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 3ila_1_E DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVXKE QLKLCLAAEG FXXRLCFLEP TXXXXXXPPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LAXXXXXXXX XXXXXXHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXXX XFDVGLQEDA TGEACWWTMH PASXXXXEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTAXXXLQV DASFMQTLWN MNPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.688 176.000 -0.521 0.000 1.003 12 Q CA 0.000 55.568 55.803 -0.393 0.000 1.022 12 Q CB 0.000 28.640 28.738 -0.163 0.000 1.108 13 F N 0.763 120.711 119.950 -0.004 0.000 2.507 13 F HA 0.560 5.086 4.527 -0.001 0.000 0.327 13 F C 0.539 176.325 175.800 -0.023 0.000 1.068 13 F CA -0.880 57.112 58.000 -0.015 0.000 0.965 13 F CB 1.069 40.056 39.000 -0.022 0.000 1.192 13 F HN 0.314 nan 8.300 nan 0.000 0.476 14 L N 2.640 123.957 121.223 0.158 0.000 2.367 14 L HA 0.667 5.007 4.340 -0.001 0.000 0.275 14 L C 0.441 177.341 176.870 0.051 0.000 1.129 14 L CA -0.067 54.814 54.840 0.068 0.000 0.839 14 L CB 0.408 42.482 42.059 0.024 0.000 1.133 14 L HN 0.856 nan 8.230 nan 0.000 0.453 15 R N 1.130 121.652 120.500 0.036 0.000 2.888 15 R HA 0.696 5.036 4.340 -0.001 0.000 0.266 15 R C -0.108 176.199 176.300 0.013 0.000 1.020 15 R CA -0.279 55.832 56.100 0.018 0.000 0.963 15 R CB 0.740 31.057 30.300 0.028 0.000 1.197 15 R HN 0.675 nan 8.270 nan 0.000 0.481 16 T N -0.290 114.271 114.554 0.011 0.000 2.903 16 T HA 0.342 4.692 4.350 -0.001 0.000 0.314 16 T C -0.323 174.389 174.700 0.019 0.000 1.078 16 T CA 0.687 62.799 62.100 0.020 0.000 1.114 16 T CB 0.552 69.438 68.868 0.030 0.000 0.987 16 T HN 0.806 nan 8.240 nan 0.000 0.548 17 D N -1.037 119.374 120.400 0.019 0.000 3.028 17 D HA -0.118 4.521 4.640 -0.001 0.000 0.207 17 D C -0.596 175.710 176.300 0.010 0.000 1.100 17 D CA 1.239 55.247 54.000 0.014 0.000 0.995 17 D CB -1.293 39.515 40.800 0.014 0.000 1.108 17 D HN 0.703 nan 8.370 nan 0.000 0.421 18 D N 1.038 121.445 120.400 0.012 0.000 2.304 18 D HA 0.208 4.848 4.640 -0.001 0.000 0.250 18 D C 0.540 176.846 176.300 0.010 0.000 1.107 18 D CA 0.165 54.172 54.000 0.011 0.000 0.885 18 D CB 0.589 41.397 40.800 0.015 0.000 1.192 18 D HN 0.166 nan 8.370 nan 0.000 0.436 19 E N 0.770 120.972 120.200 0.004 0.000 2.229 19 E HA 0.380 4.729 4.350 -0.001 0.000 0.283 19 E C -0.178 176.431 176.600 0.014 0.000 1.030 19 E CA -0.631 55.770 56.400 0.002 0.000 0.836 19 E CB 1.362 31.052 29.700 -0.017 0.000 1.068 19 E HN 0.222 nan 8.360 nan 0.000 0.401 20 V N -0.187 119.750 119.914 0.037 0.000 3.130 20 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 20 V C -0.426 175.718 176.094 0.084 0.000 1.158 20 V CA -1.108 61.219 62.300 0.046 0.000 1.029 20 V CB 1.744 33.587 31.823 0.033 0.000 1.057 20 V HN 0.409 nan 8.190 nan 0.000 0.436 21 V N 0.192 120.147 119.914 0.069 0.000 2.604 21 V HA 0.769 4.889 4.120 -0.001 0.000 0.305 21 V C -0.682 175.449 176.094 0.060 0.000 1.043 21 V CA -0.788 61.569 62.300 0.095 0.000 0.888 21 V CB 1.362 33.229 31.823 0.073 0.000 0.995 21 V HN 0.828 nan 8.190 nan 0.000 0.429 22 L N 4.621 125.859 121.223 0.026 0.000 2.260 22 L HA 0.548 4.888 4.340 -0.001 0.000 0.289 22 L C 0.354 177.356 176.870 0.220 0.000 1.057 22 L CA 0.628 55.484 54.840 0.027 0.000 0.811 22 L CB 0.888 42.768 42.059 -0.298 0.000 1.184 22 L HN 0.782 nan 8.230 nan 0.000 0.429 23 Q N 2.753 122.718 119.800 0.274 0.000 2.377 23 Q HA 0.751 5.091 4.340 -0.001 0.000 0.271 23 Q C -1.052 175.030 176.000 0.136 0.000 1.077 23 Q CA -0.802 55.124 55.803 0.204 0.000 0.820 23 Q CB 2.771 31.565 28.738 0.094 0.000 1.347 23 Q HN 0.797 nan 8.270 nan 0.000 0.444 24 C N -1.495 117.769 119.300 -0.061 0.000 2.888 24 C HA 0.942 5.402 4.460 -0.001 0.000 0.308 24 C C 0.079 174.947 174.990 -0.203 0.000 1.213 24 C CA -0.875 57.959 59.018 -0.307 0.000 1.461 24 C CB 0.725 27.955 27.740 -0.850 0.000 1.934 24 C HN 0.978 nan 8.230 nan 0.000 0.474 25 S N 0.858 116.443 115.700 -0.193 0.000 2.480 25 S HA 0.898 5.367 4.470 -0.001 0.000 0.286 25 S C -0.152 174.362 174.600 -0.143 0.000 1.180 25 S CA 0.111 58.234 58.200 -0.129 0.000 1.075 25 S CB 0.549 63.692 63.200 -0.094 0.000 0.996 25 S HN 2.351 nan 8.310 nan 0.000 0.487 26 A N 2.019 124.776 122.820 -0.106 0.000 2.594 26 A HA 0.858 5.178 4.320 -0.001 0.000 0.295 26 A C -0.134 177.413 177.584 -0.061 0.000 1.071 26 A CA -0.315 51.664 52.037 -0.096 0.000 0.685 26 A CB 0.753 19.683 19.000 -0.115 0.000 1.285 26 A HN 1.294 nan 8.150 nan 0.000 0.405 27 T N -0.934 113.590 114.554 -0.050 0.000 2.795 27 T HA 0.813 5.163 4.350 -0.001 0.000 0.282 27 T C 0.044 174.728 174.700 -0.027 0.000 0.980 27 T CA 0.152 62.231 62.100 -0.033 0.000 1.012 27 T CB 0.615 69.467 68.868 -0.028 0.000 0.936 27 T HN 2.198 nan 8.240 nan 0.000 0.457 31 E N 1.490 121.684 120.200 -0.011 0.000 2.256 31 E HA 0.361 4.710 4.350 -0.001 0.000 0.267 31 E C -1.031 175.559 176.600 -0.016 0.000 0.892 31 E CA -0.367 56.026 56.400 -0.012 0.000 0.775 31 E CB 1.745 31.439 29.700 -0.008 0.000 1.207 31 E HN 0.594 nan 8.360 nan 0.000 0.420 32 Q N 4.042 123.831 119.800 -0.018 0.000 2.300 32 Q HA 0.331 4.671 4.340 -0.001 0.000 0.262 32 Q C -0.737 175.249 176.000 -0.022 0.000 1.109 32 Q CA 0.341 56.130 55.803 -0.023 0.000 0.905 32 Q CB -0.274 28.451 28.738 -0.023 0.000 1.280 32 Q HN 0.418 nan 8.270 nan 0.000 0.426 33 L N 1.197 122.403 121.223 -0.028 0.000 2.330 33 L HA 0.866 5.206 4.340 -0.001 0.000 0.271 33 L C 0.535 177.387 176.870 -0.031 0.000 1.013 33 L CA -1.123 53.703 54.840 -0.023 0.000 0.816 33 L CB 2.140 44.189 42.059 -0.017 0.000 1.287 33 L HN 0.641 nan 8.230 nan 0.000 0.435 34 K N 3.363 123.751 120.400 -0.020 0.000 2.339 34 K HA 0.767 5.087 4.320 -0.001 0.000 0.264 34 K C -1.168 175.430 176.600 -0.003 0.000 0.986 34 K CA -0.333 55.942 56.287 -0.019 0.000 0.866 34 K CB 1.041 33.536 32.500 -0.009 0.000 1.103 34 K HN 0.540 nan 8.250 nan 0.000 0.441 35 L N 2.024 123.243 121.223 -0.007 0.000 2.341 35 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 35 L C 0.074 176.986 176.870 0.070 0.000 1.005 35 L CA -1.115 53.739 54.840 0.024 0.000 0.818 35 L CB 1.917 43.983 42.059 0.011 0.000 1.259 35 L HN 0.939 nan 8.230 nan 0.000 0.418 36 C N 1.718 121.061 119.300 0.073 0.000 2.411 36 C HA 0.662 5.121 4.460 -0.001 0.000 0.330 36 C C -0.038 174.983 174.990 0.051 0.000 1.224 36 C CA -1.322 57.752 59.018 0.093 0.000 1.770 36 C CB 0.939 28.719 27.740 0.066 0.000 2.297 36 C HN 0.726 nan 8.230 nan 0.000 0.507 37 L N 3.361 124.620 121.223 0.060 0.000 2.477 37 L HA 0.506 4.845 4.340 -0.001 0.000 0.272 37 L C 0.456 177.318 176.870 -0.013 0.000 1.157 37 L CA 0.852 55.674 54.840 -0.030 0.000 0.889 37 L CB -0.004 41.938 42.059 -0.194 0.000 1.158 37 L HN 1.077 nan 8.230 nan 0.000 0.473 38 A N 4.351 126.991 122.820 -0.299 0.000 2.384 38 A HA 1.011 5.331 4.320 -0.001 0.000 0.312 38 A C -0.870 176.378 177.584 -0.559 0.000 1.113 38 A CA 0.026 51.759 52.037 -0.507 0.000 0.779 38 A CB 1.611 20.012 19.000 -0.997 0.000 1.307 38 A HN 1.106 nan 8.150 nan 0.000 0.436 39 A N -0.565 122.058 122.820 -0.329 0.000 2.588 39 A HA 0.976 5.296 4.320 -0.001 0.000 0.290 39 A C -0.594 176.956 177.584 -0.057 0.000 1.136 39 A CA 0.305 52.181 52.037 -0.267 0.000 0.681 39 A CB 0.969 19.611 19.000 -0.596 0.000 1.282 39 A HN 2.220 nan 8.150 nan 0.000 0.421 40 E N -0.947 119.259 120.200 0.010 0.000 2.343 40 E HA 0.555 4.904 4.350 -0.001 0.000 0.278 40 E C 0.402 177.057 176.600 0.092 0.000 0.910 40 E CA -0.245 56.239 56.400 0.140 0.000 0.757 40 E CB 1.314 31.125 29.700 0.185 0.000 1.218 40 E HN 2.070 nan 8.360 nan 0.000 0.435 41 G N -0.671 108.209 108.800 0.132 0.000 2.683 41 G HA2 0.432 4.391 3.960 -0.001 0.000 0.213 41 G HA3 0.432 4.391 3.960 -0.001 0.000 0.213 41 G C 1.040 175.978 174.900 0.063 0.000 1.142 41 G CA 0.937 46.086 45.100 0.082 0.000 0.793 41 G HN 1.283 nan 8.290 nan 0.000 0.534 46 L N 0.002 121.278 121.223 0.089 0.000 2.461 46 L HA 0.599 4.938 4.340 -0.001 0.000 0.272 46 L C 1.003 177.955 176.870 0.136 0.000 1.197 46 L CA -0.506 54.398 54.840 0.106 0.000 0.836 46 L CB -0.107 42.016 42.059 0.108 0.000 1.105 46 L HN 1.064 nan 8.230 nan 0.000 0.477 47 C N 2.952 122.318 119.300 0.110 0.000 2.463 47 C HA 0.762 5.221 4.460 -0.001 0.000 0.380 47 C C 0.406 175.497 174.990 0.168 0.000 1.264 47 C CA -0.537 58.529 59.018 0.081 0.000 2.161 47 C CB -0.785 26.949 27.740 -0.010 0.000 2.515 47 C HN 0.934 nan 8.230 nan 0.000 0.565 48 F N 0.922 120.895 119.950 0.038 0.000 2.661 48 F HA 0.926 5.452 4.527 -0.001 0.000 0.347 48 F C -1.079 174.758 175.800 0.062 0.000 1.086 48 F CA -1.488 56.539 58.000 0.046 0.000 1.016 48 F CB 0.544 39.565 39.000 0.035 0.000 1.368 48 F HN 0.242 nan 8.300 nan 0.000 0.505 49 L N 0.808 122.147 121.223 0.194 0.000 2.362 49 L HA 0.776 5.115 4.340 -0.001 0.000 0.271 49 L C -0.398 176.581 176.870 0.182 0.000 1.002 49 L CA -0.621 54.267 54.840 0.080 0.000 0.818 49 L CB 1.837 43.960 42.059 0.106 0.000 1.298 49 L HN 0.937 nan 8.230 nan 0.000 0.420 50 E N 2.964 123.214 120.200 0.083 0.000 2.218 50 E HA 0.659 5.008 4.350 -0.001 0.000 0.263 50 E C -2.843 173.801 176.600 0.074 0.000 0.879 50 E CA -1.891 54.584 56.400 0.125 0.000 0.762 50 E CB 1.426 31.199 29.700 0.120 0.000 1.166 50 E HN 0.319 nan 8.360 nan 0.000 0.415 51 P HA 0.219 nan 4.420 nan 0.000 0.272 51 P C 0.472 177.792 177.300 0.034 0.000 1.223 51 P CA -0.145 62.980 63.100 0.042 0.000 0.784 51 P CB 1.015 32.737 31.700 0.036 0.000 0.923 60 P HA 0.020 nan 4.420 nan 0.000 0.218 60 P C -0.487 176.818 177.300 0.009 0.000 1.149 60 P CA 1.399 64.510 63.100 0.018 0.000 0.817 60 P CB 0.091 31.809 31.700 0.030 0.000 0.785 61 D N -2.170 118.236 120.400 0.009 0.000 2.386 61 D HA 0.258 4.898 4.640 -0.001 0.000 0.247 61 D C 0.773 177.054 176.300 -0.031 0.000 1.336 61 D CA -0.574 53.417 54.000 -0.014 0.000 0.976 61 D CB -0.086 40.708 40.800 -0.010 0.000 1.257 61 D HN -0.026 nan 8.370 nan 0.000 0.570 62 L N 1.309 122.507 121.223 -0.041 0.000 2.313 62 L HA 0.429 4.769 4.340 -0.001 0.000 0.214 62 L C 2.333 179.149 176.870 -0.091 0.000 1.119 62 L CA 1.627 56.438 54.840 -0.050 0.000 0.809 62 L CB -1.199 40.838 42.059 -0.037 0.000 0.933 62 L HN 0.652 nan 8.230 nan 0.000 0.449 63 A N -0.050 122.698 122.820 -0.121 0.000 1.969 63 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 63 A C 2.363 179.787 177.584 -0.268 0.000 1.169 63 A CA 2.316 54.241 52.037 -0.187 0.000 0.635 63 A CB -0.794 18.079 19.000 -0.212 0.000 0.810 63 A HN 1.396 nan 8.150 nan 0.000 0.445 64 I N -2.847 117.597 120.570 -0.210 0.000 3.728 64 I HA 0.096 4.265 4.170 -0.001 0.000 0.307 64 I C 2.070 178.145 176.117 -0.069 0.000 1.276 64 I CA 1.260 62.478 61.300 -0.136 0.000 1.285 64 I CB -1.552 36.425 38.000 -0.037 0.000 1.038 64 I HN 0.484 nan 8.210 nan 0.000 0.445 65 C N -0.730 118.502 119.300 -0.114 0.000 2.865 65 C HA 0.315 4.774 4.460 -0.001 0.000 0.280 65 C C 1.553 176.511 174.990 -0.053 0.000 1.255 65 C CA -0.715 58.276 59.018 -0.046 0.000 1.705 65 C CB -0.990 26.743 27.740 -0.011 0.000 2.080 65 C HN 0.789 nan 8.230 nan 0.000 0.591 66 C N 2.447 121.635 119.300 -0.186 0.000 2.629 66 C HA 0.494 4.954 4.460 -0.001 0.000 0.410 66 C C -0.514 174.270 174.990 -0.344 0.000 1.339 66 C CA 0.139 59.059 59.018 -0.164 0.000 1.810 66 C CB -1.877 25.764 27.740 -0.165 0.000 2.549 66 C HN 0.470 nan 8.230 nan 0.000 0.589 67 F N 3.387 123.289 119.950 -0.079 0.000 2.546 67 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 67 F C 0.738 176.490 175.800 -0.079 0.000 1.076 67 F CA -0.297 57.656 58.000 -0.078 0.000 0.928 67 F CB 2.218 41.169 39.000 -0.082 0.000 1.189 67 F HN 0.624 nan 8.300 nan 0.000 0.465 68 T N 0.866 115.476 114.554 0.093 0.000 2.792 68 T HA 0.570 4.920 4.350 -0.001 0.000 0.280 68 T C -0.643 174.085 174.700 0.047 0.000 0.990 68 T CA -0.791 61.331 62.100 0.036 0.000 0.960 68 T CB 0.873 69.730 68.868 -0.019 0.000 0.939 68 T HN 0.438 nan 8.240 nan 0.000 0.439 69 L N 3.488 124.730 121.223 0.032 0.000 2.536 69 L HA 0.227 4.566 4.340 -0.001 0.000 0.282 69 L C 1.822 178.707 176.870 0.025 0.000 1.147 69 L CA -0.169 54.684 54.840 0.021 0.000 0.936 69 L CB 0.040 42.107 42.059 0.013 0.000 1.279 69 L HN 0.877 nan 8.230 nan 0.000 0.461 70 E N 2.599 122.816 120.200 0.029 0.000 2.033 70 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 70 E C 0.804 177.434 176.600 0.049 0.000 0.979 70 E CA 1.220 57.647 56.400 0.046 0.000 0.802 70 E CB 0.388 30.143 29.700 0.093 0.000 0.763 70 E HN 0.666 nan 8.360 nan 0.000 0.449 71 Q N -0.397 119.420 119.800 0.029 0.000 2.456 71 Q HA 0.516 4.855 4.340 -0.001 0.000 0.283 71 Q C -0.819 175.283 176.000 0.171 0.000 1.084 71 Q CA -0.292 55.581 55.803 0.116 0.000 0.801 71 Q CB 1.964 30.834 28.738 0.219 0.000 1.434 71 Q HN 0.056 nan 8.270 nan 0.000 0.419 72 S N 0.996 116.849 115.700 0.254 0.000 2.386 72 S HA 0.550 5.019 4.470 -0.001 0.000 0.152 72 S C -1.145 173.658 174.600 0.338 0.000 1.511 72 S CA -0.225 58.148 58.200 0.289 0.000 1.246 72 S CB -0.759 62.528 63.200 0.146 0.000 1.338 72 S HN 0.607 nan 8.310 nan 0.000 0.409 73 L N 3.344 124.781 121.223 0.357 0.000 2.325 73 L HA 0.571 4.911 4.340 -0.001 0.000 0.279 73 L C 0.924 177.778 176.870 -0.027 0.000 1.054 73 L CA -0.754 54.163 54.840 0.130 0.000 0.804 73 L CB 1.731 43.749 42.059 -0.067 0.000 1.200 73 L HN 0.661 nan 8.230 nan 0.000 0.436 74 S N 1.060 116.601 115.700 -0.264 0.000 2.579 74 S HA 0.123 4.593 4.470 -0.001 0.000 0.275 74 S C 1.263 175.673 174.600 -0.317 0.000 1.345 74 S CA -0.912 56.934 58.200 -0.590 0.000 1.031 74 S CB 1.326 64.110 63.200 -0.693 0.000 0.892 74 S HN 0.359 nan 8.310 nan 0.000 0.529 75 V N 2.199 121.954 119.914 -0.264 0.000 2.317 75 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 75 V C 2.859 178.840 176.094 -0.189 0.000 1.065 75 V CA 2.476 64.660 62.300 -0.193 0.000 1.049 75 V CB -1.246 30.503 31.823 -0.124 0.000 0.651 75 V HN 0.934 nan 8.190 nan 0.000 0.450 76 R N 0.524 120.922 120.500 -0.169 0.000 2.073 76 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 76 R C 2.239 178.450 176.300 -0.148 0.000 1.134 76 R CA 1.765 57.782 56.100 -0.137 0.000 0.952 76 R CB -0.784 29.450 30.300 -0.111 0.000 0.850 76 R HN 0.501 nan 8.270 nan 0.000 0.433 77 A N 0.060 122.780 122.820 -0.166 0.000 2.014 77 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 77 A C 1.959 179.414 177.584 -0.215 0.000 1.163 77 A CA 1.080 53.024 52.037 -0.155 0.000 0.652 77 A CB -0.505 18.420 19.000 -0.124 0.000 0.808 77 A HN 0.357 nan 8.150 nan 0.000 0.449 78 L N -0.175 120.869 121.223 -0.298 0.000 2.027 78 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 78 L C 2.398 179.062 176.870 -0.344 0.000 1.074 78 L CA 2.212 56.782 54.840 -0.451 0.000 0.745 78 L CB -0.718 40.993 42.059 -0.579 0.000 0.898 78 L HN 0.482 nan 8.230 nan 0.000 0.433 79 Q N -0.782 118.868 119.800 -0.249 0.000 2.084 79 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 79 Q C 2.153 178.062 176.000 -0.151 0.000 0.978 79 Q CA 1.612 57.304 55.803 -0.185 0.000 0.844 79 Q CB -0.276 28.376 28.738 -0.143 0.000 0.898 79 Q HN 0.544 nan 8.270 nan 0.000 0.426 80 E N 0.451 120.567 120.200 -0.140 0.000 2.150 80 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 80 E C 1.841 178.376 176.600 -0.108 0.000 0.985 80 E CA 0.714 57.049 56.400 -0.107 0.000 0.814 80 E CB 0.061 29.706 29.700 -0.092 0.000 0.752 80 E HN 0.298 nan 8.360 nan 0.000 0.466 81 M N 0.279 119.794 119.600 -0.142 0.000 2.200 81 M HA -0.062 4.417 4.480 -0.001 0.000 0.265 81 M C 2.093 178.319 176.300 -0.122 0.000 1.066 81 M CA 0.852 56.074 55.300 -0.130 0.000 1.127 81 M CB -0.208 32.288 32.600 -0.173 0.000 1.379 81 M HN 0.117 nan 8.290 nan 0.000 0.420 82 L N -0.153 120.976 121.223 -0.156 0.000 2.395 82 L HA 0.056 4.396 4.340 -0.001 0.000 0.218 82 L C 1.420 178.234 176.870 -0.093 0.000 1.130 82 L CA -0.152 54.610 54.840 -0.130 0.000 0.826 82 L CB -0.669 41.291 42.059 -0.165 0.000 0.941 82 L HN 0.159 nan 8.230 nan 0.000 0.451 99 R N 0.888 121.391 120.500 0.004 0.000 2.438 99 R HA 0.609 4.949 4.340 -0.001 0.000 0.287 99 R C 0.556 176.835 176.300 -0.035 0.000 1.077 99 R CA 0.388 56.479 56.100 -0.014 0.000 1.034 99 R CB -0.566 29.731 30.300 -0.005 0.000 0.993 99 R HN 0.698 nan 8.270 nan 0.000 0.459 100 T N 3.259 117.771 114.554 -0.071 0.000 2.901 100 T HA 0.303 4.652 4.350 -0.001 0.000 0.301 100 T C 0.214 174.821 174.700 -0.155 0.000 1.012 100 T CA -0.220 61.818 62.100 -0.103 0.000 1.135 100 T CB 0.460 69.223 68.868 -0.176 0.000 0.936 100 T HN 0.380 nan 8.240 nan 0.000 0.539 101 L N 3.879 125.020 121.223 -0.137 0.000 2.367 101 L HA 0.365 4.705 4.340 -0.001 0.000 0.275 101 L C -0.041 176.658 176.870 -0.284 0.000 1.129 101 L CA 0.461 55.185 54.840 -0.192 0.000 0.839 101 L CB 0.052 42.031 42.059 -0.134 0.000 1.133 101 L HN 0.489 nan 8.230 nan 0.000 0.453 102 L N 3.225 124.214 121.223 -0.389 0.000 2.342 102 L HA 0.453 4.793 4.340 -0.001 0.000 0.271 102 L C -0.781 175.965 176.870 -0.207 0.000 1.008 102 L CA -0.975 53.669 54.840 -0.328 0.000 0.818 102 L CB 1.244 43.082 42.059 -0.368 0.000 1.296 102 L HN 0.288 nan 8.230 nan 0.000 0.427 103 Y N 1.152 121.446 120.300 -0.010 0.000 2.620 103 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 103 Y C 1.311 177.234 175.900 0.038 0.000 1.186 103 Y CA 1.598 59.708 58.100 0.015 0.000 1.467 103 Y CB 0.700 39.170 38.460 0.018 0.000 1.262 103 Y HN 0.819 nan 8.280 nan 0.000 0.550 104 G N 1.078 109.937 108.800 0.099 0.000 2.284 104 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 104 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 104 G C -0.095 174.828 174.900 0.039 0.000 1.009 104 G CA -0.365 44.729 45.100 -0.010 0.000 0.625 104 G HN 0.671 nan 8.290 nan 0.000 0.501 105 H N 1.210 120.264 119.070 -0.028 0.000 2.679 105 H HA 0.646 5.202 4.556 -0.001 0.000 0.369 105 H C 0.784 176.153 175.328 0.068 0.000 1.178 105 H CA 0.912 56.968 56.048 0.014 0.000 1.419 105 H CB 1.178 30.951 29.762 0.018 0.000 1.458 105 H HN 0.646 nan 8.280 nan 0.000 0.605 106 A N 2.880 125.832 122.820 0.219 0.000 2.276 106 A HA 0.511 4.830 4.320 -0.001 0.000 0.316 106 A C -0.077 177.807 177.584 0.500 0.000 1.229 106 A CA -0.718 51.518 52.037 0.331 0.000 0.851 106 A CB -0.284 18.889 19.000 0.288 0.000 1.165 106 A HN 0.701 nan 8.150 nan 0.000 0.513 107 I N 0.172 120.968 120.570 0.377 0.000 2.577 107 I HA 0.715 4.885 4.170 -0.001 0.000 0.305 107 I C -0.720 175.377 176.117 -0.035 0.000 0.986 107 I CA -1.060 60.362 61.300 0.203 0.000 1.189 107 I CB 1.528 39.589 38.000 0.101 0.000 1.355 107 I HN 0.447 nan 8.210 nan 0.000 0.476 108 L N 5.997 127.026 121.223 -0.323 0.000 2.276 108 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 108 L C -1.029 175.769 176.870 -0.120 0.000 1.024 108 L CA -0.210 54.315 54.840 -0.526 0.000 0.826 108 L CB 1.026 42.516 42.059 -0.949 0.000 1.211 108 L HN 0.588 nan 8.230 nan 0.000 0.422 109 L N 5.621 126.841 121.223 -0.006 0.000 2.257 109 L HA 0.519 4.859 4.340 -0.001 0.000 0.290 109 L C 0.158 177.156 176.870 0.213 0.000 1.044 109 L CA -0.206 54.670 54.840 0.061 0.000 0.810 109 L CB 0.975 42.957 42.059 -0.129 0.000 1.193 109 L HN 0.552 nan 8.230 nan 0.000 0.425 110 R N 2.712 123.303 120.500 0.151 0.000 2.229 110 R HA 0.191 4.531 4.340 -0.001 0.000 0.332 110 R C -0.251 176.038 176.300 -0.019 0.000 0.989 110 R CA -0.663 55.398 56.100 -0.064 0.000 0.842 110 R CB 0.585 30.747 30.300 -0.231 0.000 1.119 110 R HN 0.595 nan 8.270 nan 0.000 0.456 111 H N 3.766 122.712 119.070 -0.206 0.000 3.082 111 H HA 0.008 4.564 4.556 -0.000 0.000 0.275 111 H C 0.668 175.779 175.328 -0.362 0.000 1.032 111 H CA 0.504 56.244 56.048 -0.513 0.000 1.477 111 H CB 1.251 30.765 29.762 -0.413 0.000 1.520 111 H HN 0.857 nan 8.280 nan 0.000 0.521 112 A N 5.157 127.613 122.820 -0.608 0.000 1.902 112 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 112 A C 2.225 179.604 177.584 -0.340 0.000 1.181 112 A CA 1.471 53.276 52.037 -0.387 0.000 0.623 112 A CB -0.602 18.217 19.000 -0.302 0.000 0.818 112 A HN 0.935 nan 8.150 nan 0.000 0.443 113 H N -0.931 117.777 119.070 -0.604 0.000 2.403 113 H HA 0.005 4.560 4.556 -0.001 0.000 0.298 113 H C 2.303 177.513 175.328 -0.196 0.000 1.059 113 H CA 1.483 57.314 56.048 -0.361 0.000 1.363 113 H CB 0.145 29.697 29.762 -0.349 0.000 1.410 113 H HN 0.536 nan 8.280 nan 0.000 0.528 114 S N -0.121 115.504 115.700 -0.124 0.000 2.517 114 S HA 0.233 4.702 4.470 -0.001 0.000 0.214 114 S C 1.660 176.204 174.600 -0.093 0.000 0.991 114 S CA 0.929 59.113 58.200 -0.027 0.000 0.906 114 S CB -0.079 63.238 63.200 0.196 0.000 0.789 114 S HN 0.627 nan 8.310 nan 0.000 0.513 115 R N -0.278 120.125 120.500 -0.161 0.000 3.863 115 R HA -0.172 4.168 4.340 -0.001 0.000 0.313 115 R C 0.302 176.436 176.300 -0.276 0.000 1.202 115 R CA 1.689 57.664 56.100 -0.208 0.000 0.852 115 R CB -3.017 27.194 30.300 -0.148 0.000 1.292 115 R HN 0.644 nan 8.270 nan 0.000 0.519 116 M N -1.791 117.675 119.600 -0.223 0.000 2.792 116 M HA 0.836 5.315 4.480 -0.001 0.000 0.294 116 M C -0.216 175.882 176.300 -0.337 0.000 1.215 116 M CA -1.149 54.028 55.300 -0.205 0.000 0.883 116 M CB 1.687 34.292 32.600 0.009 0.000 1.620 116 M HN 0.230 nan 8.290 nan 0.000 0.511 117 Y N 0.216 120.568 120.300 0.087 0.000 2.446 117 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 117 Y C -0.580 175.401 175.900 0.134 0.000 0.984 117 Y CA -0.945 57.214 58.100 0.098 0.000 1.058 117 Y CB 1.310 39.784 38.460 0.024 0.000 1.220 117 Y HN 0.415 nan 8.280 nan 0.000 0.455 118 L N 3.941 125.352 121.223 0.313 0.000 2.433 118 L HA 0.350 4.690 4.340 -0.001 0.000 0.275 118 L C -0.018 177.112 176.870 0.433 0.000 1.128 118 L CA 0.498 55.478 54.840 0.234 0.000 0.875 118 L CB -0.311 41.699 42.059 -0.081 0.000 1.171 118 L HN 0.700 nan 8.230 nan 0.000 0.463 119 S N 3.803 119.725 115.700 0.369 0.000 2.570 119 S HA 0.425 4.894 4.470 -0.001 0.000 0.286 119 S C -0.576 174.212 174.600 0.313 0.000 1.099 119 S CA -0.953 57.432 58.200 0.308 0.000 0.913 119 S CB 1.310 64.597 63.200 0.146 0.000 1.085 119 S HN 0.712 nan 8.310 nan 0.000 0.480 120 C N 4.216 123.561 119.300 0.076 0.000 2.349 120 C HA 0.512 4.972 4.460 -0.001 0.000 0.348 120 C C 0.286 175.268 174.990 -0.014 0.000 1.223 120 C CA -0.691 58.339 59.018 0.021 0.000 1.746 120 C CB -2.203 25.362 27.740 -0.291 0.000 2.360 120 C HN 0.787 nan 8.230 nan 0.000 0.533 121 L N 5.362 126.638 121.223 0.090 0.000 2.453 121 L HA 0.370 4.710 4.340 -0.001 0.000 0.261 121 L C 1.861 178.793 176.870 0.102 0.000 1.179 121 L CA 0.474 55.369 54.840 0.093 0.000 0.813 121 L CB 0.448 42.591 42.059 0.140 0.000 1.110 121 L HN 0.875 nan 8.230 nan 0.000 0.466 122 T N -1.116 113.502 114.554 0.108 0.000 3.014 122 T HA -0.005 4.344 4.350 -0.001 0.000 0.263 122 T C 0.902 175.814 174.700 0.354 0.000 1.078 122 T CA 0.979 63.186 62.100 0.179 0.000 1.135 122 T CB -0.381 68.543 68.868 0.095 0.000 0.895 122 T HN 0.691 nan 8.240 nan 0.000 0.480 123 T N -0.456 114.240 114.554 0.237 0.000 2.910 123 T HA 0.654 5.004 4.350 -0.001 0.000 0.293 123 T C 0.392 175.188 174.700 0.161 0.000 1.015 123 T CA -0.141 62.059 62.100 0.167 0.000 1.094 123 T CB 1.181 70.114 68.868 0.109 0.000 0.968 123 T HN 0.465 nan 8.240 nan 0.000 0.521 134 D N 1.691 122.264 120.400 0.289 0.000 2.339 134 D HA 0.478 5.118 4.640 -0.001 0.000 0.245 134 D C -0.572 175.868 176.300 0.234 0.000 1.115 134 D CA 0.019 54.148 54.000 0.216 0.000 0.917 134 D CB 1.953 42.850 40.800 0.162 0.000 1.192 134 D HN 0.160 nan 8.370 nan 0.000 0.428 135 V N 1.127 121.162 119.914 0.200 0.000 2.378 135 V HA 0.662 4.782 4.120 -0.001 0.000 0.288 135 V C 0.757 176.931 176.094 0.134 0.000 1.016 135 V CA -0.428 61.992 62.300 0.200 0.000 0.840 135 V CB 1.334 33.261 31.823 0.174 0.000 0.994 135 V HN 0.692 nan 8.190 nan 0.000 0.431 136 G N 3.876 112.759 108.800 0.139 0.000 3.135 136 G HA2 0.760 4.719 3.960 -0.001 0.000 0.278 136 G HA3 0.760 4.719 3.960 -0.001 0.000 0.278 136 G C -1.300 173.661 174.900 0.102 0.000 1.302 136 G CA -0.883 44.277 45.100 0.101 0.000 0.880 136 G HN 0.502 nan 8.290 nan 0.000 0.574 137 L N 0.273 121.541 121.223 0.075 0.000 2.322 137 L HA 0.573 4.912 4.340 -0.001 0.000 0.279 137 L C -0.098 176.834 176.870 0.105 0.000 1.036 137 L CA -0.506 54.382 54.840 0.079 0.000 0.807 137 L CB 1.875 43.942 42.059 0.013 0.000 1.226 137 L HN 0.459 nan 8.230 nan 0.000 0.433 138 Q N 1.056 120.945 119.800 0.148 0.000 2.337 138 Q HA 0.159 4.499 4.340 -0.001 0.000 0.270 138 Q C 0.372 176.493 176.000 0.203 0.000 1.043 138 Q CA -0.471 55.424 55.803 0.153 0.000 0.794 138 Q CB 2.134 30.961 28.738 0.149 0.000 1.281 138 Q HN 0.736 nan 8.270 nan 0.000 0.446 139 E N 0.932 121.220 120.200 0.148 0.000 2.208 139 E HA -0.040 4.310 4.350 -0.001 0.000 0.193 139 E C -0.050 176.674 176.600 0.207 0.000 0.988 139 E CA 1.150 57.643 56.400 0.155 0.000 0.828 139 E CB 0.075 29.830 29.700 0.091 0.000 0.763 139 E HN 0.607 nan 8.360 nan 0.000 0.478 140 D N 0.657 121.145 120.400 0.148 0.000 2.193 140 D HA 0.584 5.224 4.640 -0.001 0.000 0.244 140 D C 0.439 176.708 176.300 -0.052 0.000 1.064 140 D CA -0.092 53.950 54.000 0.070 0.000 0.845 140 D CB 1.414 42.236 40.800 0.035 0.000 1.148 140 D HN 0.245 nan 8.370 nan 0.000 0.464 141 A N 1.211 123.878 122.820 -0.256 0.000 2.251 141 A HA 0.354 4.674 4.320 -0.001 0.000 0.209 141 A C 1.490 178.973 177.584 -0.169 0.000 1.187 141 A CA 0.977 52.685 52.037 -0.548 0.000 0.823 141 A CB -0.688 17.760 19.000 -0.919 0.000 0.846 141 A HN 0.800 nan 8.150 nan 0.000 0.486 142 T N -1.638 112.875 114.554 -0.068 0.000 2.907 142 T HA 0.516 4.866 4.350 -0.001 0.000 0.298 142 T C 0.498 175.204 174.700 0.009 0.000 1.017 142 T CA 0.097 62.194 62.100 -0.004 0.000 1.118 142 T CB 1.078 69.943 68.868 -0.005 0.000 0.948 142 T HN 1.843 nan 8.240 nan 0.000 0.531 143 G N 0.559 109.372 108.800 0.023 0.000 2.785 143 G HA2 0.299 4.258 3.960 -0.001 0.000 0.686 143 G HA3 0.299 4.258 3.960 -0.001 0.000 0.686 143 G C 0.124 175.060 174.900 0.059 0.000 1.155 143 G CA 0.036 45.140 45.100 0.007 0.000 0.760 143 G HN 1.245 nan 8.290 nan 0.000 0.624 144 E N -0.166 120.033 120.200 -0.002 0.000 2.485 144 E HA 0.494 4.844 4.350 -0.001 0.000 0.194 144 E C 2.287 178.867 176.600 -0.032 0.000 1.098 144 E CA 1.768 58.174 56.400 0.011 0.000 0.878 144 E CB -0.094 29.534 29.700 -0.121 0.000 0.939 144 E HN 2.160 nan 8.360 nan 0.000 0.503 145 A N 0.097 122.878 122.820 -0.065 0.000 2.014 145 A HA -0.000 4.320 4.320 -0.001 0.000 0.218 145 A C 2.325 179.773 177.584 -0.226 0.000 1.163 145 A CA 1.315 53.248 52.037 -0.173 0.000 0.652 145 A CB -0.804 18.129 19.000 -0.111 0.000 0.808 145 A HN 1.091 nan 8.150 nan 0.000 0.449 146 C N -4.165 115.078 119.300 -0.096 0.000 2.754 146 C HA 0.458 4.917 4.460 -0.001 0.000 0.276 146 C C 0.206 175.054 174.990 -0.237 0.000 1.264 146 C CA -1.573 57.391 59.018 -0.089 0.000 1.700 146 C CB -2.245 25.439 27.740 -0.095 0.000 1.885 146 C HN 0.485 nan 8.230 nan 0.000 0.607 147 W N 0.394 121.502 121.300 -0.320 0.000 2.520 147 W HA 0.564 5.224 4.660 -0.000 0.000 0.323 147 W C -0.833 175.420 176.519 -0.443 0.000 1.062 147 W CA -0.396 56.823 57.345 -0.211 0.000 1.215 147 W CB 0.624 29.995 29.460 -0.148 0.000 1.340 147 W HN 0.204 nan 8.180 nan 0.000 0.516 148 W N 2.342 123.748 121.300 0.178 0.000 2.715 148 W HA 0.437 5.097 4.660 -0.001 0.000 0.331 148 W C -0.099 176.506 176.519 0.144 0.000 1.031 148 W CA -1.058 56.351 57.345 0.106 0.000 1.237 148 W CB 1.161 30.621 29.460 -0.000 0.000 1.378 148 W HN 0.166 nan 8.180 nan 0.000 0.454 149 T N 0.240 114.995 114.554 0.336 0.000 2.913 149 T HA 0.633 4.983 4.350 -0.001 0.000 0.297 149 T C -0.022 174.869 174.700 0.317 0.000 1.029 149 T CA -0.618 61.650 62.100 0.280 0.000 1.104 149 T CB 0.981 70.010 68.868 0.269 0.000 0.964 149 T HN 0.358 nan 8.240 nan 0.000 0.532 150 M N 2.599 122.297 119.600 0.164 0.000 2.238 150 M HA 0.417 4.896 4.480 -0.001 0.000 0.350 150 M C -0.816 175.533 176.300 0.081 0.000 1.138 150 M CA -0.498 54.912 55.300 0.183 0.000 1.040 150 M CB 1.077 33.723 32.600 0.077 0.000 1.639 150 M HN 0.757 nan 8.290 nan 0.000 0.451 151 H N 1.563 120.842 119.070 0.349 0.000 2.717 151 H HA 0.494 5.050 4.556 -0.001 0.000 0.366 151 H C -2.486 173.012 175.328 0.285 0.000 1.132 151 H CA -1.444 54.795 56.048 0.319 0.000 1.180 151 H CB 1.514 31.420 29.762 0.241 0.000 1.678 151 H HN 0.353 nan 8.280 nan 0.000 0.537 152 P HA 0.128 nan 4.420 nan 0.000 0.273 152 P C -0.170 177.145 177.300 0.026 0.000 1.250 152 P CA -0.058 62.959 63.100 -0.138 0.000 0.793 152 P CB 0.929 32.380 31.700 -0.416 0.000 1.011 153 A N -0.177 122.642 122.820 -0.002 0.000 2.108 153 A HA 0.316 4.636 4.320 -0.001 0.000 0.206 153 A C 0.669 178.245 177.584 -0.012 0.000 1.212 153 A CA 1.003 53.051 52.037 0.018 0.000 0.843 153 A CB -0.350 18.674 19.000 0.040 0.000 0.902 153 A HN 0.598 nan 8.150 nan 0.000 0.477 160 G N 3.177 112.072 108.800 0.159 0.000 2.195 160 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.246 160 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.246 160 G C 0.300 175.260 174.900 0.101 0.000 0.984 160 G CA 0.221 45.396 45.100 0.125 0.000 0.633 160 G HN 0.497 nan 8.290 nan 0.000 0.525 161 E N 1.177 121.478 120.200 0.167 0.000 2.390 161 E HA 0.538 4.888 4.350 -0.001 0.000 0.261 161 E C 0.849 177.572 176.600 0.205 0.000 1.076 161 E CA 0.239 56.745 56.400 0.176 0.000 0.905 161 E CB 0.313 30.128 29.700 0.192 0.000 0.984 161 E HN 0.581 nan 8.360 nan 0.000 0.427 162 K N 2.120 122.563 120.400 0.070 0.000 2.368 162 K HA 0.191 4.511 4.320 -0.001 0.000 0.282 162 K C -0.424 176.255 176.600 0.133 0.000 1.035 162 K CA -0.339 55.907 56.287 -0.068 0.000 0.973 162 K CB 0.686 32.907 32.500 -0.465 0.000 0.957 162 K HN 0.357 nan 8.250 nan 0.000 0.474 163 V N 4.972 124.838 119.914 -0.081 0.000 2.439 163 V HA 0.190 4.310 4.120 -0.001 0.000 0.271 163 V C 0.597 176.815 176.094 0.207 0.000 1.040 163 V CA -0.356 61.864 62.300 -0.134 0.000 1.002 163 V CB 0.051 31.607 31.823 -0.445 0.000 1.000 163 V HN 0.884 nan 8.190 nan 0.000 0.477 164 R N 3.192 123.844 120.500 0.255 0.000 2.532 164 R HA 0.559 4.899 4.340 -0.001 0.000 0.272 164 R C -0.733 175.598 176.300 0.052 0.000 1.032 164 R CA -0.889 55.292 56.100 0.136 0.000 1.089 164 R CB 1.292 31.629 30.300 0.061 0.000 1.098 164 R HN 0.476 nan 8.270 nan 0.000 0.526 165 V N 2.032 121.929 119.914 -0.028 0.000 2.479 165 V HA 0.218 4.338 4.120 -0.001 0.000 0.281 165 V C 1.277 177.371 176.094 -0.001 0.000 1.031 165 V CA 1.552 63.844 62.300 -0.013 0.000 1.038 165 V CB 0.564 32.363 31.823 -0.040 0.000 0.981 165 V HN 1.153 nan 8.190 nan 0.000 0.478 166 G N 4.087 112.903 108.800 0.026 0.000 2.184 166 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.206 166 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.206 166 G C -0.187 174.746 174.900 0.054 0.000 0.995 166 G CA -0.190 44.928 45.100 0.031 0.000 0.651 166 G HN 0.674 nan 8.290 nan 0.000 0.511 167 D N 2.171 122.622 120.400 0.085 0.000 2.382 167 D HA 0.435 5.075 4.640 -0.001 0.000 0.245 167 D C 0.179 176.559 176.300 0.133 0.000 1.120 167 D CA -0.039 54.036 54.000 0.126 0.000 0.890 167 D CB 0.723 41.652 40.800 0.215 0.000 1.201 167 D HN 0.193 nan 8.370 nan 0.000 0.433 168 D N 1.542 122.012 120.400 0.117 0.000 2.389 168 D HA 0.232 4.871 4.640 -0.001 0.000 0.247 168 D C 0.052 176.462 176.300 0.182 0.000 1.128 168 D CA 0.096 54.164 54.000 0.114 0.000 0.884 168 D CB 0.896 41.732 40.800 0.059 0.000 1.194 168 D HN 0.197 nan 8.370 nan 0.000 0.441 169 L N 1.840 123.195 121.223 0.221 0.000 2.388 169 L HA 0.429 4.769 4.340 -0.001 0.000 0.264 169 L C -0.456 176.610 176.870 0.327 0.000 0.998 169 L CA -1.023 53.994 54.840 0.296 0.000 0.817 169 L CB 2.277 44.505 42.059 0.280 0.000 1.338 169 L HN 0.112 nan 8.230 nan 0.000 0.414 170 I N 3.610 124.390 120.570 0.349 0.000 2.330 170 I HA 0.314 4.483 4.170 -0.001 0.000 0.289 170 I C -0.475 175.911 176.117 0.450 0.000 1.001 170 I CA -0.408 61.121 61.300 0.381 0.000 1.193 170 I CB 1.414 39.599 38.000 0.308 0.000 1.345 170 I HN 0.355 nan 8.210 nan 0.000 0.461 171 L N 7.644 129.130 121.223 0.438 0.000 2.265 171 L HA 0.435 4.775 4.340 -0.001 0.000 0.289 171 L C -0.051 177.109 176.870 0.483 0.000 1.033 171 L CA -0.324 54.738 54.840 0.371 0.000 0.814 171 L CB 1.520 43.623 42.059 0.073 0.000 1.203 171 L HN 0.210 nan 8.230 nan 0.000 0.423 172 V N 2.007 122.204 119.914 0.472 0.000 2.417 172 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 172 V C 0.398 176.627 176.094 0.226 0.000 1.024 172 V CA -0.736 61.739 62.300 0.291 0.000 0.861 172 V CB 1.712 33.605 31.823 0.117 0.000 0.985 172 V HN 0.767 nan 8.190 nan 0.000 0.436 173 S N 3.406 119.130 115.700 0.040 0.000 2.537 173 S HA 0.115 4.585 4.470 -0.001 0.000 0.286 173 S C 1.069 175.498 174.600 -0.286 0.000 1.299 173 S CA -0.388 57.559 58.200 -0.422 0.000 1.067 173 S CB 1.046 63.939 63.200 -0.513 0.000 0.864 173 S HN 0.491 nan 8.310 nan 0.000 0.494 174 V N 5.174 124.903 119.914 -0.310 0.000 2.548 174 V HA -0.094 4.026 4.120 -0.001 0.000 0.249 174 V C 2.520 178.489 176.094 -0.208 0.000 1.055 174 V CA 2.002 64.192 62.300 -0.183 0.000 1.065 174 V CB -0.867 30.884 31.823 -0.120 0.000 0.681 174 V HN 1.009 nan 8.190 nan 0.000 0.462 175 S N 0.723 116.256 115.700 -0.278 0.000 2.377 175 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 175 S C 1.878 176.319 174.600 -0.265 0.000 1.030 175 S CA 1.156 59.204 58.200 -0.254 0.000 0.970 175 S CB -0.285 62.751 63.200 -0.274 0.000 0.830 175 S HN 0.666 nan 8.310 nan 0.000 0.473 176 S N 0.224 115.736 115.700 -0.312 0.000 2.559 176 S HA 0.311 4.781 4.470 -0.001 0.000 0.226 176 S C 0.248 174.735 174.600 -0.188 0.000 1.000 176 S CA -0.023 57.995 58.200 -0.304 0.000 0.948 176 S CB -0.470 62.447 63.200 -0.472 0.000 0.870 176 S HN 0.473 nan 8.310 nan 0.000 0.497 177 E N 0.769 120.853 120.200 -0.194 0.000 2.440 177 E HA -0.192 4.157 4.350 -0.001 0.000 0.246 177 E C -0.362 176.077 176.600 -0.269 0.000 1.165 177 E CA 0.434 56.718 56.400 -0.194 0.000 0.726 177 E CB -0.952 28.664 29.700 -0.140 0.000 1.271 177 E HN 0.644 nan 8.360 nan 0.000 0.397 178 R N -0.595 119.757 120.500 -0.247 0.000 2.912 178 R HA 0.545 4.884 4.340 -0.001 0.000 0.262 178 R C -0.742 175.443 176.300 -0.191 0.000 1.057 178 R CA -0.811 55.137 56.100 -0.253 0.000 0.981 178 R CB 1.029 31.347 30.300 0.030 0.000 1.201 178 R HN -0.047 nan 8.270 nan 0.000 0.484 179 Y N 0.448 120.871 120.300 0.204 0.000 2.352 179 Y HA 0.277 4.827 4.550 -0.001 0.000 0.326 179 Y C 0.245 176.361 175.900 0.359 0.000 1.166 179 Y CA -0.948 57.314 58.100 0.270 0.000 1.182 179 Y CB 0.680 39.268 38.460 0.212 0.000 1.216 179 Y HN 0.279 nan 8.280 nan 0.000 0.474 180 L N 4.295 125.841 121.223 0.539 0.000 2.565 180 L HA 0.124 4.463 4.340 -0.001 0.000 0.275 180 L C -0.540 176.719 176.870 0.648 0.000 1.137 180 L CA 0.518 55.608 54.840 0.416 0.000 0.915 180 L CB -0.873 41.153 42.059 -0.055 0.000 1.232 180 L HN 0.695 nan 8.230 nan 0.000 0.473 181 H N 3.688 122.999 119.070 0.401 0.000 2.621 181 H HA 0.552 5.108 4.556 -0.001 0.000 0.360 181 H C -1.201 174.275 175.328 0.247 0.000 1.163 181 H CA -0.923 55.302 56.048 0.295 0.000 1.194 181 H CB 1.551 31.448 29.762 0.226 0.000 1.649 181 H HN 0.604 nan 8.280 nan 0.000 0.532 182 L N 3.890 124.716 121.223 -0.662 0.000 2.265 182 L HA 0.473 4.813 4.340 -0.001 0.000 0.288 182 L C -0.770 175.718 176.870 -0.638 0.000 1.058 182 L CA 0.056 54.604 54.840 -0.487 0.000 0.809 182 L CB 0.609 42.436 42.059 -0.386 0.000 1.179 182 L HN 0.769 nan 8.230 nan 0.000 0.429 183 S N 2.074 117.655 115.700 -0.198 0.000 2.568 183 S HA 0.916 5.385 4.470 -0.001 0.000 0.293 183 S C -0.499 174.105 174.600 0.007 0.000 1.089 183 S CA -0.230 57.950 58.200 -0.032 0.000 0.945 183 S CB 1.840 65.104 63.200 0.107 0.000 1.077 183 S HN 0.762 nan 8.310 nan 0.000 0.485 184 T N -0.868 113.703 114.554 0.028 0.000 2.886 184 T HA 0.876 5.226 4.350 -0.001 0.000 0.292 184 T C -0.255 174.467 174.700 0.036 0.000 1.012 184 T CA -0.672 61.445 62.100 0.027 0.000 0.982 184 T CB 1.330 70.206 68.868 0.014 0.000 1.018 184 T HN 1.299 nan 8.240 nan 0.000 0.451 190 Q N -0.653 119.197 119.800 0.084 0.000 2.207 190 Q HA 0.943 5.283 4.340 -0.001 0.000 0.237 190 Q C -0.031 176.029 176.000 0.101 0.000 0.998 190 Q CA -0.230 55.640 55.803 0.110 0.000 0.951 190 Q CB 2.295 31.097 28.738 0.107 0.000 1.213 190 Q HN 1.950 nan 8.270 nan 0.000 0.499 191 V N 1.019 121.006 119.914 0.122 0.000 2.577 191 V HA 0.681 4.801 4.120 -0.001 0.000 0.303 191 V C -1.900 174.290 176.094 0.160 0.000 1.042 191 V CA 0.106 62.490 62.300 0.139 0.000 0.872 191 V CB 1.600 33.500 31.823 0.129 0.000 0.998 191 V HN 1.206 nan 8.190 nan 0.000 0.423 192 D N 5.691 126.222 120.400 0.219 0.000 2.801 192 D HA 0.812 5.451 4.640 -0.001 0.000 0.277 192 D C -0.607 175.893 176.300 0.332 0.000 1.125 192 D CA -0.304 53.851 54.000 0.259 0.000 1.102 192 D CB 1.993 42.939 40.800 0.243 0.000 1.400 192 D HN 0.839 nan 8.370 nan 0.000 0.601 193 A N -0.256 122.771 122.820 0.345 0.000 2.363 193 A HA 0.668 4.988 4.320 -0.001 0.000 0.296 193 A C -0.454 177.315 177.584 0.309 0.000 1.237 193 A CA -0.302 51.956 52.037 0.368 0.000 0.773 193 A CB 0.273 19.499 19.000 0.376 0.000 1.153 193 A HN 0.866 nan 8.150 nan 0.000 0.473 194 S N -0.200 115.659 115.700 0.266 0.000 2.732 194 S HA 0.714 5.183 4.470 -0.001 0.000 0.293 194 S C 0.959 175.677 174.600 0.197 0.000 1.159 194 S CA -0.043 58.249 58.200 0.152 0.000 0.847 194 S CB 0.455 63.655 63.200 -0.001 0.000 1.169 194 S HN 1.580 nan 8.310 nan 0.000 0.501 195 F N -0.006 120.024 119.950 0.135 0.000 2.365 195 F HA 0.375 4.902 4.527 -0.001 0.000 0.300 195 F C 1.273 177.199 175.800 0.211 0.000 1.090 195 F CA 0.405 58.536 58.000 0.217 0.000 1.408 195 F CB -1.061 38.004 39.000 0.110 0.000 1.060 195 F HN 0.584 nan 8.300 nan 0.000 0.534 196 M N 1.812 121.409 119.600 -0.006 0.000 2.185 196 M HA 0.287 4.767 4.480 -0.001 0.000 0.357 196 M C 0.057 176.328 176.300 -0.050 0.000 1.260 196 M CA -0.358 54.860 55.300 -0.136 0.000 1.124 196 M CB 1.202 33.596 32.600 -0.342 0.000 1.600 196 M HN 0.603 nan 8.290 nan 0.000 0.467 197 Q N 1.696 121.411 119.800 -0.142 0.000 2.215 197 Q HA 0.680 5.020 4.340 -0.001 0.000 0.256 197 Q C -1.226 174.794 176.000 0.034 0.000 0.972 197 Q CA -0.828 54.895 55.803 -0.133 0.000 0.889 197 Q CB 1.686 30.047 28.738 -0.629 0.000 1.281 197 Q HN 0.544 nan 8.270 nan 0.000 0.456 198 T N 1.670 116.268 114.554 0.074 0.000 2.916 198 T HA 0.422 4.772 4.350 -0.001 0.000 0.298 198 T C -0.311 174.249 174.700 -0.234 0.000 1.031 198 T CA -0.752 61.273 62.100 -0.125 0.000 0.993 198 T CB 0.932 69.642 68.868 -0.264 0.000 1.045 198 T HN 0.463 nan 8.240 nan 0.000 0.454 199 L N 2.368 123.414 121.223 -0.295 0.000 2.380 199 L HA 0.469 4.809 4.340 -0.001 0.000 0.273 199 L C -0.798 175.839 176.870 -0.388 0.000 1.138 199 L CA -0.329 54.396 54.840 -0.192 0.000 0.832 199 L CB 0.477 42.471 42.059 -0.108 0.000 1.124 199 L HN 0.612 nan 8.230 nan 0.000 0.454 200 W N 1.926 123.237 121.300 0.018 0.000 2.736 200 W HA 0.386 5.045 4.660 -0.000 0.000 0.335 200 W C -0.470 176.051 176.519 0.004 0.000 1.059 200 W CA -0.518 56.823 57.345 -0.007 0.000 1.226 200 W CB 1.484 30.924 29.460 -0.033 0.000 1.416 200 W HN 0.313 nan 8.180 nan 0.000 0.505 201 N N 2.521 121.368 118.700 0.246 0.000 2.518 201 N HA 0.362 5.102 4.740 -0.001 0.000 0.254 201 N C -0.759 174.828 175.510 0.128 0.000 0.979 201 N CA -0.488 52.650 53.050 0.148 0.000 0.930 201 N CB 0.965 39.503 38.487 0.086 0.000 1.152 201 N HN 0.268 nan 8.380 nan 0.000 0.505 202 M N 1.366 121.020 119.600 0.090 0.000 2.557 202 M HA 0.178 4.658 4.480 -0.001 0.000 0.328 202 M C 0.622 176.945 176.300 0.037 0.000 1.423 202 M CA -0.146 55.179 55.300 0.041 0.000 1.418 202 M CB -0.605 31.998 32.600 0.006 0.000 1.381 202 M HN 0.592 nan 8.290 nan 0.000 0.467 203 N N 5.213 123.938 118.700 0.041 0.000 2.419 203 N HA 0.430 5.169 4.740 -0.001 0.000 0.264 203 N C -2.727 172.798 175.510 0.024 0.000 1.031 203 N CA -1.739 51.329 53.050 0.031 0.000 0.951 203 N CB 0.052 38.558 38.487 0.032 0.000 1.101 203 N HN 0.274 nan 8.380 nan 0.000 0.488 204 P HA 0.325 nan 4.420 nan 0.000 0.269 204 P C 0.476 177.781 177.300 0.008 0.000 1.209 204 P CA 0.410 63.517 63.100 0.012 0.000 0.776 204 P CB 0.513 32.218 31.700 0.008 0.000 0.876 205 I N 0.000 120.573 120.570 0.004 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 205 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 205 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494