V N 1.949 121.896 119.914 0.055 0.000 2.295 325 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 325 V C 2.237 178.432 176.094 0.168 0.000 1.049 325 V CA 1.613 63.966 62.300 0.089 0.000 1.024 325 V CB -0.420 31.430 31.823 0.045 0.000 0.648 325 V HN 0.296 nan 8.190 nan 0.000 0.447 326 L N -0.345 121.019 121.223 0.235 0.000 2.012 326 L HA -0.200 4.136 4.340 -0.007 0.000 0.210 326 L C 2.668 179.640 176.870 0.171 0.000 1.073 326 L CA 1.892 56.868 54.840 0.226 0.000 0.748 326 L CB -0.624 41.560 42.059 0.209 0.000 0.891 326 L HN 0.324 nan 8.230 nan 0.000 0.431 327 S N -0.485 115.294 115.700 0.131 0.000 2.356 327 S HA -0.184 4.283 4.470 -0.007 0.000 0.223 327 S C 2.182 176.837 174.600 0.092 0.000 1.032 327 S CA 1.590 59.854 58.200 0.106 0.000 1.005 327 S CB -0.200 63.059 63.200 0.098 0.000 0.867 327 S HN 0.632 nan 8.310 nan 0.000 0.449 328 S N 1.135 116.886 115.700 0.085 0.000 2.368 328 S HA -0.115 4.352 4.470 -0.007 0.000 0.224 328 S C 1.909 176.554 174.600 0.076 0.000 1.029 328 S CA 1.662 59.902 58.200 0.067 0.000 0.988 328 S CB -1.112 62.118 63.200 0.050 0.000 0.838 328 S HN 0.429 nan 8.310 nan 0.000 0.462 329 T N 3.240 117.852 114.554 0.098 0.000 2.580 329 T HA -0.074 4.272 4.350 -0.007 0.000 0.265 329 T C 1.738 176.519 174.700 0.136 0.000 1.063 329 T CA 2.015 64.181 62.100 0.110 0.000 1.170 329 T CB -0.724 68.221 68.868 0.129 0.000 0.863 329 T HN 0.436 nan 8.240 nan 0.000 0.418 330 I N 0.860 121.533 120.570 0.172 0.000 2.194 330 I HA -0.232 3.934 4.170 -0.007 0.000 0.246 330 I C 2.795 178.963 176.117 0.084 0.000 1.093 330 I CA 1.191 62.577 61.300 0.144 0.000 1.355 330 I CB -0.437 37.627 38.000 0.107 0.000 1.046 330 I HN 0.239 nan 8.210 nan 0.000 0.413 331 S N -0.026 115.715 115.700 0.069 0.000 2.382 331 S HA -0.166 4.300 4.470 -0.007 0.000 0.228 331 S C 2.099 176.725 174.600 0.042 0.000 1.027 331 S CA 1.821 60.048 58.200 0.045 0.000 0.991 331 S CB -0.128 63.095 63.200 0.039 0.000 0.823 331 S HN 0.408 nan 8.310 nan 0.000 0.469 332 S N 1.137 116.867 115.700 0.050 0.000 2.507 332 S HA 0.135 4.601 4.470 -0.007 0.000 0.235 332 S C 0.599 175.227 174.600 0.047 0.000 0.988 332 S CA 0.039 58.264 58.200 0.043 0.000 0.944 332 S CB -0.022 63.202 63.200 0.041 0.000 0.762 332 S HN 0.397 nan 8.310 nan 0.000 0.526 333 S N 1.735 117.472 115.700 0.061 0.000 2.430 333 S HA 0.592 5.058 4.470 -0.007 0.000 0.289 333 S C -0.250 174.375 174.600 0.043 0.000 1.143 333 S CA -0.375 57.864 58.200 0.064 0.000 1.067 333 S CB 0.578 63.838 63.200 0.100 0.000 0.964 333 S HN 0.237 nan 8.310 nan 0.000 0.485 334 L N 0.000 121.243 121.223 0.034 0.000 2.949 334 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 334 L CA 0.000 54.854 54.840 0.023 0.000 0.813 334 L CB 0.000 42.071 42.059 0.019 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502