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 1to0_1_B DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDE XXXXXXXXXD DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGEPY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.588 175.510 0.129 0.000 1.280 2 N CA 0.000 53.108 53.050 0.097 0.000 0.885 2 N CB 0.000 38.529 38.487 0.069 0.000 1.341 3 I N 1.412 122.070 120.570 0.146 0.000 2.428 3 I HA 0.445 4.615 4.170 -0.000 0.000 0.296 3 I C -0.280 175.939 176.117 0.169 0.000 0.985 3 I CA -0.388 61.036 61.300 0.207 0.000 1.260 3 I CB 1.119 39.288 38.000 0.281 0.000 1.389 3 I HN 0.483 nan 8.210 nan 0.000 0.484 4 N N 5.387 124.201 118.700 0.190 0.000 2.296 4 N HA 0.584 5.324 4.740 -0.000 0.000 0.294 4 N C -0.957 174.675 175.510 0.203 0.000 1.033 4 N CA -0.389 52.750 53.050 0.149 0.000 0.839 4 N CB 2.406 40.952 38.487 0.097 0.000 1.395 4 N HN 0.413 nan 8.380 nan 0.000 0.479 5 I N 1.720 122.383 120.570 0.154 0.000 2.389 5 I HA 0.360 4.529 4.170 -0.000 0.000 0.288 5 I C -0.689 175.483 176.117 0.091 0.000 0.999 5 I CA -0.972 60.420 61.300 0.154 0.000 1.129 5 I CB 1.586 39.641 38.000 0.091 0.000 1.288 5 I HN 0.064 nan 8.210 nan 0.000 0.444 6 V N 5.479 125.444 119.914 0.085 0.000 2.328 6 V HA 0.393 4.513 4.120 -0.000 0.000 0.278 6 V C 0.428 176.536 176.094 0.024 0.000 1.021 6 V CA -0.399 61.927 62.300 0.043 0.000 0.838 6 V CB 1.127 32.970 31.823 0.034 0.000 0.999 6 V HN 0.870 nan 8.190 nan 0.000 0.447 7 T N 2.896 117.452 114.554 0.004 0.000 2.938 7 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 7 T C -0.574 174.089 174.700 -0.061 0.000 1.028 7 T CA -0.873 61.211 62.100 -0.028 0.000 1.005 7 T CB 2.077 70.939 68.868 -0.010 0.000 1.157 7 T HN 0.191 nan 8.240 nan 0.000 0.550 8 I N 1.523 122.007 120.570 -0.143 0.000 2.382 8 I HA 0.645 4.815 4.170 -0.000 0.000 0.285 8 I C 0.923 176.937 176.117 -0.172 0.000 1.007 8 I CA 0.237 61.437 61.300 -0.166 0.000 1.142 8 I CB 0.111 37.978 38.000 -0.221 0.000 1.289 8 I HN 1.316 nan 8.210 nan 0.000 0.453 9 G N 6.139 114.914 108.800 -0.041 0.000 2.650 9 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 9 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 9 G C -1.004 173.937 174.900 0.069 0.000 1.205 9 G CA -1.067 44.060 45.100 0.044 0.000 0.781 9 G HN 0.486 nan 8.290 nan 0.000 0.648 10 K N 0.228 120.663 120.400 0.058 0.000 2.156 10 K HA 0.671 4.991 4.320 -0.000 0.000 0.271 10 K C 0.392 177.011 176.600 0.033 0.000 0.995 10 K CA -0.830 55.478 56.287 0.037 0.000 0.890 10 K CB 1.341 33.852 32.500 0.019 0.000 1.073 10 K HN 0.450 nan 8.250 nan 0.000 0.454 11 L N 3.165 124.394 121.223 0.010 0.000 2.534 11 L HA -0.016 4.324 4.340 -0.000 0.000 0.271 11 L C 1.303 178.152 176.870 -0.034 0.000 1.178 11 L CA 0.887 55.711 54.840 -0.026 0.000 0.907 11 L CB 0.160 42.190 42.059 -0.048 0.000 1.164 11 L HN 0.678 nan 8.230 nan 0.000 0.482 12 K N 2.314 122.686 120.400 -0.047 0.000 2.102 12 K HA 0.127 4.447 4.320 -0.000 0.000 0.208 12 K C -0.029 176.548 176.600 -0.037 0.000 1.027 12 K CA 0.048 56.317 56.287 -0.031 0.000 0.958 12 K CB 0.161 32.649 32.500 -0.020 0.000 0.819 12 K HN 0.629 nan 8.250 nan 0.000 0.453 13 E N 1.826 121.991 120.200 -0.058 0.000 2.465 13 E HA -0.113 4.237 4.350 -0.000 0.000 0.260 13 E C 0.316 176.864 176.600 -0.086 0.000 0.980 13 E CA 0.207 56.589 56.400 -0.030 0.000 0.927 13 E CB 1.078 30.777 29.700 -0.001 0.000 0.934 13 E HN 0.182 nan 8.360 nan 0.000 0.459 14 K N 3.371 123.786 120.400 0.025 0.000 2.148 14 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 14 K C 1.881 178.498 176.600 0.027 0.000 1.050 14 K CA 1.265 57.563 56.287 0.018 0.000 0.942 14 K CB -0.056 32.474 32.500 0.049 0.000 0.724 14 K HN 0.612 nan 8.250 nan 0.000 0.446 15 Y N -0.390 119.901 120.300 -0.015 0.000 2.274 15 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 15 Y C 1.479 177.372 175.900 -0.012 0.000 1.145 15 Y CA 0.827 58.918 58.100 -0.015 0.000 1.203 15 Y CB -0.590 37.860 38.460 -0.016 0.000 0.984 15 Y HN -0.071 nan 8.280 nan 0.000 0.533 16 L N 0.331 121.152 121.223 -0.669 0.000 2.095 16 L HA -0.087 4.252 4.340 -0.000 0.000 0.204 16 L C 2.542 179.291 176.870 -0.200 0.000 1.080 16 L CA 1.317 55.871 54.840 -0.477 0.000 0.759 16 L CB -0.491 41.219 42.059 -0.581 0.000 0.914 16 L HN 0.145 nan 8.230 nan 0.000 0.439 17 K N -0.398 119.906 120.400 -0.160 0.000 2.063 17 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 17 K C 2.224 178.793 176.600 -0.051 0.000 1.048 17 K CA 1.183 57.421 56.287 -0.081 0.000 0.928 17 K CB -0.095 32.370 32.500 -0.059 0.000 0.713 17 K HN 0.271 nan 8.250 nan 0.000 0.442 18 Q N 0.009 119.785 119.800 -0.040 0.000 2.046 18 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 18 Q C 2.218 178.198 176.000 -0.033 0.000 0.975 18 Q CA 1.800 57.588 55.803 -0.025 0.000 0.836 18 Q CB -0.253 28.485 28.738 -0.000 0.000 0.896 18 Q HN 0.437 nan 8.270 nan 0.000 0.428 19 G N 1.069 109.858 108.800 -0.018 0.000 2.446 19 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 19 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 19 G C 1.540 176.463 174.900 0.039 0.000 1.168 19 G CA 0.784 45.887 45.100 0.004 0.000 0.771 19 G HN 0.331 nan 8.290 nan 0.000 0.551 20 I N 0.130 120.718 120.570 0.030 0.000 2.226 20 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 20 I C 2.791 178.921 176.117 0.022 0.000 1.100 20 I CA 0.899 62.229 61.300 0.051 0.000 1.374 20 I CB -0.196 37.805 38.000 0.002 0.000 1.057 20 I HN 0.111 nan 8.210 nan 0.000 0.413 21 E N 0.862 121.052 120.200 -0.017 0.000 2.070 21 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 21 E C 1.908 178.471 176.600 -0.062 0.000 1.004 21 E CA 1.660 58.039 56.400 -0.034 0.000 0.805 21 E CB -0.094 29.583 29.700 -0.040 0.000 0.744 21 E HN 0.399 nan 8.360 nan 0.000 0.451 22 E N -0.318 119.817 120.200 -0.109 0.000 2.012 22 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 22 E C 2.081 178.527 176.600 -0.257 0.000 1.007 22 E CA 1.421 57.691 56.400 -0.216 0.000 0.816 22 E CB -0.591 28.910 29.700 -0.332 0.000 0.762 22 E HN 0.280 nan 8.360 nan 0.000 0.451 23 Y N 0.661 120.870 120.300 -0.152 0.000 2.207 23 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 23 Y C 2.587 178.381 175.900 -0.177 0.000 1.156 23 Y CA 1.817 59.779 58.100 -0.229 0.000 1.182 23 Y CB -0.889 37.488 38.460 -0.139 0.000 0.979 23 Y HN 0.117 nan 8.280 nan 0.000 0.521 24 T N -0.332 114.251 114.554 0.048 0.000 2.720 24 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 24 T C 1.931 176.625 174.700 -0.011 0.000 1.037 24 T CA 1.829 63.942 62.100 0.021 0.000 1.144 24 T CB -0.230 68.644 68.868 0.011 0.000 0.864 24 T HN 0.208 nan 8.240 nan 0.000 0.444 25 K N 0.792 121.163 120.400 -0.048 0.000 2.026 25 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 25 K C 2.544 179.108 176.600 -0.059 0.000 1.048 25 K CA 1.156 57.408 56.287 -0.059 0.000 0.929 25 K CB -0.001 32.449 32.500 -0.084 0.000 0.713 25 K HN 0.177 nan 8.250 nan 0.000 0.439 26 R N 0.013 120.439 120.500 -0.123 0.000 2.066 26 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 26 R C 2.322 178.705 176.300 0.139 0.000 1.131 26 R CA 1.381 57.406 56.100 -0.124 0.000 0.955 26 R CB -0.542 29.392 30.300 -0.610 0.000 0.851 26 R HN 0.190 nan 8.270 nan 0.000 0.432 27 L N 0.915 122.211 121.223 0.122 0.000 2.187 27 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 27 L C 1.990 178.942 176.870 0.137 0.000 1.100 27 L CA 1.647 56.634 54.840 0.245 0.000 0.765 27 L CB -0.505 41.633 42.059 0.131 0.000 0.904 27 L HN -0.004 nan 8.230 nan 0.000 0.437 28 S N -0.728 115.007 115.700 0.059 0.000 2.419 28 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 28 S C 2.026 176.611 174.600 -0.026 0.000 1.019 28 S CA 1.018 59.219 58.200 0.003 0.000 0.982 28 S CB -0.356 62.837 63.200 -0.013 0.000 0.789 28 S HN 0.715 nan 8.310 nan 0.000 0.490 29 A N -0.643 122.160 122.820 -0.029 0.000 2.014 29 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 29 A C 1.638 179.022 177.584 -0.333 0.000 1.163 29 A CA 0.936 52.847 52.037 -0.210 0.000 0.652 29 A CB -0.489 18.309 19.000 -0.336 0.000 0.808 29 A HN 0.642 nan 8.150 nan 0.000 0.449 30 Y N -1.211 119.017 120.300 -0.120 0.000 2.436 30 Y HA 0.507 5.057 4.550 -0.000 0.000 0.288 30 Y C 1.203 176.924 175.900 -0.299 0.000 1.112 30 Y CA 0.513 58.493 58.100 -0.200 0.000 1.220 30 Y CB 0.156 38.416 38.460 -0.333 0.000 1.073 30 Y HN 0.398 nan 8.280 nan 0.000 0.552 31 A N -0.366 122.347 122.820 -0.179 0.000 2.493 31 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 31 A C -1.546 175.992 177.584 -0.077 0.000 1.152 31 A CA -1.032 50.918 52.037 -0.145 0.000 0.643 31 A CB 0.751 19.594 19.000 -0.261 0.000 1.316 31 A HN -0.050 nan 8.150 nan 0.000 0.469 32 K N 0.417 120.803 120.400 -0.023 0.000 2.201 32 K HA 0.594 4.913 4.320 -0.000 0.000 0.278 32 K C -1.511 175.101 176.600 0.020 0.000 1.027 32 K CA -0.268 56.020 56.287 0.002 0.000 0.909 32 K CB 0.220 32.732 32.500 0.020 0.000 1.062 32 K HN 0.456 nan 8.250 nan 0.000 0.465 33 I N 2.919 123.502 120.570 0.021 0.000 2.498 33 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 33 I C -0.989 175.151 176.117 0.040 0.000 1.032 33 I CA -0.549 60.776 61.300 0.043 0.000 1.073 33 I CB 2.061 40.084 38.000 0.038 0.000 1.251 33 I HN 0.447 nan 8.210 nan 0.000 0.426 34 D N 6.772 127.204 120.400 0.053 0.000 2.787 34 D HA 0.490 5.130 4.640 -0.000 0.000 0.246 34 D C -0.686 175.643 176.300 0.048 0.000 1.150 34 D CA -0.155 53.870 54.000 0.042 0.000 0.864 34 D CB 3.015 43.839 40.800 0.040 0.000 1.481 34 D HN 0.373 nan 8.370 nan 0.000 0.509 35 I N 2.792 123.383 120.570 0.034 0.000 2.337 35 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 35 I C 0.268 176.400 176.117 0.026 0.000 1.041 35 I CA -0.575 60.744 61.300 0.033 0.000 1.199 35 I CB 1.023 39.036 38.000 0.021 0.000 1.370 35 I HN 0.184 nan 8.210 nan 0.000 0.470 36 I N 6.213 126.801 120.570 0.030 0.000 2.406 36 I HA 0.065 4.235 4.170 -0.000 0.000 0.293 36 I C 0.668 176.794 176.117 0.015 0.000 1.101 36 I CA 0.236 61.548 61.300 0.022 0.000 1.334 36 I CB 0.210 38.224 38.000 0.024 0.000 1.421 36 I HN 0.601 nan 8.210 nan 0.000 0.513 37 E N 7.889 128.096 120.200 0.011 0.000 2.028 37 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 37 E C -1.081 175.521 176.600 0.003 0.000 0.962 37 E CA -0.879 55.526 56.400 0.007 0.000 0.784 37 E CB 0.616 30.321 29.700 0.009 0.000 1.114 37 E HN 0.465 nan 8.360 nan 0.000 0.414 38 L N 2.888 124.110 121.223 -0.002 0.000 2.344 38 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 38 L C -2.430 174.435 176.870 -0.007 0.000 1.035 38 L CA -2.543 52.294 54.840 -0.004 0.000 0.807 38 L CB 0.247 42.303 42.059 -0.006 0.000 1.237 38 L HN 0.213 nan 8.230 nan 0.000 0.442 39 P HA 0.099 nan 4.420 nan 0.000 0.268 39 P C -1.301 175.994 177.300 -0.008 0.000 1.205 39 P CA -0.031 63.068 63.100 -0.002 0.000 0.771 39 P CB 0.694 32.395 31.700 0.001 0.000 0.858 40 D N 0.262 120.659 120.400 -0.005 0.000 2.268 40 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 40 D C -0.228 176.070 176.300 -0.003 0.000 1.008 40 D CA -0.555 53.439 54.000 -0.010 0.000 0.939 40 D CB 0.584 41.377 40.800 -0.011 0.000 1.170 40 D HN 0.477 nan 8.370 nan 0.000 0.468 54 I N -1.194 119.374 120.570 -0.003 0.000 2.676 54 I HA -0.009 4.161 4.170 -0.000 0.000 0.259 54 I C 1.528 177.643 176.117 -0.004 0.000 1.194 54 I CA 0.992 62.290 61.300 -0.003 0.000 1.473 54 I CB -0.120 37.879 38.000 -0.002 0.000 1.096 54 I HN 0.025 nan 8.210 nan 0.000 0.443 55 I N 0.736 121.304 120.570 -0.004 0.000 2.480 55 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 55 I C 2.581 178.693 176.117 -0.007 0.000 1.124 55 I CA 0.812 62.109 61.300 -0.005 0.000 1.444 55 I CB -0.353 37.645 38.000 -0.003 0.000 1.098 55 I HN 0.171 nan 8.210 nan 0.000 0.428 56 K N 1.241 121.637 120.400 -0.007 0.000 2.026 56 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 56 K C 1.596 178.190 176.600 -0.010 0.000 1.048 56 K CA 1.928 58.209 56.287 -0.010 0.000 0.929 56 K CB 0.024 32.519 32.500 -0.008 0.000 0.713 56 K HN 0.162 nan 8.250 nan 0.000 0.439 57 D N 0.520 120.915 120.400 -0.008 0.000 2.144 57 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 57 D C 1.783 178.078 176.300 -0.008 0.000 0.984 57 D CA 1.151 55.146 54.000 -0.008 0.000 0.834 57 D CB -0.006 40.789 40.800 -0.007 0.000 0.955 57 D HN 0.055 nan 8.370 nan 0.000 0.465 58 K N 0.686 121.081 120.400 -0.008 0.000 2.057 58 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 58 K C 1.940 178.534 176.600 -0.009 0.000 1.050 58 K CA 0.870 57.152 56.287 -0.007 0.000 0.935 58 K CB -0.176 32.321 32.500 -0.006 0.000 0.715 58 K HN 0.159 nan 8.250 nan 0.000 0.439 59 E N -0.703 119.490 120.200 -0.011 0.000 2.153 59 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 59 E C 1.877 178.468 176.600 -0.015 0.000 0.988 59 E CA 1.222 57.613 56.400 -0.015 0.000 0.811 59 E CB -0.215 29.473 29.700 -0.020 0.000 0.746 59 E HN 0.406 nan 8.360 nan 0.000 0.466 60 G N 0.508 109.300 108.800 -0.014 0.000 2.432 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 60 G C 1.203 176.095 174.900 -0.012 0.000 1.135 60 G CA 0.979 46.071 45.100 -0.014 0.000 0.767 60 G HN 0.246 nan 8.290 nan 0.000 0.550 61 D N -0.419 119.975 120.400 -0.010 0.000 2.271 61 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 61 D C 2.383 178.678 176.300 -0.008 0.000 0.967 61 D CA 0.083 54.078 54.000 -0.009 0.000 0.867 61 D CB 0.043 40.839 40.800 -0.007 0.000 0.960 61 D HN 0.236 nan 8.370 nan 0.000 0.509 62 R N 0.486 120.981 120.500 -0.009 0.000 2.148 62 R HA 0.015 4.355 4.340 -0.000 0.000 0.227 62 R C 2.231 178.526 176.300 -0.008 0.000 1.103 62 R CA 0.522 56.618 56.100 -0.008 0.000 0.983 62 R CB 0.048 30.343 30.300 -0.009 0.000 0.874 62 R HN 0.152 nan 8.270 nan 0.000 0.451 63 I N 0.115 120.679 120.570 -0.010 0.000 2.277 63 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 63 I C 1.739 177.852 176.117 -0.006 0.000 1.094 63 I CA 0.553 61.848 61.300 -0.008 0.000 1.393 63 I CB -0.109 37.885 38.000 -0.011 0.000 1.078 63 I HN 0.129 nan 8.210 nan 0.000 0.417 64 L N 0.997 122.214 121.223 -0.009 0.000 2.189 64 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 64 L C 2.792 179.659 176.870 -0.006 0.000 1.097 64 L CA 2.005 56.840 54.840 -0.009 0.000 0.764 64 L CB -0.933 41.119 42.059 -0.011 0.000 0.900 64 L HN 0.352 nan 8.230 nan 0.000 0.436 65 S N -1.640 114.058 115.700 -0.004 0.000 2.419 65 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 65 S C 1.831 176.432 174.600 0.001 0.000 1.016 65 S CA 0.766 58.965 58.200 -0.002 0.000 0.974 65 S CB -0.249 62.950 63.200 -0.002 0.000 0.786 65 S HN 0.347 nan 8.310 nan 0.000 0.492 66 K N 0.738 121.139 120.400 0.002 0.000 2.379 66 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 66 K C 0.418 177.023 176.600 0.008 0.000 1.031 66 K CA -0.005 56.286 56.287 0.006 0.000 1.037 66 K CB -0.091 32.414 32.500 0.009 0.000 0.824 66 K HN 0.491 nan 8.250 nan 0.000 0.516 67 I N 2.238 122.809 120.570 0.002 0.000 2.416 67 I HA -0.025 4.145 4.170 -0.000 0.000 0.288 67 I C 0.750 176.867 176.117 0.001 0.000 1.051 67 I CA -0.295 61.005 61.300 -0.000 0.000 1.375 67 I CB 1.028 39.022 38.000 -0.011 0.000 1.407 67 I HN -0.078 nan 8.210 nan 0.000 0.516 68 S N 7.782 123.486 115.700 0.006 0.000 2.549 68 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 68 S C -1.506 173.096 174.600 0.003 0.000 1.321 68 S CA -1.116 57.089 58.200 0.008 0.000 1.054 68 S CB 1.033 64.243 63.200 0.017 0.000 0.899 68 S HN 0.379 nan 8.310 nan 0.000 0.497 69 P HA -0.015 nan 4.420 nan 0.000 0.222 69 P C 0.354 177.658 177.300 0.006 0.000 1.147 69 P CA 0.880 63.981 63.100 0.001 0.000 0.790 69 P CB 0.111 31.813 31.700 0.003 0.000 0.780 70 D N -1.093 119.315 120.400 0.015 0.000 2.346 70 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 70 D C 0.928 177.249 176.300 0.035 0.000 1.001 70 D CA 0.235 54.250 54.000 0.025 0.000 0.871 70 D CB -0.138 40.679 40.800 0.029 0.000 0.943 70 D HN 0.064 nan 8.370 nan 0.000 0.518 71 A N 1.103 123.939 122.820 0.026 0.000 2.440 71 A HA 0.024 4.344 4.320 -0.000 0.000 0.251 71 A C 0.188 177.790 177.584 0.029 0.000 1.089 71 A CA -0.084 51.972 52.037 0.032 0.000 0.779 71 A CB 0.023 19.031 19.000 0.014 0.000 1.022 71 A HN 0.204 nan 8.150 nan 0.000 0.492 72 H N 2.968 122.007 119.070 -0.053 0.000 2.723 72 H HA 0.372 4.928 4.556 -0.000 0.000 0.294 72 H C -0.960 174.294 175.328 -0.122 0.000 1.079 72 H CA -0.088 55.914 56.048 -0.076 0.000 1.411 72 H CB 0.596 30.312 29.762 -0.076 0.000 1.439 72 H HN 0.313 nan 8.280 nan 0.000 0.474 73 V N 8.167 127.859 119.914 -0.370 0.000 2.465 73 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 73 V C 0.597 176.493 176.094 -0.329 0.000 1.045 73 V CA -0.468 61.665 62.300 -0.279 0.000 0.938 73 V CB 1.221 32.940 31.823 -0.173 0.000 0.986 73 V HN 0.629 nan 8.190 nan 0.000 0.467 74 I N 4.517 124.926 120.570 -0.268 0.000 2.420 74 I HA 0.585 4.754 4.170 -0.000 0.000 0.282 74 I C 0.319 176.429 176.117 -0.010 0.000 1.019 74 I CA -0.416 60.782 61.300 -0.171 0.000 1.130 74 I CB 1.525 39.353 38.000 -0.287 0.000 1.262 74 I HN 0.647 nan 8.210 nan 0.000 0.454 75 A N 6.959 129.788 122.820 0.015 0.000 2.309 75 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 75 A C -0.596 177.054 177.584 0.110 0.000 1.165 75 A CA -0.444 51.627 52.037 0.057 0.000 0.821 75 A CB 0.589 19.598 19.000 0.015 0.000 1.102 75 A HN 0.604 nan 8.150 nan 0.000 0.500 76 L N 1.971 123.272 121.223 0.129 0.000 2.319 76 L HA 0.571 4.911 4.340 -0.000 0.000 0.280 76 L C 0.519 177.440 176.870 0.085 0.000 1.099 76 L CA 1.055 55.981 54.840 0.143 0.000 0.828 76 L CB 1.035 43.159 42.059 0.108 0.000 1.150 76 L HN 0.873 nan 8.230 nan 0.000 0.442 77 A N 3.388 126.260 122.820 0.088 0.000 2.566 77 A HA 0.485 4.805 4.320 -0.000 0.000 0.297 77 A C 0.620 178.229 177.584 0.042 0.000 1.059 77 A CA -0.607 51.459 52.037 0.048 0.000 0.691 77 A CB 0.915 19.934 19.000 0.032 0.000 1.282 77 A HN 0.586 nan 8.150 nan 0.000 0.401 78 I N -0.583 119.997 120.570 0.016 0.000 2.493 78 I HA -0.087 4.082 4.170 -0.000 0.000 0.254 78 I C 0.899 177.017 176.117 0.001 0.000 1.160 78 I CA 1.734 63.034 61.300 0.000 0.000 1.445 78 I CB -1.578 36.409 38.000 -0.022 0.000 1.086 78 I HN 0.711 nan 8.210 nan 0.000 0.433 79 E N 2.368 122.570 120.200 0.004 0.000 2.438 79 E HA 0.273 4.623 4.350 -0.000 0.000 0.192 79 E C 1.096 177.699 176.600 0.006 0.000 1.110 79 E CA 0.240 56.641 56.400 0.001 0.000 0.893 79 E CB -0.506 29.193 29.700 -0.000 0.000 0.990 79 E HN 0.612 nan 8.360 nan 0.000 0.490 80 G N 0.367 109.176 108.800 0.015 0.000 2.511 80 G HA2 0.367 4.327 3.960 -0.000 0.000 0.316 80 G HA3 0.367 4.327 3.960 -0.000 0.000 0.316 80 G C -0.238 174.669 174.900 0.011 0.000 1.210 80 G CA -0.854 44.258 45.100 0.020 0.000 0.969 80 G HN -0.078 nan 8.290 nan 0.000 0.492 84 T N -2.010 112.489 114.554 -0.093 0.000 2.862 84 T HA 0.239 4.589 4.350 -0.000 0.000 0.276 84 T C 0.929 175.568 174.700 -0.102 0.000 0.974 84 T CA -0.421 61.623 62.100 -0.093 0.000 0.966 84 T CB 1.337 70.166 68.868 -0.065 0.000 1.072 84 T HN 0.353 nan 8.240 nan 0.000 0.538 85 S N 0.285 115.928 115.700 -0.095 0.000 2.383 85 S HA -0.078 4.391 4.470 -0.000 0.000 0.227 85 S C 1.924 176.482 174.600 -0.069 0.000 1.026 85 S CA 1.233 59.381 58.200 -0.086 0.000 0.981 85 S CB -0.493 62.660 63.200 -0.079 0.000 0.818 85 S HN 0.809 nan 8.310 nan 0.000 0.472 86 E N 1.400 121.562 120.200 -0.063 0.000 2.106 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 86 E C 2.015 178.583 176.600 -0.053 0.000 0.984 86 E CA 0.947 57.314 56.400 -0.055 0.000 0.806 86 E CB -0.123 29.549 29.700 -0.046 0.000 0.750 86 E HN 0.571 nan 8.360 nan 0.000 0.458 87 E N 0.168 120.336 120.200 -0.053 0.000 2.152 87 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 87 E C 2.027 178.603 176.600 -0.041 0.000 0.983 87 E CA 0.367 56.740 56.400 -0.046 0.000 0.818 87 E CB -0.026 29.647 29.700 -0.045 0.000 0.758 87 E HN 0.224 nan 8.360 nan 0.000 0.467 88 L N 0.581 121.778 121.223 -0.044 0.000 2.093 88 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 88 L C 2.358 179.209 176.870 -0.032 0.000 1.085 88 L CA 0.986 55.819 54.840 -0.012 0.000 0.755 88 L CB -0.274 41.782 42.059 -0.004 0.000 0.904 88 L HN 0.114 nan 8.230 nan 0.000 0.435 89 A N -0.754 122.027 122.820 -0.065 0.000 1.930 89 A HA -0.253 4.066 4.320 -0.000 0.000 0.217 89 A C 2.040 179.559 177.584 -0.109 0.000 1.175 89 A CA 1.733 53.703 52.037 -0.112 0.000 0.627 89 A CB -0.585 18.354 19.000 -0.102 0.000 0.815 89 A HN 0.467 nan 8.150 nan 0.000 0.443 90 D N -0.620 119.736 120.400 -0.073 0.000 2.084 90 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 90 D C 1.923 178.185 176.300 -0.062 0.000 0.990 90 D CA 1.956 55.920 54.000 -0.060 0.000 0.826 90 D CB -0.108 40.666 40.800 -0.043 0.000 0.971 90 D HN 0.360 nan 8.370 nan 0.000 0.453 91 T N 1.301 115.821 114.554 -0.057 0.000 2.635 91 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 91 T C 2.202 176.842 174.700 -0.100 0.000 1.040 91 T CA 1.043 63.102 62.100 -0.067 0.000 1.156 91 T CB -0.278 68.569 68.868 -0.035 0.000 0.863 91 T HN 0.212 nan 8.240 nan 0.000 0.430 92 I N 1.025 121.533 120.570 -0.104 0.000 2.226 92 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 92 I C 2.604 178.635 176.117 -0.143 0.000 1.100 92 I CA 1.288 62.504 61.300 -0.142 0.000 1.374 92 I CB -0.349 37.507 38.000 -0.239 0.000 1.057 92 I HN 0.214 nan 8.210 nan 0.000 0.413 93 D N 1.268 121.584 120.400 -0.139 0.000 2.097 93 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 93 D C 2.124 178.400 176.300 -0.040 0.000 0.989 93 D CA 1.445 55.387 54.000 -0.097 0.000 0.827 93 D CB -0.006 40.743 40.800 -0.085 0.000 0.966 93 D HN 0.145 nan 8.370 nan 0.000 0.456 94 K N -0.153 120.234 120.400 -0.022 0.000 2.097 94 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 94 K C 2.446 179.108 176.600 0.104 0.000 1.049 94 K CA 0.685 57.006 56.287 0.057 0.000 0.933 94 K CB -0.091 32.429 32.500 0.034 0.000 0.717 94 K HN 0.186 nan 8.250 nan 0.000 0.442 95 L N 0.097 121.311 121.223 -0.015 0.000 2.083 95 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 95 L C 2.538 179.433 176.870 0.043 0.000 1.083 95 L CA 1.171 55.993 54.840 -0.030 0.000 0.752 95 L CB -0.480 41.488 42.059 -0.152 0.000 0.899 95 L HN 0.244 nan 8.230 nan 0.000 0.433 96 A N -0.534 122.296 122.820 0.016 0.000 1.930 96 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 96 A C 2.341 179.925 177.584 -0.000 0.000 1.175 96 A CA 2.065 54.115 52.037 0.022 0.000 0.627 96 A CB -0.825 18.184 19.000 0.014 0.000 0.815 96 A HN 0.358 nan 8.150 nan 0.000 0.443 97 T N -0.856 113.685 114.554 -0.022 0.000 2.803 97 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 97 T C 0.667 175.167 174.700 -0.332 0.000 1.052 97 T CA 1.355 63.358 62.100 -0.162 0.000 1.136 97 T CB -0.348 68.410 68.868 -0.184 0.000 0.864 97 T HN 0.504 nan 8.240 nan 0.000 0.467 98 Y N -0.603 119.682 120.300 -0.025 0.000 2.612 98 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 98 Y C 1.880 177.773 175.900 -0.011 0.000 1.227 98 Y CA -0.845 57.244 58.100 -0.018 0.000 1.356 98 Y CB 0.284 38.729 38.460 -0.025 0.000 1.534 98 Y HN -0.071 nan 8.280 nan 0.000 0.576 99 G N 0.081 108.975 108.800 0.156 0.000 2.848 99 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 99 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 99 G C 0.329 175.275 174.900 0.077 0.000 1.152 99 G CA -0.021 45.130 45.100 0.085 0.000 0.789 99 G HN 0.120 nan 8.290 nan 0.000 0.531 100 K N 1.868 122.320 120.400 0.087 0.000 2.054 100 K HA 0.069 4.389 4.320 -0.000 0.000 0.242 100 K C 1.362 177.995 176.600 0.055 0.000 1.157 100 K CA 0.160 56.482 56.287 0.059 0.000 1.079 100 K CB 0.376 32.889 32.500 0.022 0.000 1.331 100 K HN 0.370 nan 8.250 nan 0.000 0.317 101 S N 0.672 116.410 115.700 0.064 0.000 2.501 101 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 101 S C 0.557 175.209 174.600 0.087 0.000 0.997 101 S CA 0.186 58.432 58.200 0.076 0.000 0.919 101 S CB 0.326 63.567 63.200 0.068 0.000 0.778 101 S HN 0.282 nan 8.310 nan 0.000 0.523 102 K N 1.648 122.093 120.400 0.076 0.000 2.240 102 K HA 0.601 4.920 4.320 -0.000 0.000 0.271 102 K C -1.550 175.097 176.600 0.078 0.000 1.018 102 K CA -0.450 55.883 56.287 0.078 0.000 0.874 102 K CB 2.008 34.544 32.500 0.061 0.000 1.098 102 K HN 0.009 nan 8.250 nan 0.000 0.458 103 V N 2.632 122.596 119.914 0.084 0.000 2.483 103 V HA 0.316 4.435 4.120 -0.000 0.000 0.297 103 V C -0.456 175.635 176.094 -0.005 0.000 1.027 103 V CA -0.765 61.553 62.300 0.030 0.000 0.855 103 V CB 1.924 33.772 31.823 0.042 0.000 0.995 103 V HN 0.744 nan 8.190 nan 0.000 0.424 104 T N 5.296 119.788 114.554 -0.103 0.000 2.824 104 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 104 T C -0.800 173.797 174.700 -0.172 0.000 0.993 104 T CA -0.169 61.903 62.100 -0.047 0.000 0.967 104 T CB 0.878 69.745 68.868 -0.002 0.000 0.960 104 T HN 0.291 nan 8.240 nan 0.000 0.441 105 F N 1.830 121.819 119.950 0.064 0.000 2.421 105 F HA 0.590 5.117 4.527 -0.000 0.000 0.337 105 F C 0.094 175.909 175.800 0.026 0.000 1.105 105 F CA -0.898 57.136 58.000 0.057 0.000 1.049 105 F CB 1.468 40.510 39.000 0.069 0.000 1.139 105 F HN 0.163 nan 8.300 nan 0.000 0.479 106 V N 5.285 125.307 119.914 0.180 0.000 2.384 106 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 106 V C -0.140 175.999 176.094 0.075 0.000 1.020 106 V CA -0.664 61.691 62.300 0.091 0.000 0.850 106 V CB 1.481 33.327 31.823 0.037 0.000 0.987 106 V HN 0.520 nan 8.190 nan 0.000 0.436 107 I N 4.732 125.323 120.570 0.036 0.000 2.359 107 I HA 0.464 4.634 4.170 -0.000 0.000 0.284 107 I C 1.137 177.225 176.117 -0.049 0.000 1.018 107 I CA -0.250 61.050 61.300 -0.001 0.000 1.173 107 I CB 1.421 39.412 38.000 -0.014 0.000 1.326 107 I HN 0.698 nan 8.210 nan 0.000 0.462 108 G N 4.005 112.779 108.800 -0.044 0.000 2.631 108 G HA2 0.469 4.429 3.960 -0.000 0.000 0.271 108 G HA3 0.469 4.429 3.960 -0.000 0.000 0.271 108 G C 0.241 175.046 174.900 -0.158 0.000 1.302 108 G CA -0.037 45.019 45.100 -0.075 0.000 1.002 108 G HN 0.678 nan 8.290 nan 0.000 0.519 109 G N -1.963 106.742 108.800 -0.159 0.000 2.887 109 G HA2 0.454 4.414 3.960 -0.000 0.000 0.277 109 G HA3 0.454 4.414 3.960 -0.000 0.000 0.277 109 G C 1.392 176.249 174.900 -0.072 0.000 1.346 109 G CA 0.876 45.835 45.100 -0.235 0.000 1.058 109 G HN 1.175 nan 8.290 nan 0.000 0.535 110 S N -0.426 115.273 115.700 -0.003 0.000 2.393 110 S HA -0.289 4.181 4.470 -0.000 0.000 0.235 110 S C 2.353 176.963 174.600 0.016 0.000 1.061 110 S CA 2.209 60.437 58.200 0.045 0.000 1.129 110 S CB -0.836 62.399 63.200 0.058 0.000 1.011 110 S HN 0.378 nan 8.310 nan 0.000 0.436 111 L N 1.952 123.176 121.223 0.001 0.000 1.997 111 L HA 0.186 4.526 4.340 -0.000 0.000 0.216 111 L C 1.940 178.807 176.870 -0.005 0.000 1.074 111 L CA 1.878 56.717 54.840 -0.002 0.000 0.763 111 L CB -1.901 40.154 42.059 -0.008 0.000 0.890 111 L HN 0.917 nan 8.230 nan 0.000 0.434 112 G N -1.934 106.857 108.800 -0.015 0.000 2.265 112 G HA2 0.022 3.982 3.960 -0.000 0.000 0.246 112 G HA3 0.022 3.982 3.960 -0.000 0.000 0.246 112 G C -1.502 173.387 174.900 -0.018 0.000 1.299 112 G CA -0.574 44.518 45.100 -0.013 0.000 1.117 112 G HN 0.087 nan 8.290 nan 0.000 0.485 113 L N 1.111 122.327 121.223 -0.012 0.000 2.356 113 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 113 L C 1.060 177.923 176.870 -0.011 0.000 0.996 113 L CA -0.693 54.140 54.840 -0.013 0.000 0.822 113 L CB 1.808 43.861 42.059 -0.009 0.000 1.256 113 L HN 0.774 nan 8.230 nan 0.000 0.413 114 S N 1.091 116.783 115.700 -0.013 0.000 2.559 114 S HA -0.061 4.409 4.470 -0.000 0.000 0.282 114 S C 0.820 175.413 174.600 -0.011 0.000 1.336 114 S CA -0.140 58.053 58.200 -0.011 0.000 1.037 114 S CB 0.534 63.727 63.200 -0.012 0.000 0.853 114 S HN 0.693 nan 8.310 nan 0.000 0.523 115 D N 1.443 121.837 120.400 -0.011 0.000 2.221 115 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 115 D C 2.093 178.385 176.300 -0.014 0.000 0.982 115 D CA 1.868 55.861 54.000 -0.011 0.000 0.857 115 D CB -0.363 40.431 40.800 -0.010 0.000 0.934 115 D HN 0.792 nan 8.370 nan 0.000 0.475 116 T N -1.370 113.176 114.554 -0.013 0.000 2.737 116 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 116 T C 1.392 176.081 174.700 -0.019 0.000 1.038 116 T CA 0.348 62.439 62.100 -0.015 0.000 1.144 116 T CB -0.715 68.145 68.868 -0.013 0.000 0.866 116 T HN -0.073 nan 8.240 nan 0.000 0.434 120 R N 2.634 123.110 120.500 -0.041 0.000 2.090 120 R HA 0.182 4.522 4.340 -0.000 0.000 0.228 120 R C 0.409 176.663 176.300 -0.077 0.000 1.110 120 R CA 1.506 57.576 56.100 -0.051 0.000 0.973 120 R CB -0.493 29.782 30.300 -0.043 0.000 0.869 120 R HN 0.168 nan 8.270 nan 0.000 0.440 121 A N 1.358 124.131 122.820 -0.079 0.000 2.567 121 A HA -0.031 4.289 4.320 -0.000 0.000 0.240 121 A C 0.277 177.772 177.584 -0.148 0.000 1.053 121 A CA 0.514 52.481 52.037 -0.115 0.000 0.755 121 A CB 0.056 19.007 19.000 -0.081 0.000 0.978 121 A HN 0.527 nan 8.150 nan 0.000 0.507 122 D N 0.801 121.045 120.400 -0.260 0.000 2.277 122 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 122 D C 0.500 176.680 176.300 -0.200 0.000 0.962 122 D CA 1.582 55.403 54.000 -0.299 0.000 0.865 122 D CB 0.366 40.772 40.800 -0.657 0.000 0.939 122 D HN 0.920 nan 8.370 nan 0.000 0.510 123 E N -0.600 119.495 120.200 -0.175 0.000 2.388 123 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 123 E C -1.542 175.041 176.600 -0.028 0.000 1.019 123 E CA -0.980 55.381 56.400 -0.064 0.000 0.806 123 E CB 1.262 30.960 29.700 -0.002 0.000 1.246 123 E HN -0.335 nan 8.360 nan 0.000 0.443 124 K N 1.367 121.769 120.400 0.004 0.000 2.307 124 K HA 0.479 4.799 4.320 -0.000 0.000 0.263 124 K C -1.288 175.347 176.600 0.058 0.000 0.973 124 K CA -0.608 55.698 56.287 0.031 0.000 0.846 124 K CB 1.570 34.082 32.500 0.019 0.000 1.100 124 K HN 0.471 nan 8.250 nan 0.000 0.438 125 L N 1.501 122.790 121.223 0.110 0.000 2.329 125 L HA 0.589 4.929 4.340 -0.000 0.000 0.279 125 L C -0.799 176.174 176.870 0.171 0.000 1.014 125 L CA 0.003 54.924 54.840 0.136 0.000 0.814 125 L CB 2.034 44.228 42.059 0.224 0.000 1.257 125 L HN 0.547 nan 8.230 nan 0.000 0.424 126 S N 3.529 119.290 115.700 0.101 0.000 2.478 126 S HA 0.481 4.951 4.470 -0.000 0.000 0.312 126 S C 0.415 175.068 174.600 0.088 0.000 1.094 126 S CA -0.430 57.840 58.200 0.117 0.000 1.081 126 S CB 0.499 63.722 63.200 0.039 0.000 1.007 126 S HN 0.624 nan 8.310 nan 0.000 0.475 127 F N 2.959 122.909 119.950 0.001 0.000 2.569 127 F HA 0.345 4.872 4.527 -0.000 0.000 0.295 127 F C 1.390 177.188 175.800 -0.004 0.000 1.115 127 F CA 0.350 58.365 58.000 0.026 0.000 1.450 127 F CB 0.690 39.736 39.000 0.078 0.000 1.107 127 F HN 0.572 nan 8.300 nan 0.000 0.563 128 S N -1.138 114.588 115.700 0.042 0.000 2.611 128 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 128 S C -1.027 173.494 174.600 -0.133 0.000 1.131 128 S CA -0.974 57.181 58.200 -0.075 0.000 0.826 128 S CB 1.002 64.076 63.200 -0.209 0.000 1.095 128 S HN -0.050 nan 8.310 nan 0.000 0.461 132 F N 1.515 121.481 119.950 0.027 0.000 2.546 132 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 132 F C -2.089 173.713 175.800 0.004 0.000 1.076 132 F CA -2.667 55.342 58.000 0.015 0.000 0.928 132 F CB 1.767 40.773 39.000 0.010 0.000 1.189 132 F HN 0.292 nan 8.300 nan 0.000 0.465 133 P HA 0.080 nan 4.420 nan 0.000 0.271 133 P C 0.014 177.326 177.300 0.021 0.000 1.216 133 P CA -0.071 63.051 63.100 0.036 0.000 0.776 133 P CB 0.397 32.075 31.700 -0.037 0.000 0.881 134 H N 0.832 119.925 119.070 0.038 0.000 2.489 134 H HA -0.130 4.426 4.556 -0.000 0.000 0.293 134 H C 1.389 176.705 175.328 -0.019 0.000 1.066 134 H CA 1.462 57.515 56.048 0.009 0.000 1.305 134 H CB -0.362 29.400 29.762 0.001 0.000 1.386 134 H HN 0.424 nan 8.280 nan 0.000 0.551 135 Q N -0.266 119.343 119.800 -0.318 0.000 2.079 135 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 135 Q C 0.798 176.728 176.000 -0.116 0.000 0.974 135 Q CA 0.770 56.459 55.803 -0.190 0.000 0.840 135 Q CB 0.031 28.612 28.738 -0.262 0.000 0.898 135 Q HN 0.453 nan 8.270 nan 0.000 0.430 139 L N 1.906 123.071 121.223 -0.096 0.000 2.046 139 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 139 L C 1.780 178.581 176.870 -0.114 0.000 1.077 139 L CA 1.813 56.611 54.840 -0.070 0.000 0.747 139 L CB -0.254 41.777 42.059 -0.047 0.000 0.896 139 L HN 0.366 nan 8.230 nan 0.000 0.432 140 I N -1.064 119.425 120.570 -0.135 0.000 2.202 140 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 140 I C 2.362 178.383 176.117 -0.160 0.000 1.091 140 I CA 1.155 62.380 61.300 -0.125 0.000 1.368 140 I CB -0.450 37.497 38.000 -0.088 0.000 1.058 140 I HN 0.348 nan 8.210 nan 0.000 0.410 141 L N 0.623 121.661 121.223 -0.309 0.000 2.013 141 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 141 L C 2.398 179.132 176.870 -0.226 0.000 1.073 141 L CA 1.892 56.519 54.840 -0.356 0.000 0.753 141 L CB -0.658 41.120 42.059 -0.468 0.000 0.890 141 L HN 0.001 nan 8.230 nan 0.000 0.432 142 V N 0.075 119.877 119.914 -0.188 0.000 2.295 142 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 142 V C 2.731 178.739 176.094 -0.144 0.000 1.049 142 V CA 1.951 64.177 62.300 -0.122 0.000 1.024 142 V CB -0.823 30.969 31.823 -0.052 0.000 0.648 142 V HN 0.596 nan 8.190 nan 0.000 0.447 143 E N 0.298 120.280 120.200 -0.364 0.000 2.058 143 E HA -0.301 4.048 4.350 -0.000 0.000 0.194 143 E C 2.241 178.773 176.600 -0.115 0.000 0.997 143 E CA 2.035 58.060 56.400 -0.625 0.000 0.801 143 E CB -0.149 29.030 29.700 -0.867 0.000 0.746 143 E HN 0.611 nan 8.360 nan 0.000 0.450 144 Q N 0.598 120.376 119.800 -0.037 0.000 2.084 144 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 144 Q C 2.291 178.338 176.000 0.079 0.000 0.978 144 Q CA 1.700 57.546 55.803 0.071 0.000 0.844 144 Q CB -0.346 28.525 28.738 0.221 0.000 0.898 144 Q HN 0.434 nan 8.270 nan 0.000 0.426 145 I N -0.619 119.987 120.570 0.061 0.000 2.315 145 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 145 I C 1.993 178.269 176.117 0.265 0.000 1.117 145 I CA 1.204 62.595 61.300 0.153 0.000 1.404 145 I CB -0.408 37.660 38.000 0.114 0.000 1.071 145 I HN 0.285 nan 8.210 nan 0.000 0.419 146 Y N 1.843 122.183 120.300 0.065 0.000 2.242 146 Y HA -0.245 4.305 4.550 -0.000 0.000 0.291 146 Y C 2.794 178.718 175.900 0.041 0.000 1.137 146 Y CA 1.465 59.583 58.100 0.030 0.000 1.181 146 Y CB -0.137 38.350 38.460 0.045 0.000 0.989 146 Y HN -0.047 nan 8.280 nan 0.000 0.527 147 R N 0.437 120.943 120.500 0.011 0.000 2.092 147 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 147 R C 2.350 178.630 176.300 -0.034 0.000 1.119 147 R CA 1.115 57.248 56.100 0.056 0.000 0.970 147 R CB -0.489 29.894 30.300 0.139 0.000 0.864 147 R HN 0.458 nan 8.270 nan 0.000 0.440 148 A N 0.394 123.205 122.820 -0.014 0.000 1.877 148 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 148 A C 1.936 179.409 177.584 -0.185 0.000 1.186 148 A CA 1.271 53.258 52.037 -0.082 0.000 0.620 148 A CB -0.739 18.223 19.000 -0.064 0.000 0.822 148 A HN 0.381 nan 8.150 nan 0.000 0.443 149 F N -0.016 119.808 119.950 -0.210 0.000 2.146 149 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 149 F C 2.663 178.220 175.800 -0.405 0.000 1.096 149 F CA 1.479 59.298 58.000 -0.300 0.000 1.275 149 F CB -0.127 38.609 39.000 -0.440 0.000 1.008 149 F HN 0.095 nan 8.300 nan 0.000 0.480 150 R N 0.325 120.596 120.500 -0.382 0.000 2.083 150 R HA -0.161 4.178 4.340 -0.000 0.000 0.237 150 R C 2.263 178.511 176.300 -0.086 0.000 1.137 150 R CA 1.584 57.503 56.100 -0.303 0.000 0.951 150 R CB -1.131 28.943 30.300 -0.375 0.000 0.851 150 R HN 0.352 nan 8.270 nan 0.000 0.434 151 I N 1.590 122.119 120.570 -0.068 0.000 2.163 151 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 151 I C 1.876 177.966 176.117 -0.045 0.000 1.085 151 I CA 1.298 62.575 61.300 -0.039 0.000 1.347 151 I CB -0.422 37.546 38.000 -0.053 0.000 1.044 151 I HN 0.138 nan 8.210 nan 0.000 0.408 152 N N 0.708 119.359 118.700 -0.083 0.000 2.166 152 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 152 N C 1.671 177.181 175.510 0.001 0.000 1.019 152 N CA 0.988 53.996 53.050 -0.071 0.000 0.856 152 N CB -0.271 38.119 38.487 -0.161 0.000 0.993 152 N HN 0.214 nan 8.380 nan 0.000 0.426 153 R N 0.244 120.774 120.500 0.050 0.000 2.323 153 R HA 0.100 4.440 4.340 -0.000 0.000 0.198 153 R C 0.687 177.031 176.300 0.075 0.000 0.988 153 R CA 0.341 56.509 56.100 0.112 0.000 1.041 153 R CB -0.757 29.686 30.300 0.239 0.000 0.926 153 R HN 0.293 nan 8.270 nan 0.000 0.476 154 G N 1.686 110.510 108.800 0.041 0.000 2.198 154 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 154 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 154 G C -0.371 174.556 174.900 0.045 0.000 1.042 154 G CA 0.127 45.247 45.100 0.034 0.000 0.791 154 G HN 0.400 nan 8.290 nan 0.000 0.502 155 E N 0.998 121.230 120.200 0.054 0.000 2.216 155 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 155 E C -2.111 174.537 176.600 0.079 0.000 0.997 155 E CA -1.860 54.580 56.400 0.067 0.000 0.817 155 E CB 1.615 31.359 29.700 0.074 0.000 1.096 155 E HN 0.219 nan 8.360 nan 0.000 0.393 156 P HA 0.082 nan 4.420 nan 0.000 0.282 156 P C -1.388 176.025 177.300 0.189 0.000 1.274 156 P CA 0.168 63.328 63.100 0.100 0.000 0.770 156 P CB 0.292 32.036 31.700 0.073 0.000 0.867 157 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 157 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758