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 3f56_1_A DATA FIRST_RESID 50 DATA SEQUENCE QVEQIELRTY VFLDSLQPQL AAYXGTVSRG FLPIPGDSCL WXEVSPGXAV DATA SEQUENCE HRVTDIALKA SNVRLGQXIV ERAFGSLALY HKDQSTVLHS GDVVLDAIGS DATA SEQUENCE EVRKRTKPST SWTEVICAIT PDHAVLINRQ NRSGSXIQSG XSXFILETEP DATA SEQUENCE AGYVLKAANE AEKSANITII DVKAVGAFGR LTLAGKEGDV EEAAAAAIRA DATA SEQUENCE IDQISNY 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 50 Q HA 0.000 nan 4.340 nan 0.000 0.214 50 Q C 0.000 176.006 176.000 0.010 0.000 1.003 50 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 50 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 51 V N -0.857 119.062 119.914 0.008 0.000 2.720 51 V HA -0.209 3.911 4.120 0.001 0.000 0.256 51 V C 1.266 177.366 176.094 0.010 0.000 1.082 51 V CA 1.986 64.291 62.300 0.008 0.000 1.101 51 V CB -0.242 31.584 31.823 0.005 0.000 0.693 51 V HN 0.706 nan 8.190 nan 0.000 0.479 52 E N 0.844 121.050 120.200 0.009 0.000 2.209 52 E HA -0.253 4.097 4.350 0.001 0.000 0.196 52 E C 2.236 178.844 176.600 0.014 0.000 0.993 52 E CA 1.727 58.133 56.400 0.010 0.000 0.819 52 E CB -0.438 29.267 29.700 0.009 0.000 0.745 52 E HN 0.883 nan 8.360 nan 0.000 0.477 53 Q N 0.182 119.991 119.800 0.016 0.000 2.297 53 Q HA -0.045 4.295 4.340 0.001 0.000 0.204 53 Q C 0.047 176.062 176.000 0.025 0.000 0.962 53 Q CA 0.338 56.153 55.803 0.021 0.000 0.879 53 Q CB 0.120 28.871 28.738 0.021 0.000 0.947 53 Q HN 0.254 nan 8.270 nan 0.000 0.462 54 I N 2.597 123.179 120.570 0.021 0.000 2.505 54 I HA 0.006 4.177 4.170 0.001 0.000 0.287 54 I C 0.119 176.248 176.117 0.020 0.000 1.104 54 I CA 0.099 61.413 61.300 0.022 0.000 1.387 54 I CB 0.522 38.531 38.000 0.015 0.000 1.404 54 I HN 0.229 nan 8.210 nan 0.000 0.528 55 E N 6.697 126.911 120.200 0.023 0.000 2.229 55 E HA 0.166 4.516 4.350 0.001 0.000 0.283 55 E C -0.864 175.736 176.600 0.001 0.000 1.030 55 E CA -0.961 55.447 56.400 0.014 0.000 0.836 55 E CB 1.263 30.970 29.700 0.012 0.000 1.068 55 E HN 0.408 nan 8.360 nan 0.000 0.401 56 L N 6.417 127.647 121.223 0.011 0.000 2.401 56 L HA 0.185 4.525 4.340 0.001 0.000 0.283 56 L C 0.955 177.837 176.870 0.020 0.000 1.151 56 L CA 0.439 55.291 54.840 0.020 0.000 0.942 56 L CB -0.001 42.086 42.059 0.047 0.000 1.283 56 L HN 0.639 nan 8.230 nan 0.000 0.442 57 R N 1.373 121.849 120.500 -0.039 0.000 2.062 57 R HA 0.103 4.444 4.340 0.001 0.000 0.229 57 R C -0.017 176.282 176.300 -0.002 0.000 1.128 57 R CA 1.086 57.143 56.100 -0.071 0.000 0.960 57 R CB 0.077 30.219 30.300 -0.264 0.000 0.855 57 R HN 0.547 nan 8.270 nan 0.000 0.432 58 T N -0.391 114.117 114.554 -0.077 0.000 2.881 58 T HA 0.307 4.658 4.350 0.001 0.000 0.290 58 T C -1.751 172.937 174.700 -0.021 0.000 1.000 58 T CA -0.506 61.448 62.100 -0.243 0.000 0.978 58 T CB 1.804 70.434 68.868 -0.398 0.000 0.997 58 T HN 0.096 nan 8.240 nan 0.000 0.443 59 Y N 2.976 123.243 120.300 -0.054 0.000 2.338 59 Y HA 0.682 5.232 4.550 0.001 0.000 0.333 59 Y C -1.506 174.445 175.900 0.085 0.000 0.968 59 Y CA -0.662 57.458 58.100 0.033 0.000 1.123 59 Y CB 1.034 39.527 38.460 0.056 0.000 1.165 59 Y HN 0.455 nan 8.280 nan 0.000 0.452 60 V N 7.750 127.548 119.914 -0.193 0.000 2.686 60 V HA 0.385 4.506 4.120 0.001 0.000 0.306 60 V C -1.457 174.584 176.094 -0.088 0.000 1.065 60 V CA -0.874 61.421 62.300 -0.009 0.000 0.894 60 V CB 1.882 33.709 31.823 0.007 0.000 1.004 60 V HN 0.652 nan 8.190 nan 0.000 0.424 61 F N 6.119 126.026 119.950 -0.071 0.000 2.467 61 F HA 0.710 5.237 4.527 0.001 0.000 0.336 61 F C -0.913 174.901 175.800 0.024 0.000 1.123 61 F CA -0.686 57.289 58.000 -0.041 0.000 0.964 61 F CB 1.306 40.335 39.000 0.048 0.000 1.136 61 F HN 0.298 nan 8.300 nan 0.000 0.447 62 L N 6.855 127.693 121.223 -0.642 0.000 2.298 62 L HA 0.269 4.609 4.340 0.001 0.000 0.284 62 L C 0.503 176.907 176.870 -0.776 0.000 1.013 62 L CA -0.769 53.791 54.840 -0.467 0.000 0.824 62 L CB 1.403 43.324 42.059 -0.231 0.000 1.221 62 L HN 0.692 nan 8.230 nan 0.000 0.418 63 D N 0.850 120.980 120.400 -0.450 0.000 2.117 63 D HA -0.131 4.510 4.640 0.001 0.000 0.197 63 D C 0.720 176.937 176.300 -0.139 0.000 0.987 63 D CA 0.805 54.677 54.000 -0.213 0.000 0.829 63 D CB 0.330 41.184 40.800 0.091 0.000 0.961 63 D HN 0.333 nan 8.370 nan 0.000 0.460 64 S N -0.733 114.899 115.700 -0.113 0.000 2.706 64 S HA 0.370 4.841 4.470 0.001 0.000 0.270 64 S C -0.961 173.598 174.600 -0.069 0.000 1.163 64 S CA -0.867 57.292 58.200 -0.067 0.000 1.042 64 S CB 0.190 63.375 63.200 -0.024 0.000 1.079 64 S HN 0.195 nan 8.310 nan 0.000 0.474 65 L N 5.017 126.195 121.223 -0.075 0.000 2.500 65 L HA 0.238 4.579 4.340 0.001 0.000 0.272 65 L C 0.742 177.580 176.870 -0.053 0.000 1.149 65 L CA -0.344 54.455 54.840 -0.068 0.000 0.897 65 L CB 0.510 42.515 42.059 -0.089 0.000 1.178 65 L HN 0.635 nan 8.230 nan 0.000 0.473 66 Q N 5.037 124.812 119.800 -0.043 0.000 2.454 66 Q HA 0.093 4.434 4.340 0.001 0.000 0.247 66 Q C -1.482 174.500 176.000 -0.030 0.000 1.028 66 Q CA -1.650 54.133 55.803 -0.033 0.000 0.910 66 Q CB 0.249 28.969 28.738 -0.030 0.000 1.276 66 Q HN 0.334 nan 8.270 nan 0.000 0.489 67 P HA -0.179 nan 4.420 nan 0.000 0.214 67 P C 1.145 178.441 177.300 -0.007 0.000 1.163 67 P CA 1.575 64.663 63.100 -0.019 0.000 0.889 67 P CB 0.266 31.958 31.700 -0.015 0.000 0.790 68 Q N -1.246 118.552 119.800 -0.002 0.000 2.050 68 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 68 Q C 2.100 178.124 176.000 0.039 0.000 0.980 68 Q CA 1.047 56.859 55.803 0.016 0.000 0.840 68 Q CB -0.811 27.928 28.738 0.002 0.000 0.898 68 Q HN 0.101 nan 8.270 nan 0.000 0.424 69 L N 0.436 121.665 121.223 0.009 0.000 2.131 69 L HA -0.115 4.225 4.340 0.001 0.000 0.210 69 L C 2.039 178.945 176.870 0.060 0.000 1.092 69 L CA 1.950 56.805 54.840 0.026 0.000 0.759 69 L CB -0.664 41.382 42.059 -0.023 0.000 0.903 69 L HN 0.120 nan 8.230 nan 0.000 0.435 70 A N -0.678 122.145 122.820 0.005 0.000 1.898 70 A HA -0.022 4.298 4.320 0.001 0.000 0.216 70 A C 2.454 180.032 177.584 -0.008 0.000 1.181 70 A CA 1.497 53.512 52.037 -0.037 0.000 0.620 70 A CB -1.041 17.912 19.000 -0.077 0.000 0.819 70 A HN 0.526 nan 8.150 nan 0.000 0.442 71 A N -1.309 121.524 122.820 0.021 0.000 1.902 71 A HA 0.038 4.358 4.320 0.001 0.000 0.217 71 A C 1.375 178.993 177.584 0.058 0.000 1.181 71 A CA 1.137 53.191 52.037 0.027 0.000 0.623 71 A CB -0.681 18.339 19.000 0.034 0.000 0.818 71 A HN 0.623 nan 8.150 nan 0.000 0.443 75 T N 2.024 116.515 114.554 -0.105 0.000 2.684 75 T HA -0.110 4.241 4.350 0.001 0.000 0.267 75 T C 2.592 177.191 174.700 -0.168 0.000 1.036 75 T CA 2.678 64.691 62.100 -0.144 0.000 1.148 75 T CB -0.407 68.346 68.868 -0.192 0.000 0.863 75 T HN 0.869 nan 8.240 nan 0.000 0.436 76 V N -1.017 118.747 119.914 -0.251 0.000 3.052 76 V HA 0.243 4.363 4.120 0.001 0.000 0.254 76 V C 1.032 177.088 176.094 -0.062 0.000 1.100 76 V CA -0.028 62.149 62.300 -0.206 0.000 1.112 76 V CB -0.398 31.221 31.823 -0.340 0.000 0.738 76 V HN 0.161 nan 8.190 nan 0.000 0.469 77 S N 1.025 116.721 115.700 -0.006 0.000 2.617 77 S HA 0.504 4.975 4.470 0.001 0.000 0.269 77 S C 0.759 175.371 174.600 0.021 0.000 1.292 77 S CA -0.599 57.639 58.200 0.063 0.000 1.010 77 S CB 1.154 64.451 63.200 0.162 0.000 0.944 77 S HN 0.424 nan 8.310 nan 0.000 0.536 78 R N 0.854 121.361 120.500 0.011 0.000 2.393 78 R HA 0.256 4.597 4.340 0.001 0.000 0.244 78 R C 0.918 177.173 176.300 -0.074 0.000 0.920 78 R CA -0.061 56.020 56.100 -0.033 0.000 1.076 78 R CB -0.147 30.136 30.300 -0.030 0.000 1.119 78 R HN 0.674 nan 8.270 nan 0.000 0.524 79 G N -0.232 108.541 108.800 -0.045 0.000 3.039 79 G HA2 0.401 4.361 3.960 0.001 0.000 0.159 79 G HA3 0.401 4.361 3.960 0.001 0.000 0.159 79 G C -0.822 173.993 174.900 -0.141 0.000 1.284 79 G CA -0.619 44.422 45.100 -0.098 0.000 0.996 79 G HN -0.011 nan 8.290 nan 0.000 0.592 80 F N 1.109 121.116 119.950 0.096 0.000 2.438 80 F HA 0.356 4.884 4.527 0.001 0.000 0.356 80 F C 0.821 176.746 175.800 0.208 0.000 1.099 80 F CA -0.663 57.410 58.000 0.122 0.000 1.185 80 F CB 0.991 40.058 39.000 0.111 0.000 1.115 80 F HN 0.287 nan 8.300 nan 0.000 0.526 81 L N 4.043 125.408 121.223 0.237 0.000 2.456 81 L HA 0.528 4.868 4.340 0.001 0.000 0.272 81 L C -2.558 174.306 176.870 -0.011 0.000 1.189 81 L CA -1.657 53.252 54.840 0.115 0.000 0.846 81 L CB -0.663 41.417 42.059 0.035 0.000 1.111 81 L HN 0.252 nan 8.230 nan 0.000 0.475 82 P HA 0.409 nan 4.420 nan 0.000 0.282 82 P C -0.860 176.283 177.300 -0.261 0.000 1.259 82 P CA -0.528 62.237 63.100 -0.558 0.000 0.826 82 P CB 1.037 32.060 31.700 -1.127 0.000 1.064 83 I N 1.973 122.422 120.570 -0.203 0.000 2.440 83 I HA 0.290 4.461 4.170 0.001 0.000 0.294 83 I C -2.158 173.883 176.117 -0.128 0.000 0.995 83 I CA -3.099 58.126 61.300 -0.125 0.000 1.306 83 I CB 0.293 38.238 38.000 -0.091 0.000 1.407 83 I HN 0.152 nan 8.210 nan 0.000 0.501 84 P HA 0.158 nan 4.420 nan 0.000 0.265 84 P C 0.818 178.079 177.300 -0.065 0.000 1.193 84 P CA 0.717 63.773 63.100 -0.074 0.000 0.765 84 P CB 0.547 32.218 31.700 -0.049 0.000 0.823 85 G N 1.716 110.480 108.800 -0.061 0.000 2.241 85 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 85 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 85 G C 0.055 174.927 174.900 -0.046 0.000 0.998 85 G CA -0.227 44.847 45.100 -0.044 0.000 0.621 85 G HN 0.509 nan 8.290 nan 0.000 0.519 86 D N 1.406 121.762 120.400 -0.073 0.000 2.423 86 D HA 0.479 5.120 4.640 0.001 0.000 0.238 86 D C 0.812 177.089 176.300 -0.037 0.000 1.142 86 D CA 0.565 54.532 54.000 -0.056 0.000 0.884 86 D CB 1.051 41.784 40.800 -0.112 0.000 1.199 86 D HN 0.210 nan 8.370 nan 0.000 0.438 87 S N 0.419 116.126 115.700 0.011 0.000 2.601 87 S HA 0.372 4.843 4.470 0.001 0.000 0.271 87 S C -0.079 174.542 174.600 0.035 0.000 1.305 87 S CA -0.652 57.512 58.200 -0.060 0.000 1.022 87 S CB 0.978 64.187 63.200 0.015 0.000 0.940 87 S HN 0.581 nan 8.310 nan 0.000 0.525 88 C N 4.210 123.451 119.300 -0.098 0.000 2.686 88 C HA 0.744 5.204 4.460 0.001 0.000 0.318 88 C C -1.263 173.697 174.990 -0.051 0.000 1.160 88 C CA -0.844 58.229 59.018 0.091 0.000 1.396 88 C CB 0.354 28.254 27.740 0.267 0.000 1.924 88 C HN 0.802 nan 8.230 nan 0.000 0.471 89 L N 7.072 128.310 121.223 0.025 0.000 2.305 89 L HA 0.733 5.073 4.340 0.001 0.000 0.284 89 L C -0.613 176.240 176.870 -0.028 0.000 1.013 89 L CA -0.129 54.703 54.840 -0.013 0.000 0.819 89 L CB 1.129 43.188 42.059 0.001 0.000 1.227 89 L HN 0.899 nan 8.230 nan 0.000 0.417 93 V N 0.353 120.222 119.914 -0.075 0.000 3.074 93 V HA 0.930 5.051 4.120 0.001 0.000 0.314 93 V C -0.792 175.334 176.094 0.054 0.000 1.117 93 V CA -0.512 61.770 62.300 -0.031 0.000 1.014 93 V CB 1.866 33.675 31.823 -0.023 0.000 1.057 93 V HN 0.522 nan 8.190 nan 0.000 0.438 94 S N 2.574 118.318 115.700 0.072 0.000 2.538 94 S HA 0.753 5.224 4.470 0.001 0.000 0.288 94 S C -2.881 171.775 174.600 0.094 0.000 1.108 94 S CA -1.407 56.895 58.200 0.170 0.000 0.971 94 S CB 2.172 65.497 63.200 0.208 0.000 1.041 94 S HN 0.946 nan 8.310 nan 0.000 0.483 95 P HA 0.249 nan 4.420 nan 0.000 0.274 95 P C 0.683 178.037 177.300 0.090 0.000 1.237 95 P CA -0.094 63.063 63.100 0.095 0.000 0.793 95 P CB 0.080 31.814 31.700 0.056 0.000 0.977 99 V N 0.952 120.828 119.914 -0.065 0.000 2.720 99 V HA -0.195 3.926 4.120 0.001 0.000 0.256 99 V C 2.176 178.159 176.094 -0.185 0.000 1.082 99 V CA 2.555 64.760 62.300 -0.157 0.000 1.101 99 V CB -0.943 30.742 31.823 -0.230 0.000 0.693 99 V HN 0.668 nan 8.190 nan 0.000 0.479 100 H N -0.019 119.028 119.070 -0.039 0.000 2.353 100 H HA -0.147 4.409 4.556 0.001 0.000 0.300 100 H C 2.447 177.757 175.328 -0.031 0.000 1.090 100 H CA 2.108 58.136 56.048 -0.034 0.000 1.327 100 H CB -0.062 29.686 29.762 -0.023 0.000 1.383 100 H HN 0.416 nan 8.280 nan 0.000 0.508 101 R N 0.854 121.407 120.500 0.087 0.000 2.066 101 R HA -0.087 4.253 4.340 0.001 0.000 0.232 101 R C 2.323 178.626 176.300 0.004 0.000 1.131 101 R CA 1.271 57.394 56.100 0.039 0.000 0.955 101 R CB -0.238 30.079 30.300 0.028 0.000 0.851 101 R HN 0.006 nan 8.270 nan 0.000 0.432 102 V N 0.794 120.697 119.914 -0.018 0.000 2.332 102 V HA -0.275 3.846 4.120 0.001 0.000 0.248 102 V C 2.245 178.306 176.094 -0.056 0.000 1.055 102 V CA 2.389 64.664 62.300 -0.042 0.000 1.038 102 V CB -0.667 31.116 31.823 -0.065 0.000 0.651 102 V HN 0.507 nan 8.190 nan 0.000 0.450 103 T N -0.448 114.067 114.554 -0.065 0.000 2.674 103 T HA -0.243 4.107 4.350 0.001 0.000 0.265 103 T C 1.740 176.422 174.700 -0.030 0.000 1.039 103 T CA 2.013 64.074 62.100 -0.066 0.000 1.150 103 T CB -0.401 68.422 68.868 -0.076 0.000 0.864 103 T HN 0.670 nan 8.240 nan 0.000 0.427 104 D N 0.581 120.980 120.400 -0.003 0.000 2.117 104 D HA -0.059 4.581 4.640 0.001 0.000 0.197 104 D C 2.015 178.309 176.300 -0.009 0.000 0.987 104 D CA 0.896 54.899 54.000 0.005 0.000 0.829 104 D CB -0.318 40.494 40.800 0.020 0.000 0.961 104 D HN 0.368 nan 8.370 nan 0.000 0.460 105 I N 0.486 121.047 120.570 -0.015 0.000 2.163 105 I HA -0.278 3.893 4.170 0.001 0.000 0.243 105 I C 2.491 178.585 176.117 -0.038 0.000 1.085 105 I CA 1.225 62.510 61.300 -0.025 0.000 1.347 105 I CB -0.352 37.631 38.000 -0.028 0.000 1.044 105 I HN 0.096 nan 8.210 nan 0.000 0.408 106 A N 0.553 123.346 122.820 -0.044 0.000 1.933 106 A HA -0.129 4.192 4.320 0.001 0.000 0.218 106 A C 2.273 179.834 177.584 -0.039 0.000 1.175 106 A CA 1.408 53.414 52.037 -0.052 0.000 0.628 106 A CB -0.715 18.250 19.000 -0.059 0.000 0.814 106 A HN 0.403 nan 8.150 nan 0.000 0.444 107 L N -0.896 120.310 121.223 -0.029 0.000 2.179 107 L HA -0.065 4.275 4.340 0.001 0.000 0.208 107 L C 2.256 179.120 176.870 -0.012 0.000 1.096 107 L CA 0.867 55.695 54.840 -0.020 0.000 0.779 107 L CB -0.283 41.767 42.059 -0.015 0.000 0.922 107 L HN 0.269 nan 8.230 nan 0.000 0.443 108 K N 0.331 120.725 120.400 -0.010 0.000 2.365 108 K HA -0.012 4.308 4.320 0.001 0.000 0.199 108 K C 1.905 178.506 176.600 0.002 0.000 1.045 108 K CA 1.131 57.416 56.287 -0.003 0.000 0.962 108 K CB 0.024 32.523 32.500 -0.003 0.000 0.759 108 K HN 0.247 nan 8.250 nan 0.000 0.469 109 A N 1.299 124.114 122.820 -0.007 0.000 2.132 109 A HA 0.027 4.347 4.320 0.001 0.000 0.213 109 A C 0.928 178.553 177.584 0.069 0.000 1.154 109 A CA 0.629 52.668 52.037 0.004 0.000 0.753 109 A CB 0.139 19.084 19.000 -0.092 0.000 0.826 109 A HN 0.335 nan 8.150 nan 0.000 0.469 110 S N -2.300 113.424 115.700 0.041 0.000 2.655 110 S HA 0.263 4.733 4.470 0.001 0.000 0.266 110 S C -0.690 173.912 174.600 0.003 0.000 1.149 110 S CA -0.590 57.638 58.200 0.047 0.000 0.818 110 S CB 0.106 63.354 63.200 0.080 0.000 1.130 110 S HN 0.010 nan 8.310 nan 0.000 0.476 111 N N 1.000 119.683 118.700 -0.028 0.000 2.434 111 N HA 0.136 4.876 4.740 0.001 0.000 0.196 111 N C 0.773 176.335 175.510 0.087 0.000 1.183 111 N CA 0.505 53.560 53.050 0.009 0.000 0.849 111 N CB -0.417 38.087 38.487 0.028 0.000 0.992 111 N HN 0.712 nan 8.380 nan 0.000 0.460 112 V N -0.881 119.064 119.914 0.052 0.000 2.999 112 V HA 0.204 4.325 4.120 0.001 0.000 0.307 112 V C 0.658 176.783 176.094 0.051 0.000 1.084 112 V CA -0.511 61.859 62.300 0.117 0.000 1.155 112 V CB 0.814 32.678 31.823 0.068 0.000 0.975 112 V HN -0.010 nan 8.190 nan 0.000 0.490 113 R N 2.123 122.656 120.500 0.055 0.000 2.668 113 R HA 0.587 4.927 4.340 0.001 0.000 0.279 113 R C -0.705 175.590 176.300 -0.008 0.000 0.976 113 R CA -1.273 54.800 56.100 -0.045 0.000 0.978 113 R CB 1.358 31.617 30.300 -0.068 0.000 1.133 113 R HN 0.762 nan 8.270 nan 0.000 0.484 114 L N 2.106 123.357 121.223 0.048 0.000 2.363 114 L HA 0.284 4.625 4.340 0.001 0.000 0.286 114 L C 1.156 178.096 176.870 0.117 0.000 1.106 114 L CA 0.504 55.373 54.840 0.048 0.000 0.859 114 L CB 0.730 42.846 42.059 0.095 0.000 1.223 114 L HN 0.876 nan 8.230 nan 0.000 0.446 115 G N 3.273 111.958 108.800 -0.192 0.000 2.494 115 G HA2 0.038 3.998 3.960 0.001 0.000 0.216 115 G HA3 0.038 3.998 3.960 0.001 0.000 0.216 115 G C 0.409 175.305 174.900 -0.008 0.000 1.140 115 G CA 0.463 45.485 45.100 -0.129 0.000 0.801 115 G HN 0.543 nan 8.290 nan 0.000 0.536 119 V N 7.055 126.937 119.914 -0.053 0.000 2.347 119 V HA 0.458 4.579 4.120 0.001 0.000 0.280 119 V C 0.231 176.322 176.094 -0.005 0.000 1.021 119 V CA -0.320 61.963 62.300 -0.029 0.000 0.847 119 V CB 1.268 33.079 31.823 -0.020 0.000 0.990 119 V HN 0.719 nan 8.190 nan 0.000 0.444 120 E N 4.647 124.850 120.200 0.005 0.000 2.961 120 E HA 0.305 4.656 4.350 0.001 0.000 0.254 120 E C 1.284 177.851 176.600 -0.054 0.000 1.192 120 E CA -0.728 55.672 56.400 0.000 0.000 1.069 120 E CB 1.056 30.784 29.700 0.046 0.000 1.338 120 E HN 0.502 nan 8.360 nan 0.000 0.596 121 R N -0.433 120.019 120.500 -0.080 0.000 2.113 121 R HA -0.212 4.128 4.340 0.001 0.000 0.244 121 R C 1.540 177.710 176.300 -0.217 0.000 1.142 121 R CA 2.438 58.464 56.100 -0.123 0.000 0.953 121 R CB -0.261 29.970 30.300 -0.115 0.000 0.860 121 R HN 0.443 nan 8.270 nan 0.000 0.438 122 A N -1.524 121.044 122.820 -0.419 0.000 2.226 122 A HA 0.297 4.617 4.320 0.001 0.000 0.207 122 A C -0.170 177.041 177.584 -0.621 0.000 1.293 122 A CA -0.320 51.293 52.037 -0.706 0.000 0.968 122 A CB 0.659 18.890 19.000 -1.282 0.000 1.044 122 A HN 0.163 nan 8.150 nan 0.000 0.493 123 F N -0.799 119.149 119.950 -0.003 0.000 2.593 123 F HA 0.686 5.213 4.527 0.001 0.000 0.320 123 F C 0.529 176.308 175.800 -0.035 0.000 1.060 123 F CA -1.572 56.419 58.000 -0.015 0.000 0.940 123 F CB 1.461 40.459 39.000 -0.004 0.000 1.268 123 F HN 0.039 nan 8.300 nan 0.000 0.475 124 G N 0.339 109.230 108.800 0.153 0.000 2.470 124 G HA2 0.597 4.558 3.960 0.001 0.000 0.320 124 G HA3 0.597 4.558 3.960 0.001 0.000 0.320 124 G C -1.406 173.433 174.900 -0.102 0.000 1.245 124 G CA -0.581 44.511 45.100 -0.013 0.000 0.935 124 G HN 0.558 nan 8.290 nan 0.000 0.476 125 S N 0.089 115.664 115.700 -0.209 0.000 2.570 125 S HA 0.810 5.280 4.470 0.001 0.000 0.286 125 S C -0.508 173.700 174.600 -0.653 0.000 1.099 125 S CA -0.684 57.230 58.200 -0.476 0.000 0.913 125 S CB 1.760 64.680 63.200 -0.467 0.000 1.085 125 S HN 1.023 nan 8.310 nan 0.000 0.480 126 L N -0.919 119.755 121.223 -0.914 0.000 2.479 126 L HA 1.074 5.415 4.340 0.001 0.000 0.255 126 L C -1.346 175.009 176.870 -0.859 0.000 1.026 126 L CA -1.209 53.183 54.840 -0.747 0.000 0.842 126 L CB 1.726 43.528 42.059 -0.429 0.000 1.444 126 L HN 0.718 nan 8.230 nan 0.000 0.409 127 A N 2.348 124.843 122.820 -0.542 0.000 2.356 127 A HA 0.846 5.166 4.320 0.001 0.000 0.310 127 A C -1.156 176.145 177.584 -0.472 0.000 1.075 127 A CA -0.519 51.294 52.037 -0.373 0.000 0.746 127 A CB 1.448 20.340 19.000 -0.180 0.000 1.221 127 A HN 0.696 nan 8.150 nan 0.000 0.443 128 L N 2.436 123.439 121.223 -0.367 0.000 2.341 128 L HA 0.587 4.928 4.340 0.001 0.000 0.278 128 L C -1.370 175.399 176.870 -0.168 0.000 1.005 128 L CA -0.648 54.034 54.840 -0.263 0.000 0.818 128 L CB 1.464 43.463 42.059 -0.099 0.000 1.259 128 L HN 0.673 nan 8.230 nan 0.000 0.418 129 Y N 1.761 122.108 120.300 0.078 0.000 2.429 129 Y HA 0.669 5.220 4.550 0.001 0.000 0.342 129 Y C -0.055 175.927 175.900 0.137 0.000 1.004 129 Y CA -0.886 57.263 58.100 0.081 0.000 1.075 129 Y CB 1.506 40.001 38.460 0.059 0.000 1.214 129 Y HN 0.456 nan 8.280 nan 0.000 0.455 130 H N 1.333 120.524 119.070 0.200 0.000 3.068 130 H HA 0.171 4.727 4.556 0.001 0.000 0.342 130 H C 0.176 175.556 175.328 0.086 0.000 1.284 130 H CA -0.624 55.495 56.048 0.118 0.000 1.181 130 H CB 2.338 32.159 29.762 0.098 0.000 1.898 130 H HN 0.757 nan 8.280 nan 0.000 0.540 131 K N 1.176 121.439 120.400 -0.229 0.000 2.152 131 K HA -0.084 4.237 4.320 0.001 0.000 0.206 131 K C -0.502 176.189 176.600 0.150 0.000 1.048 131 K CA 1.261 57.517 56.287 -0.053 0.000 0.933 131 K CB 0.179 32.583 32.500 -0.159 0.000 0.721 131 K HN 0.374 nan 8.250 nan 0.000 0.447 132 D N 0.777 121.429 120.400 0.420 0.000 2.280 132 D HA 0.052 4.692 4.640 0.001 0.000 0.236 132 D C 0.532 176.985 176.300 0.255 0.000 1.082 132 D CA -0.112 54.066 54.000 0.298 0.000 0.834 132 D CB 1.838 42.799 40.800 0.268 0.000 1.100 132 D HN 0.125 nan 8.370 nan 0.000 0.486 133 Q N 1.046 120.980 119.800 0.223 0.000 2.096 133 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 133 Q C 1.858 178.000 176.000 0.237 0.000 0.993 133 Q CA 1.930 57.919 55.803 0.309 0.000 0.862 133 Q CB -0.058 28.863 28.738 0.305 0.000 0.915 133 Q HN 0.510 nan 8.270 nan 0.000 0.416 134 S N -0.367 115.412 115.700 0.130 0.000 2.423 134 S HA -0.092 4.379 4.470 0.001 0.000 0.231 134 S C 1.974 176.611 174.600 0.061 0.000 1.014 134 S CA 1.376 59.617 58.200 0.068 0.000 0.965 134 S CB -0.392 62.825 63.200 0.027 0.000 0.785 134 S HN 0.230 nan 8.310 nan 0.000 0.495 135 T N 2.360 116.927 114.554 0.022 0.000 2.777 135 T HA 0.015 4.366 4.350 0.001 0.000 0.266 135 T C 1.914 176.643 174.700 0.048 0.000 1.040 135 T CA 1.330 63.393 62.100 -0.062 0.000 1.141 135 T CB -0.498 68.117 68.868 -0.422 0.000 0.868 135 T HN 0.284 nan 8.240 nan 0.000 0.444 136 V N 1.594 121.590 119.914 0.137 0.000 2.261 136 V HA -0.109 4.011 4.120 0.001 0.000 0.246 136 V C 2.532 178.742 176.094 0.193 0.000 1.047 136 V CA 1.395 63.823 62.300 0.213 0.000 1.015 136 V CB -0.709 31.334 31.823 0.366 0.000 0.642 136 V HN 0.415 nan 8.190 nan 0.000 0.446 137 L N -0.426 120.896 121.223 0.165 0.000 2.021 137 L HA -0.308 4.032 4.340 0.001 0.000 0.215 137 L C 2.653 179.559 176.870 0.060 0.000 1.074 137 L CA 2.486 57.328 54.840 0.004 0.000 0.760 137 L CB -0.719 41.268 42.059 -0.120 0.000 0.889 137 L HN 0.529 nan 8.230 nan 0.000 0.433 138 H N -0.705 118.362 119.070 -0.006 0.000 2.319 138 H HA -0.177 4.379 4.556 0.001 0.000 0.299 138 H C 2.432 177.763 175.328 0.005 0.000 1.092 138 H CA 2.015 58.057 56.048 -0.009 0.000 1.302 138 H CB -0.090 29.659 29.762 -0.022 0.000 1.373 138 H HN 0.150 nan 8.280 nan 0.000 0.497 139 S N -0.848 114.813 115.700 -0.066 0.000 2.374 139 S HA -0.173 4.298 4.470 0.001 0.000 0.227 139 S C 2.336 176.889 174.600 -0.079 0.000 1.037 139 S CA 1.193 59.327 58.200 -0.110 0.000 1.024 139 S CB -0.848 62.338 63.200 -0.024 0.000 0.861 139 S HN 0.766 nan 8.310 nan 0.000 0.456 140 G N 1.298 110.103 108.800 0.009 0.000 2.402 140 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 140 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 140 G C 1.059 175.985 174.900 0.044 0.000 1.162 140 G CA 0.937 46.093 45.100 0.093 0.000 0.777 140 G HN 0.401 nan 8.290 nan 0.000 0.539 141 D N 0.488 120.877 120.400 -0.018 0.000 2.092 141 D HA -0.116 4.525 4.640 0.001 0.000 0.193 141 D C 2.804 179.051 176.300 -0.089 0.000 0.994 141 D CA 1.002 54.972 54.000 -0.049 0.000 0.828 141 D CB -0.654 40.127 40.800 -0.031 0.000 0.963 141 D HN 0.183 nan 8.370 nan 0.000 0.450 142 V N 0.843 120.643 119.914 -0.189 0.000 2.287 142 V HA -0.227 3.894 4.120 0.001 0.000 0.248 142 V C 2.708 178.749 176.094 -0.089 0.000 1.053 142 V CA 1.132 63.329 62.300 -0.171 0.000 1.027 142 V CB -0.569 31.091 31.823 -0.272 0.000 0.646 142 V HN 0.054 nan 8.190 nan 0.000 0.447 143 V N -0.228 119.644 119.914 -0.070 0.000 2.287 143 V HA -0.279 3.842 4.120 0.001 0.000 0.248 143 V C 2.304 178.389 176.094 -0.015 0.000 1.053 143 V CA 2.239 64.520 62.300 -0.032 0.000 1.027 143 V CB -0.515 31.300 31.823 -0.013 0.000 0.646 143 V HN 0.454 nan 8.190 nan 0.000 0.447 144 L N -0.427 120.792 121.223 -0.006 0.000 2.046 144 L HA -0.170 4.170 4.340 0.001 0.000 0.208 144 L C 2.376 179.235 176.870 -0.019 0.000 1.077 144 L CA 1.511 56.344 54.840 -0.010 0.000 0.747 144 L CB -0.785 41.257 42.059 -0.029 0.000 0.896 144 L HN 0.336 nan 8.230 nan 0.000 0.432 145 D N 0.448 120.832 120.400 -0.026 0.000 2.084 145 D HA -0.172 4.468 4.640 0.001 0.000 0.194 145 D C 2.274 178.564 176.300 -0.017 0.000 0.990 145 D CA 1.637 55.624 54.000 -0.021 0.000 0.826 145 D CB -0.157 40.629 40.800 -0.023 0.000 0.971 145 D HN 0.290 nan 8.370 nan 0.000 0.453 146 A N 1.148 123.956 122.820 -0.021 0.000 1.978 146 A HA -0.152 4.169 4.320 0.001 0.000 0.220 146 A C 2.176 179.754 177.584 -0.010 0.000 1.170 146 A CA 1.395 53.422 52.037 -0.016 0.000 0.636 146 A CB -0.807 18.181 19.000 -0.020 0.000 0.810 146 A HN 0.487 nan 8.150 nan 0.000 0.448 147 I N -4.731 115.834 120.570 -0.008 0.000 3.904 147 I HA 0.498 4.669 4.170 0.001 0.000 0.333 147 I C 0.962 177.078 176.117 -0.002 0.000 1.361 147 I CA 0.364 61.663 61.300 -0.003 0.000 1.116 147 I CB -0.345 37.655 38.000 -0.000 0.000 1.028 147 I HN 0.314 nan 8.210 nan 0.000 0.398 148 G N 1.856 110.652 108.800 -0.006 0.000 2.314 148 G HA2 -0.268 3.692 3.960 0.001 0.000 0.292 148 G HA3 -0.268 3.692 3.960 0.001 0.000 0.292 148 G C -0.032 174.864 174.900 -0.006 0.000 1.059 148 G CA 0.596 45.693 45.100 -0.005 0.000 0.982 148 G HN 0.664 nan 8.290 nan 0.000 0.505 149 S N -0.734 114.960 115.700 -0.010 0.000 2.811 149 S HA 0.890 5.361 4.470 0.001 0.000 0.311 149 S C -0.464 174.119 174.600 -0.028 0.000 1.152 149 S CA 0.267 58.459 58.200 -0.012 0.000 0.864 149 S CB 1.645 64.842 63.200 -0.005 0.000 1.226 149 S HN 1.060 nan 8.310 nan 0.000 0.541 150 E N -0.131 120.044 120.200 -0.040 0.000 2.430 150 E HA 0.436 4.786 4.350 0.001 0.000 0.279 150 E C 0.128 176.659 176.600 -0.116 0.000 1.003 150 E CA -0.986 55.371 56.400 -0.072 0.000 0.801 150 E CB 0.827 30.503 29.700 -0.039 0.000 1.313 150 E HN 0.216 nan 8.360 nan 0.000 0.459 151 V N 1.056 120.840 119.914 -0.216 0.000 2.317 151 V HA -0.274 3.846 4.120 0.001 0.000 0.251 151 V C 2.187 178.233 176.094 -0.080 0.000 1.065 151 V CA 2.280 64.379 62.300 -0.335 0.000 1.049 151 V CB -0.761 30.791 31.823 -0.452 0.000 0.651 151 V HN 0.646 nan 8.190 nan 0.000 0.450 152 R N -0.506 120.012 120.500 0.029 0.000 2.316 152 R HA -0.034 4.306 4.340 0.001 0.000 0.202 152 R C 2.000 178.326 176.300 0.042 0.000 1.029 152 R CA 0.535 56.684 56.100 0.083 0.000 1.018 152 R CB -0.089 30.256 30.300 0.075 0.000 0.888 152 R HN 0.522 nan 8.270 nan 0.000 0.471 153 K N 0.866 121.277 120.400 0.018 0.000 2.426 153 K HA 0.007 4.327 4.320 0.001 0.000 0.193 153 K C 0.275 176.900 176.600 0.042 0.000 1.028 153 K CA -0.078 56.222 56.287 0.022 0.000 1.047 153 K CB 0.251 32.757 32.500 0.010 0.000 0.821 153 K HN 0.194 nan 8.250 nan 0.000 0.513 154 R N 1.471 122.009 120.500 0.063 0.000 2.638 154 R HA 0.009 4.350 4.340 0.001 0.000 0.268 154 R C -0.624 175.752 176.300 0.127 0.000 1.006 154 R CA 0.248 56.423 56.100 0.125 0.000 1.088 154 R CB -0.286 30.146 30.300 0.220 0.000 0.950 154 R HN -0.258 nan 8.270 nan 0.000 0.419 155 T N 3.556 118.190 114.554 0.133 0.000 2.928 155 T HA 0.036 4.387 4.350 0.001 0.000 0.305 155 T C 0.140 174.903 174.700 0.105 0.000 1.035 155 T CA -0.020 62.140 62.100 0.100 0.000 1.145 155 T CB 0.423 69.334 68.868 0.071 0.000 0.963 155 T HN 0.404 nan 8.240 nan 0.000 0.545 156 K N 4.439 124.841 120.400 0.003 0.000 2.249 156 K HA 0.233 4.553 4.320 0.001 0.000 0.280 156 K C -2.146 174.348 176.600 -0.176 0.000 1.033 156 K CA -1.703 54.515 56.287 -0.116 0.000 0.946 156 K CB 0.483 32.940 32.500 -0.072 0.000 1.005 156 K HN 0.397 nan 8.250 nan 0.000 0.469 157 P HA -0.043 nan 4.420 nan 0.000 0.267 157 P C -0.705 176.538 177.300 -0.096 0.000 1.205 157 P CA -0.052 62.879 63.100 -0.282 0.000 0.765 157 P CB 1.065 32.479 31.700 -0.477 0.000 0.828 158 S N 2.306 118.001 115.700 -0.008 0.000 2.442 158 S HA 0.313 4.783 4.470 0.001 0.000 0.297 158 S C -0.136 174.510 174.600 0.076 0.000 1.131 158 S CA -0.376 57.843 58.200 0.031 0.000 1.092 158 S CB 0.007 63.236 63.200 0.049 0.000 0.998 158 S HN 0.319 nan 8.310 nan 0.000 0.478 159 T N 4.166 118.761 114.554 0.069 0.000 2.782 159 T HA 0.182 4.533 4.350 0.001 0.000 0.298 159 T C 1.433 176.213 174.700 0.132 0.000 0.944 159 T CA -0.281 61.875 62.100 0.093 0.000 1.001 159 T CB 0.593 69.492 68.868 0.052 0.000 0.932 159 T HN 0.773 nan 8.240 nan 0.000 0.524 160 S N 2.506 118.332 115.700 0.209 0.000 2.470 160 S HA 0.097 4.568 4.470 0.001 0.000 0.225 160 S C 0.328 175.128 174.600 0.333 0.000 1.006 160 S CA -0.455 57.900 58.200 0.259 0.000 0.934 160 S CB 0.327 63.731 63.200 0.339 0.000 0.778 160 S HN 0.779 nan 8.310 nan 0.000 0.517 161 W N 1.488 122.799 121.300 0.019 0.000 3.800 161 W HA 0.392 5.052 4.660 0.000 0.000 0.299 161 W C -1.991 174.506 176.519 -0.037 0.000 1.231 161 W CA -0.479 56.855 57.345 -0.018 0.000 1.232 161 W CB 1.487 30.914 29.460 -0.054 0.000 1.291 161 W HN 0.106 nan 8.180 nan 0.000 0.514 162 T N 1.763 116.014 114.554 -0.506 0.000 2.894 162 T HA 0.716 5.067 4.350 0.001 0.000 0.309 162 T C -0.789 173.617 174.700 -0.489 0.000 1.208 162 T CA -0.819 61.058 62.100 -0.371 0.000 1.016 162 T CB 2.866 71.681 68.868 -0.088 0.000 1.192 162 T HN 0.529 nan 8.240 nan 0.000 0.491 163 E N -0.571 119.496 120.200 -0.221 0.000 2.411 163 E HA 0.526 4.876 4.350 0.001 0.000 0.279 163 E C -2.184 174.468 176.600 0.086 0.000 1.132 163 E CA -1.168 55.175 56.400 -0.096 0.000 0.876 163 E CB 0.938 30.542 29.700 -0.161 0.000 1.335 163 E HN 0.419 nan 8.360 nan 0.000 0.436 164 V N 1.798 121.776 119.914 0.106 0.000 2.495 164 V HA 0.505 4.626 4.120 0.001 0.000 0.298 164 V C -0.349 175.796 176.094 0.085 0.000 1.031 164 V CA -0.582 61.800 62.300 0.137 0.000 0.871 164 V CB 1.381 33.276 31.823 0.121 0.000 0.988 164 V HN 0.534 nan 8.190 nan 0.000 0.432 165 I N 3.882 124.500 120.570 0.080 0.000 2.389 165 I HA 0.423 4.594 4.170 0.001 0.000 0.288 165 I C -0.288 175.855 176.117 0.044 0.000 0.999 165 I CA -0.249 61.093 61.300 0.068 0.000 1.129 165 I CB 1.647 39.698 38.000 0.085 0.000 1.288 165 I HN 0.522 nan 8.210 nan 0.000 0.444 166 C N 4.676 124.000 119.300 0.040 0.000 2.398 166 C HA 0.653 5.113 4.460 0.001 0.000 0.364 166 C C 1.077 176.081 174.990 0.024 0.000 1.219 166 C CA -0.245 58.789 59.018 0.026 0.000 2.312 166 C CB 0.869 28.623 27.740 0.023 0.000 2.428 166 C HN 0.999 nan 8.230 nan 0.000 0.564 167 A N 2.762 125.590 122.820 0.013 0.000 2.578 167 A HA -0.133 4.187 4.320 0.001 0.000 0.298 167 A C 0.108 177.703 177.584 0.018 0.000 1.472 167 A CA 0.016 52.061 52.037 0.013 0.000 0.734 167 A CB -1.790 17.221 19.000 0.019 0.000 1.091 167 A HN 0.686 nan 8.150 nan 0.000 0.426 168 I N 1.795 122.362 120.570 -0.006 0.000 2.845 168 I HA 0.054 4.224 4.170 0.001 0.000 0.296 168 I C 1.670 177.800 176.117 0.021 0.000 1.216 168 I CA 1.511 62.797 61.300 -0.022 0.000 1.438 168 I CB -0.225 37.694 38.000 -0.134 0.000 1.342 168 I HN 0.817 nan 8.210 nan 0.000 0.577 169 T N 4.481 119.083 114.554 0.081 0.000 2.828 169 T HA 0.259 4.609 4.350 0.001 0.000 0.290 169 T C -1.759 172.982 174.700 0.069 0.000 1.019 169 T CA -1.453 60.692 62.100 0.074 0.000 1.031 169 T CB 1.092 70.012 68.868 0.086 0.000 1.001 169 T HN 0.343 nan 8.240 nan 0.000 0.531 170 P HA -0.029 nan 4.420 nan 0.000 0.217 170 P C 0.859 178.190 177.300 0.053 0.000 1.150 170 P CA 0.926 64.049 63.100 0.039 0.000 0.832 170 P CB -0.011 31.705 31.700 0.026 0.000 0.787 171 D N -2.250 118.185 120.400 0.058 0.000 2.097 171 D HA -0.182 4.459 4.640 0.001 0.000 0.195 171 D C 1.913 178.272 176.300 0.099 0.000 0.989 171 D CA 1.174 55.207 54.000 0.055 0.000 0.827 171 D CB -0.889 39.929 40.800 0.030 0.000 0.966 171 D HN 0.354 nan 8.370 nan 0.000 0.456 172 H N -0.399 118.672 119.070 0.001 0.000 2.353 172 H HA -0.056 4.500 4.556 0.001 0.000 0.300 172 H C 1.964 177.293 175.328 0.002 0.000 1.090 172 H CA 1.115 57.163 56.048 -0.000 0.000 1.327 172 H CB 0.205 29.969 29.762 0.003 0.000 1.383 172 H HN 0.128 nan 8.280 nan 0.000 0.508 173 A N 0.265 123.147 122.820 0.104 0.000 1.902 173 A HA -0.146 4.174 4.320 0.001 0.000 0.217 173 A C 2.563 180.169 177.584 0.036 0.000 1.181 173 A CA 1.721 53.768 52.037 0.017 0.000 0.623 173 A CB -0.789 18.211 19.000 -0.001 0.000 0.818 173 A HN 0.327 nan 8.150 nan 0.000 0.443 174 V N -0.138 119.803 119.914 0.046 0.000 2.407 174 V HA -0.202 3.919 4.120 0.001 0.000 0.248 174 V C 2.424 178.542 176.094 0.041 0.000 1.055 174 V CA 1.327 63.648 62.300 0.035 0.000 1.049 174 V CB -0.996 30.844 31.823 0.029 0.000 0.662 174 V HN 0.443 nan 8.190 nan 0.000 0.455 175 L N -0.300 120.959 121.223 0.060 0.000 2.017 175 L HA -0.114 4.227 4.340 0.001 0.000 0.208 175 L C 2.468 179.373 176.870 0.058 0.000 1.073 175 L CA 2.158 57.032 54.840 0.056 0.000 0.745 175 L CB -0.822 41.273 42.059 0.060 0.000 0.894 175 L HN 0.322 nan 8.230 nan 0.000 0.432 176 I N 0.022 120.639 120.570 0.077 0.000 2.208 176 I HA -0.324 3.847 4.170 0.001 0.000 0.245 176 I C 2.057 178.193 176.117 0.031 0.000 1.097 176 I CA 1.080 62.410 61.300 0.049 0.000 1.363 176 I CB -0.367 37.643 38.000 0.017 0.000 1.051 176 I HN 0.325 nan 8.210 nan 0.000 0.413 177 N N 0.839 119.555 118.700 0.026 0.000 2.381 177 N HA -0.103 4.637 4.740 0.001 0.000 0.182 177 N C 1.739 177.263 175.510 0.024 0.000 1.025 177 N CA 1.024 54.088 53.050 0.023 0.000 0.888 177 N CB -0.119 38.378 38.487 0.018 0.000 0.965 177 N HN 0.392 nan 8.380 nan 0.000 0.438 178 R N -0.360 120.154 120.500 0.024 0.000 2.290 178 R HA 0.187 4.528 4.340 0.001 0.000 0.197 178 R C -0.040 176.272 176.300 0.020 0.000 0.913 178 R CA 0.124 56.236 56.100 0.020 0.000 1.040 178 R CB 0.452 30.763 30.300 0.017 0.000 0.992 178 R HN 0.055 nan 8.270 nan 0.000 0.500 179 Q N 1.444 121.259 119.800 0.024 0.000 2.571 179 Q HA 0.074 4.415 4.340 0.001 0.000 0.222 179 Q C -0.708 175.308 176.000 0.026 0.000 1.167 179 Q CA -0.205 55.611 55.803 0.022 0.000 0.966 179 Q CB 0.731 29.481 28.738 0.020 0.000 1.274 179 Q HN 0.102 nan 8.270 nan 0.000 0.552 180 N N 1.565 120.279 118.700 0.024 0.000 2.714 180 N HA -0.235 4.506 4.740 0.001 0.000 0.252 180 N C -0.643 174.892 175.510 0.041 0.000 1.014 180 N CA 0.568 53.634 53.050 0.028 0.000 0.735 180 N CB -0.448 38.055 38.487 0.028 0.000 0.924 180 N HN 0.496 nan 8.380 nan 0.000 0.540 181 R N -0.055 120.470 120.500 0.042 0.000 2.340 181 R HA 0.364 4.705 4.340 0.001 0.000 0.300 181 R C 0.236 176.574 176.300 0.064 0.000 1.069 181 R CA 0.256 56.394 56.100 0.063 0.000 0.984 181 R CB 0.533 30.865 30.300 0.055 0.000 1.003 181 R HN 0.196 nan 8.270 nan 0.000 0.459 182 S N 2.202 117.967 115.700 0.108 0.000 2.512 182 S HA 0.169 4.639 4.470 0.001 0.000 0.216 182 S C 0.772 175.444 174.600 0.119 0.000 1.006 182 S CA -0.054 58.168 58.200 0.037 0.000 0.915 182 S CB 1.069 64.194 63.200 -0.125 0.000 0.824 182 S HN 0.823 nan 8.310 nan 0.000 0.497 183 G N 1.464 110.450 108.800 0.311 0.000 2.666 183 G HA2 0.499 4.460 3.960 0.001 0.000 0.207 183 G HA3 0.499 4.460 3.960 0.001 0.000 0.207 183 G C 0.025 175.008 174.900 0.139 0.000 1.481 183 G CA -0.323 44.968 45.100 0.318 0.000 1.071 183 G HN 0.321 nan 8.290 nan 0.000 0.572 187 Q N 4.107 123.899 119.800 -0.013 0.000 2.312 187 Q HA 0.481 4.821 4.340 0.001 0.000 0.263 187 Q C -0.310 175.682 176.000 -0.013 0.000 0.995 187 Q CA -0.801 54.998 55.803 -0.008 0.000 0.853 187 Q CB 2.094 30.829 28.738 -0.004 0.000 1.300 187 Q HN 0.672 nan 8.270 nan 0.000 0.448 188 S N 1.125 116.821 115.700 -0.007 0.000 2.563 188 S HA 0.520 4.990 4.470 0.001 0.000 0.284 188 S C 0.645 175.243 174.600 -0.003 0.000 1.331 188 S CA 0.274 58.471 58.200 -0.005 0.000 1.047 188 S CB 0.449 63.654 63.200 0.008 0.000 0.859 188 S HN 1.049 nan 8.310 nan 0.000 0.514 194 I N 4.382 124.508 120.570 -0.741 0.000 2.689 194 I HA 0.902 5.072 4.170 0.001 0.000 0.299 194 I C -2.092 173.500 176.117 -0.876 0.000 1.059 194 I CA -1.322 59.603 61.300 -0.625 0.000 1.055 194 I CB 2.177 40.078 38.000 -0.166 0.000 1.243 194 I HN 0.732 nan 8.210 nan 0.000 0.425 195 L N 3.513 124.424 121.223 -0.521 0.000 2.505 195 L HA 0.539 4.880 4.340 0.001 0.000 0.266 195 L C -1.321 175.522 176.870 -0.045 0.000 0.954 195 L CA 0.027 54.701 54.840 -0.276 0.000 0.852 195 L CB 2.079 44.004 42.059 -0.223 0.000 1.282 195 L HN 0.871 nan 8.230 nan 0.000 0.403 196 E N 2.760 123.001 120.200 0.069 0.000 2.176 196 E HA 0.677 5.028 4.350 0.001 0.000 0.267 196 E C -1.112 175.608 176.600 0.200 0.000 0.893 196 E CA -0.412 56.075 56.400 0.146 0.000 0.761 196 E CB 1.391 31.188 29.700 0.162 0.000 1.133 196 E HN 0.776 nan 8.360 nan 0.000 0.409 197 T N 0.810 115.493 114.554 0.216 0.000 2.910 197 T HA 0.576 4.927 4.350 0.001 0.000 0.287 197 T C -0.554 174.274 174.700 0.214 0.000 1.050 197 T CA -0.920 61.303 62.100 0.205 0.000 1.011 197 T CB 1.768 70.739 68.868 0.171 0.000 1.195 197 T HN 0.465 nan 8.240 nan 0.000 0.540 198 E N 0.936 121.214 120.200 0.131 0.000 2.349 198 E HA 0.400 4.750 4.350 0.001 0.000 0.290 198 E C -3.052 173.573 176.600 0.042 0.000 0.901 198 E CA -1.992 54.402 56.400 -0.010 0.000 0.800 198 E CB 2.002 31.622 29.700 -0.133 0.000 1.303 198 E HN 0.371 nan 8.360 nan 0.000 0.397 199 P HA 0.005 nan 4.420 nan 0.000 0.270 199 P C 0.023 177.372 177.300 0.083 0.000 1.227 199 P CA 0.387 63.493 63.100 0.010 0.000 0.788 199 P CB 0.750 32.459 31.700 0.015 0.000 0.926 200 A N 1.964 124.793 122.820 0.016 0.000 1.929 200 A HA -0.021 4.300 4.320 0.001 0.000 0.216 200 A C 2.268 179.854 177.584 0.003 0.000 1.176 200 A CA 1.869 53.942 52.037 0.060 0.000 0.628 200 A CB -1.736 17.325 19.000 0.101 0.000 0.816 200 A HN 0.639 nan 8.150 nan 0.000 0.444 201 G N -1.517 107.249 108.800 -0.055 0.000 2.462 201 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 201 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 201 G C 1.291 175.974 174.900 -0.361 0.000 1.121 201 G CA 1.122 46.094 45.100 -0.213 0.000 0.758 201 G HN 0.578 nan 8.290 nan 0.000 0.559 202 Y N 0.761 121.034 120.300 -0.045 0.000 2.421 202 Y HA -0.058 4.493 4.550 0.001 0.000 0.292 202 Y C 2.898 178.759 175.900 -0.065 0.000 1.136 202 Y CA 0.767 58.846 58.100 -0.035 0.000 1.255 202 Y CB -0.406 38.061 38.460 0.012 0.000 0.991 202 Y HN 0.159 nan 8.280 nan 0.000 0.552 203 V N -2.265 117.666 119.914 0.027 0.000 2.867 203 V HA -0.208 3.912 4.120 0.001 0.000 0.260 203 V C 2.031 178.077 176.094 -0.081 0.000 1.099 203 V CA 1.268 63.565 62.300 -0.005 0.000 1.122 203 V CB -0.914 30.896 31.823 -0.021 0.000 0.708 203 V HN 0.354 nan 8.190 nan 0.000 0.490 204 L N 0.500 121.608 121.223 -0.190 0.000 2.056 204 L HA 0.002 4.343 4.340 0.001 0.000 0.207 204 L C 2.501 179.298 176.870 -0.121 0.000 1.078 204 L CA 2.327 57.021 54.840 -0.243 0.000 0.749 204 L CB -0.640 41.127 42.059 -0.487 0.000 0.901 204 L HN 0.374 nan 8.230 nan 0.000 0.433 205 K N -0.106 120.261 120.400 -0.054 0.000 2.057 205 K HA -0.032 4.288 4.320 0.001 0.000 0.206 205 K C 2.030 178.641 176.600 0.017 0.000 1.050 205 K CA 1.504 57.796 56.287 0.007 0.000 0.935 205 K CB -0.565 31.986 32.500 0.084 0.000 0.715 205 K HN 0.347 nan 8.250 nan 0.000 0.439 206 A N 0.670 123.512 122.820 0.038 0.000 1.917 206 A HA -0.147 4.173 4.320 0.001 0.000 0.219 206 A C 2.388 179.989 177.584 0.028 0.000 1.182 206 A CA 2.324 54.392 52.037 0.052 0.000 0.633 206 A CB -1.181 17.880 19.000 0.102 0.000 0.819 206 A HN 0.441 nan 8.150 nan 0.000 0.448 207 A N -0.061 122.756 122.820 -0.004 0.000 1.877 207 A HA -0.214 4.107 4.320 0.001 0.000 0.216 207 A C 1.996 179.557 177.584 -0.039 0.000 1.186 207 A CA 2.123 54.142 52.037 -0.031 0.000 0.620 207 A CB -0.767 18.177 19.000 -0.093 0.000 0.822 207 A HN 0.593 nan 8.150 nan 0.000 0.443 208 N N -0.314 118.360 118.700 -0.044 0.000 2.120 208 N HA -0.147 4.593 4.740 0.001 0.000 0.188 208 N C 1.679 177.172 175.510 -0.029 0.000 1.024 208 N CA 1.678 54.704 53.050 -0.040 0.000 0.852 208 N CB -0.128 38.332 38.487 -0.045 0.000 1.003 208 N HN 0.434 nan 8.380 nan 0.000 0.424 209 E N -0.019 120.169 120.200 -0.020 0.000 2.107 209 E HA -0.027 4.323 4.350 0.001 0.000 0.191 209 E C 1.920 178.500 176.600 -0.033 0.000 0.982 209 E CA 0.870 57.259 56.400 -0.018 0.000 0.809 209 E CB -0.475 29.221 29.700 -0.005 0.000 0.756 209 E HN 0.457 nan 8.360 nan 0.000 0.459 210 A N 1.497 124.294 122.820 -0.038 0.000 1.908 210 A HA -0.241 4.079 4.320 0.001 0.000 0.218 210 A C 2.129 179.683 177.584 -0.050 0.000 1.181 210 A CA 1.849 53.850 52.037 -0.061 0.000 0.627 210 A CB -0.511 18.457 19.000 -0.053 0.000 0.818 210 A HN 0.292 nan 8.150 nan 0.000 0.445 211 E N -0.169 120.008 120.200 -0.038 0.000 2.150 211 E HA -0.193 4.157 4.350 0.001 0.000 0.193 211 E C 1.924 178.506 176.600 -0.031 0.000 0.985 211 E CA 1.281 57.660 56.400 -0.034 0.000 0.814 211 E CB -0.089 29.590 29.700 -0.034 0.000 0.752 211 E HN 0.624 nan 8.360 nan 0.000 0.466 212 K N -0.157 120.225 120.400 -0.029 0.000 2.057 212 K HA -0.069 4.251 4.320 0.001 0.000 0.207 212 K C 2.171 178.755 176.600 -0.027 0.000 1.049 212 K CA 1.550 57.822 56.287 -0.024 0.000 0.931 212 K CB 0.018 32.507 32.500 -0.018 0.000 0.714 212 K HN -0.015 nan 8.250 nan 0.000 0.440 213 S N -0.219 115.459 115.700 -0.036 0.000 2.496 213 S HA 0.136 4.607 4.470 0.001 0.000 0.224 213 S C 0.239 174.814 174.600 -0.043 0.000 0.996 213 S CA 0.224 58.400 58.200 -0.041 0.000 0.927 213 S CB 0.490 63.657 63.200 -0.055 0.000 0.774 213 S HN 0.363 nan 8.310 nan 0.000 0.524 214 A N 1.371 124.165 122.820 -0.042 0.000 2.606 214 A HA 0.647 4.968 4.320 0.001 0.000 0.293 214 A C -1.185 176.380 177.584 -0.032 0.000 1.082 214 A CA -0.786 51.226 52.037 -0.042 0.000 0.685 214 A CB 0.768 19.733 19.000 -0.058 0.000 1.284 214 A HN 0.060 nan 8.150 nan 0.000 0.408 215 N N 0.812 119.496 118.700 -0.027 0.000 2.602 215 N HA 0.474 5.214 4.740 0.001 0.000 0.238 215 N C -0.664 174.835 175.510 -0.019 0.000 1.084 215 N CA -0.203 52.835 53.050 -0.020 0.000 0.952 215 N CB -0.563 37.914 38.487 -0.016 0.000 1.244 215 N HN 0.654 nan 8.380 nan 0.000 0.512 216 I N -1.399 119.161 120.570 -0.018 0.000 3.294 216 I HA 0.654 4.824 4.170 0.001 0.000 0.311 216 I C -0.233 175.878 176.117 -0.010 0.000 1.111 216 I CA -0.836 60.456 61.300 -0.012 0.000 0.976 216 I CB 1.391 39.384 38.000 -0.011 0.000 1.260 216 I HN -0.020 nan 8.210 nan 0.000 0.474 217 T N 2.654 117.204 114.554 -0.006 0.000 2.792 217 T HA 0.619 4.970 4.350 0.001 0.000 0.280 217 T C -0.064 174.626 174.700 -0.016 0.000 0.990 217 T CA -0.119 61.977 62.100 -0.007 0.000 0.960 217 T CB 0.640 69.507 68.868 -0.003 0.000 0.939 217 T HN 0.417 nan 8.240 nan 0.000 0.439 218 I N 4.686 125.238 120.570 -0.030 0.000 2.396 218 I HA 0.113 4.284 4.170 0.001 0.000 0.289 218 I C 0.840 176.923 176.117 -0.058 0.000 1.056 218 I CA -0.380 60.874 61.300 -0.077 0.000 1.365 218 I CB 0.719 38.635 38.000 -0.139 0.000 1.407 218 I HN 0.602 nan 8.210 nan 0.000 0.509 219 I N 3.742 124.272 120.570 -0.067 0.000 2.512 219 I HA 0.173 4.343 4.170 0.001 0.000 0.247 219 I C 0.575 176.686 176.117 -0.010 0.000 1.094 219 I CA 1.225 62.513 61.300 -0.020 0.000 1.427 219 I CB -0.483 37.508 38.000 -0.017 0.000 1.149 219 I HN 0.504 nan 8.210 nan 0.000 0.438 220 D N -0.393 119.939 120.400 -0.113 0.000 2.654 220 D HA 0.407 5.047 4.640 0.001 0.000 0.231 220 D C -1.209 174.901 176.300 -0.318 0.000 1.239 220 D CA -0.076 53.844 54.000 -0.134 0.000 0.790 220 D CB 3.825 44.663 40.800 0.063 0.000 1.480 220 D HN -0.314 nan 8.370 nan 0.000 0.442 221 V N 2.218 121.891 119.914 -0.403 0.000 2.439 221 V HA 0.262 4.382 4.120 0.001 0.000 0.277 221 V C -0.336 175.759 176.094 0.000 0.000 1.008 221 V CA -0.786 61.358 62.300 -0.260 0.000 0.846 221 V CB 1.420 32.991 31.823 -0.420 0.000 1.031 221 V HN 0.260 nan 8.190 nan 0.000 0.441 222 K N 3.312 123.720 120.400 0.014 0.000 2.300 222 K HA 0.572 4.892 4.320 0.001 0.000 0.264 222 K C 0.709 177.325 176.600 0.026 0.000 1.083 222 K CA -0.173 56.155 56.287 0.067 0.000 0.958 222 K CB 1.954 34.503 32.500 0.082 0.000 1.318 222 K HN 0.687 nan 8.250 nan 0.000 0.448 223 A N 2.352 125.157 122.820 -0.024 0.000 2.345 223 A HA 0.181 4.502 4.320 0.001 0.000 0.225 223 A C 0.345 177.987 177.584 0.096 0.000 1.243 223 A CA -0.012 51.949 52.037 -0.127 0.000 0.875 223 A CB 0.441 19.080 19.000 -0.602 0.000 0.929 223 A HN 0.314 nan 8.150 nan 0.000 0.502 224 V N -0.455 119.564 119.914 0.175 0.000 2.588 224 V HA 0.798 4.919 4.120 0.001 0.000 0.304 224 V C 0.418 176.628 176.094 0.194 0.000 1.042 224 V CA 0.299 62.744 62.300 0.241 0.000 0.877 224 V CB 1.043 33.018 31.823 0.253 0.000 0.996 224 V HN 0.954 nan 8.190 nan 0.000 0.425 225 G N 3.038 111.972 108.800 0.224 0.000 2.346 225 G HA2 0.442 4.402 3.960 0.001 0.000 0.294 225 G HA3 0.442 4.402 3.960 0.001 0.000 0.294 225 G C 0.385 175.443 174.900 0.263 0.000 1.294 225 G CA 0.107 45.335 45.100 0.213 0.000 0.962 225 G HN 1.091 nan 8.290 nan 0.000 0.508 226 A N -0.979 121.973 122.820 0.221 0.000 1.929 226 A HA 0.570 4.890 4.320 0.001 0.000 0.216 226 A C 0.683 178.112 177.584 -0.258 0.000 1.176 226 A CA 1.381 53.473 52.037 0.092 0.000 0.628 226 A CB -0.277 18.766 19.000 0.071 0.000 0.816 226 A HN 0.859 nan 8.150 nan 0.000 0.444 227 F N -1.546 118.483 119.950 0.131 0.000 2.546 227 F HA 0.595 5.122 4.527 0.001 0.000 0.320 227 F C 0.707 176.558 175.800 0.085 0.000 1.076 227 F CA -0.681 57.378 58.000 0.099 0.000 0.928 227 F CB 1.780 40.825 39.000 0.075 0.000 1.189 227 F HN 0.073 nan 8.300 nan 0.000 0.465 228 G N 1.463 110.401 108.800 0.229 0.000 2.371 228 G HA2 0.718 4.679 3.960 0.001 0.000 0.326 228 G HA3 0.718 4.679 3.960 0.001 0.000 0.326 228 G C -1.060 173.912 174.900 0.120 0.000 1.127 228 G CA -0.796 44.385 45.100 0.135 0.000 0.885 228 G HN 0.606 nan 8.290 nan 0.000 0.477 229 R N 0.953 121.492 120.500 0.064 0.000 2.502 229 R HA 0.369 4.709 4.340 0.001 0.000 0.300 229 R C -1.575 174.710 176.300 -0.026 0.000 0.984 229 R CA -0.841 55.276 56.100 0.028 0.000 0.882 229 R CB 2.273 32.593 30.300 0.034 0.000 1.180 229 R HN 0.395 nan 8.270 nan 0.000 0.444 230 L N 1.671 122.856 121.223 -0.063 0.000 2.322 230 L HA 0.569 4.909 4.340 0.001 0.000 0.281 230 L C -0.965 175.826 176.870 -0.131 0.000 1.014 230 L CA 0.173 54.956 54.840 -0.095 0.000 0.815 230 L CB 2.268 44.291 42.059 -0.060 0.000 1.247 230 L HN 0.548 nan 8.230 nan 0.000 0.421 231 T N 6.112 120.604 114.554 -0.103 0.000 2.890 231 T HA 0.650 5.001 4.350 0.001 0.000 0.295 231 T C -1.093 173.582 174.700 -0.042 0.000 0.993 231 T CA -0.313 61.736 62.100 -0.084 0.000 0.979 231 T CB 1.023 69.854 68.868 -0.061 0.000 0.967 231 T HN 0.283 nan 8.240 nan 0.000 0.441 232 L N 2.732 123.968 121.223 0.023 0.000 2.354 232 L HA 0.965 5.305 4.340 0.001 0.000 0.269 232 L C -0.157 176.748 176.870 0.058 0.000 1.005 232 L CA -0.703 54.174 54.840 0.061 0.000 0.819 232 L CB 1.704 43.864 42.059 0.169 0.000 1.311 232 L HN 0.848 nan 8.230 nan 0.000 0.423 233 A N 0.609 123.446 122.820 0.027 0.000 2.566 233 A HA 1.027 5.347 4.320 0.001 0.000 0.292 233 A C -0.262 177.328 177.584 0.009 0.000 1.112 233 A CA 0.127 52.173 52.037 0.015 0.000 0.707 233 A CB 1.869 20.863 19.000 -0.009 0.000 1.302 233 A HN 1.141 nan 8.150 nan 0.000 0.409 234 G N -0.153 108.649 108.800 0.004 0.000 2.373 234 G HA2 0.302 4.262 3.960 0.001 0.000 0.250 234 G HA3 0.302 4.262 3.960 0.001 0.000 0.250 234 G C -1.263 173.636 174.900 -0.001 0.000 1.304 234 G CA -0.700 44.399 45.100 -0.001 0.000 0.948 234 G HN 0.759 nan 8.290 nan 0.000 0.474 235 K N 0.720 121.117 120.400 -0.004 0.000 2.382 235 K HA 0.234 4.554 4.320 0.001 0.000 0.275 235 K C 1.266 177.862 176.600 -0.005 0.000 1.009 235 K CA 0.302 56.586 56.287 -0.005 0.000 0.970 235 K CB 1.795 34.291 32.500 -0.007 0.000 0.934 235 K HN 0.679 nan 8.250 nan 0.000 0.479 236 E N 2.301 122.499 120.200 -0.003 0.000 2.049 236 E HA -0.240 4.111 4.350 0.001 0.000 0.198 236 E C 1.847 178.440 176.600 -0.012 0.000 1.007 236 E CA 1.889 58.287 56.400 -0.003 0.000 0.809 236 E CB -0.176 29.524 29.700 -0.000 0.000 0.749 236 E HN 0.876 nan 8.360 nan 0.000 0.450 237 G N 0.740 109.531 108.800 -0.015 0.000 2.440 237 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 237 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 237 G C 1.231 176.112 174.900 -0.032 0.000 1.154 237 G CA 1.086 46.172 45.100 -0.023 0.000 0.767 237 G HN 0.285 nan 8.290 nan 0.000 0.552 238 D N 0.302 120.685 120.400 -0.028 0.000 2.117 238 D HA -0.100 4.540 4.640 0.001 0.000 0.197 238 D C 2.757 179.028 176.300 -0.048 0.000 0.987 238 D CA 0.885 54.864 54.000 -0.035 0.000 0.829 238 D CB -0.473 40.312 40.800 -0.025 0.000 0.961 238 D HN 0.210 nan 8.370 nan 0.000 0.460 239 V N 1.129 121.023 119.914 -0.034 0.000 2.407 239 V HA -0.207 3.914 4.120 0.001 0.000 0.248 239 V C 2.268 178.308 176.094 -0.090 0.000 1.055 239 V CA 1.563 63.843 62.300 -0.034 0.000 1.049 239 V CB -0.418 31.414 31.823 0.016 0.000 0.662 239 V HN 0.171 nan 8.190 nan 0.000 0.455 240 E N -0.585 119.571 120.200 -0.074 0.000 2.106 240 E HA -0.174 4.176 4.350 0.001 0.000 0.192 240 E C 2.370 178.887 176.600 -0.137 0.000 0.984 240 E CA 0.873 57.215 56.400 -0.097 0.000 0.806 240 E CB -0.070 29.596 29.700 -0.056 0.000 0.750 240 E HN 0.499 nan 8.360 nan 0.000 0.458 241 E N 0.574 120.708 120.200 -0.111 0.000 2.038 241 E HA -0.202 4.149 4.350 0.001 0.000 0.195 241 E C 2.097 178.596 176.600 -0.169 0.000 1.000 241 E CA 1.173 57.504 56.400 -0.114 0.000 0.803 241 E CB -0.305 29.348 29.700 -0.079 0.000 0.750 241 E HN 0.235 nan 8.360 nan 0.000 0.448 242 A N 1.342 124.050 122.820 -0.187 0.000 1.908 242 A HA -0.149 4.171 4.320 0.001 0.000 0.218 242 A C 2.411 179.705 177.584 -0.484 0.000 1.181 242 A CA 2.330 54.222 52.037 -0.241 0.000 0.627 242 A CB -0.611 18.287 19.000 -0.169 0.000 0.818 242 A HN 0.286 nan 8.150 nan 0.000 0.445 243 A N -0.134 122.272 122.820 -0.691 0.000 1.877 243 A HA 0.154 4.475 4.320 0.001 0.000 0.216 243 A C 2.549 179.768 177.584 -0.608 0.000 1.186 243 A CA 2.208 53.513 52.037 -1.221 0.000 0.620 243 A CB -1.150 17.353 19.000 -0.830 0.000 0.822 243 A HN 1.112 nan 8.150 nan 0.000 0.443 244 A N -0.108 122.513 122.820 -0.332 0.000 1.883 244 A HA 0.092 4.413 4.320 0.001 0.000 0.217 244 A C 2.508 179.997 177.584 -0.159 0.000 1.186 244 A CA 2.364 54.288 52.037 -0.188 0.000 0.624 244 A CB -1.078 17.846 19.000 -0.127 0.000 0.822 244 A HN 1.142 nan 8.150 nan 0.000 0.444 245 A N -0.449 122.270 122.820 -0.169 0.000 1.969 245 A HA 0.209 4.529 4.320 0.001 0.000 0.218 245 A C 2.449 179.977 177.584 -0.094 0.000 1.169 245 A CA 1.936 53.907 52.037 -0.110 0.000 0.635 245 A CB -0.849 18.093 19.000 -0.096 0.000 0.810 245 A HN 1.012 nan 8.150 nan 0.000 0.445 246 A N 0.206 122.934 122.820 -0.153 0.000 1.873 246 A HA -0.020 4.300 4.320 0.001 0.000 0.215 246 A C 1.968 179.562 177.584 0.016 0.000 1.186 246 A CA 1.544 53.553 52.037 -0.046 0.000 0.616 246 A CB -0.464 18.532 19.000 -0.007 0.000 0.823 246 A HN 0.383 nan 8.150 nan 0.000 0.442 247 I N -0.052 120.509 120.570 -0.015 0.000 2.226 247 I HA -0.206 3.964 4.170 0.001 0.000 0.245 247 I C 2.520 178.638 176.117 0.001 0.000 1.100 247 I CA 1.411 62.722 61.300 0.018 0.000 1.374 247 I CB -1.451 36.549 38.000 0.001 0.000 1.057 247 I HN 0.348 nan 8.210 nan 0.000 0.413 248 R N 0.669 121.158 120.500 -0.018 0.000 2.105 248 R HA -0.143 4.197 4.340 0.001 0.000 0.239 248 R C 2.363 178.668 176.300 0.008 0.000 1.135 248 R CA 1.585 57.680 56.100 -0.008 0.000 0.967 248 R CB -0.380 29.910 30.300 -0.016 0.000 0.861 248 R HN 0.391 nan 8.270 nan 0.000 0.442 249 A N 0.999 123.826 122.820 0.012 0.000 1.902 249 A HA -0.161 4.160 4.320 0.001 0.000 0.217 249 A C 1.995 179.600 177.584 0.034 0.000 1.181 249 A CA 1.277 53.332 52.037 0.031 0.000 0.623 249 A CB -0.296 18.725 19.000 0.034 0.000 0.818 249 A HN 0.098 nan 8.150 nan 0.000 0.443 250 I N 0.624 121.210 120.570 0.028 0.000 2.315 250 I HA -0.168 4.003 4.170 0.001 0.000 0.248 250 I C 1.723 177.827 176.117 -0.021 0.000 1.117 250 I CA 1.345 62.646 61.300 0.002 0.000 1.404 250 I CB -0.581 37.429 38.000 0.016 0.000 1.071 250 I HN 0.250 nan 8.210 nan 0.000 0.419 251 D N -0.196 120.202 120.400 -0.003 0.000 2.097 251 D HA -0.233 4.407 4.640 0.001 0.000 0.195 251 D C 2.140 178.446 176.300 0.011 0.000 0.989 251 D CA 1.036 55.034 54.000 -0.003 0.000 0.827 251 D CB -0.328 40.472 40.800 0.001 0.000 0.966 251 D HN 0.355 nan 8.370 nan 0.000 0.456 252 Q N 0.074 119.891 119.800 0.027 0.000 2.112 252 Q HA -0.146 4.194 4.340 0.001 0.000 0.206 252 Q C 2.273 178.321 176.000 0.079 0.000 0.987 252 Q CA 1.087 56.925 55.803 0.058 0.000 0.858 252 Q CB -0.176 28.601 28.738 0.064 0.000 0.905 252 Q HN 0.294 nan 8.270 nan 0.000 0.420 253 I N -0.319 120.276 120.570 0.042 0.000 2.163 253 I HA -0.318 3.853 4.170 0.001 0.000 0.243 253 I C 2.169 178.297 176.117 0.019 0.000 1.085 253 I CA 1.347 62.663 61.300 0.027 0.000 1.347 253 I CB -0.130 37.833 38.000 -0.061 0.000 1.044 253 I HN 0.144 nan 8.210 nan 0.000 0.408 254 S N 0.641 116.325 115.700 -0.027 0.000 2.399 254 S HA -0.086 4.384 4.470 0.001 0.000 0.231 254 S C 1.329 175.942 174.600 0.022 0.000 1.022 254 S CA 1.053 59.237 58.200 -0.026 0.000 0.983 254 S CB -0.257 62.917 63.200 -0.042 0.000 0.803 254 S HN 0.445 nan 8.310 nan 0.000 0.480 255 N N 0.480 119.206 118.700 0.044 0.000 2.251 255 N HA 0.181 4.921 4.740 0.001 0.000 0.217 255 N C -0.034 175.518 175.510 0.070 0.000 1.124 255 N CA -0.138 52.936 53.050 0.040 0.000 0.843 255 N CB -0.023 38.478 38.487 0.024 0.000 1.024 255 N HN 0.430 nan 8.380 nan 0.000 0.501 256 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 256 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 256 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 256 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758