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 3hx3_1_A DATA FIRST_RESID 57 DATA SEQUENCE ETREEAVREL QEXVQAQAAS GEELAVAVAE RVQEKDSGFF LRFIRARKFN DATA SEQUENCE VGRAYELLRG YVNFRLQYPE LFDSLSPEAV RCTIEAGYPG VLSSRDKYGR DATA SEQUENCE VVXLFNIENW QSQEITFDEI LQAYCFILEK LLENEETQIN GFCIIENFKG DATA SEQUENCE FTXQQAASLR TSDLRKXVDX LQDSFPAWFK AIHFIHQPWY FTTTYNVVKP DATA SEQUENCE FLKSKLLERV FVHGDDLSGF YQEIDENILP SDFGGTLPKY DGKAVAEQLF 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 57 E HA 0.000 nan 4.350 nan 0.000 0.291 57 E C 0.000 176.603 176.600 0.005 0.000 1.382 57 E CA 0.000 56.401 56.400 0.002 0.000 0.976 57 E CB 0.000 29.709 29.700 0.016 0.000 0.812 58 T N -1.032 113.505 114.554 -0.029 0.000 2.833 58 T HA -0.119 4.221 4.350 -0.018 0.000 0.269 58 T C 1.400 176.144 174.700 0.072 0.000 1.054 58 T CA 1.288 63.358 62.100 -0.050 0.000 1.135 58 T CB 0.114 68.846 68.868 -0.226 0.000 0.869 58 T HN 0.338 nan 8.240 nan 0.000 0.466 59 R N 0.772 121.350 120.500 0.130 0.000 2.062 59 R HA -0.022 4.307 4.340 -0.018 0.000 0.231 59 R C 2.684 179.091 176.300 0.178 0.000 1.136 59 R CA 1.819 58.082 56.100 0.271 0.000 0.948 59 R CB -0.270 30.166 30.300 0.227 0.000 0.845 59 R HN 0.454 nan 8.270 nan 0.000 0.430 60 E N 0.484 120.749 120.200 0.108 0.000 2.110 60 E HA -0.201 4.138 4.350 -0.018 0.000 0.193 60 E C 1.759 178.395 176.600 0.060 0.000 0.988 60 E CA 1.146 57.591 56.400 0.075 0.000 0.804 60 E CB -0.043 29.688 29.700 0.051 0.000 0.745 60 E HN 0.361 nan 8.360 nan 0.000 0.458 61 E N 0.134 120.370 120.200 0.060 0.000 2.077 61 E HA -0.183 4.156 4.350 -0.018 0.000 0.193 61 E C 1.941 178.579 176.600 0.064 0.000 0.989 61 E CA 1.024 57.451 56.400 0.045 0.000 0.800 61 E CB -0.088 29.632 29.700 0.033 0.000 0.746 61 E HN 0.256 nan 8.360 nan 0.000 0.452 62 A N 0.464 123.360 122.820 0.126 0.000 1.898 62 A HA -0.112 4.197 4.320 -0.018 0.000 0.216 62 A C 2.385 180.022 177.584 0.087 0.000 1.181 62 A CA 1.316 53.449 52.037 0.159 0.000 0.620 62 A CB -0.587 18.614 19.000 0.336 0.000 0.819 62 A HN 0.224 nan 8.150 nan 0.000 0.442 63 V N 0.142 120.102 119.914 0.076 0.000 2.343 63 V HA -0.257 3.852 4.120 -0.018 0.000 0.247 63 V C 2.656 178.684 176.094 -0.110 0.000 1.051 63 V CA 2.288 64.590 62.300 0.005 0.000 1.036 63 V CB -0.808 31.043 31.823 0.046 0.000 0.654 63 V HN 0.683 nan 8.190 nan 0.000 0.451 64 R N 0.078 120.541 120.500 -0.061 0.000 2.081 64 R HA -0.196 4.133 4.340 -0.018 0.000 0.235 64 R C 2.270 178.518 176.300 -0.086 0.000 1.131 64 R CA 1.976 58.026 56.100 -0.084 0.000 0.960 64 R CB -0.195 30.081 30.300 -0.040 0.000 0.856 64 R HN 0.631 nan 8.270 nan 0.000 0.436 65 E N 0.344 120.517 120.200 -0.046 0.000 2.072 65 E HA -0.208 4.131 4.350 -0.018 0.000 0.191 65 E C 1.984 178.545 176.600 -0.064 0.000 0.985 65 E CA 1.053 57.429 56.400 -0.041 0.000 0.801 65 E CB -0.136 29.563 29.700 -0.003 0.000 0.750 65 E HN 0.202 nan 8.360 nan 0.000 0.452 66 L N 1.591 122.780 121.223 -0.057 0.000 2.017 66 L HA -0.226 4.104 4.340 -0.018 0.000 0.208 66 L C 2.117 178.911 176.870 -0.126 0.000 1.073 66 L CA 1.819 56.631 54.840 -0.046 0.000 0.745 66 L CB -0.456 41.621 42.059 0.030 0.000 0.894 66 L HN 0.058 nan 8.230 nan 0.000 0.432 67 Q N -0.350 119.293 119.800 -0.262 0.000 2.096 67 Q HA -0.154 4.176 4.340 -0.018 0.000 0.204 67 Q C 0.712 176.621 176.000 -0.151 0.000 0.982 67 Q CA 1.261 56.891 55.803 -0.288 0.000 0.850 67 Q CB -0.200 28.313 28.738 -0.375 0.000 0.901 67 Q HN 0.639 nan 8.270 nan 0.000 0.422 71 Q N 1.000 120.771 119.800 -0.048 0.000 2.083 71 Q HA 0.058 4.388 4.340 -0.018 0.000 0.198 71 Q C 2.323 178.294 176.000 -0.047 0.000 0.969 71 Q CA 2.059 57.843 55.803 -0.032 0.000 0.838 71 Q CB -0.480 28.237 28.738 -0.035 0.000 0.900 71 Q HN 0.690 nan 8.270 nan 0.000 0.436 72 A N 1.160 123.931 122.820 -0.082 0.000 1.902 72 A HA -0.207 4.102 4.320 -0.018 0.000 0.217 72 A C 2.083 179.623 177.584 -0.073 0.000 1.181 72 A CA 1.359 53.349 52.037 -0.079 0.000 0.623 72 A CB -0.342 18.598 19.000 -0.100 0.000 0.818 72 A HN 0.241 nan 8.150 nan 0.000 0.443 73 Q N -0.638 119.096 119.800 -0.110 0.000 2.119 73 Q HA -0.045 4.284 4.340 -0.018 0.000 0.201 73 Q C 2.356 178.362 176.000 0.010 0.000 0.972 73 Q CA 1.469 57.237 55.803 -0.059 0.000 0.847 73 Q CB -0.701 27.978 28.738 -0.099 0.000 0.903 73 Q HN 0.665 nan 8.270 nan 0.000 0.433 74 A N 1.002 123.833 122.820 0.018 0.000 2.015 74 A HA -0.007 4.302 4.320 -0.018 0.000 0.219 74 A C 2.287 179.880 177.584 0.014 0.000 1.163 74 A CA 1.439 53.496 52.037 0.033 0.000 0.646 74 A CB -0.470 18.552 19.000 0.037 0.000 0.806 74 A HN 0.334 nan 8.150 nan 0.000 0.448 75 A N 0.536 123.356 122.820 -0.000 0.000 2.024 75 A HA -0.102 4.207 4.320 -0.018 0.000 0.220 75 A C 2.424 180.008 177.584 -0.000 0.000 1.164 75 A CA 2.115 54.149 52.037 -0.004 0.000 0.643 75 A CB -0.873 18.120 19.000 -0.013 0.000 0.806 75 A HN 1.016 nan 8.150 nan 0.000 0.451 76 S N -1.724 113.978 115.700 0.003 0.000 2.447 76 S HA 0.252 4.711 4.470 -0.018 0.000 0.233 76 S C 1.670 176.275 174.600 0.009 0.000 1.006 76 S CA 1.367 59.570 58.200 0.006 0.000 0.957 76 S CB -0.577 62.628 63.200 0.010 0.000 0.773 76 S HN 1.960 nan 8.310 nan 0.000 0.507 77 G N 0.685 109.493 108.800 0.013 0.000 2.176 77 G HA2 -0.269 3.680 3.960 -0.018 0.000 0.253 77 G HA3 -0.269 3.680 3.960 -0.018 0.000 0.253 77 G C -0.124 174.785 174.900 0.015 0.000 0.979 77 G CA 0.244 45.352 45.100 0.012 0.000 0.641 77 G HN 0.662 nan 8.290 nan 0.000 0.530 78 E N 0.990 121.202 120.200 0.021 0.000 2.465 78 E HA 0.063 4.402 4.350 -0.018 0.000 0.260 78 E C 1.372 177.986 176.600 0.023 0.000 0.980 78 E CA 0.563 56.977 56.400 0.024 0.000 0.927 78 E CB 0.397 30.118 29.700 0.035 0.000 0.934 78 E HN 0.569 nan 8.360 nan 0.000 0.459 79 E N 3.499 123.707 120.200 0.013 0.000 2.049 79 E HA -0.258 4.081 4.350 -0.018 0.000 0.198 79 E C 1.835 178.440 176.600 0.008 0.000 1.007 79 E CA 1.295 57.699 56.400 0.006 0.000 0.809 79 E CB 0.006 29.703 29.700 -0.005 0.000 0.749 79 E HN 0.507 nan 8.360 nan 0.000 0.450 80 L N 0.631 121.859 121.223 0.009 0.000 2.109 80 L HA 0.001 4.331 4.340 -0.018 0.000 0.207 80 L C 2.230 179.118 176.870 0.029 0.000 1.086 80 L CA 2.059 56.901 54.840 0.004 0.000 0.760 80 L CB -0.816 41.236 42.059 -0.011 0.000 0.910 80 L HN 0.192 nan 8.230 nan 0.000 0.437 81 A N -1.013 121.846 122.820 0.064 0.000 1.908 81 A HA -0.171 4.138 4.320 -0.018 0.000 0.218 81 A C 2.269 179.909 177.584 0.094 0.000 1.181 81 A CA 2.117 54.230 52.037 0.127 0.000 0.627 81 A CB -1.116 17.968 19.000 0.139 0.000 0.818 81 A HN 0.298 nan 8.150 nan 0.000 0.445 82 V N -0.266 119.681 119.914 0.055 0.000 2.343 82 V HA -0.236 3.873 4.120 -0.018 0.000 0.247 82 V C 3.028 179.142 176.094 0.034 0.000 1.051 82 V CA 1.914 64.237 62.300 0.039 0.000 1.036 82 V CB -1.188 30.648 31.823 0.023 0.000 0.654 82 V HN 0.625 nan 8.190 nan 0.000 0.451 83 A N -0.271 122.563 122.820 0.024 0.000 1.930 83 A HA -0.133 4.177 4.320 -0.018 0.000 0.217 83 A C 2.387 179.985 177.584 0.023 0.000 1.175 83 A CA 1.871 53.915 52.037 0.011 0.000 0.627 83 A CB -0.604 18.391 19.000 -0.009 0.000 0.815 83 A HN 0.332 nan 8.150 nan 0.000 0.443 84 V N -0.021 119.919 119.914 0.042 0.000 2.287 84 V HA -0.280 3.829 4.120 -0.018 0.000 0.248 84 V C 3.072 179.222 176.094 0.093 0.000 1.053 84 V CA 2.014 64.353 62.300 0.065 0.000 1.027 84 V CB -1.310 30.564 31.823 0.084 0.000 0.646 84 V HN 0.617 nan 8.190 nan 0.000 0.447 85 A N -0.430 122.449 122.820 0.098 0.000 1.883 85 A HA -0.306 4.003 4.320 -0.018 0.000 0.217 85 A C 2.302 179.924 177.584 0.063 0.000 1.186 85 A CA 2.175 54.267 52.037 0.091 0.000 0.624 85 A CB -0.584 18.458 19.000 0.069 0.000 0.822 85 A HN 0.637 nan 8.150 nan 0.000 0.444 86 E N -0.779 119.445 120.200 0.040 0.000 2.077 86 E HA -0.199 4.140 4.350 -0.018 0.000 0.193 86 E C 1.886 178.492 176.600 0.011 0.000 0.989 86 E CA 0.912 57.325 56.400 0.022 0.000 0.800 86 E CB -0.010 29.697 29.700 0.011 0.000 0.746 86 E HN 0.344 nan 8.360 nan 0.000 0.452 87 R N 0.060 120.565 120.500 0.008 0.000 2.299 87 R HA -0.007 4.322 4.340 -0.018 0.000 0.197 87 R C 1.761 178.031 176.300 -0.049 0.000 0.971 87 R CA 0.724 56.813 56.100 -0.019 0.000 1.030 87 R CB 0.458 30.747 30.300 -0.019 0.000 0.932 87 R HN 0.279 nan 8.270 nan 0.000 0.477 88 V N -1.492 118.412 119.914 -0.017 0.000 3.276 88 V HA 0.082 4.191 4.120 -0.018 0.000 0.319 88 V C 1.745 177.848 176.094 0.014 0.000 1.427 88 V CA -0.113 62.136 62.300 -0.085 0.000 1.102 88 V CB 0.307 32.155 31.823 0.042 0.000 1.020 88 V HN 0.110 nan 8.190 nan 0.000 0.456 89 Q N 1.058 120.873 119.800 0.026 0.000 2.291 89 Q HA -0.122 4.207 4.340 -0.018 0.000 0.205 89 Q C 1.455 177.476 176.000 0.035 0.000 0.970 89 Q CA 2.066 57.901 55.803 0.054 0.000 0.876 89 Q CB -0.327 28.431 28.738 0.034 0.000 0.935 89 Q HN 0.780 nan 8.270 nan 0.000 0.455 90 E N 0.615 120.801 120.200 -0.023 0.000 2.472 90 E HA 0.085 4.424 4.350 -0.018 0.000 0.196 90 E C -0.199 176.368 176.600 -0.056 0.000 1.033 90 E CA -0.201 56.182 56.400 -0.030 0.000 0.886 90 E CB 0.433 30.107 29.700 -0.045 0.000 0.944 90 E HN 0.167 nan 8.360 nan 0.000 0.492 91 K N 2.703 123.025 120.400 -0.131 0.000 2.326 91 K HA 0.038 4.347 4.320 -0.018 0.000 0.275 91 K C 0.036 176.677 176.600 0.067 0.000 1.018 91 K CA -0.062 56.075 56.287 -0.250 0.000 0.962 91 K CB 0.533 32.514 32.500 -0.866 0.000 0.953 91 K HN 0.086 nan 8.250 nan 0.000 0.475 92 D N -0.355 120.094 120.400 0.082 0.000 2.423 92 D HA 0.105 4.734 4.640 -0.018 0.000 0.255 92 D C 0.599 177.110 176.300 0.352 0.000 1.174 92 D CA -0.533 53.582 54.000 0.193 0.000 1.008 92 D CB 0.447 41.317 40.800 0.116 0.000 1.101 92 D HN 0.182 nan 8.370 nan 0.000 0.516 93 S N -0.734 115.151 115.700 0.309 0.000 2.399 93 S HA -0.038 4.421 4.470 -0.018 0.000 0.231 93 S C 1.975 176.759 174.600 0.307 0.000 1.022 93 S CA 1.159 59.570 58.200 0.352 0.000 0.983 93 S CB -0.759 62.560 63.200 0.198 0.000 0.803 93 S HN 0.736 nan 8.310 nan 0.000 0.480 94 G N 0.768 109.690 108.800 0.203 0.000 2.440 94 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.218 94 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.218 94 G C 1.217 176.193 174.900 0.127 0.000 1.154 94 G CA 0.815 45.993 45.100 0.131 0.000 0.767 94 G HN 0.539 nan 8.290 nan 0.000 0.552 95 F N 0.833 120.776 119.950 -0.011 0.000 2.102 95 F HA 0.020 4.535 4.527 -0.020 0.000 0.298 95 F C 2.266 178.053 175.800 -0.021 0.000 1.105 95 F CA 1.358 59.292 58.000 -0.110 0.000 1.239 95 F CB -0.196 38.640 39.000 -0.273 0.000 0.991 95 F HN 0.114 nan 8.300 nan 0.000 0.474 96 F N 0.444 120.544 119.950 0.251 0.000 2.171 96 F HA -0.149 4.368 4.527 -0.017 0.000 0.300 96 F C 2.262 178.119 175.800 0.096 0.000 1.090 96 F CA 1.154 59.252 58.000 0.164 0.000 1.293 96 F CB -0.975 38.133 39.000 0.180 0.000 1.013 96 F HN -0.044 nan 8.300 nan 0.000 0.486 97 L N -0.357 120.991 121.223 0.207 0.000 2.127 97 L HA -0.226 4.103 4.340 -0.018 0.000 0.211 97 L C 2.510 179.360 176.870 -0.033 0.000 1.089 97 L CA 1.164 56.041 54.840 0.062 0.000 0.757 97 L CB -0.479 41.613 42.059 0.056 0.000 0.899 97 L HN 0.104 nan 8.230 nan 0.000 0.434 98 R N -0.556 119.884 120.500 -0.101 0.000 2.096 98 R HA -0.197 4.132 4.340 -0.018 0.000 0.240 98 R C 2.189 178.414 176.300 -0.125 0.000 1.139 98 R CA 1.810 57.776 56.100 -0.225 0.000 0.952 98 R CB -0.502 29.444 30.300 -0.591 0.000 0.854 98 R HN 0.225 nan 8.270 nan 0.000 0.436 99 F N 0.298 120.229 119.950 -0.032 0.000 2.163 99 F HA -0.051 4.465 4.527 -0.020 0.000 0.297 99 F C 2.222 177.978 175.800 -0.073 0.000 1.094 99 F CA 0.803 58.791 58.000 -0.021 0.000 1.290 99 F CB -0.331 38.612 39.000 -0.095 0.000 1.017 99 F HN -0.090 nan 8.300 nan 0.000 0.483 100 I N 0.064 120.677 120.570 0.071 0.000 2.179 100 I HA -0.286 3.873 4.170 -0.018 0.000 0.242 100 I C 2.439 178.340 176.117 -0.360 0.000 1.088 100 I CA 1.472 62.693 61.300 -0.133 0.000 1.357 100 I CB -0.374 37.517 38.000 -0.183 0.000 1.051 100 I HN 0.034 nan 8.210 nan 0.000 0.409 101 R N 0.551 120.838 120.500 -0.355 0.000 2.092 101 R HA -0.043 4.286 4.340 -0.018 0.000 0.231 101 R C 2.363 178.587 176.300 -0.126 0.000 1.119 101 R CA 1.243 57.140 56.100 -0.337 0.000 0.970 101 R CB -0.467 29.718 30.300 -0.192 0.000 0.864 101 R HN 0.334 nan 8.270 nan 0.000 0.440 102 A N 0.945 123.733 122.820 -0.052 0.000 2.125 102 A HA -0.092 4.217 4.320 -0.018 0.000 0.219 102 A C 1.474 178.990 177.584 -0.113 0.000 1.156 102 A CA 1.133 53.129 52.037 -0.070 0.000 0.671 102 A CB 0.021 18.910 19.000 -0.185 0.000 0.794 102 A HN 0.056 nan 8.150 nan 0.000 0.459 103 R N -0.747 119.700 120.500 -0.088 0.000 2.652 103 R HA 0.185 4.514 4.340 -0.018 0.000 0.372 103 R C -0.504 175.792 176.300 -0.007 0.000 1.104 103 R CA -0.102 55.968 56.100 -0.050 0.000 1.072 103 R CB -0.273 30.011 30.300 -0.027 0.000 1.367 103 R HN 0.572 nan 8.270 nan 0.000 0.577 104 K N 0.493 120.892 120.400 -0.002 0.000 3.148 104 K HA -0.223 4.086 4.320 -0.018 0.000 0.267 104 K C -0.661 176.097 176.600 0.264 0.000 0.996 104 K CA 0.745 57.110 56.287 0.129 0.000 0.737 104 K CB -1.653 30.917 32.500 0.116 0.000 1.308 104 K HN 0.242 nan 8.250 nan 0.000 0.470 105 F N -2.433 117.543 119.950 0.043 0.000 3.006 105 F HA -0.292 4.224 4.527 -0.017 0.000 0.289 105 F C 0.746 176.570 175.800 0.041 0.000 0.772 105 F CA 0.818 58.846 58.000 0.046 0.000 1.162 105 F CB -1.183 37.839 39.000 0.036 0.000 1.382 105 F HN 0.440 nan 8.300 nan 0.000 0.406 106 N N 1.266 120.048 118.700 0.135 0.000 2.415 106 N HA 0.245 4.974 4.740 -0.018 0.000 0.250 106 N C 1.028 176.589 175.510 0.084 0.000 1.127 106 N CA 0.240 53.349 53.050 0.099 0.000 0.945 106 N CB 1.141 39.670 38.487 0.069 0.000 1.196 106 N HN 0.064 nan 8.380 nan 0.000 0.499 107 V N 3.897 123.865 119.914 0.090 0.000 2.343 107 V HA -0.174 3.935 4.120 -0.018 0.000 0.247 107 V C 2.362 178.516 176.094 0.099 0.000 1.051 107 V CA 2.285 64.636 62.300 0.086 0.000 1.036 107 V CB -0.865 30.996 31.823 0.063 0.000 0.654 107 V HN 0.758 nan 8.190 nan 0.000 0.451 108 G N -0.302 108.547 108.800 0.082 0.000 2.418 108 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.217 108 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.217 108 G C 1.764 176.743 174.900 0.131 0.000 1.158 108 G CA 0.706 45.869 45.100 0.104 0.000 0.771 108 G HN 0.441 nan 8.290 nan 0.000 0.545 109 R N 0.396 120.947 120.500 0.086 0.000 2.092 109 R HA 0.112 4.441 4.340 -0.018 0.000 0.231 109 R C 3.008 179.346 176.300 0.064 0.000 1.119 109 R CA 0.962 57.098 56.100 0.060 0.000 0.970 109 R CB -0.303 30.016 30.300 0.032 0.000 0.864 109 R HN 0.344 nan 8.270 nan 0.000 0.440 110 A N 0.441 123.315 122.820 0.090 0.000 1.933 110 A HA -0.221 4.088 4.320 -0.018 0.000 0.218 110 A C 1.952 179.602 177.584 0.111 0.000 1.175 110 A CA 1.163 53.271 52.037 0.119 0.000 0.628 110 A CB -0.642 18.438 19.000 0.133 0.000 0.814 110 A HN 0.454 nan 8.150 nan 0.000 0.444 111 Y N 0.662 120.966 120.300 0.007 0.000 2.242 111 Y HA -0.142 4.398 4.550 -0.016 0.000 0.291 111 Y C 2.256 178.143 175.900 -0.021 0.000 1.137 111 Y CA 2.076 60.165 58.100 -0.019 0.000 1.181 111 Y CB -0.249 38.210 38.460 -0.002 0.000 0.989 111 Y HN 0.416 nan 8.280 nan 0.000 0.527 112 E N 0.473 120.636 120.200 -0.062 0.000 2.077 112 E HA -0.185 4.154 4.350 -0.018 0.000 0.193 112 E C 2.114 178.639 176.600 -0.126 0.000 0.989 112 E CA 1.745 58.070 56.400 -0.125 0.000 0.800 112 E CB -0.631 29.060 29.700 -0.015 0.000 0.746 112 E HN 0.598 nan 8.360 nan 0.000 0.452 113 L N -0.186 121.005 121.223 -0.053 0.000 2.042 113 L HA -0.182 4.147 4.340 -0.018 0.000 0.210 113 L C 2.446 179.315 176.870 -0.002 0.000 1.076 113 L CA 0.964 55.816 54.840 0.020 0.000 0.749 113 L CB -0.476 41.666 42.059 0.139 0.000 0.893 113 L HN 0.281 nan 8.230 nan 0.000 0.432 114 L N -0.081 120.994 121.223 -0.248 0.000 2.083 114 L HA -0.194 4.135 4.340 -0.018 0.000 0.209 114 L C 2.684 179.411 176.870 -0.237 0.000 1.083 114 L CA 1.642 56.190 54.840 -0.487 0.000 0.752 114 L CB -0.491 41.206 42.059 -0.602 0.000 0.899 114 L HN 0.089 nan 8.230 nan 0.000 0.433 115 R N -0.933 119.366 120.500 -0.336 0.000 2.091 115 R HA -0.125 4.204 4.340 -0.018 0.000 0.238 115 R C 2.187 178.440 176.300 -0.079 0.000 1.136 115 R CA 1.274 57.223 56.100 -0.252 0.000 0.959 115 R CB -0.957 29.145 30.300 -0.329 0.000 0.856 115 R HN 0.559 nan 8.270 nan 0.000 0.437 116 G N -0.226 108.553 108.800 -0.034 0.000 2.408 116 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.217 116 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.217 116 G C 1.243 176.196 174.900 0.088 0.000 1.150 116 G CA 0.447 45.564 45.100 0.028 0.000 0.776 116 G HN 0.359 nan 8.290 nan 0.000 0.542 117 Y N 1.092 121.384 120.300 -0.013 0.000 2.145 117 Y HA -0.129 4.412 4.550 -0.014 0.000 0.286 117 Y C 2.764 178.675 175.900 0.018 0.000 1.145 117 Y CA 1.738 59.846 58.100 0.013 0.000 1.148 117 Y CB -0.144 38.392 38.460 0.127 0.000 0.981 117 Y HN 0.036 nan 8.280 nan 0.000 0.507 118 V N 0.690 120.682 119.914 0.130 0.000 2.453 118 V HA -0.264 3.845 4.120 -0.018 0.000 0.247 118 V C 2.097 178.164 176.094 -0.046 0.000 1.048 118 V CA 1.980 64.286 62.300 0.010 0.000 1.049 118 V CB -0.916 30.927 31.823 0.033 0.000 0.672 118 V HN 0.454 nan 8.190 nan 0.000 0.457 119 N N 0.249 118.944 118.700 -0.008 0.000 2.104 119 N HA -0.231 4.498 4.740 -0.018 0.000 0.190 119 N C 1.641 177.156 175.510 0.008 0.000 1.024 119 N CA 1.616 54.658 53.050 -0.013 0.000 0.853 119 N CB -0.359 38.130 38.487 0.004 0.000 1.008 119 N HN 0.435 nan 8.380 nan 0.000 0.424 120 F N 1.086 120.988 119.950 -0.080 0.000 2.161 120 F HA -0.048 4.467 4.527 -0.021 0.000 0.300 120 F C 2.145 177.971 175.800 0.043 0.000 1.089 120 F CA 1.353 59.367 58.000 0.023 0.000 1.282 120 F CB -0.140 38.841 39.000 -0.031 0.000 1.010 120 F HN -0.007 nan 8.300 nan 0.000 0.485 121 R N -0.149 120.256 120.500 -0.159 0.000 2.148 121 R HA -0.030 4.299 4.340 -0.018 0.000 0.223 121 R C 2.216 178.399 176.300 -0.195 0.000 1.088 121 R CA 1.244 57.135 56.100 -0.350 0.000 0.985 121 R CB -0.337 29.590 30.300 -0.623 0.000 0.880 121 R HN 0.356 nan 8.270 nan 0.000 0.451 122 L N 0.161 121.284 121.223 -0.167 0.000 2.109 122 L HA -0.147 4.183 4.340 -0.018 0.000 0.207 122 L C 2.198 178.943 176.870 -0.209 0.000 1.086 122 L CA 1.303 56.056 54.840 -0.146 0.000 0.760 122 L CB -0.246 41.743 42.059 -0.116 0.000 0.910 122 L HN 0.236 nan 8.230 nan 0.000 0.437 123 Q N -1.053 118.547 119.800 -0.333 0.000 2.269 123 Q HA -0.066 4.263 4.340 -0.018 0.000 0.201 123 Q C -0.098 175.405 176.000 -0.827 0.000 0.946 123 Q CA 0.877 56.313 55.803 -0.612 0.000 0.877 123 Q CB 0.387 28.640 28.738 -0.808 0.000 0.963 123 Q HN 0.456 nan 8.270 nan 0.000 0.472 124 Y N -0.406 119.731 120.300 -0.272 0.000 2.480 124 Y HA 0.224 4.753 4.550 -0.035 0.000 0.356 124 Y C -1.810 174.049 175.900 -0.070 0.000 0.922 124 Y CA -2.281 55.663 58.100 -0.259 0.000 1.146 124 Y CB 0.786 38.922 38.460 -0.539 0.000 1.185 124 Y HN 0.068 nan 8.280 nan 0.000 0.624 125 P HA -0.190 nan 4.420 nan 0.000 0.223 125 P C 1.170 178.543 177.300 0.122 0.000 1.151 125 P CA 1.391 64.570 63.100 0.131 0.000 0.787 125 P CB 0.454 32.175 31.700 0.036 0.000 0.788 126 E N 0.991 121.225 120.200 0.056 0.000 2.265 126 E HA -0.139 4.200 4.350 -0.018 0.000 0.196 126 E C 1.860 178.438 176.600 -0.036 0.000 0.996 126 E CA 0.848 57.260 56.400 0.021 0.000 0.832 126 E CB -1.228 28.482 29.700 0.015 0.000 0.756 126 E HN 0.331 nan 8.360 nan 0.000 0.491 127 L N -0.910 120.236 121.223 -0.128 0.000 2.395 127 L HA 0.076 4.405 4.340 -0.018 0.000 0.218 127 L C 1.383 177.877 176.870 -0.626 0.000 1.130 127 L CA 0.615 55.192 54.840 -0.438 0.000 0.826 127 L CB -0.167 41.459 42.059 -0.721 0.000 0.941 127 L HN 0.004 nan 8.230 nan 0.000 0.451 128 F N -2.126 117.855 119.950 0.052 0.000 2.819 128 F HA 0.115 4.631 4.527 -0.018 0.000 0.325 128 F C 1.854 177.685 175.800 0.051 0.000 1.041 128 F CA -0.391 57.648 58.000 0.064 0.000 1.184 128 F CB -0.059 38.969 39.000 0.047 0.000 1.019 128 F HN -0.139 nan 8.300 nan 0.000 0.590 129 D N 0.774 121.282 120.400 0.179 0.000 2.103 129 D HA -0.143 4.486 4.640 -0.018 0.000 0.190 129 D C 1.637 177.992 176.300 0.093 0.000 0.997 129 D CA 2.162 56.231 54.000 0.116 0.000 0.833 129 D CB -0.359 40.486 40.800 0.074 0.000 0.961 129 D HN 0.241 nan 8.370 nan 0.000 0.447 130 S N -0.086 115.657 115.700 0.071 0.000 2.525 130 S HA 0.262 4.721 4.470 -0.018 0.000 0.242 130 S C 0.143 174.779 174.600 0.060 0.000 1.164 130 S CA -0.718 57.518 58.200 0.059 0.000 1.154 130 S CB -0.052 63.173 63.200 0.041 0.000 0.875 130 S HN 0.031 nan 8.310 nan 0.000 0.482 131 L N 3.183 124.457 121.223 0.085 0.000 2.513 131 L HA 0.375 4.704 4.340 -0.018 0.000 0.272 131 L C 0.192 177.114 176.870 0.086 0.000 1.187 131 L CA 0.660 55.553 54.840 0.089 0.000 0.895 131 L CB 0.826 42.974 42.059 0.149 0.000 1.147 131 L HN 0.447 nan 8.230 nan 0.000 0.483 132 S N 6.265 121.996 115.700 0.053 0.000 2.566 132 S HA 0.543 5.002 4.470 -0.018 0.000 0.324 132 S C -1.727 172.879 174.600 0.009 0.000 1.081 132 S CA -1.347 56.876 58.200 0.039 0.000 1.105 132 S CB 1.254 64.462 63.200 0.013 0.000 0.981 132 S HN 0.562 nan 8.310 nan 0.000 0.464 133 P HA -0.165 nan 4.420 nan 0.000 0.216 133 P C 1.250 178.481 177.300 -0.116 0.000 1.150 133 P CA 1.039 64.172 63.100 0.055 0.000 0.843 133 P CB 0.186 32.047 31.700 0.270 0.000 0.787 134 E N -0.324 119.811 120.200 -0.109 0.000 2.051 134 E HA -0.195 4.144 4.350 -0.018 0.000 0.192 134 E C 1.921 178.397 176.600 -0.208 0.000 0.991 134 E CA 1.297 57.580 56.400 -0.197 0.000 0.799 134 E CB -0.514 29.123 29.700 -0.105 0.000 0.748 134 E HN 0.093 nan 8.360 nan 0.000 0.449 135 A N 0.583 123.328 122.820 -0.125 0.000 1.898 135 A HA -0.108 4.201 4.320 -0.018 0.000 0.216 135 A C 2.405 179.920 177.584 -0.115 0.000 1.181 135 A CA 1.352 53.334 52.037 -0.093 0.000 0.620 135 A CB -0.619 18.357 19.000 -0.041 0.000 0.819 135 A HN 0.230 nan 8.150 nan 0.000 0.442 136 V N 0.345 120.167 119.914 -0.152 0.000 2.407 136 V HA -0.286 3.823 4.120 -0.018 0.000 0.248 136 V C 2.634 178.609 176.094 -0.198 0.000 1.055 136 V CA 2.325 64.523 62.300 -0.169 0.000 1.049 136 V CB -0.916 30.714 31.823 -0.322 0.000 0.662 136 V HN 0.731 nan 8.190 nan 0.000 0.455 137 R N -0.265 119.985 120.500 -0.418 0.000 2.083 137 R HA -0.208 4.122 4.340 -0.018 0.000 0.237 137 R C 2.300 178.441 176.300 -0.265 0.000 1.137 137 R CA 2.455 58.202 56.100 -0.589 0.000 0.951 137 R CB -0.756 28.888 30.300 -1.094 0.000 0.851 137 R HN 0.540 nan 8.270 nan 0.000 0.434 138 C N 0.088 119.267 119.300 -0.202 0.000 2.429 138 C HA -0.061 4.389 4.460 -0.018 0.000 0.277 138 C C 2.660 177.626 174.990 -0.040 0.000 1.262 138 C CA 1.355 60.309 59.018 -0.106 0.000 1.733 138 C CB -0.973 26.722 27.740 -0.076 0.000 2.010 138 C HN 0.621 nan 8.230 nan 0.000 0.483 139 T N 1.434 115.983 114.554 -0.008 0.000 2.746 139 T HA -0.109 4.230 4.350 -0.018 0.000 0.267 139 T C 1.621 176.353 174.700 0.054 0.000 1.039 139 T CA 1.459 63.602 62.100 0.071 0.000 1.142 139 T CB -0.288 68.634 68.868 0.090 0.000 0.866 139 T HN 0.499 nan 8.240 nan 0.000 0.444 140 I N 0.898 121.482 120.570 0.024 0.000 2.252 140 I HA -0.121 4.038 4.170 -0.018 0.000 0.245 140 I C 2.613 178.736 176.117 0.009 0.000 1.102 140 I CA 1.229 62.556 61.300 0.044 0.000 1.385 140 I CB -0.393 37.672 38.000 0.108 0.000 1.064 140 I HN 0.304 nan 8.210 nan 0.000 0.414 141 E N 1.080 121.260 120.200 -0.033 0.000 2.160 141 E HA -0.213 4.126 4.350 -0.018 0.000 0.195 141 E C 2.204 178.747 176.600 -0.095 0.000 0.991 141 E CA 1.271 57.633 56.400 -0.064 0.000 0.810 141 E CB -0.191 29.460 29.700 -0.081 0.000 0.742 141 E HN 0.517 nan 8.360 nan 0.000 0.466 142 A N 0.299 123.054 122.820 -0.108 0.000 2.209 142 A HA 0.119 4.428 4.320 -0.018 0.000 0.212 142 A C 1.766 179.057 177.584 -0.488 0.000 1.158 142 A CA 1.060 52.970 52.037 -0.212 0.000 0.742 142 A CB -0.312 18.627 19.000 -0.102 0.000 0.790 142 A HN 0.369 nan 8.150 nan 0.000 0.472 143 G N -2.929 105.694 108.800 -0.295 0.000 2.144 143 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.218 143 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.218 143 G C -0.344 174.412 174.900 -0.238 0.000 0.988 143 G CA 0.155 45.155 45.100 -0.168 0.000 0.659 143 G HN 0.422 nan 8.290 nan 0.000 0.522 144 Y N 1.174 121.507 120.300 0.055 0.000 2.388 144 Y HA 0.529 5.073 4.550 -0.011 0.000 0.328 144 Y C -1.746 174.115 175.900 -0.065 0.000 0.963 144 Y CA -3.141 54.979 58.100 0.033 0.000 1.240 144 Y CB 1.790 40.293 38.460 0.071 0.000 1.118 144 Y HN 0.062 nan 8.280 nan 0.000 0.484 145 P HA 0.379 nan 4.420 nan 0.000 0.282 145 P C 0.187 177.408 177.300 -0.130 0.000 1.287 145 P CA -0.301 62.733 63.100 -0.109 0.000 0.792 145 P CB 1.646 32.955 31.700 -0.652 0.000 1.163 146 G N -1.418 107.231 108.800 -0.252 0.000 2.491 146 G HA2 0.584 4.533 3.960 -0.018 0.000 0.327 146 G HA3 0.584 4.533 3.960 -0.018 0.000 0.327 146 G C -1.368 173.352 174.900 -0.300 0.000 1.189 146 G CA -0.688 44.150 45.100 -0.438 0.000 0.956 146 G HN 0.352 nan 8.290 nan 0.000 0.491 147 V N 0.628 120.459 119.914 -0.137 0.000 2.686 147 V HA 0.358 4.467 4.120 -0.018 0.000 0.306 147 V C -0.025 176.079 176.094 0.018 0.000 1.065 147 V CA -0.660 61.603 62.300 -0.060 0.000 0.894 147 V CB 1.588 33.404 31.823 -0.012 0.000 1.004 147 V HN 0.631 nan 8.190 nan 0.000 0.424 148 L N 2.902 124.109 121.223 -0.028 0.000 2.417 148 L HA 0.261 4.590 4.340 -0.018 0.000 0.268 148 L C 1.779 178.665 176.870 0.026 0.000 1.158 148 L CA 0.114 54.961 54.840 0.011 0.000 0.819 148 L CB 1.677 43.722 42.059 -0.024 0.000 1.112 148 L HN 0.941 nan 8.230 nan 0.000 0.458 149 S N -0.327 115.395 115.700 0.036 0.000 2.428 149 S HA -0.014 4.445 4.470 -0.018 0.000 0.230 149 S C 0.812 175.416 174.600 0.007 0.000 1.014 149 S CA 0.002 58.214 58.200 0.020 0.000 0.957 149 S CB 0.064 63.276 63.200 0.020 0.000 0.784 149 S HN 0.552 nan 8.310 nan 0.000 0.499 150 S N 1.393 117.095 115.700 0.004 0.000 2.565 150 S HA 0.533 4.992 4.470 -0.018 0.000 0.290 150 S C -0.050 174.548 174.600 -0.002 0.000 1.150 150 S CA -0.886 57.312 58.200 -0.004 0.000 1.058 150 S CB 1.302 64.496 63.200 -0.010 0.000 1.032 150 S HN 0.383 nan 8.310 nan 0.000 0.510 151 R N 1.293 121.793 120.500 -0.001 0.000 2.637 151 R HA 0.264 4.593 4.340 -0.018 0.000 0.269 151 R C -0.009 176.293 176.300 0.002 0.000 1.089 151 R CA -0.651 55.455 56.100 0.011 0.000 1.177 151 R CB 0.232 30.541 30.300 0.016 0.000 1.091 151 R HN 0.676 nan 8.270 nan 0.000 0.540 152 D N 0.101 120.514 120.400 0.023 0.000 2.440 152 D HA -0.025 4.605 4.640 -0.018 0.000 0.269 152 D C 0.582 176.867 176.300 -0.025 0.000 1.249 152 D CA -0.477 53.527 54.000 0.006 0.000 1.055 152 D CB 0.375 41.211 40.800 0.060 0.000 1.104 152 D HN 0.519 nan 8.370 nan 0.000 0.561 153 K N -1.269 119.063 120.400 -0.114 0.000 2.365 153 K HA -0.127 4.182 4.320 -0.018 0.000 0.199 153 K C 0.930 177.358 176.600 -0.286 0.000 1.045 153 K CA 0.900 57.043 56.287 -0.240 0.000 0.962 153 K CB -0.472 31.809 32.500 -0.365 0.000 0.759 153 K HN 0.391 nan 8.250 nan 0.000 0.469 154 Y N 0.817 121.095 120.300 -0.037 0.000 2.466 154 Y HA 0.236 4.776 4.550 -0.017 0.000 0.272 154 Y C 1.434 177.326 175.900 -0.015 0.000 1.169 154 Y CA 0.282 58.366 58.100 -0.027 0.000 1.285 154 Y CB 0.595 39.037 38.460 -0.030 0.000 1.078 154 Y HN 0.355 nan 8.280 nan 0.000 0.523 155 G N 0.833 109.691 108.800 0.096 0.000 2.148 155 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.254 155 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.254 155 G C 0.279 175.227 174.900 0.081 0.000 0.981 155 G CA -0.264 44.876 45.100 0.066 0.000 0.670 155 G HN 0.337 nan 8.290 nan 0.000 0.528 156 R N -0.427 120.138 120.500 0.109 0.000 2.490 156 R HA 0.510 4.839 4.340 -0.018 0.000 0.278 156 R C 0.598 176.954 176.300 0.092 0.000 1.069 156 R CA -0.667 55.495 56.100 0.103 0.000 1.080 156 R CB 1.375 31.732 30.300 0.095 0.000 1.030 156 R HN 0.073 nan 8.270 nan 0.000 0.491 157 V N 3.263 123.242 119.914 0.109 0.000 2.637 157 V HA 0.079 4.188 4.120 -0.018 0.000 0.296 157 V C 0.622 176.793 176.094 0.128 0.000 1.046 157 V CA -0.039 62.315 62.300 0.089 0.000 1.066 157 V CB 1.201 33.059 31.823 0.058 0.000 0.968 157 V HN 0.455 nan 8.190 nan 0.000 0.483 161 F N 2.814 122.847 119.950 0.139 0.000 2.607 161 F HA 0.506 5.025 4.527 -0.013 0.000 0.322 161 F C -0.938 175.095 175.800 0.389 0.000 1.176 161 F CA -0.395 57.742 58.000 0.229 0.000 0.977 161 F CB 1.576 40.650 39.000 0.123 0.000 1.242 161 F HN 0.435 nan 8.300 nan 0.000 0.465 162 N N 6.771 125.312 118.700 -0.265 0.000 2.476 162 N HA 0.227 4.956 4.740 -0.018 0.000 0.257 162 N C 0.391 175.575 175.510 -0.542 0.000 0.970 162 N CA -0.181 52.687 53.050 -0.303 0.000 0.938 162 N CB 1.338 39.633 38.487 -0.320 0.000 1.144 162 N HN 0.966 nan 8.380 nan 0.000 0.500 163 I N 1.711 122.073 120.570 -0.348 0.000 3.111 163 I HA 0.012 4.171 4.170 -0.018 0.000 0.272 163 I C 0.785 176.907 176.117 0.008 0.000 1.268 163 I CA 0.196 61.379 61.300 -0.196 0.000 1.467 163 I CB 0.100 38.019 38.000 -0.134 0.000 1.087 163 I HN 0.582 nan 8.210 nan 0.000 0.467 164 E N 1.999 122.185 120.200 -0.023 0.000 2.585 164 E HA -0.188 4.151 4.350 -0.018 0.000 0.252 164 E C 0.097 176.746 176.600 0.080 0.000 0.981 164 E CA 0.240 56.657 56.400 0.030 0.000 0.943 164 E CB 0.149 29.842 29.700 -0.012 0.000 0.923 164 E HN 0.381 nan 8.360 nan 0.000 0.486 165 N N 2.555 121.310 118.700 0.092 0.000 2.828 165 N HA -0.258 4.471 4.740 -0.018 0.000 0.248 165 N C -0.875 174.743 175.510 0.179 0.000 1.044 165 N CA 1.088 54.198 53.050 0.099 0.000 0.851 165 N CB -1.684 36.852 38.487 0.082 0.000 1.136 165 N HN 0.584 nan 8.380 nan 0.000 0.572 166 W N 3.206 124.506 121.300 0.000 0.000 2.397 166 W HA 0.207 4.847 4.660 -0.034 0.000 0.327 166 W C 0.098 176.608 176.519 -0.016 0.000 1.421 166 W CA 0.038 57.348 57.345 -0.059 0.000 1.288 166 W CB 0.193 29.545 29.460 -0.180 0.000 1.312 166 W HN 0.013 nan 8.180 nan 0.000 0.559 167 Q N 4.807 124.425 119.800 -0.302 0.000 2.394 167 Q HA 0.105 4.434 4.340 -0.018 0.000 0.259 167 Q C 1.299 176.903 176.000 -0.660 0.000 1.021 167 Q CA -0.070 55.468 55.803 -0.440 0.000 0.805 167 Q CB 1.334 29.988 28.738 -0.141 0.000 1.226 167 Q HN 0.685 nan 8.270 nan 0.000 0.476 168 S N 1.699 116.790 115.700 -1.015 0.000 2.447 168 S HA -0.203 4.256 4.470 -0.018 0.000 0.233 168 S C 1.642 176.107 174.600 -0.225 0.000 1.006 168 S CA 0.883 58.614 58.200 -0.781 0.000 0.957 168 S CB 0.084 62.776 63.200 -0.848 0.000 0.773 168 S HN 0.667 nan 8.310 nan 0.000 0.507 169 Q N 1.392 121.073 119.800 -0.197 0.000 2.378 169 Q HA 0.084 4.413 4.340 -0.018 0.000 0.205 169 Q C 1.317 177.301 176.000 -0.026 0.000 0.954 169 Q CA 1.192 56.947 55.803 -0.080 0.000 0.901 169 Q CB -0.413 28.277 28.738 -0.079 0.000 0.981 169 Q HN 0.756 nan 8.270 nan 0.000 0.483 170 E N 0.247 120.434 120.200 -0.023 0.000 2.127 170 E HA 0.265 4.604 4.350 -0.018 0.000 0.191 170 E C 0.216 176.881 176.600 0.108 0.000 0.964 170 E CA 0.288 56.712 56.400 0.040 0.000 0.832 170 E CB 0.700 30.428 29.700 0.046 0.000 0.790 170 E HN 0.263 nan 8.360 nan 0.000 0.465 171 I N 2.210 122.885 120.570 0.175 0.000 2.439 171 I HA 0.101 4.260 4.170 -0.018 0.000 0.283 171 I C 0.057 176.404 176.117 0.384 0.000 1.023 171 I CA -0.670 60.801 61.300 0.286 0.000 1.100 171 I CB 1.815 40.057 38.000 0.403 0.000 1.238 171 I HN -0.030 nan 8.210 nan 0.000 0.445 172 T N 1.346 116.066 114.554 0.277 0.000 2.868 172 T HA 0.205 4.545 4.350 -0.018 0.000 0.292 172 T C 1.058 175.996 174.700 0.398 0.000 1.028 172 T CA -0.143 62.145 62.100 0.314 0.000 1.059 172 T CB 1.078 70.067 68.868 0.202 0.000 0.991 172 T HN 0.455 nan 8.240 nan 0.000 0.531 173 F N 0.875 121.021 119.950 0.327 0.000 2.126 173 F HA -0.155 4.382 4.527 0.016 0.000 0.299 173 F C 2.089 177.929 175.800 0.067 0.000 1.096 173 F CA 1.684 59.795 58.000 0.184 0.000 1.255 173 F CB -0.077 39.030 39.000 0.179 0.000 0.997 173 F HN 0.617 nan 8.300 nan 0.000 0.479 174 D N 0.283 120.882 120.400 0.333 0.000 2.123 174 D HA -0.194 4.435 4.640 -0.018 0.000 0.196 174 D C 2.068 178.448 176.300 0.134 0.000 0.992 174 D CA 1.517 55.619 54.000 0.169 0.000 0.833 174 D CB -0.379 40.473 40.800 0.087 0.000 0.954 174 D HN 0.444 nan 8.370 nan 0.000 0.455 175 E N -0.131 120.155 120.200 0.143 0.000 2.153 175 E HA -0.105 4.234 4.350 -0.018 0.000 0.194 175 E C 2.273 178.941 176.600 0.114 0.000 0.988 175 E CA 0.414 56.881 56.400 0.112 0.000 0.811 175 E CB 0.022 29.796 29.700 0.124 0.000 0.746 175 E HN 0.337 nan 8.360 nan 0.000 0.466 176 I N 0.778 121.415 120.570 0.111 0.000 2.252 176 I HA -0.253 3.906 4.170 -0.018 0.000 0.245 176 I C 2.207 178.437 176.117 0.189 0.000 1.102 176 I CA 0.882 62.222 61.300 0.066 0.000 1.385 176 I CB -0.134 37.762 38.000 -0.173 0.000 1.064 176 I HN 0.122 nan 8.210 nan 0.000 0.414 177 L N -0.001 121.358 121.223 0.227 0.000 2.141 177 L HA -0.212 4.117 4.340 -0.018 0.000 0.209 177 L C 2.590 179.586 176.870 0.210 0.000 1.094 177 L CA 1.265 56.267 54.840 0.269 0.000 0.763 177 L CB -0.595 41.584 42.059 0.200 0.000 0.908 177 L HN 0.329 nan 8.230 nan 0.000 0.437 178 Q N -0.148 119.720 119.800 0.112 0.000 2.084 178 Q HA -0.205 4.124 4.340 -0.018 0.000 0.202 178 Q C 2.463 178.560 176.000 0.161 0.000 0.978 178 Q CA 1.702 57.545 55.803 0.066 0.000 0.844 178 Q CB -0.232 28.515 28.738 0.015 0.000 0.898 178 Q HN 0.569 nan 8.270 nan 0.000 0.426 179 A N 0.068 122.973 122.820 0.142 0.000 1.877 179 A HA -0.205 4.104 4.320 -0.018 0.000 0.216 179 A C 1.739 179.408 177.584 0.142 0.000 1.186 179 A CA 1.232 53.346 52.037 0.129 0.000 0.620 179 A CB -0.918 18.115 19.000 0.055 0.000 0.822 179 A HN 0.367 nan 8.150 nan 0.000 0.443 180 Y N -0.262 120.079 120.300 0.068 0.000 2.114 180 Y HA -0.343 4.196 4.550 -0.018 0.000 0.282 180 Y C 2.951 178.843 175.900 -0.012 0.000 1.165 180 Y CA 1.693 59.787 58.100 -0.010 0.000 1.148 180 Y CB -0.894 37.553 38.460 -0.022 0.000 0.972 180 Y HN 0.404 nan 8.280 nan 0.000 0.504 181 C N -1.175 118.313 119.300 0.312 0.000 2.440 181 C HA -0.188 4.261 4.460 -0.018 0.000 0.278 181 C C 2.629 177.784 174.990 0.275 0.000 1.295 181 C CA 0.689 59.924 59.018 0.363 0.000 1.738 181 C CB -1.618 26.419 27.740 0.494 0.000 1.987 181 C HN 0.611 nan 8.230 nan 0.000 0.492 182 F N 1.491 121.515 119.950 0.124 0.000 2.134 182 F HA -0.085 4.430 4.527 -0.019 0.000 0.299 182 F C 2.091 177.873 175.800 -0.030 0.000 1.097 182 F CA 1.621 59.663 58.000 0.070 0.000 1.264 182 F CB -0.315 38.733 39.000 0.080 0.000 1.001 182 F HN 0.139 nan 8.300 nan 0.000 0.479 183 I N -0.065 120.573 120.570 0.113 0.000 2.179 183 I HA -0.320 3.839 4.170 -0.018 0.000 0.242 183 I C 2.324 178.299 176.117 -0.238 0.000 1.088 183 I CA 1.275 62.534 61.300 -0.067 0.000 1.357 183 I CB -0.562 37.404 38.000 -0.057 0.000 1.051 183 I HN 0.159 nan 8.210 nan 0.000 0.409 184 L N 0.162 121.204 121.223 -0.301 0.000 2.083 184 L HA -0.199 4.130 4.340 -0.018 0.000 0.209 184 L C 2.650 179.295 176.870 -0.374 0.000 1.083 184 L CA 1.089 55.621 54.840 -0.513 0.000 0.752 184 L CB -0.570 40.904 42.059 -0.974 0.000 0.899 184 L HN 0.236 nan 8.230 nan 0.000 0.433 185 E N 0.245 120.321 120.200 -0.206 0.000 2.085 185 E HA -0.200 4.140 4.350 -0.018 0.000 0.194 185 E C 2.191 178.645 176.600 -0.243 0.000 0.994 185 E CA 1.095 57.413 56.400 -0.137 0.000 0.801 185 E CB -0.050 29.610 29.700 -0.066 0.000 0.743 185 E HN 0.356 nan 8.360 nan 0.000 0.453 186 K N 0.443 120.645 120.400 -0.329 0.000 2.062 186 K HA 0.007 4.316 4.320 -0.018 0.000 0.205 186 K C 2.433 178.885 176.600 -0.248 0.000 1.051 186 K CA 0.394 56.498 56.287 -0.304 0.000 0.941 186 K CB -0.485 31.800 32.500 -0.357 0.000 0.719 186 K HN 0.183 nan 8.250 nan 0.000 0.440 187 L N 0.819 121.883 121.223 -0.265 0.000 2.131 187 L HA -0.130 4.199 4.340 -0.018 0.000 0.210 187 L C 2.168 178.874 176.870 -0.274 0.000 1.092 187 L CA 0.863 55.557 54.840 -0.244 0.000 0.759 187 L CB -0.387 41.513 42.059 -0.266 0.000 0.903 187 L HN 0.078 nan 8.230 nan 0.000 0.435 188 L N -0.625 120.383 121.223 -0.358 0.000 2.610 188 L HA -0.075 4.254 4.340 -0.018 0.000 0.232 188 L C 2.057 178.735 176.870 -0.320 0.000 1.149 188 L CA 0.285 54.853 54.840 -0.453 0.000 0.872 188 L CB -0.305 41.332 42.059 -0.704 0.000 0.992 188 L HN 0.269 nan 8.230 nan 0.000 0.447 189 E N -0.108 119.957 120.200 -0.224 0.000 2.268 189 E HA -0.112 4.227 4.350 -0.018 0.000 0.195 189 E C 0.873 177.400 176.600 -0.122 0.000 0.995 189 E CA 0.127 56.437 56.400 -0.150 0.000 0.836 189 E CB 0.035 29.663 29.700 -0.120 0.000 0.763 189 E HN 0.357 nan 8.360 nan 0.000 0.491 190 N N 1.374 119.993 118.700 -0.134 0.000 2.444 190 N HA -0.034 4.695 4.740 -0.018 0.000 0.271 190 N C 0.300 175.761 175.510 -0.082 0.000 1.069 190 N CA 0.181 53.176 53.050 -0.092 0.000 0.965 190 N CB 1.062 39.498 38.487 -0.084 0.000 1.092 190 N HN 0.065 nan 8.380 nan 0.000 0.476 191 E N 2.453 122.626 120.200 -0.044 0.000 2.152 191 E HA -0.135 4.204 4.350 -0.018 0.000 0.192 191 E C 0.882 177.481 176.600 -0.002 0.000 0.983 191 E CA 0.942 57.329 56.400 -0.022 0.000 0.818 191 E CB 0.305 30.006 29.700 0.003 0.000 0.758 191 E HN 0.703 nan 8.360 nan 0.000 0.467 192 E N 0.153 120.353 120.200 -0.000 0.000 2.072 192 E HA -0.122 4.217 4.350 -0.018 0.000 0.191 192 E C 2.017 178.632 176.600 0.026 0.000 0.985 192 E CA 1.307 57.718 56.400 0.018 0.000 0.801 192 E CB 0.057 29.765 29.700 0.014 0.000 0.750 192 E HN 0.147 nan 8.360 nan 0.000 0.452 193 T N 1.243 115.795 114.554 -0.004 0.000 2.833 193 T HA -0.168 4.171 4.350 -0.018 0.000 0.269 193 T C 1.709 176.416 174.700 0.012 0.000 1.054 193 T CA 0.965 63.062 62.100 -0.005 0.000 1.135 193 T CB -0.145 68.680 68.868 -0.072 0.000 0.869 193 T HN 0.192 nan 8.240 nan 0.000 0.466 194 Q N -0.177 119.606 119.800 -0.030 0.000 2.297 194 Q HA -0.075 4.254 4.340 -0.018 0.000 0.208 194 Q C 1.817 178.014 176.000 0.328 0.000 0.981 194 Q CA 0.899 56.746 55.803 0.073 0.000 0.876 194 Q CB -0.097 28.644 28.738 0.005 0.000 0.921 194 Q HN 0.477 nan 8.270 nan 0.000 0.446 195 I N -0.321 120.357 120.570 0.181 0.000 2.899 195 I HA -0.064 4.095 4.170 -0.018 0.000 0.257 195 I C 1.476 177.675 176.117 0.137 0.000 1.115 195 I CA 0.578 61.964 61.300 0.143 0.000 1.451 195 I CB -1.118 36.933 38.000 0.084 0.000 1.251 195 I HN 0.115 nan 8.210 nan 0.000 0.456 196 N N 1.301 120.073 118.700 0.120 0.000 2.270 196 N HA 0.005 4.734 4.740 -0.018 0.000 0.181 196 N C 1.394 176.975 175.510 0.118 0.000 1.016 196 N CA 1.162 54.271 53.050 0.099 0.000 0.870 196 N CB -0.117 38.422 38.487 0.087 0.000 0.979 196 N HN 0.479 nan 8.380 nan 0.000 0.431 197 G N 0.530 109.457 108.800 0.213 0.000 2.553 197 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.242 197 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.242 197 G C -0.474 174.587 174.900 0.269 0.000 1.277 197 G CA 0.089 45.370 45.100 0.301 0.000 0.910 197 G HN 0.427 nan 8.290 nan 0.000 0.576 198 F N -1.285 118.708 119.950 0.071 0.000 2.643 198 F HA 0.791 5.305 4.527 -0.021 0.000 0.314 198 F C 0.396 176.215 175.800 0.031 0.000 1.096 198 F CA -0.756 57.273 58.000 0.047 0.000 0.953 198 F CB 1.016 40.047 39.000 0.051 0.000 1.345 198 F HN 1.348 nan 8.300 nan 0.000 0.468 199 C N 0.845 120.217 119.300 0.122 0.000 2.913 199 C HA 0.908 5.357 4.460 -0.018 0.000 0.322 199 C C -0.788 174.386 174.990 0.308 0.000 1.292 199 C CA -1.151 57.893 59.018 0.042 0.000 1.649 199 C CB 1.369 29.126 27.740 0.028 0.000 2.139 199 C HN 0.929 nan 8.230 nan 0.000 0.475 200 I N 1.818 122.563 120.570 0.292 0.000 2.498 200 I HA 0.461 4.620 4.170 -0.018 0.000 0.290 200 I C -0.871 175.362 176.117 0.192 0.000 1.032 200 I CA -0.545 60.924 61.300 0.282 0.000 1.073 200 I CB 1.744 39.930 38.000 0.310 0.000 1.251 200 I HN 0.471 nan 8.210 nan 0.000 0.426 201 I N 5.264 125.925 120.570 0.152 0.000 2.362 201 I HA 0.340 4.499 4.170 -0.018 0.000 0.289 201 I C -0.134 176.092 176.117 0.182 0.000 0.994 201 I CA -0.635 60.769 61.300 0.173 0.000 1.158 201 I CB 1.287 39.388 38.000 0.168 0.000 1.315 201 I HN 0.509 nan 8.210 nan 0.000 0.451 202 E N 4.757 124.988 120.200 0.051 0.000 2.114 202 E HA 0.203 4.542 4.350 -0.018 0.000 0.266 202 E C -0.539 176.229 176.600 0.279 0.000 0.896 202 E CA -0.564 55.932 56.400 0.159 0.000 0.750 202 E CB 1.955 31.435 29.700 -0.367 0.000 1.121 202 E HN 0.318 nan 8.360 nan 0.000 0.413 203 N N 3.017 121.958 118.700 0.402 0.000 2.437 203 N HA 0.089 4.818 4.740 -0.018 0.000 0.243 203 N C -0.652 175.090 175.510 0.386 0.000 1.041 203 N CA -0.241 52.944 53.050 0.225 0.000 0.940 203 N CB 0.131 38.519 38.487 -0.166 0.000 1.133 203 N HN 0.272 nan 8.380 nan 0.000 0.506 204 F N 2.375 122.373 119.950 0.080 0.000 2.647 204 F HA 0.248 4.760 4.527 -0.024 0.000 0.300 204 F C 1.715 177.604 175.800 0.149 0.000 1.106 204 F CA -0.412 57.657 58.000 0.115 0.000 1.313 204 F CB 0.246 39.259 39.000 0.022 0.000 1.007 204 F HN 0.429 nan 8.300 nan 0.000 0.536 205 K N 1.008 121.551 120.400 0.238 0.000 2.089 205 K HA -0.135 4.174 4.320 -0.018 0.000 0.210 205 K C 2.004 178.670 176.600 0.109 0.000 1.048 205 K CA 1.780 58.145 56.287 0.131 0.000 0.926 205 K CB -0.735 31.748 32.500 -0.029 0.000 0.714 205 K HN 0.245 nan 8.250 nan 0.000 0.448 206 G N -0.870 107.986 108.800 0.093 0.000 3.448 206 G HA2 0.031 3.980 3.960 -0.018 0.000 0.261 206 G HA3 0.031 3.980 3.960 -0.018 0.000 0.261 206 G C -0.518 174.481 174.900 0.166 0.000 1.173 206 G CA -0.571 44.585 45.100 0.093 0.000 0.835 206 G HN 0.223 nan 8.290 nan 0.000 0.534 207 F N 4.231 124.185 119.950 0.005 0.000 2.506 207 F HA 0.309 4.819 4.527 -0.028 0.000 0.369 207 F C 1.237 177.155 175.800 0.198 0.000 1.114 207 F CA -1.040 56.974 58.000 0.023 0.000 1.121 207 F CB 0.030 39.049 39.000 0.032 0.000 1.104 207 F HN 0.070 nan 8.300 nan 0.000 0.564 211 Q N 0.720 120.418 119.800 -0.170 0.000 2.061 211 Q HA -0.116 4.213 4.340 -0.018 0.000 0.204 211 Q C 1.933 177.947 176.000 0.023 0.000 0.984 211 Q CA 1.968 57.742 55.803 -0.049 0.000 0.846 211 Q CB -0.092 28.702 28.738 0.094 0.000 0.902 211 Q HN 0.485 nan 8.270 nan 0.000 0.421 212 A N 0.986 123.657 122.820 -0.249 0.000 1.908 212 A HA -0.146 4.163 4.320 -0.018 0.000 0.218 212 A C 2.250 179.841 177.584 0.011 0.000 1.181 212 A CA 1.698 53.686 52.037 -0.083 0.000 0.627 212 A CB -0.746 18.013 19.000 -0.401 0.000 0.818 212 A HN 0.417 nan 8.150 nan 0.000 0.445 213 A N -0.081 122.683 122.820 -0.093 0.000 2.066 213 A HA 0.034 4.343 4.320 -0.018 0.000 0.218 213 A C 2.360 179.941 177.584 -0.006 0.000 1.157 213 A CA 1.889 53.893 52.037 -0.055 0.000 0.670 213 A CB -0.640 18.302 19.000 -0.097 0.000 0.804 213 A HN 0.963 nan 8.150 nan 0.000 0.453 214 S N -0.642 115.061 115.700 0.006 0.000 2.501 214 S HA 0.214 4.673 4.470 -0.018 0.000 0.220 214 S C 0.622 175.275 174.600 0.089 0.000 0.997 214 S CA -0.303 57.907 58.200 0.017 0.000 0.919 214 S CB -0.598 62.581 63.200 -0.035 0.000 0.778 214 S HN 0.360 nan 8.310 nan 0.000 0.523 215 L N 2.847 124.171 121.223 0.170 0.000 2.513 215 L HA 0.198 4.527 4.340 -0.018 0.000 0.272 215 L C 0.699 177.653 176.870 0.139 0.000 1.187 215 L CA -0.016 54.973 54.840 0.249 0.000 0.895 215 L CB 0.237 42.505 42.059 0.348 0.000 1.147 215 L HN 0.218 nan 8.230 nan 0.000 0.483 216 R N 2.028 122.586 120.500 0.097 0.000 2.308 216 R HA 0.153 4.482 4.340 -0.018 0.000 0.305 216 R C 1.056 177.335 176.300 -0.035 0.000 1.053 216 R CA -0.446 55.664 56.100 0.016 0.000 0.957 216 R CB 1.263 31.556 30.300 -0.012 0.000 1.022 216 R HN 0.603 nan 8.270 nan 0.000 0.461 217 T N 0.678 115.217 114.554 -0.024 0.000 2.759 217 T HA -0.197 4.142 4.350 -0.018 0.000 0.269 217 T C 1.938 176.556 174.700 -0.137 0.000 1.042 217 T CA 2.114 64.186 62.100 -0.047 0.000 1.140 217 T CB -0.075 68.795 68.868 0.005 0.000 0.864 217 T HN 0.745 nan 8.240 nan 0.000 0.455 218 S N 1.687 117.309 115.700 -0.128 0.000 2.399 218 S HA -0.156 4.304 4.470 -0.018 0.000 0.231 218 S C 1.600 176.053 174.600 -0.245 0.000 1.022 218 S CA 1.124 59.231 58.200 -0.156 0.000 0.983 218 S CB -0.357 62.789 63.200 -0.089 0.000 0.803 218 S HN 0.378 nan 8.310 nan 0.000 0.480 219 D N 1.843 122.040 120.400 -0.338 0.000 2.123 219 D HA 0.092 4.721 4.640 -0.018 0.000 0.200 219 D C 2.013 177.809 176.300 -0.839 0.000 0.976 219 D CA 0.823 54.405 54.000 -0.697 0.000 0.831 219 D CB -0.395 39.849 40.800 -0.925 0.000 0.974 219 D HN 0.377 nan 8.370 nan 0.000 0.469 220 L N 0.523 121.445 121.223 -0.502 0.000 2.046 220 L HA -0.118 4.211 4.340 -0.018 0.000 0.208 220 L C 2.579 179.303 176.870 -0.244 0.000 1.077 220 L CA 1.071 55.750 54.840 -0.269 0.000 0.747 220 L CB -0.236 41.775 42.059 -0.080 0.000 0.896 220 L HN -0.069 nan 8.230 nan 0.000 0.432 221 R N -0.046 120.280 120.500 -0.290 0.000 2.092 221 R HA -0.098 4.231 4.340 -0.018 0.000 0.231 221 R C 1.351 177.511 176.300 -0.234 0.000 1.119 221 R CA 0.624 56.532 56.100 -0.320 0.000 0.970 221 R CB -0.163 29.852 30.300 -0.474 0.000 0.864 221 R HN 0.270 nan 8.270 nan 0.000 0.440 228 Q N 0.368 120.123 119.800 -0.075 0.000 2.339 228 Q HA -0.028 4.301 4.340 -0.018 0.000 0.205 228 Q C 0.926 176.923 176.000 -0.006 0.000 0.925 228 Q CA 1.380 57.175 55.803 -0.013 0.000 0.898 228 Q CB 0.687 29.423 28.738 -0.004 0.000 1.013 228 Q HN 0.400 nan 8.270 nan 0.000 0.504 229 D N -1.122 119.257 120.400 -0.035 0.000 2.615 229 D HA 0.004 4.633 4.640 -0.018 0.000 0.259 229 D C 1.579 177.831 176.300 -0.080 0.000 0.999 229 D CA 0.586 54.579 54.000 -0.012 0.000 0.938 229 D CB -0.151 40.700 40.800 0.084 0.000 1.121 229 D HN 0.013 nan 8.370 nan 0.000 0.487 230 S N -0.668 114.840 115.700 -0.320 0.000 2.362 230 S HA -0.024 4.435 4.470 -0.018 0.000 0.221 230 S C 0.667 175.025 174.600 -0.404 0.000 1.032 230 S CA 0.752 58.605 58.200 -0.578 0.000 0.973 230 S CB -0.007 62.385 63.200 -1.347 0.000 0.849 230 S HN 0.074 nan 8.310 nan 0.000 0.465 231 F N 1.286 121.348 119.950 0.186 0.000 2.835 231 F HA 0.442 4.956 4.527 -0.021 0.000 0.342 231 F C -1.860 174.100 175.800 0.266 0.000 1.202 231 F CA -1.783 56.475 58.000 0.430 0.000 1.240 231 F CB 0.911 40.240 39.000 0.550 0.000 1.005 231 F HN 0.167 nan 8.300 nan 0.000 0.507 232 P HA -0.161 nan 4.420 nan 0.000 0.220 232 P C 1.534 178.786 177.300 -0.080 0.000 1.148 232 P CA 1.454 64.601 63.100 0.077 0.000 0.803 232 P CB 0.272 31.975 31.700 0.004 0.000 0.782 233 A N -1.399 121.204 122.820 -0.362 0.000 2.121 233 A HA -0.087 4.222 4.320 -0.018 0.000 0.218 233 A C 1.844 179.046 177.584 -0.637 0.000 1.154 233 A CA 0.796 52.429 52.037 -0.672 0.000 0.679 233 A CB -1.197 17.096 19.000 -1.179 0.000 0.795 233 A HN 0.249 nan 8.150 nan 0.000 0.458 234 W N -2.626 118.742 121.300 0.112 0.000 2.871 234 W HA 0.298 4.946 4.660 -0.021 0.000 0.267 234 W C 0.213 176.647 176.519 -0.142 0.000 1.180 234 W CA -0.799 56.612 57.345 0.109 0.000 1.463 234 W CB -0.620 29.020 29.460 0.300 0.000 0.966 234 W HN 0.282 nan 8.180 nan 0.000 0.605 235 F N 4.007 123.857 119.950 -0.166 0.000 2.502 235 F HA 0.165 4.685 4.527 -0.012 0.000 0.371 235 F C 1.184 176.718 175.800 -0.442 0.000 1.083 235 F CA 0.342 57.890 58.000 -0.754 0.000 1.174 235 F CB 0.789 39.563 39.000 -0.377 0.000 1.096 235 F HN -0.374 nan 8.300 nan 0.000 0.545 236 K N 4.773 124.413 120.400 -1.267 0.000 2.350 236 K HA 0.469 4.778 4.320 -0.018 0.000 0.196 236 K C -0.185 175.846 176.600 -0.949 0.000 1.084 236 K CA 0.634 56.398 56.287 -0.873 0.000 0.967 236 K CB 0.383 32.580 32.500 -0.505 0.000 0.950 236 K HN 0.565 nan 8.250 nan 0.000 0.512 237 A N 0.819 122.954 122.820 -1.142 0.000 2.594 237 A HA 0.642 4.951 4.320 -0.018 0.000 0.296 237 A C -1.745 175.659 177.584 -0.300 0.000 1.061 237 A CA -0.662 51.032 52.037 -0.572 0.000 0.689 237 A CB 1.148 20.010 19.000 -0.230 0.000 1.280 237 A HN 0.124 nan 8.150 nan 0.000 0.406 238 I N 1.792 122.341 120.570 -0.035 0.000 2.533 238 I HA 0.555 4.714 4.170 -0.018 0.000 0.290 238 I C -1.308 174.766 176.117 -0.072 0.000 1.056 238 I CA -0.472 60.867 61.300 0.064 0.000 1.057 238 I CB 1.425 39.547 38.000 0.203 0.000 1.240 238 I HN 0.754 nan 8.210 nan 0.000 0.423 239 H N 7.544 126.693 119.070 0.131 0.000 2.587 239 H HA 0.334 4.879 4.556 -0.017 0.000 0.325 239 H C -1.339 173.955 175.328 -0.056 0.000 1.012 239 H CA -0.283 55.921 56.048 0.260 0.000 1.213 239 H CB 1.233 31.261 29.762 0.442 0.000 1.431 239 H HN 0.388 nan 8.280 nan 0.000 0.492 240 F N 4.211 124.229 119.950 0.113 0.000 2.410 240 F HA 0.297 4.811 4.527 -0.021 0.000 0.349 240 F C 0.970 176.662 175.800 -0.180 0.000 1.117 240 F CA -0.759 57.129 58.000 -0.186 0.000 1.104 240 F CB 0.879 39.558 39.000 -0.535 0.000 1.122 240 F HN 0.376 nan 8.300 nan 0.000 0.483 241 I N 0.069 120.567 120.570 -0.120 0.000 2.646 241 I HA 0.506 4.666 4.170 -0.018 0.000 0.299 241 I C -0.276 175.727 176.117 -0.191 0.000 1.036 241 I CA -0.855 60.237 61.300 -0.347 0.000 1.074 241 I CB 1.739 39.282 38.000 -0.762 0.000 1.258 241 I HN 0.671 nan 8.210 nan 0.000 0.430 242 H N 0.984 120.012 119.070 -0.071 0.000 2.958 242 H HA -0.130 4.414 4.556 -0.019 0.000 0.274 242 H C -0.080 175.252 175.328 0.008 0.000 1.184 242 H CA 0.992 57.025 56.048 -0.026 0.000 1.143 242 H CB -1.304 28.448 29.762 -0.016 0.000 1.297 242 H HN 0.863 nan 8.280 nan 0.000 0.356 243 Q N 1.512 121.316 119.800 0.007 0.000 2.352 243 Q HA 0.328 4.657 4.340 -0.018 0.000 0.260 243 Q C -2.359 173.639 176.000 -0.004 0.000 0.976 243 Q CA -1.305 54.479 55.803 -0.032 0.000 0.881 243 Q CB 1.415 29.813 28.738 -0.567 0.000 1.235 243 Q HN 0.190 nan 8.270 nan 0.000 0.419 244 P HA 0.027 nan 4.420 nan 0.000 0.277 244 P C 0.925 178.063 177.300 -0.270 0.000 1.271 244 P CA -0.520 62.433 63.100 -0.245 0.000 0.795 244 P CB 0.184 31.450 31.700 -0.723 0.000 1.101 245 W N 1.353 122.528 121.300 -0.209 0.000 2.342 245 W HA -0.219 4.434 4.660 -0.012 0.000 0.297 245 W C 1.281 177.823 176.519 0.039 0.000 1.213 245 W CA 1.086 58.411 57.345 -0.033 0.000 1.251 245 W CB -1.986 27.503 29.460 0.048 0.000 1.136 245 W HN 0.345 nan 8.180 nan 0.000 0.526 246 Y N -1.842 118.023 120.300 -0.725 0.000 2.578 246 Y HA 0.141 4.679 4.550 -0.020 0.000 0.297 246 Y C 2.059 177.925 175.900 -0.056 0.000 1.176 246 Y CA -0.278 57.413 58.100 -0.682 0.000 1.315 246 Y CB -1.953 35.794 38.460 -1.189 0.000 1.031 246 Y HN -0.092 nan 8.280 nan 0.000 0.524 247 F N 1.978 121.884 119.950 -0.072 0.000 2.250 247 F HA -0.185 4.335 4.527 -0.012 0.000 0.301 247 F C 1.973 177.830 175.800 0.095 0.000 1.077 247 F CA 1.827 59.906 58.000 0.132 0.000 1.348 247 F CB -0.446 38.559 39.000 0.007 0.000 1.040 247 F HN 0.079 nan 8.300 nan 0.000 0.509 248 T N -0.554 114.065 114.554 0.110 0.000 2.720 248 T HA -0.210 4.129 4.350 -0.018 0.000 0.268 248 T C 1.911 176.630 174.700 0.032 0.000 1.037 248 T CA 2.108 64.244 62.100 0.060 0.000 1.144 248 T CB -0.610 68.344 68.868 0.144 0.000 0.864 248 T HN 0.308 nan 8.240 nan 0.000 0.444 249 T N 1.671 116.260 114.554 0.059 0.000 2.746 249 T HA -0.107 4.232 4.350 -0.018 0.000 0.267 249 T C 2.294 176.992 174.700 -0.004 0.000 1.039 249 T CA 1.647 63.778 62.100 0.051 0.000 1.142 249 T CB -0.644 68.267 68.868 0.073 0.000 0.866 249 T HN 0.422 nan 8.240 nan 0.000 0.444 250 T N 0.949 115.479 114.554 -0.040 0.000 2.708 250 T HA -0.126 4.213 4.350 -0.018 0.000 0.266 250 T C 1.609 176.161 174.700 -0.247 0.000 1.037 250 T CA 1.383 63.427 62.100 -0.094 0.000 1.146 250 T CB -0.565 68.274 68.868 -0.047 0.000 0.865 250 T HN 0.494 nan 8.240 nan 0.000 0.435 251 Y N 2.728 122.665 120.300 -0.604 0.000 2.128 251 Y HA -0.212 4.330 4.550 -0.014 0.000 0.284 251 Y C 2.245 178.006 175.900 -0.232 0.000 1.154 251 Y CA 1.430 59.222 58.100 -0.513 0.000 1.149 251 Y CB -0.446 37.668 38.460 -0.578 0.000 0.976 251 Y HN 0.103 nan 8.280 nan 0.000 0.505 252 N N -0.083 118.591 118.700 -0.043 0.000 2.205 252 N HA -0.174 4.556 4.740 -0.018 0.000 0.186 252 N C 1.928 177.361 175.510 -0.129 0.000 1.015 252 N CA 1.487 54.500 53.050 -0.062 0.000 0.862 252 N CB -0.586 37.919 38.487 0.029 0.000 0.986 252 N HN 0.323 nan 8.380 nan 0.000 0.429 253 V N 0.411 120.269 119.914 -0.093 0.000 2.407 253 V HA -0.136 3.973 4.120 -0.018 0.000 0.248 253 V C 2.175 178.260 176.094 -0.016 0.000 1.055 253 V CA 1.134 63.413 62.300 -0.034 0.000 1.049 253 V CB -0.213 31.616 31.823 0.011 0.000 0.662 253 V HN 0.088 nan 8.190 nan 0.000 0.455 254 V N -0.327 119.520 119.914 -0.112 0.000 2.878 254 V HA -0.122 3.987 4.120 -0.018 0.000 0.250 254 V C 2.301 178.297 176.094 -0.165 0.000 1.075 254 V CA 1.504 63.773 62.300 -0.050 0.000 1.096 254 V CB -0.528 31.205 31.823 -0.150 0.000 0.724 254 V HN 0.564 nan 8.190 nan 0.000 0.467 255 K N 1.084 121.249 120.400 -0.391 0.000 2.089 255 K HA -0.223 4.086 4.320 -0.018 0.000 0.210 255 K C -0.432 175.996 176.600 -0.287 0.000 1.048 255 K CA 2.133 58.173 56.287 -0.412 0.000 0.926 255 K CB -1.027 31.223 32.500 -0.417 0.000 0.714 255 K HN 0.397 nan 8.250 nan 0.000 0.448 256 P HA -0.087 nan 4.420 nan 0.000 0.225 256 P C 0.374 177.366 177.300 -0.513 0.000 1.148 256 P CA 1.005 63.809 63.100 -0.493 0.000 0.779 256 P CB 0.029 31.299 31.700 -0.717 0.000 0.780 257 F N -1.574 118.320 119.950 -0.093 0.000 2.727 257 F HA 0.177 4.697 4.527 -0.011 0.000 0.302 257 F C 1.032 176.790 175.800 -0.069 0.000 1.097 257 F CA -0.108 57.850 58.000 -0.069 0.000 1.330 257 F CB -0.499 38.463 39.000 -0.064 0.000 1.084 257 F HN -0.235 nan 8.300 nan 0.000 0.578 258 L N 1.583 122.817 121.223 0.018 0.000 2.260 258 L HA 0.266 4.595 4.340 -0.018 0.000 0.289 258 L C 0.330 177.191 176.870 -0.016 0.000 1.057 258 L CA -0.517 54.318 54.840 -0.008 0.000 0.811 258 L CB 0.664 42.686 42.059 -0.062 0.000 1.184 258 L HN -0.053 nan 8.230 nan 0.000 0.429 259 K N 1.024 121.426 120.400 0.003 0.000 2.180 259 K HA 0.065 4.374 4.320 -0.018 0.000 0.251 259 K C 1.284 177.878 176.600 -0.010 0.000 1.014 259 K CA 0.114 56.399 56.287 -0.003 0.000 0.913 259 K CB 0.892 33.396 32.500 0.006 0.000 1.008 259 K HN 0.710 nan 8.250 nan 0.000 0.490 260 S N 1.594 117.286 115.700 -0.013 0.000 2.370 260 S HA -0.211 4.248 4.470 -0.018 0.000 0.226 260 S C 1.531 176.121 174.600 -0.017 0.000 1.033 260 S CA 1.230 59.421 58.200 -0.016 0.000 1.011 260 S CB -0.162 63.030 63.200 -0.014 0.000 0.852 260 S HN 0.517 nan 8.310 nan 0.000 0.457 261 K N 0.602 120.994 120.400 -0.013 0.000 2.063 261 K HA -0.014 4.295 4.320 -0.018 0.000 0.208 261 K C 2.167 178.761 176.600 -0.010 0.000 1.048 261 K CA 1.421 57.698 56.287 -0.016 0.000 0.928 261 K CB -0.445 32.046 32.500 -0.014 0.000 0.713 261 K HN 0.370 nan 8.250 nan 0.000 0.442 262 L N 1.144 122.376 121.223 0.014 0.000 2.072 262 L HA -0.042 4.287 4.340 -0.018 0.000 0.205 262 L C 1.842 178.724 176.870 0.021 0.000 1.079 262 L CA 1.308 56.182 54.840 0.057 0.000 0.752 262 L CB -0.352 41.746 42.059 0.064 0.000 0.906 262 L HN 0.107 nan 8.230 nan 0.000 0.436 263 L N -0.268 120.948 121.223 -0.011 0.000 2.081 263 L HA -0.254 4.075 4.340 -0.018 0.000 0.212 263 L C 2.372 179.183 176.870 -0.099 0.000 1.080 263 L CA 1.615 56.438 54.840 -0.029 0.000 0.754 263 L CB -0.392 41.657 42.059 -0.016 0.000 0.893 263 L HN 0.385 nan 8.230 nan 0.000 0.433 264 E N -0.601 119.538 120.200 -0.102 0.000 2.472 264 E HA -0.157 4.182 4.350 -0.018 0.000 0.200 264 E C 1.591 178.011 176.600 -0.300 0.000 1.046 264 E CA 0.416 56.725 56.400 -0.153 0.000 0.871 264 E CB 0.109 29.766 29.700 -0.071 0.000 0.806 264 E HN 0.436 nan 8.360 nan 0.000 0.533 265 R N 0.230 120.557 120.500 -0.288 0.000 2.393 265 R HA 0.151 4.480 4.340 -0.018 0.000 0.244 265 R C -0.388 175.598 176.300 -0.524 0.000 0.920 265 R CA -0.071 55.814 56.100 -0.359 0.000 1.076 265 R CB 1.000 31.169 30.300 -0.219 0.000 1.119 265 R HN -0.080 nan 8.270 nan 0.000 0.524 266 V N 1.907 121.462 119.914 -0.598 0.000 2.394 266 V HA 0.355 4.464 4.120 -0.018 0.000 0.282 266 V C -0.675 175.000 176.094 -0.698 0.000 1.031 266 V CA -0.404 61.684 62.300 -0.353 0.000 0.881 266 V CB 0.999 32.833 31.823 0.020 0.000 0.982 266 V HN -0.007 nan 8.190 nan 0.000 0.451 267 F N 3.412 123.373 119.950 0.017 0.000 2.529 267 F HA 0.694 5.211 4.527 -0.016 0.000 0.320 267 F C -0.151 175.600 175.800 -0.082 0.000 1.118 267 F CA -0.955 56.995 58.000 -0.084 0.000 0.915 267 F CB 2.134 41.088 39.000 -0.076 0.000 1.161 267 F HN 0.145 nan 8.300 nan 0.000 0.445 268 V N 3.592 123.450 119.914 -0.093 0.000 2.444 268 V HA 0.308 4.417 4.120 -0.018 0.000 0.294 268 V C 0.062 175.995 176.094 -0.268 0.000 1.022 268 V CA -0.527 61.689 62.300 -0.141 0.000 0.850 268 V CB 1.367 33.092 31.823 -0.163 0.000 0.992 268 V HN 0.858 nan 8.190 nan 0.000 0.426 269 H N 3.027 122.075 119.070 -0.037 0.000 2.729 269 H HA 0.273 4.818 4.556 -0.018 0.000 0.263 269 H C 1.517 176.770 175.328 -0.124 0.000 0.961 269 H CA 0.835 56.839 56.048 -0.074 0.000 1.217 269 H CB 1.196 30.868 29.762 -0.149 0.000 1.447 269 H HN 0.901 nan 8.280 nan 0.000 0.496 270 G N 2.147 110.915 108.800 -0.054 0.000 2.611 270 G HA2 -0.350 3.599 3.960 -0.018 0.000 0.301 270 G HA3 -0.350 3.599 3.960 -0.018 0.000 0.301 270 G C 0.438 175.288 174.900 -0.084 0.000 1.233 270 G CA 0.714 45.783 45.100 -0.052 0.000 0.993 270 G HN 0.385 nan 8.290 nan 0.000 0.553 271 D N 0.956 121.368 120.400 0.020 0.000 2.360 271 D HA 0.190 4.819 4.640 -0.018 0.000 0.210 271 D C 0.573 176.888 176.300 0.024 0.000 1.047 271 D CA 0.682 54.734 54.000 0.087 0.000 0.854 271 D CB 0.160 41.050 40.800 0.149 0.000 0.936 271 D HN 0.355 nan 8.370 nan 0.000 0.514 272 D N 0.818 121.218 120.400 -0.001 0.000 2.441 272 D HA 0.090 4.719 4.640 -0.018 0.000 0.221 272 D C 0.790 177.064 176.300 -0.043 0.000 1.156 272 D CA -0.171 53.832 54.000 0.005 0.000 0.896 272 D CB 0.323 41.145 40.800 0.035 0.000 1.028 272 D HN -0.025 nan 8.370 nan 0.000 0.509 273 L N 2.716 123.864 121.223 -0.126 0.000 2.629 273 L HA 0.025 4.355 4.340 -0.018 0.000 0.230 273 L C 2.150 178.894 176.870 -0.210 0.000 1.151 273 L CA -0.005 54.659 54.840 -0.294 0.000 0.924 273 L CB -0.404 41.292 42.059 -0.604 0.000 1.137 273 L HN 0.368 nan 8.230 nan 0.000 0.457 274 S N 0.327 116.010 115.700 -0.029 0.000 2.353 274 S HA -0.176 4.283 4.470 -0.018 0.000 0.222 274 S C 2.077 176.700 174.600 0.039 0.000 1.035 274 S CA 1.377 59.609 58.200 0.052 0.000 1.025 274 S CB -0.940 62.298 63.200 0.063 0.000 0.902 274 S HN 0.424 nan 8.310 nan 0.000 0.440 275 G N 0.600 109.429 108.800 0.048 0.000 2.418 275 G HA2 -0.121 3.829 3.960 -0.018 0.000 0.217 275 G HA3 -0.121 3.829 3.960 -0.018 0.000 0.217 275 G C 1.220 176.105 174.900 -0.025 0.000 1.158 275 G CA 0.780 45.914 45.100 0.056 0.000 0.771 275 G HN 0.513 nan 8.290 nan 0.000 0.545 276 F N 0.757 120.501 119.950 -0.345 0.000 2.095 276 F HA -0.122 4.394 4.527 -0.017 0.000 0.298 276 F C 2.310 177.894 175.800 -0.361 0.000 1.104 276 F CA 1.113 58.704 58.000 -0.682 0.000 1.232 276 F CB -0.279 38.078 39.000 -1.071 0.000 0.987 276 F HN 0.168 nan 8.300 nan 0.000 0.475 277 Y N 0.730 120.830 120.300 -0.333 0.000 2.421 277 Y HA -0.112 4.428 4.550 -0.017 0.000 0.292 277 Y C 2.464 178.188 175.900 -0.293 0.000 1.136 277 Y CA 1.025 58.910 58.100 -0.358 0.000 1.255 277 Y CB -1.193 37.188 38.460 -0.131 0.000 0.991 277 Y HN 0.302 nan 8.280 nan 0.000 0.552 278 Q N -0.517 119.238 119.800 -0.074 0.000 2.230 278 Q HA -0.124 4.205 4.340 -0.018 0.000 0.202 278 Q C 1.753 177.668 176.000 -0.143 0.000 0.963 278 Q CA 0.978 56.730 55.803 -0.086 0.000 0.866 278 Q CB 0.175 28.886 28.738 -0.045 0.000 0.931 278 Q HN 0.390 nan 8.270 nan 0.000 0.452 279 E N -0.202 119.860 120.200 -0.230 0.000 2.075 279 E HA 0.034 4.373 4.350 -0.018 0.000 0.190 279 E C 0.347 176.800 176.600 -0.246 0.000 0.969 279 E CA 0.605 56.889 56.400 -0.194 0.000 0.815 279 E CB 0.632 30.154 29.700 -0.297 0.000 0.776 279 E HN 0.164 nan 8.360 nan 0.000 0.457 280 I N 2.492 122.774 120.570 -0.481 0.000 2.410 280 I HA 0.162 4.321 4.170 -0.018 0.000 0.286 280 I C -0.081 175.851 176.117 -0.308 0.000 1.009 280 I CA -1.155 59.898 61.300 -0.413 0.000 1.111 280 I CB 1.233 38.865 38.000 -0.612 0.000 1.262 280 I HN -0.146 nan 8.210 nan 0.000 0.443 281 D N 5.365 125.651 120.400 -0.190 0.000 2.472 281 D HA -0.103 4.526 4.640 -0.018 0.000 0.248 281 D C 1.270 177.483 176.300 -0.146 0.000 1.174 281 D CA 0.595 54.501 54.000 -0.156 0.000 0.883 281 D CB 0.981 41.708 40.800 -0.122 0.000 1.149 281 D HN 0.663 nan 8.370 nan 0.000 0.488 282 E N 3.330 123.389 120.200 -0.236 0.000 2.209 282 E HA -0.294 4.045 4.350 -0.018 0.000 0.196 282 E C 0.882 177.396 176.600 -0.142 0.000 0.993 282 E CA 0.829 57.051 56.400 -0.296 0.000 0.819 282 E CB 0.133 29.362 29.700 -0.785 0.000 0.745 282 E HN 0.345 nan 8.360 nan 0.000 0.477 283 N N 0.242 118.863 118.700 -0.132 0.000 2.461 283 N HA -0.013 4.717 4.740 -0.018 0.000 0.188 283 N C 1.434 176.918 175.510 -0.044 0.000 1.134 283 N CA 0.445 53.447 53.050 -0.080 0.000 0.878 283 N CB 0.083 38.520 38.487 -0.084 0.000 0.972 283 N HN 0.486 nan 8.380 nan 0.000 0.456 284 I N -3.282 117.264 120.570 -0.040 0.000 4.018 284 I HA 0.304 4.463 4.170 -0.018 0.000 0.337 284 I C -0.454 175.671 176.117 0.012 0.000 1.327 284 I CA -0.182 61.107 61.300 -0.018 0.000 1.100 284 I CB 0.225 38.206 38.000 -0.031 0.000 1.025 284 I HN -0.207 nan 8.210 nan 0.000 0.396 285 L N 2.646 123.893 121.223 0.040 0.000 2.343 285 L HA 0.578 4.907 4.340 -0.018 0.000 0.275 285 L C -2.265 174.695 176.870 0.151 0.000 1.056 285 L CA -1.944 52.957 54.840 0.102 0.000 0.804 285 L CB 1.140 43.314 42.059 0.193 0.000 1.203 285 L HN -0.129 nan 8.230 nan 0.000 0.440 286 P HA 0.031 nan 4.420 nan 0.000 0.272 286 P C 0.372 177.838 177.300 0.277 0.000 1.230 286 P CA -0.356 62.899 63.100 0.259 0.000 0.788 286 P CB 0.636 32.568 31.700 0.386 0.000 0.949 287 S N 0.257 116.073 115.700 0.194 0.000 2.419 287 S HA -0.184 4.275 4.470 -0.018 0.000 0.233 287 S C 1.108 175.792 174.600 0.139 0.000 1.016 287 S CA 1.450 59.739 58.200 0.148 0.000 0.974 287 S CB -1.122 62.134 63.200 0.092 0.000 0.786 287 S HN 0.575 nan 8.310 nan 0.000 0.492 288 D N -0.057 120.428 120.400 0.141 0.000 2.336 288 D HA 0.027 4.656 4.640 -0.018 0.000 0.229 288 D C 0.194 176.338 176.300 -0.259 0.000 1.061 288 D CA 0.001 53.976 54.000 -0.042 0.000 0.875 288 D CB -0.592 40.148 40.800 -0.100 0.000 0.904 288 D HN 0.572 nan 8.370 nan 0.000 0.525 289 F N -0.292 119.736 119.950 0.131 0.000 2.791 289 F HA 0.405 4.920 4.527 -0.020 0.000 0.316 289 F C 1.627 177.573 175.800 0.243 0.000 1.134 289 F CA -0.368 57.728 58.000 0.160 0.000 1.222 289 F CB 1.270 40.363 39.000 0.154 0.000 1.034 289 F HN 0.099 nan 8.300 nan 0.000 0.516 290 G N 0.412 109.414 108.800 0.337 0.000 2.157 290 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.248 290 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.248 290 G C 0.584 175.703 174.900 0.365 0.000 0.979 290 G CA -0.170 45.160 45.100 0.384 0.000 0.650 290 G HN 0.752 nan 8.290 nan 0.000 0.529 291 G N -1.278 107.688 108.800 0.278 0.000 2.642 291 G HA2 0.654 4.603 3.960 -0.018 0.000 0.291 291 G HA3 0.654 4.603 3.960 -0.018 0.000 0.291 291 G C 1.030 175.984 174.900 0.091 0.000 1.345 291 G CA 0.913 46.108 45.100 0.159 0.000 1.043 291 G HN 1.047 nan 8.290 nan 0.000 0.528 292 T N -1.822 112.757 114.554 0.040 0.000 3.069 292 T HA 0.335 4.674 4.350 -0.018 0.000 0.252 292 T C 0.945 175.666 174.700 0.034 0.000 1.053 292 T CA -0.228 61.886 62.100 0.023 0.000 0.964 292 T CB -0.249 68.612 68.868 -0.013 0.000 1.005 292 T HN 0.155 nan 8.240 nan 0.000 0.532 293 L N 1.397 122.652 121.223 0.054 0.000 2.468 293 L HA 0.452 4.781 4.340 -0.018 0.000 0.254 293 L C -2.197 174.714 176.870 0.069 0.000 1.171 293 L CA -2.692 52.181 54.840 0.055 0.000 0.809 293 L CB 0.300 42.398 42.059 0.064 0.000 1.155 293 L HN -0.071 nan 8.230 nan 0.000 0.473 294 P HA -0.026 nan 4.420 nan 0.000 0.268 294 P C -0.813 176.534 177.300 0.079 0.000 1.208 294 P CA -0.230 62.897 63.100 0.045 0.000 0.777 294 P CB 0.375 32.083 31.700 0.014 0.000 0.875 295 K N 2.528 122.970 120.400 0.070 0.000 2.550 295 K HA -0.116 4.193 4.320 -0.018 0.000 0.280 295 K C -0.381 176.287 176.600 0.113 0.000 0.987 295 K CA 0.074 56.422 56.287 0.101 0.000 1.048 295 K CB -0.146 32.387 32.500 0.054 0.000 0.879 295 K HN 0.363 nan 8.250 nan 0.000 0.491 296 Y N 3.524 123.884 120.300 0.099 0.000 2.632 296 Y HA -0.040 4.499 4.550 -0.018 0.000 0.329 296 Y C -0.324 175.590 175.900 0.023 0.000 1.174 296 Y CA 0.424 58.575 58.100 0.085 0.000 1.469 296 Y CB 0.516 39.079 38.460 0.171 0.000 1.242 296 Y HN 0.598 nan 8.280 nan 0.000 0.540 297 D N 4.284 124.194 120.400 -0.817 0.000 2.505 297 D HA 0.252 4.881 4.640 -0.018 0.000 0.250 297 D C 0.884 176.692 176.300 -0.821 0.000 1.164 297 D CA -0.058 53.589 54.000 -0.587 0.000 0.870 297 D CB 1.321 41.937 40.800 -0.306 0.000 1.160 297 D HN 0.809 nan 8.370 nan 0.000 0.549 298 G N 3.227 111.719 108.800 -0.512 0.000 2.498 298 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.219 298 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.219 298 G C 1.334 176.143 174.900 -0.151 0.000 1.119 298 G CA 0.488 45.448 45.100 -0.235 0.000 0.766 298 G HN 0.474 nan 8.290 nan 0.000 0.552 299 K N 0.428 120.726 120.400 -0.169 0.000 2.057 299 K HA -0.012 4.297 4.320 -0.018 0.000 0.207 299 K C 2.948 179.506 176.600 -0.070 0.000 1.049 299 K CA 1.039 57.267 56.287 -0.099 0.000 0.931 299 K CB -0.177 32.265 32.500 -0.097 0.000 0.714 299 K HN 0.277 nan 8.250 nan 0.000 0.440 300 A N 0.962 123.718 122.820 -0.107 0.000 1.858 300 A HA -0.138 4.171 4.320 -0.018 0.000 0.216 300 A C 2.378 179.957 177.584 -0.008 0.000 1.190 300 A CA 1.492 53.492 52.037 -0.061 0.000 0.617 300 A CB -0.810 18.139 19.000 -0.086 0.000 0.827 300 A HN 0.070 nan 8.150 nan 0.000 0.443 301 V N -0.012 119.906 119.914 0.006 0.000 2.252 301 V HA -0.315 3.794 4.120 -0.018 0.000 0.249 301 V C 3.097 179.256 176.094 0.107 0.000 1.056 301 V CA 2.208 64.550 62.300 0.070 0.000 1.022 301 V CB -1.293 30.608 31.823 0.130 0.000 0.641 301 V HN 0.648 nan 8.190 nan 0.000 0.445 302 A N -0.710 122.181 122.820 0.118 0.000 1.892 302 A HA -0.313 3.996 4.320 -0.018 0.000 0.218 302 A C 2.164 179.895 177.584 0.244 0.000 1.188 302 A CA 2.282 54.447 52.037 0.214 0.000 0.631 302 A CB -0.595 18.461 19.000 0.094 0.000 0.822 302 A HN 0.635 nan 8.150 nan 0.000 0.447 303 E N -0.981 119.290 120.200 0.118 0.000 2.110 303 E HA -0.237 4.102 4.350 -0.018 0.000 0.193 303 E C 2.293 178.956 176.600 0.106 0.000 0.988 303 E CA 1.276 57.738 56.400 0.102 0.000 0.804 303 E CB -0.135 29.590 29.700 0.042 0.000 0.745 303 E HN 0.811 nan 8.360 nan 0.000 0.458 304 Q N 0.557 120.404 119.800 0.078 0.000 2.084 304 Q HA -0.193 4.136 4.340 -0.018 0.000 0.202 304 Q C 2.094 178.120 176.000 0.043 0.000 0.978 304 Q CA 1.193 57.025 55.803 0.049 0.000 0.844 304 Q CB 0.014 28.769 28.738 0.028 0.000 0.898 304 Q HN 0.311 nan 8.270 nan 0.000 0.426 305 L N -0.566 120.697 121.223 0.067 0.000 2.095 305 L HA 0.045 4.374 4.340 -0.018 0.000 0.204 305 L C 0.774 177.580 176.870 -0.107 0.000 1.080 305 L CA 0.263 55.079 54.840 -0.040 0.000 0.759 305 L CB -0.123 41.912 42.059 -0.040 0.000 0.914 305 L HN 0.099 nan 8.230 nan 0.000 0.439 306 F N 0.000 120.011 119.950 0.101 0.000 2.286 306 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 306 F CA 0.000 58.059 58.000 0.098 0.000 1.383 306 F CB 0.000 39.042 39.000 0.071 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574