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 2f96_1_A DATA FIRST_RESID 19 DATA SEQUENCE RHPXARRFRG YLPVVVDVET GGFNSATDAL LEIAATTVGX DEKGFLFPEH DATA SEQUENCE TYFFRIEPFE GANIEPAALE FTGIKLDHPL RXAVQEEAAL TEIFRGIRKA DATA SEQUENCE LKANGCKRAI LVGHNSSFDL GFLNAAVART GIKRNPFHPF SSFDTATLAG DATA SEQUENCE LAYGQTVLAK ACQAAGXEFD NREAHSARYD TEKTAELFCG IVNRWKEXGG DATA SEQUENCE W 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.356 176.300 0.093 0.000 0.893 19 R CA 0.000 56.141 56.100 0.068 0.000 0.921 19 R CB 0.000 30.335 30.300 0.059 0.000 0.687 20 H N 4.004 123.088 119.070 0.023 0.000 3.115 20 H HA 0.195 4.754 4.556 0.005 0.000 0.324 20 H C -1.800 173.548 175.328 0.034 0.000 1.007 20 H CA 0.651 56.716 56.048 0.029 0.000 1.385 20 H CB 0.941 30.720 29.762 0.028 0.000 1.351 20 H HN 0.577 nan 8.280 nan 0.000 0.592 24 R N 0.054 120.608 120.500 0.090 0.000 2.193 24 R HA 0.034 4.377 4.340 0.005 0.000 0.213 24 R C 2.080 178.431 176.300 0.084 0.000 1.055 24 R CA 1.227 57.392 56.100 0.109 0.000 0.995 24 R CB -0.051 30.333 30.300 0.139 0.000 0.893 24 R HN 0.363 nan 8.270 nan 0.000 0.459 25 R N 0.656 121.083 120.500 -0.122 0.000 2.073 25 R HA -0.026 4.316 4.340 0.005 0.000 0.229 25 R C 0.379 176.185 176.300 -0.823 0.000 1.120 25 R CA 1.461 57.159 56.100 -0.670 0.000 0.967 25 R CB 0.021 29.769 30.300 -0.919 0.000 0.862 25 R HN 0.101 nan 8.270 nan 0.000 0.436 26 F N -0.290 119.675 119.950 0.025 0.000 2.879 26 F HA 0.391 4.921 4.527 0.004 0.000 0.354 26 F C 0.116 176.014 175.800 0.163 0.000 1.291 26 F CA -0.767 57.320 58.000 0.144 0.000 1.238 26 F CB 0.571 39.739 39.000 0.281 0.000 1.005 26 F HN -0.118 nan 8.300 nan 0.000 0.508 27 R N 1.336 121.953 120.500 0.195 0.000 3.525 27 R HA -0.195 4.147 4.340 0.005 0.000 0.276 27 R C 1.012 177.273 176.300 -0.067 0.000 1.116 27 R CA 0.656 56.819 56.100 0.105 0.000 0.745 27 R CB -1.677 28.724 30.300 0.169 0.000 1.185 27 R HN 0.972 nan 8.270 nan 0.000 0.454 28 G N -2.959 105.813 108.800 -0.047 0.000 2.176 28 G HA2 -0.370 3.592 3.960 0.005 0.000 0.253 28 G HA3 -0.370 3.592 3.960 0.005 0.000 0.253 28 G C -0.017 174.729 174.900 -0.257 0.000 0.979 28 G CA 0.260 45.259 45.100 -0.168 0.000 0.641 28 G HN 0.425 nan 8.290 nan 0.000 0.530 29 Y N -0.606 119.745 120.300 0.085 0.000 2.304 29 Y HA 0.608 5.161 4.550 0.005 0.000 0.328 29 Y C 0.535 176.446 175.900 0.019 0.000 1.123 29 Y CA -0.964 57.136 58.100 -0.000 0.000 1.218 29 Y CB 1.443 39.848 38.460 -0.093 0.000 1.207 29 Y HN 0.183 nan 8.280 nan 0.000 0.495 30 L N 7.017 128.291 121.223 0.085 0.000 2.272 30 L HA 0.533 4.876 4.340 0.005 0.000 0.289 30 L C -2.661 174.160 176.870 -0.082 0.000 1.032 30 L CA -2.456 52.398 54.840 0.024 0.000 0.810 30 L CB 0.823 42.858 42.059 -0.040 0.000 1.205 30 L HN 0.321 nan 8.230 nan 0.000 0.422 31 P HA 0.154 nan 4.420 nan 0.000 0.271 31 P C -1.280 175.930 177.300 -0.150 0.000 1.226 31 P CA 0.011 62.971 63.100 -0.233 0.000 0.765 31 P CB 0.896 32.472 31.700 -0.207 0.000 0.835 32 V N 5.051 124.886 119.914 -0.132 0.000 2.525 32 V HA 0.190 4.313 4.120 0.005 0.000 0.299 32 V C 0.107 176.223 176.094 0.037 0.000 1.034 32 V CA -0.835 61.466 62.300 0.002 0.000 0.863 32 V CB 2.251 34.116 31.823 0.069 0.000 0.999 32 V HN 0.208 nan 8.190 nan 0.000 0.423 33 V N 5.730 125.647 119.914 0.006 0.000 2.530 33 V HA 0.440 4.563 4.120 0.005 0.000 0.282 33 V C 0.014 176.152 176.094 0.074 0.000 1.048 33 V CA -0.176 62.120 62.300 -0.006 0.000 0.997 33 V CB 1.473 33.293 31.823 -0.005 0.000 0.987 33 V HN 0.605 nan 8.190 nan 0.000 0.477 34 V N 4.052 123.997 119.914 0.052 0.000 2.638 34 V HA 0.520 4.643 4.120 0.005 0.000 0.306 34 V C -0.858 175.276 176.094 0.066 0.000 1.052 34 V CA -0.555 61.781 62.300 0.059 0.000 0.885 34 V CB 2.197 33.998 31.823 -0.036 0.000 0.999 34 V HN 0.985 nan 8.190 nan 0.000 0.424 35 D N 2.226 122.685 120.400 0.098 0.000 2.619 35 D HA 0.723 5.366 4.640 0.005 0.000 0.241 35 D C -0.875 175.499 176.300 0.122 0.000 1.087 35 D CA -0.248 53.823 54.000 0.117 0.000 0.851 35 D CB 2.382 43.257 40.800 0.125 0.000 1.474 35 D HN 0.539 nan 8.370 nan 0.000 0.478 36 V N -0.032 119.951 119.914 0.115 0.000 2.864 36 V HA 0.735 4.858 4.120 0.005 0.000 0.314 36 V C -0.580 175.549 176.094 0.059 0.000 1.073 36 V CA -0.731 61.611 62.300 0.070 0.000 0.956 36 V CB 1.975 33.784 31.823 -0.023 0.000 1.023 36 V HN 0.472 nan 8.190 nan 0.000 0.435 37 E N 2.067 122.284 120.200 0.028 0.000 2.191 37 E HA 0.685 5.038 4.350 0.005 0.000 0.274 37 E C -0.397 176.135 176.600 -0.114 0.000 0.948 37 E CA -0.219 56.172 56.400 -0.014 0.000 0.802 37 E CB 2.351 32.072 29.700 0.035 0.000 1.137 37 E HN 1.091 nan 8.360 nan 0.000 0.397 38 T N -2.468 111.974 114.554 -0.186 0.000 2.865 38 T HA 0.530 4.882 4.350 0.005 0.000 0.294 38 T C 0.653 175.254 174.700 -0.166 0.000 1.119 38 T CA -0.728 61.213 62.100 -0.266 0.000 1.007 38 T CB 1.529 69.985 68.868 -0.687 0.000 1.225 38 T HN 0.348 nan 8.240 nan 0.000 0.515 39 G N -1.048 107.699 108.800 -0.088 0.000 3.314 39 G HA2 0.576 4.539 3.960 0.005 0.000 0.238 39 G HA3 0.576 4.539 3.960 0.005 0.000 0.238 39 G C 0.647 175.508 174.900 -0.065 0.000 1.184 39 G CA 0.036 45.096 45.100 -0.066 0.000 0.806 39 G HN 1.417 nan 8.290 nan 0.000 0.536 40 G N -1.188 107.524 108.800 -0.147 0.000 2.343 40 G HA2 0.233 4.196 3.960 0.005 0.000 0.289 40 G HA3 0.233 4.196 3.960 0.005 0.000 0.289 40 G C -0.432 174.378 174.900 -0.151 0.000 1.295 40 G CA -0.799 44.198 45.100 -0.172 0.000 0.869 40 G HN -0.004 nan 8.290 nan 0.000 0.522 41 F N 0.294 120.463 119.950 0.366 0.000 2.695 41 F HA 0.361 4.891 4.527 0.005 0.000 0.303 41 F C 1.222 177.301 175.800 0.465 0.000 1.091 41 F CA -0.289 58.022 58.000 0.518 0.000 1.300 41 F CB 0.732 39.939 39.000 0.344 0.000 1.071 41 F HN 0.257 nan 8.300 nan 0.000 0.578 42 N N 0.502 119.458 118.700 0.426 0.000 2.437 42 N HA 0.015 4.757 4.740 0.005 0.000 0.243 42 N C 1.078 176.525 175.510 -0.105 0.000 1.041 42 N CA 0.136 53.289 53.050 0.173 0.000 0.940 42 N CB 1.020 39.588 38.487 0.134 0.000 1.133 42 N HN 0.068 nan 8.380 nan 0.000 0.506 43 S N 2.445 117.824 115.700 -0.534 0.000 2.447 43 S HA -0.095 4.378 4.470 0.005 0.000 0.233 43 S C 1.695 175.946 174.600 -0.581 0.000 1.006 43 S CA 0.766 58.197 58.200 -1.280 0.000 0.957 43 S CB -0.093 62.363 63.200 -1.239 0.000 0.773 43 S HN 0.500 nan 8.310 nan 0.000 0.507 44 A N 1.809 124.464 122.820 -0.276 0.000 1.970 44 A HA 0.080 4.403 4.320 0.005 0.000 0.216 44 A C 2.415 179.975 177.584 -0.040 0.000 1.170 44 A CA 1.629 53.576 52.037 -0.149 0.000 0.645 44 A CB -0.875 18.073 19.000 -0.087 0.000 0.816 44 A HN 0.754 nan 8.150 nan 0.000 0.447 45 T N -3.888 110.683 114.554 0.028 0.000 2.969 45 T HA 0.184 4.536 4.350 0.005 0.000 0.250 45 T C -0.140 174.695 174.700 0.226 0.000 1.021 45 T CA -0.002 62.187 62.100 0.148 0.000 1.003 45 T CB 0.015 68.938 68.868 0.090 0.000 1.040 45 T HN 0.129 nan 8.240 nan 0.000 0.492 46 D N 2.216 122.740 120.400 0.206 0.000 2.225 46 D HA 0.650 5.293 4.640 0.005 0.000 0.249 46 D C -0.006 176.497 176.300 0.338 0.000 1.052 46 D CA -0.382 53.757 54.000 0.231 0.000 0.909 46 D CB 1.490 42.466 40.800 0.294 0.000 1.186 46 D HN 0.472 nan 8.370 nan 0.000 0.431 47 A N 1.494 124.375 122.820 0.101 0.000 2.462 47 A HA 0.247 4.570 4.320 0.005 0.000 0.243 47 A C -0.181 177.526 177.584 0.205 0.000 1.076 47 A CA -0.260 51.813 52.037 0.061 0.000 0.773 47 A CB 0.107 19.020 19.000 -0.145 0.000 1.010 47 A HN 0.492 nan 8.150 nan 0.000 0.493 48 L N 2.690 124.073 121.223 0.268 0.000 2.290 48 L HA 0.435 4.778 4.340 0.005 0.000 0.284 48 L C 0.343 177.255 176.870 0.069 0.000 1.078 48 L CA 0.342 55.277 54.840 0.159 0.000 0.815 48 L CB 0.549 42.722 42.059 0.190 0.000 1.162 48 L HN 0.713 nan 8.230 nan 0.000 0.435 49 L N 3.349 124.582 121.223 0.016 0.000 2.717 49 L HA 0.438 4.781 4.340 0.005 0.000 0.239 49 L C 0.126 177.007 176.870 0.018 0.000 1.086 49 L CA -0.008 54.837 54.840 0.008 0.000 0.897 49 L CB 0.294 42.348 42.059 -0.009 0.000 1.214 49 L HN 0.615 nan 8.230 nan 0.000 0.508 50 E N 0.292 120.515 120.200 0.038 0.000 2.375 50 E HA 0.517 4.870 4.350 0.005 0.000 0.280 50 E C -1.505 175.160 176.600 0.108 0.000 0.972 50 E CA -0.487 55.956 56.400 0.072 0.000 0.782 50 E CB 3.589 33.397 29.700 0.181 0.000 1.229 50 E HN -0.055 nan 8.360 nan 0.000 0.439 51 I N 1.307 121.963 120.570 0.144 0.000 2.610 51 I HA 0.665 4.838 4.170 0.005 0.000 0.289 51 I C -1.764 174.538 176.117 0.307 0.000 1.163 51 I CA -0.399 61.013 61.300 0.188 0.000 1.044 51 I CB 1.290 39.366 38.000 0.127 0.000 1.251 51 I HN 0.676 nan 8.210 nan 0.000 0.424 52 A N 5.747 128.754 122.820 0.312 0.000 2.355 52 A HA 0.984 5.307 4.320 0.005 0.000 0.324 52 A C -1.128 176.589 177.584 0.223 0.000 1.117 52 A CA -0.336 51.890 52.037 0.316 0.000 0.785 52 A CB 1.667 20.810 19.000 0.238 0.000 1.254 52 A HN 1.009 nan 8.150 nan 0.000 0.453 53 A N 1.076 124.045 122.820 0.247 0.000 2.427 53 A HA 0.761 5.084 4.320 0.005 0.000 0.298 53 A C -0.542 177.188 177.584 0.243 0.000 1.036 53 A CA -0.380 51.807 52.037 0.251 0.000 0.701 53 A CB 1.330 20.516 19.000 0.310 0.000 1.250 53 A HN 0.802 nan 8.150 nan 0.000 0.412 54 T N 2.583 117.240 114.554 0.171 0.000 2.864 54 T HA 0.542 4.895 4.350 0.005 0.000 0.299 54 T C 0.339 175.112 174.700 0.123 0.000 1.011 54 T CA -0.034 62.139 62.100 0.123 0.000 0.975 54 T CB 0.952 69.859 68.868 0.065 0.000 0.962 54 T HN 0.985 nan 8.240 nan 0.000 0.448 55 T N 0.720 115.366 114.554 0.154 0.000 2.868 55 T HA 0.617 4.970 4.350 0.005 0.000 0.292 55 T C 0.117 174.845 174.700 0.046 0.000 1.028 55 T CA -0.618 61.545 62.100 0.105 0.000 1.059 55 T CB 0.693 69.647 68.868 0.142 0.000 0.991 55 T HN 0.258 nan 8.240 nan 0.000 0.531 56 V N 1.504 121.415 119.914 -0.004 0.000 2.555 56 V HA 0.763 4.886 4.120 0.005 0.000 0.302 56 V C 0.846 176.816 176.094 -0.206 0.000 1.038 56 V CA -0.555 61.702 62.300 -0.072 0.000 0.887 56 V CB 1.584 33.452 31.823 0.074 0.000 0.991 56 V HN 1.290 nan 8.190 nan 0.000 0.434 60 E N 0.539 120.830 120.200 0.152 0.000 2.267 60 E HA -0.188 4.165 4.350 0.005 0.000 0.197 60 E C 0.849 177.500 176.600 0.085 0.000 0.998 60 E CA 1.243 57.699 56.400 0.093 0.000 0.830 60 E CB -0.277 29.465 29.700 0.071 0.000 0.751 60 E HN 0.536 nan 8.360 nan 0.000 0.491 61 K N -0.429 120.055 120.400 0.141 0.000 2.374 61 K HA 0.221 4.544 4.320 0.005 0.000 0.196 61 K C 0.780 177.335 176.600 -0.074 0.000 1.023 61 K CA 0.557 56.916 56.287 0.120 0.000 1.103 61 K CB 0.626 33.310 32.500 0.306 0.000 0.848 61 K HN 0.309 nan 8.250 nan 0.000 0.528 62 G N 0.542 109.318 108.800 -0.040 0.000 2.131 62 G HA2 -0.248 3.715 3.960 0.005 0.000 0.223 62 G HA3 -0.248 3.715 3.960 0.005 0.000 0.223 62 G C -0.246 174.505 174.900 -0.248 0.000 0.990 62 G CA -0.501 44.508 45.100 -0.151 0.000 0.671 62 G HN 0.181 nan 8.290 nan 0.000 0.521 63 F N 0.507 120.530 119.950 0.122 0.000 2.404 63 F HA 0.658 5.188 4.527 0.004 0.000 0.339 63 F C 1.135 177.055 175.800 0.200 0.000 1.105 63 F CA -1.058 57.023 58.000 0.134 0.000 1.087 63 F CB 1.125 40.205 39.000 0.133 0.000 1.143 63 F HN -0.086 nan 8.300 nan 0.000 0.491 64 L N 4.021 125.448 121.223 0.340 0.000 2.375 64 L HA 0.483 4.826 4.340 0.005 0.000 0.271 64 L C -0.639 176.426 176.870 0.325 0.000 1.107 64 L CA -0.643 54.336 54.840 0.233 0.000 0.806 64 L CB 0.811 42.962 42.059 0.153 0.000 1.146 64 L HN 0.581 nan 8.230 nan 0.000 0.447 65 F N 0.890 120.947 119.950 0.178 0.000 2.631 65 F HA 0.680 5.209 4.527 0.004 0.000 0.308 65 F C -2.959 172.931 175.800 0.150 0.000 1.097 65 F CA -3.058 55.029 58.000 0.145 0.000 0.952 65 F CB 0.797 39.866 39.000 0.115 0.000 1.307 65 F HN 0.122 nan 8.300 nan 0.000 0.450 66 P HA 0.244 nan 4.420 nan 0.000 0.276 66 P C -0.419 177.028 177.300 0.247 0.000 1.243 66 P CA 0.137 63.335 63.100 0.164 0.000 0.768 66 P CB 1.695 33.486 31.700 0.152 0.000 0.856 67 E N 2.543 122.820 120.200 0.128 0.000 2.115 67 E HA 0.047 4.400 4.350 0.005 0.000 0.213 67 E C -0.117 176.628 176.600 0.241 0.000 0.936 67 E CA -0.011 56.526 56.400 0.227 0.000 0.947 67 E CB 0.183 29.949 29.700 0.110 0.000 1.169 67 E HN 0.506 nan 8.360 nan 0.000 0.497 68 H N -0.297 118.814 119.070 0.068 0.000 2.524 68 H HA 0.348 4.907 4.556 0.005 0.000 0.353 68 H C -1.222 174.086 175.328 -0.034 0.000 1.136 68 H CA -0.775 55.265 56.048 -0.013 0.000 1.193 68 H CB 1.717 31.442 29.762 -0.062 0.000 1.558 68 H HN 0.179 nan 8.280 nan 0.000 0.515 69 T N 4.833 119.017 114.554 -0.618 0.000 2.794 69 T HA 0.250 4.603 4.350 0.005 0.000 0.280 69 T C -0.954 173.272 174.700 -0.791 0.000 0.987 69 T CA -0.416 61.411 62.100 -0.454 0.000 0.993 69 T CB 0.288 69.013 68.868 -0.238 0.000 0.939 69 T HN 0.312 nan 8.240 nan 0.000 0.449 70 Y N 2.001 122.172 120.300 -0.214 0.000 2.420 70 Y HA 0.713 5.266 4.550 0.004 0.000 0.334 70 Y C -0.388 175.481 175.900 -0.052 0.000 1.094 70 Y CA -1.393 56.618 58.100 -0.148 0.000 1.126 70 Y CB 1.381 39.872 38.460 0.051 0.000 1.217 70 Y HN 0.635 nan 8.280 nan 0.000 0.462 71 F N 3.680 123.414 119.950 -0.359 0.000 2.623 71 F HA 0.632 5.162 4.527 0.005 0.000 0.323 71 F C -2.425 173.006 175.800 -0.616 0.000 1.158 71 F CA -1.739 56.085 58.000 -0.293 0.000 1.030 71 F CB 0.787 39.671 39.000 -0.193 0.000 1.280 71 F HN 0.329 nan 8.300 nan 0.000 0.474 72 F N 4.602 124.214 119.950 -0.564 0.000 2.569 72 F HA 0.615 5.144 4.527 0.004 0.000 0.312 72 F C -0.110 175.270 175.800 -0.699 0.000 1.109 72 F CA -0.895 56.757 58.000 -0.580 0.000 0.919 72 F CB 2.190 41.054 39.000 -0.227 0.000 1.211 72 F HN 0.268 nan 8.300 nan 0.000 0.446 73 R N 2.977 123.237 120.500 -0.399 0.000 2.410 73 R HA 0.603 4.945 4.340 0.005 0.000 0.288 73 R C -0.980 175.286 176.300 -0.058 0.000 1.051 73 R CA -0.672 55.310 56.100 -0.198 0.000 1.021 73 R CB 1.041 31.252 30.300 -0.148 0.000 1.032 73 R HN 0.387 nan 8.270 nan 0.000 0.481 74 I N 1.992 122.545 120.570 -0.029 0.000 2.433 74 I HA 0.184 4.357 4.170 0.005 0.000 0.292 74 I C 0.114 176.227 176.117 -0.006 0.000 1.001 74 I CA -1.033 60.259 61.300 -0.013 0.000 1.119 74 I CB 1.647 39.650 38.000 0.004 0.000 1.289 74 I HN 0.528 nan 8.210 nan 0.000 0.438 75 E N 8.006 128.202 120.200 -0.006 0.000 2.290 75 E HA 0.276 4.629 4.350 0.005 0.000 0.277 75 E C -2.318 174.286 176.600 0.008 0.000 1.035 75 E CA -1.490 54.908 56.400 -0.004 0.000 0.873 75 E CB 0.595 30.292 29.700 -0.006 0.000 1.029 75 E HN 0.212 nan 8.360 nan 0.000 0.419 76 P HA -0.044 nan 4.420 nan 0.000 0.264 76 P C -0.523 176.749 177.300 -0.046 0.000 1.183 76 P CA 0.200 63.260 63.100 -0.067 0.000 0.763 76 P CB -0.046 31.572 31.700 -0.137 0.000 0.807 77 F N 0.192 120.136 119.950 -0.010 0.000 2.490 77 F HA 0.229 4.758 4.527 0.005 0.000 0.336 77 F C 0.761 176.553 175.800 -0.012 0.000 1.178 77 F CA -1.027 56.963 58.000 -0.016 0.000 1.301 77 F CB -0.018 38.972 39.000 -0.018 0.000 1.175 77 F HN 0.305 nan 8.300 nan 0.000 0.593 78 E N 1.225 121.546 120.200 0.200 0.000 2.366 78 E HA 0.325 4.677 4.350 0.005 0.000 0.266 78 E C 1.025 177.696 176.600 0.119 0.000 1.015 78 E CA 0.777 57.228 56.400 0.085 0.000 0.906 78 E CB 0.056 29.804 29.700 0.080 0.000 0.979 78 E HN 1.109 nan 8.360 nan 0.000 0.443 79 G N 2.693 111.480 108.800 -0.022 0.000 2.157 79 G HA2 -0.309 3.654 3.960 0.005 0.000 0.248 79 G HA3 -0.309 3.654 3.960 0.005 0.000 0.248 79 G C 0.313 175.117 174.900 -0.160 0.000 0.979 79 G CA 0.033 45.123 45.100 -0.016 0.000 0.650 79 G HN 0.848 nan 8.290 nan 0.000 0.529 80 A N -0.274 122.175 122.820 -0.619 0.000 2.425 80 A HA 0.569 4.892 4.320 0.005 0.000 0.242 80 A C 0.458 177.818 177.584 -0.372 0.000 1.077 80 A CA 0.758 52.184 52.037 -1.019 0.000 0.781 80 A CB 0.267 18.296 19.000 -1.619 0.000 1.020 80 A HN 1.022 nan 8.150 nan 0.000 0.494 81 N N -0.001 118.576 118.700 -0.205 0.000 2.479 81 N HA 0.525 5.268 4.740 0.005 0.000 0.285 81 N C -1.081 174.380 175.510 -0.082 0.000 1.075 81 N CA -0.141 52.857 53.050 -0.087 0.000 0.967 81 N CB 0.437 38.922 38.487 -0.004 0.000 1.137 81 N HN 0.465 nan 8.380 nan 0.000 0.472 82 I N 2.131 122.661 120.570 -0.066 0.000 2.468 82 I HA 0.199 4.372 4.170 0.005 0.000 0.285 82 I C -0.438 175.663 176.117 -0.028 0.000 1.039 82 I CA -0.861 60.408 61.300 -0.052 0.000 1.074 82 I CB 1.647 39.604 38.000 -0.072 0.000 1.228 82 I HN 0.354 nan 8.210 nan 0.000 0.436 83 E N 7.454 127.648 120.200 -0.009 0.000 2.257 83 E HA 0.132 4.485 4.350 0.005 0.000 0.278 83 E C -1.766 174.824 176.600 -0.016 0.000 1.049 83 E CA -1.626 54.779 56.400 0.009 0.000 0.876 83 E CB 0.999 30.729 29.700 0.050 0.000 1.035 83 E HN 0.330 nan 8.360 nan 0.000 0.419 84 P HA -0.187 nan 4.420 nan 0.000 0.215 84 P C 1.091 178.333 177.300 -0.097 0.000 1.153 84 P CA 1.704 64.770 63.100 -0.057 0.000 0.853 84 P CB 0.296 31.965 31.700 -0.052 0.000 0.788 85 A N -0.078 122.689 122.820 -0.089 0.000 1.902 85 A HA -0.096 4.227 4.320 0.005 0.000 0.217 85 A C 2.327 179.819 177.584 -0.153 0.000 1.181 85 A CA 2.061 53.986 52.037 -0.187 0.000 0.623 85 A CB -1.611 17.353 19.000 -0.061 0.000 0.818 85 A HN 0.185 nan 8.150 nan 0.000 0.443 86 A N -0.221 122.613 122.820 0.025 0.000 1.865 86 A HA -0.118 4.205 4.320 0.005 0.000 0.217 86 A C 2.160 179.747 177.584 0.006 0.000 1.191 86 A CA 1.920 54.002 52.037 0.074 0.000 0.623 86 A CB -0.820 18.172 19.000 -0.014 0.000 0.826 86 A HN 0.792 nan 8.150 nan 0.000 0.444 87 L N -0.060 121.135 121.223 -0.047 0.000 2.012 87 L HA -0.194 4.149 4.340 0.005 0.000 0.210 87 L C 2.293 179.123 176.870 -0.068 0.000 1.073 87 L CA 2.939 57.748 54.840 -0.052 0.000 0.748 87 L CB -0.827 41.197 42.059 -0.058 0.000 0.891 87 L HN 0.519 nan 8.230 nan 0.000 0.431 88 E N -0.689 119.422 120.200 -0.148 0.000 2.097 88 E HA -0.271 4.082 4.350 0.005 0.000 0.196 88 E C 1.941 178.440 176.600 -0.168 0.000 1.000 88 E CA 1.912 58.181 56.400 -0.218 0.000 0.804 88 E CB -0.435 29.033 29.700 -0.387 0.000 0.740 88 E HN 0.527 nan 8.360 nan 0.000 0.454 89 F N 0.339 120.281 119.950 -0.013 0.000 2.325 89 F HA -0.051 4.478 4.527 0.005 0.000 0.299 89 F C 2.538 178.321 175.800 -0.028 0.000 1.090 89 F CA 1.556 59.548 58.000 -0.014 0.000 1.392 89 F CB -1.101 37.903 39.000 0.008 0.000 1.053 89 F HN 0.178 nan 8.300 nan 0.000 0.521 90 T N -3.159 111.475 114.554 0.133 0.000 2.915 90 T HA 0.126 4.479 4.350 0.005 0.000 0.269 90 T C 2.006 176.722 174.700 0.026 0.000 1.071 90 T CA 0.959 63.095 62.100 0.060 0.000 1.132 90 T CB -0.709 68.173 68.868 0.025 0.000 0.878 90 T HN 0.462 nan 8.240 nan 0.000 0.479 91 G N 1.240 110.049 108.800 0.015 0.000 2.148 91 G HA2 -0.228 3.735 3.960 0.005 0.000 0.254 91 G HA3 -0.228 3.735 3.960 0.005 0.000 0.254 91 G C 0.062 174.952 174.900 -0.017 0.000 0.981 91 G CA 0.141 45.235 45.100 -0.010 0.000 0.670 91 G HN 0.676 nan 8.290 nan 0.000 0.528 92 I N 0.349 120.913 120.570 -0.010 0.000 2.529 92 I HA 0.288 4.461 4.170 0.005 0.000 0.284 92 I C 0.654 176.767 176.117 -0.008 0.000 1.082 92 I CA 0.229 61.525 61.300 -0.007 0.000 1.406 92 I CB 0.994 38.994 38.000 0.001 0.000 1.405 92 I HN -0.051 nan 8.210 nan 0.000 0.548 93 K N 6.593 126.994 120.400 0.001 0.000 2.473 93 K HA 0.337 4.660 4.320 0.005 0.000 0.246 93 K C 0.529 177.159 176.600 0.050 0.000 1.011 93 K CA -0.352 55.952 56.287 0.029 0.000 0.984 93 K CB 1.242 33.776 32.500 0.058 0.000 1.250 93 K HN 0.573 nan 8.250 nan 0.000 0.454 94 L N 1.054 122.292 121.223 0.026 0.000 2.201 94 L HA -0.151 4.192 4.340 0.005 0.000 0.212 94 L C 0.687 177.577 176.870 0.034 0.000 1.105 94 L CA 1.180 56.032 54.840 0.020 0.000 0.775 94 L CB 0.094 42.150 42.059 -0.004 0.000 0.913 94 L HN 0.552 nan 8.230 nan 0.000 0.440 95 D N -2.419 118.005 120.400 0.040 0.000 2.368 95 D HA 0.014 4.657 4.640 0.005 0.000 0.218 95 D C 0.527 176.851 176.300 0.041 0.000 1.112 95 D CA 0.088 54.104 54.000 0.027 0.000 0.834 95 D CB -0.057 40.745 40.800 0.002 0.000 0.953 95 D HN 0.183 nan 8.370 nan 0.000 0.505 96 H N 2.311 121.378 119.070 -0.006 0.000 2.929 96 H HA 0.023 4.582 4.556 0.005 0.000 0.317 96 H C -1.375 173.953 175.328 0.000 0.000 1.031 96 H CA -0.908 55.139 56.048 -0.002 0.000 1.466 96 H CB 1.662 31.425 29.762 0.002 0.000 1.482 96 H HN -0.117 nan 8.280 nan 0.000 0.561 97 P HA -0.097 nan 4.420 nan 0.000 0.222 97 P C 1.083 178.411 177.300 0.048 0.000 1.147 97 P CA 0.940 63.977 63.100 -0.104 0.000 0.790 97 P CB 0.303 31.896 31.700 -0.178 0.000 0.780 98 L N -1.724 119.658 121.223 0.265 0.000 2.700 98 L HA 0.243 4.586 4.340 0.005 0.000 0.234 98 L C 1.563 178.551 176.870 0.197 0.000 1.156 98 L CA -0.545 54.442 54.840 0.245 0.000 0.946 98 L CB -0.242 41.977 42.059 0.265 0.000 1.216 98 L HN -0.078 nan 8.230 nan 0.000 0.493 102 V N -0.570 119.337 119.914 -0.012 0.000 3.046 102 V HA 0.780 4.903 4.120 0.005 0.000 0.316 102 V C -0.192 175.860 176.094 -0.070 0.000 1.104 102 V CA -1.063 61.209 62.300 -0.046 0.000 1.006 102 V CB 1.764 33.536 31.823 -0.084 0.000 1.058 102 V HN 0.882 nan 8.190 nan 0.000 0.440 103 Q N 1.784 121.536 119.800 -0.080 0.000 2.361 103 Q HA 0.081 4.424 4.340 0.005 0.000 0.276 103 Q C 1.434 177.360 176.000 -0.124 0.000 1.022 103 Q CA 0.834 56.591 55.803 -0.076 0.000 0.898 103 Q CB 1.087 29.786 28.738 -0.066 0.000 1.246 103 Q HN 1.057 nan 8.270 nan 0.000 0.410 104 E N 1.497 121.644 120.200 -0.087 0.000 2.110 104 E HA -0.269 4.084 4.350 0.005 0.000 0.193 104 E C 1.247 177.734 176.600 -0.189 0.000 0.988 104 E CA 1.466 57.794 56.400 -0.121 0.000 0.804 104 E CB -0.045 29.622 29.700 -0.055 0.000 0.745 104 E HN 0.733 nan 8.360 nan 0.000 0.458 105 E N 1.119 121.224 120.200 -0.159 0.000 2.110 105 E HA -0.194 4.159 4.350 0.005 0.000 0.193 105 E C 2.095 178.559 176.600 -0.228 0.000 0.988 105 E CA 1.185 57.478 56.400 -0.179 0.000 0.804 105 E CB -0.132 29.495 29.700 -0.122 0.000 0.745 105 E HN 0.380 nan 8.360 nan 0.000 0.458 106 A N 1.036 123.719 122.820 -0.228 0.000 1.898 106 A HA -0.056 4.267 4.320 0.005 0.000 0.216 106 A C 2.371 179.692 177.584 -0.439 0.000 1.181 106 A CA 1.658 53.536 52.037 -0.264 0.000 0.620 106 A CB -0.722 18.146 19.000 -0.220 0.000 0.819 106 A HN 0.406 nan 8.150 nan 0.000 0.442 107 A N -0.164 122.306 122.820 -0.584 0.000 1.877 107 A HA -0.023 4.299 4.320 0.005 0.000 0.216 107 A C 2.175 179.415 177.584 -0.574 0.000 1.186 107 A CA 1.476 52.946 52.037 -0.944 0.000 0.620 107 A CB -0.639 17.904 19.000 -0.763 0.000 0.822 107 A HN 0.459 nan 8.150 nan 0.000 0.443 108 L N -0.778 120.151 121.223 -0.491 0.000 2.046 108 L HA -0.164 4.179 4.340 0.005 0.000 0.208 108 L C 2.792 179.211 176.870 -0.752 0.000 1.077 108 L CA 1.728 56.135 54.840 -0.722 0.000 0.747 108 L CB -1.022 40.559 42.059 -0.797 0.000 0.896 108 L HN 0.339 nan 8.230 nan 0.000 0.432 109 T N -0.862 113.426 114.554 -0.444 0.000 2.699 109 T HA -0.256 4.096 4.350 0.005 0.000 0.268 109 T C 1.787 176.406 174.700 -0.135 0.000 1.036 109 T CA 1.879 63.843 62.100 -0.227 0.000 1.147 109 T CB -0.127 68.653 68.868 -0.148 0.000 0.862 109 T HN 0.273 nan 8.240 nan 0.000 0.446 110 E N 0.834 120.936 120.200 -0.164 0.000 2.046 110 E HA 0.011 4.363 4.350 0.005 0.000 0.190 110 E C 2.050 178.614 176.600 -0.060 0.000 0.982 110 E CA 0.901 57.286 56.400 -0.026 0.000 0.800 110 E CB -0.486 29.255 29.700 0.069 0.000 0.756 110 E HN 0.517 nan 8.360 nan 0.000 0.449 111 I N 0.080 120.571 120.570 -0.132 0.000 2.179 111 I HA -0.248 3.925 4.170 0.005 0.000 0.242 111 I C 1.885 177.969 176.117 -0.056 0.000 1.088 111 I CA 0.855 61.988 61.300 -0.279 0.000 1.357 111 I CB -0.366 37.606 38.000 -0.046 0.000 1.051 111 I HN 0.121 nan 8.210 nan 0.000 0.409 112 F N 1.036 120.919 119.950 -0.110 0.000 2.126 112 F HA -0.207 4.322 4.527 0.004 0.000 0.299 112 F C 2.712 178.459 175.800 -0.088 0.000 1.096 112 F CA 1.351 59.308 58.000 -0.071 0.000 1.255 112 F CB -1.257 37.727 39.000 -0.026 0.000 0.997 112 F HN 0.044 nan 8.300 nan 0.000 0.479 113 R N 0.281 120.858 120.500 0.128 0.000 2.083 113 R HA -0.151 4.192 4.340 0.005 0.000 0.237 113 R C 2.529 178.857 176.300 0.046 0.000 1.137 113 R CA 1.763 57.905 56.100 0.069 0.000 0.951 113 R CB -0.951 29.389 30.300 0.066 0.000 0.851 113 R HN 0.331 nan 8.270 nan 0.000 0.434 114 G N 0.655 109.456 108.800 0.002 0.000 2.422 114 G HA2 -0.220 3.743 3.960 0.005 0.000 0.218 114 G HA3 -0.220 3.743 3.960 0.005 0.000 0.218 114 G C 1.468 176.396 174.900 0.047 0.000 1.146 114 G CA 0.905 46.050 45.100 0.075 0.000 0.769 114 G HN 0.302 nan 8.290 nan 0.000 0.547 115 I N 0.046 120.587 120.570 -0.047 0.000 2.252 115 I HA -0.134 4.039 4.170 0.005 0.000 0.245 115 I C 3.013 179.080 176.117 -0.083 0.000 1.102 115 I CA 0.860 62.114 61.300 -0.077 0.000 1.385 115 I CB -0.174 37.717 38.000 -0.182 0.000 1.064 115 I HN 0.075 nan 8.210 nan 0.000 0.414 116 R N 0.637 121.098 120.500 -0.065 0.000 2.120 116 R HA -0.191 4.152 4.340 0.005 0.000 0.234 116 R C 2.308 178.590 176.300 -0.031 0.000 1.123 116 R CA 1.144 57.207 56.100 -0.062 0.000 0.975 116 R CB -0.289 29.985 30.300 -0.042 0.000 0.866 116 R HN 0.330 nan 8.270 nan 0.000 0.446 117 K N 0.674 121.076 120.400 0.004 0.000 2.057 117 K HA -0.099 4.224 4.320 0.005 0.000 0.207 117 K C 1.992 178.597 176.600 0.008 0.000 1.049 117 K CA 1.348 57.646 56.287 0.020 0.000 0.931 117 K CB -0.034 32.500 32.500 0.056 0.000 0.714 117 K HN 0.139 nan 8.250 nan 0.000 0.440 118 A N 1.171 123.998 122.820 0.012 0.000 1.969 118 A HA -0.066 4.257 4.320 0.005 0.000 0.218 118 A C 2.059 179.609 177.584 -0.056 0.000 1.169 118 A CA 0.928 52.963 52.037 -0.004 0.000 0.635 118 A CB -0.430 18.583 19.000 0.022 0.000 0.810 118 A HN 0.285 nan 8.150 nan 0.000 0.445 119 L N -0.849 120.330 121.223 -0.073 0.000 2.046 119 L HA -0.191 4.152 4.340 0.005 0.000 0.208 119 L C 2.619 179.435 176.870 -0.089 0.000 1.077 119 L CA 1.921 56.706 54.840 -0.092 0.000 0.747 119 L CB -0.415 41.582 42.059 -0.103 0.000 0.896 119 L HN 0.407 nan 8.230 nan 0.000 0.432 120 K N 0.233 120.594 120.400 -0.065 0.000 2.057 120 K HA -0.158 4.165 4.320 0.005 0.000 0.207 120 K C 2.106 178.665 176.600 -0.068 0.000 1.049 120 K CA 1.342 57.597 56.287 -0.053 0.000 0.931 120 K CB -0.112 32.371 32.500 -0.029 0.000 0.714 120 K HN 0.265 nan 8.250 nan 0.000 0.440 121 A N 0.898 123.676 122.820 -0.069 0.000 2.067 121 A HA -0.096 4.227 4.320 0.005 0.000 0.219 121 A C 1.383 178.817 177.584 -0.250 0.000 1.158 121 A CA 1.379 53.367 52.037 -0.082 0.000 0.661 121 A CB -0.243 18.738 19.000 -0.031 0.000 0.801 121 A HN 0.373 nan 8.150 nan 0.000 0.452 122 N N -1.027 117.474 118.700 -0.330 0.000 2.203 122 N HA 0.156 4.898 4.740 0.005 0.000 0.207 122 N C 0.879 176.125 175.510 -0.439 0.000 1.130 122 N CA 0.705 53.356 53.050 -0.664 0.000 0.861 122 N CB 0.583 38.866 38.487 -0.340 0.000 1.005 122 N HN 0.537 nan 8.380 nan 0.000 0.507 123 G N 1.357 110.028 108.800 -0.214 0.000 2.225 123 G HA2 -0.278 3.685 3.960 0.005 0.000 0.267 123 G HA3 -0.278 3.685 3.960 0.005 0.000 0.267 123 G C 0.100 174.962 174.900 -0.063 0.000 1.024 123 G CA 0.119 45.173 45.100 -0.076 0.000 0.784 123 G HN 0.367 nan 8.290 nan 0.000 0.507 124 C N -0.443 118.806 119.300 -0.086 0.000 2.397 124 C HA 0.666 5.129 4.460 0.005 0.000 0.343 124 C C 1.755 176.690 174.990 -0.091 0.000 1.188 124 C CA -0.074 58.896 59.018 -0.080 0.000 1.992 124 C CB 1.787 29.488 27.740 -0.066 0.000 2.358 124 C HN 0.664 nan 8.230 nan 0.000 0.518 125 K N 0.890 121.218 120.400 -0.119 0.000 2.334 125 K HA 0.271 4.594 4.320 0.005 0.000 0.195 125 K C 0.623 177.172 176.600 -0.085 0.000 1.045 125 K CA 0.381 56.602 56.287 -0.110 0.000 1.004 125 K CB 0.745 33.161 32.500 -0.141 0.000 0.837 125 K HN 0.644 nan 8.250 nan 0.000 0.510 126 R N -0.276 120.189 120.500 -0.059 0.000 2.664 126 R HA 0.438 4.781 4.340 0.005 0.000 0.266 126 R C -1.824 174.492 176.300 0.027 0.000 1.046 126 R CA -0.437 55.673 56.100 0.016 0.000 0.885 126 R CB 2.207 32.643 30.300 0.227 0.000 1.254 126 R HN 0.219 nan 8.270 nan 0.000 0.465 127 A N 2.587 125.307 122.820 -0.168 0.000 2.302 127 A HA 0.608 4.931 4.320 0.005 0.000 0.285 127 A C -0.652 176.824 177.584 -0.180 0.000 1.105 127 A CA -0.461 51.395 52.037 -0.302 0.000 0.816 127 A CB 0.579 19.083 19.000 -0.827 0.000 1.067 127 A HN 0.657 nan 8.150 nan 0.000 0.489 128 I N 1.979 122.416 120.570 -0.222 0.000 2.436 128 I HA 0.423 4.596 4.170 0.005 0.000 0.289 128 I C -0.683 175.322 176.117 -0.186 0.000 1.010 128 I CA -0.984 60.125 61.300 -0.318 0.000 1.098 128 I CB 1.212 38.732 38.000 -0.800 0.000 1.266 128 I HN 0.740 nan 8.210 nan 0.000 0.434 129 L N 8.275 129.515 121.223 0.028 0.000 2.455 129 L HA 0.301 4.644 4.340 0.005 0.000 0.272 129 L C -0.991 175.778 176.870 -0.169 0.000 1.174 129 L CA 0.113 54.966 54.840 0.021 0.000 0.869 129 L CB 0.818 42.811 42.059 -0.110 0.000 1.130 129 L HN 0.430 nan 8.230 nan 0.000 0.474 130 V N 4.985 124.799 119.914 -0.168 0.000 2.459 130 V HA 0.903 5.026 4.120 0.005 0.000 0.295 130 V C 0.449 176.485 176.094 -0.097 0.000 1.029 130 V CA -0.006 62.159 62.300 -0.224 0.000 0.874 130 V CB 1.202 32.703 31.823 -0.536 0.000 0.985 130 V HN 0.973 nan 8.190 nan 0.000 0.438 131 G N 1.761 110.541 108.800 -0.033 0.000 2.601 131 G HA2 0.471 4.434 3.960 0.005 0.000 0.291 131 G HA3 0.471 4.434 3.960 0.005 0.000 0.291 131 G C -2.013 172.934 174.900 0.078 0.000 1.456 131 G CA -0.785 44.342 45.100 0.045 0.000 0.804 131 G HN 0.706 nan 8.290 nan 0.000 0.499 132 H N 0.264 119.363 119.070 0.049 0.000 2.705 132 H HA 0.388 4.947 4.556 0.005 0.000 0.291 132 H C 0.560 175.915 175.328 0.046 0.000 1.085 132 H CA 0.529 56.603 56.048 0.043 0.000 1.357 132 H CB -0.145 29.638 29.762 0.034 0.000 1.419 132 H HN 0.647 nan 8.280 nan 0.000 0.462 133 N N 2.144 120.775 118.700 -0.114 0.000 2.726 133 N HA -0.241 4.502 4.740 0.005 0.000 0.253 133 N C 0.693 176.255 175.510 0.085 0.000 1.059 133 N CA 0.650 53.692 53.050 -0.014 0.000 0.701 133 N CB -0.797 37.703 38.487 0.022 0.000 0.899 133 N HN 0.688 nan 8.380 nan 0.000 0.548 134 S N -1.629 114.091 115.700 0.033 0.000 2.447 134 S HA -0.187 4.285 4.470 0.005 0.000 0.233 134 S C 2.060 176.687 174.600 0.046 0.000 1.006 134 S CA 1.035 59.260 58.200 0.042 0.000 0.957 134 S CB -0.136 63.054 63.200 -0.016 0.000 0.773 134 S HN 0.625 nan 8.310 nan 0.000 0.507 135 S N 1.153 116.876 115.700 0.038 0.000 2.423 135 S HA -0.065 4.408 4.470 0.005 0.000 0.231 135 S C 1.484 176.144 174.600 0.101 0.000 1.014 135 S CA 0.653 58.862 58.200 0.016 0.000 0.965 135 S CB -0.976 62.212 63.200 -0.020 0.000 0.785 135 S HN 0.528 nan 8.310 nan 0.000 0.495 136 F N 3.414 123.401 119.950 0.062 0.000 2.075 136 F HA -0.111 4.419 4.527 0.005 0.000 0.297 136 F C 1.994 177.917 175.800 0.206 0.000 1.113 136 F CA 2.055 60.152 58.000 0.160 0.000 1.218 136 F CB -0.489 38.608 39.000 0.162 0.000 0.984 136 F HN 0.159 nan 8.300 nan 0.000 0.472 137 D N 0.453 120.967 120.400 0.189 0.000 2.117 137 D HA -0.188 4.455 4.640 0.005 0.000 0.197 137 D C 2.269 178.552 176.300 -0.029 0.000 0.987 137 D CA 1.419 55.457 54.000 0.063 0.000 0.829 137 D CB -0.565 40.294 40.800 0.099 0.000 0.961 137 D HN 0.300 nan 8.370 nan 0.000 0.460 138 L N 1.613 122.805 121.223 -0.051 0.000 2.042 138 L HA -0.073 4.269 4.340 0.005 0.000 0.210 138 L C 2.359 179.177 176.870 -0.087 0.000 1.076 138 L CA 1.986 56.765 54.840 -0.101 0.000 0.749 138 L CB -1.032 40.971 42.059 -0.094 0.000 0.893 138 L HN 0.016 nan 8.230 nan 0.000 0.432 139 G N -1.562 107.186 108.800 -0.087 0.000 2.418 139 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 139 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 139 G C 1.490 176.252 174.900 -0.230 0.000 1.158 139 G CA 0.869 45.879 45.100 -0.150 0.000 0.771 139 G HN 0.403 nan 8.290 nan 0.000 0.545 140 F N 0.012 119.803 119.950 -0.266 0.000 2.186 140 F HA 0.066 4.595 4.527 0.004 0.000 0.299 140 F C 2.411 178.121 175.800 -0.150 0.000 1.090 140 F CA 0.887 58.751 58.000 -0.226 0.000 1.307 140 F CB -0.286 38.536 39.000 -0.296 0.000 1.019 140 F HN 0.133 nan 8.300 nan 0.000 0.489 141 L N 0.457 121.682 121.223 0.005 0.000 2.017 141 L HA -0.211 4.132 4.340 0.005 0.000 0.208 141 L C 2.057 178.904 176.870 -0.038 0.000 1.073 141 L CA 1.828 56.645 54.840 -0.038 0.000 0.745 141 L CB -1.002 40.973 42.059 -0.140 0.000 0.894 141 L HN -0.020 nan 8.230 nan 0.000 0.432 142 N N 0.225 118.886 118.700 -0.065 0.000 2.166 142 N HA -0.141 4.602 4.740 0.005 0.000 0.186 142 N C 1.813 177.273 175.510 -0.083 0.000 1.019 142 N CA 1.577 54.594 53.050 -0.054 0.000 0.856 142 N CB -0.480 37.972 38.487 -0.058 0.000 0.993 142 N HN 0.558 nan 8.380 nan 0.000 0.426 143 A N 0.811 123.548 122.820 -0.138 0.000 1.898 143 A HA 0.093 4.416 4.320 0.005 0.000 0.216 143 A C 2.355 179.837 177.584 -0.170 0.000 1.181 143 A CA 1.751 53.679 52.037 -0.182 0.000 0.620 143 A CB -0.760 18.070 19.000 -0.282 0.000 0.819 143 A HN 0.303 nan 8.150 nan 0.000 0.442 144 A N -0.472 122.276 122.820 -0.120 0.000 1.902 144 A HA -0.007 4.316 4.320 0.005 0.000 0.217 144 A C 2.207 179.729 177.584 -0.103 0.000 1.181 144 A CA 1.746 53.713 52.037 -0.117 0.000 0.623 144 A CB -0.972 17.995 19.000 -0.054 0.000 0.818 144 A HN 0.384 nan 8.150 nan 0.000 0.443 145 V N -0.091 119.797 119.914 -0.044 0.000 2.332 145 V HA -0.288 3.835 4.120 0.005 0.000 0.248 145 V C 3.030 179.102 176.094 -0.036 0.000 1.055 145 V CA 2.031 64.334 62.300 0.005 0.000 1.038 145 V CB -1.183 30.699 31.823 0.099 0.000 0.651 145 V HN 0.624 nan 8.190 nan 0.000 0.450 146 A N -0.455 122.324 122.820 -0.069 0.000 1.930 146 A HA -0.182 4.141 4.320 0.005 0.000 0.217 146 A C 2.391 179.906 177.584 -0.114 0.000 1.175 146 A CA 1.527 53.514 52.037 -0.084 0.000 0.627 146 A CB -0.425 18.517 19.000 -0.096 0.000 0.815 146 A HN 0.500 nan 8.150 nan 0.000 0.443 147 R N -0.671 119.728 120.500 -0.168 0.000 2.073 147 R HA -0.081 4.262 4.340 0.005 0.000 0.229 147 R C 2.374 178.585 176.300 -0.150 0.000 1.120 147 R CA 1.798 57.770 56.100 -0.214 0.000 0.967 147 R CB -0.532 29.546 30.300 -0.371 0.000 0.862 147 R HN 0.730 nan 8.270 nan 0.000 0.436 148 T N -3.104 111.376 114.554 -0.123 0.000 3.067 148 T HA 0.084 4.436 4.350 0.005 0.000 0.261 148 T C 1.444 176.106 174.700 -0.063 0.000 1.110 148 T CA 0.697 62.742 62.100 -0.092 0.000 1.113 148 T CB 0.292 69.102 68.868 -0.097 0.000 0.917 148 T HN 0.401 nan 8.240 nan 0.000 0.499 149 G N 1.514 110.282 108.800 -0.053 0.000 2.179 149 G HA2 -0.237 3.726 3.960 0.005 0.000 0.257 149 G HA3 -0.237 3.726 3.960 0.005 0.000 0.257 149 G C 0.075 174.969 174.900 -0.010 0.000 1.010 149 G CA 0.170 45.251 45.100 -0.032 0.000 0.736 149 G HN 0.691 nan 8.290 nan 0.000 0.513 150 I N 0.118 120.691 120.570 0.004 0.000 2.710 150 I HA 0.177 4.350 4.170 0.005 0.000 0.286 150 I C 0.951 177.111 176.117 0.072 0.000 1.181 150 I CA 0.540 61.868 61.300 0.047 0.000 1.430 150 I CB 0.596 38.649 38.000 0.089 0.000 1.367 150 I HN 0.070 nan 8.210 nan 0.000 0.577 151 K N 5.063 125.503 120.400 0.066 0.000 2.166 151 K HA 0.570 4.892 4.320 0.005 0.000 0.245 151 K C -0.388 176.242 176.600 0.051 0.000 0.967 151 K CA -0.767 55.546 56.287 0.043 0.000 0.863 151 K CB 1.191 33.702 32.500 0.019 0.000 1.107 151 K HN 0.365 nan 8.250 nan 0.000 0.436 152 R N 0.801 121.303 120.500 0.004 0.000 3.201 152 R HA -0.187 4.156 4.340 0.005 0.000 0.254 152 R C -0.591 175.647 176.300 -0.103 0.000 0.978 152 R CA -0.089 55.988 56.100 -0.038 0.000 0.661 152 R CB -1.801 28.486 30.300 -0.022 0.000 1.170 152 R HN 0.604 nan 8.270 nan 0.000 0.430 153 N N 2.166 120.791 118.700 -0.125 0.000 2.438 153 N HA 0.048 4.791 4.740 0.005 0.000 0.267 153 N C -1.066 174.223 175.510 -0.368 0.000 1.222 153 N CA -1.772 51.075 53.050 -0.339 0.000 0.930 153 N CB 0.840 39.265 38.487 -0.104 0.000 1.083 153 N HN 0.115 nan 8.380 nan 0.000 0.476 154 P HA 0.046 nan 4.420 nan 0.000 0.245 154 P C -0.357 176.707 177.300 -0.393 0.000 1.212 154 P CA 0.276 63.116 63.100 -0.433 0.000 0.774 154 P CB 0.046 31.436 31.700 -0.517 0.000 0.999 155 F N 0.377 120.153 119.950 -0.289 0.000 2.384 155 F HA 0.221 4.751 4.527 0.005 0.000 0.338 155 F C 1.616 177.362 175.800 -0.091 0.000 1.103 155 F CA -0.683 57.224 58.000 -0.155 0.000 1.157 155 F CB 0.224 39.144 39.000 -0.134 0.000 1.167 155 F HN -0.057 nan 8.300 nan 0.000 0.529 156 H N 5.739 124.836 119.070 0.045 0.000 3.094 156 H HA -0.006 4.552 4.556 0.005 0.000 0.320 156 H C -1.553 173.795 175.328 0.034 0.000 1.000 156 H CA -0.788 55.255 56.048 -0.008 0.000 1.413 156 H CB 1.293 30.940 29.762 -0.192 0.000 1.405 156 H HN 0.345 nan 8.280 nan 0.000 0.586 157 P HA -0.090 nan 4.420 nan 0.000 0.233 157 P C 0.712 178.139 177.300 0.211 0.000 1.167 157 P CA 0.916 64.039 63.100 0.039 0.000 0.770 157 P CB 0.149 31.823 31.700 -0.043 0.000 0.837 158 F N -1.053 119.018 119.950 0.201 0.000 2.767 158 F HA 0.336 4.866 4.527 0.005 0.000 0.329 158 F C 0.359 176.215 175.800 0.093 0.000 0.912 158 F CA 0.088 58.177 58.000 0.147 0.000 1.115 158 F CB 0.399 39.480 39.000 0.134 0.000 0.936 158 F HN -0.368 nan 8.300 nan 0.000 0.624 159 S N 0.870 116.610 115.700 0.067 0.000 2.617 159 S HA 0.684 5.156 4.470 0.005 0.000 0.283 159 S C -0.494 173.904 174.600 -0.336 0.000 1.189 159 S CA 0.013 58.002 58.200 -0.352 0.000 1.036 159 S CB 1.461 64.288 63.200 -0.622 0.000 1.014 159 S HN 0.420 nan 8.310 nan 0.000 0.522 160 S N 0.933 116.451 115.700 -0.304 0.000 2.565 160 S HA 0.683 5.156 4.470 0.005 0.000 0.269 160 S C -1.652 172.894 174.600 -0.090 0.000 1.153 160 S CA -0.854 57.190 58.200 -0.261 0.000 0.835 160 S CB 0.468 63.569 63.200 -0.164 0.000 1.122 160 S HN 0.306 nan 8.310 nan 0.000 0.462 161 F N 1.969 121.789 119.950 -0.216 0.000 2.391 161 F HA 0.460 4.990 4.527 0.005 0.000 0.359 161 F C 0.508 176.221 175.800 -0.145 0.000 1.122 161 F CA -1.267 56.623 58.000 -0.185 0.000 1.120 161 F CB 0.974 39.832 39.000 -0.236 0.000 1.142 161 F HN 0.739 nan 8.300 nan 0.000 0.483 162 D N 1.899 122.344 120.400 0.074 0.000 2.316 162 D HA 0.102 4.745 4.640 0.005 0.000 0.245 162 D C 1.239 177.519 176.300 -0.033 0.000 1.171 162 D CA -0.056 53.931 54.000 -0.022 0.000 0.856 162 D CB 1.110 41.873 40.800 -0.062 0.000 1.090 162 D HN 0.597 nan 8.370 nan 0.000 0.476 163 T N 1.088 115.622 114.554 -0.033 0.000 3.035 163 T HA -0.033 4.320 4.350 0.005 0.000 0.268 163 T C 1.764 176.386 174.700 -0.131 0.000 1.109 163 T CA 0.702 62.820 62.100 0.031 0.000 1.119 163 T CB -0.060 68.944 68.868 0.227 0.000 0.900 163 T HN 0.300 nan 8.240 nan 0.000 0.503 164 A N 1.568 124.104 122.820 -0.473 0.000 1.969 164 A HA 0.019 4.342 4.320 0.005 0.000 0.218 164 A C 2.565 180.068 177.584 -0.135 0.000 1.169 164 A CA 1.778 53.560 52.037 -0.425 0.000 0.635 164 A CB -1.281 17.410 19.000 -0.514 0.000 0.810 164 A HN 0.521 nan 8.150 nan 0.000 0.445 165 T N 0.452 114.937 114.554 -0.115 0.000 2.737 165 T HA -0.040 4.313 4.350 0.005 0.000 0.265 165 T C 1.796 176.461 174.700 -0.058 0.000 1.038 165 T CA 1.381 63.438 62.100 -0.072 0.000 1.144 165 T CB -0.339 68.485 68.868 -0.073 0.000 0.866 165 T HN 0.372 nan 8.240 nan 0.000 0.434 166 L N 0.681 121.876 121.223 -0.047 0.000 2.093 166 L HA -0.036 4.307 4.340 0.005 0.000 0.208 166 L C 2.967 179.825 176.870 -0.021 0.000 1.085 166 L CA 1.143 55.956 54.840 -0.046 0.000 0.755 166 L CB -0.587 41.469 42.059 -0.005 0.000 0.904 166 L HN 0.238 nan 8.230 nan 0.000 0.435 167 A N 0.172 123.026 122.820 0.056 0.000 1.968 167 A HA -0.008 4.315 4.320 0.005 0.000 0.217 167 A C 2.397 180.036 177.584 0.091 0.000 1.169 167 A CA 1.237 53.364 52.037 0.151 0.000 0.638 167 A CB -0.999 18.157 19.000 0.260 0.000 0.812 167 A HN 0.410 nan 8.150 nan 0.000 0.446 168 G N 0.359 109.182 108.800 0.039 0.000 2.491 168 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 168 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 168 G C 1.515 176.411 174.900 -0.006 0.000 1.180 168 G CA 1.364 46.476 45.100 0.019 0.000 0.774 168 G HN 0.519 nan 8.290 nan 0.000 0.562 169 L N 1.245 122.445 121.223 -0.038 0.000 1.976 169 L HA 0.148 4.491 4.340 0.005 0.000 0.209 169 L C 3.056 179.866 176.870 -0.099 0.000 1.071 169 L CA 2.571 57.379 54.840 -0.052 0.000 0.746 169 L CB -0.757 41.264 42.059 -0.064 0.000 0.890 169 L HN 0.230 nan 8.230 nan 0.000 0.432 170 A N -1.860 120.829 122.820 -0.220 0.000 1.897 170 A HA -0.135 4.187 4.320 0.005 0.000 0.215 170 A C 1.689 178.928 177.584 -0.574 0.000 1.181 170 A CA 1.886 53.618 52.037 -0.507 0.000 0.620 170 A CB -0.690 17.778 19.000 -0.886 0.000 0.821 170 A HN 0.652 nan 8.150 nan 0.000 0.443 171 Y N -2.035 118.286 120.300 0.034 0.000 2.527 171 Y HA 0.400 4.953 4.550 0.005 0.000 0.247 171 Y C 1.585 177.497 175.900 0.020 0.000 1.138 171 Y CA -0.010 58.106 58.100 0.026 0.000 1.228 171 Y CB 0.486 38.960 38.460 0.024 0.000 1.252 171 Y HN 0.393 nan 8.280 nan 0.000 0.531 172 G N 0.893 109.757 108.800 0.107 0.000 2.225 172 G HA2 -0.236 3.727 3.960 0.005 0.000 0.267 172 G HA3 -0.236 3.727 3.960 0.005 0.000 0.267 172 G C -0.251 174.697 174.900 0.081 0.000 1.024 172 G CA 0.081 45.226 45.100 0.075 0.000 0.784 172 G HN 0.235 nan 8.290 nan 0.000 0.507 173 Q N -0.800 119.068 119.800 0.113 0.000 2.356 173 Q HA 0.610 4.953 4.340 0.005 0.000 0.270 173 Q C 1.046 177.103 176.000 0.095 0.000 1.058 173 Q CA 0.133 55.990 55.803 0.090 0.000 0.802 173 Q CB 1.706 30.498 28.738 0.091 0.000 1.303 173 Q HN 0.486 nan 8.270 nan 0.000 0.444 174 T N -3.148 111.450 114.554 0.073 0.000 3.001 174 T HA 0.222 4.575 4.350 0.005 0.000 0.251 174 T C 0.760 175.576 174.700 0.193 0.000 1.040 174 T CA 0.003 62.160 62.100 0.095 0.000 0.985 174 T CB 0.365 69.257 68.868 0.039 0.000 1.011 174 T HN 0.207 nan 8.240 nan 0.000 0.509 175 V N 3.234 123.204 119.914 0.093 0.000 2.498 175 V HA 0.281 4.404 4.120 0.005 0.000 0.279 175 V C 1.495 177.500 176.094 -0.149 0.000 1.048 175 V CA -0.676 61.630 62.300 0.010 0.000 0.967 175 V CB 1.203 32.993 31.823 -0.055 0.000 0.988 175 V HN 0.279 nan 8.190 nan 0.000 0.473 176 L N 6.143 127.093 121.223 -0.455 0.000 2.012 176 L HA -0.116 4.227 4.340 0.005 0.000 0.210 176 L C 2.349 178.780 176.870 -0.732 0.000 1.073 176 L CA 2.754 57.108 54.840 -0.811 0.000 0.748 176 L CB -0.817 40.658 42.059 -0.973 0.000 0.891 176 L HN 0.744 nan 8.230 nan 0.000 0.431 177 A N -0.800 121.521 122.820 -0.832 0.000 1.902 177 A HA -0.246 4.077 4.320 0.005 0.000 0.217 177 A C 2.354 179.703 177.584 -0.391 0.000 1.181 177 A CA 2.060 53.562 52.037 -0.892 0.000 0.623 177 A CB -0.533 18.164 19.000 -0.505 0.000 0.818 177 A HN 0.513 nan 8.150 nan 0.000 0.443 178 K N -0.366 119.883 120.400 -0.252 0.000 2.148 178 K HA 0.061 4.384 4.320 0.005 0.000 0.204 178 K C 2.231 178.747 176.600 -0.139 0.000 1.050 178 K CA 0.934 57.135 56.287 -0.142 0.000 0.942 178 K CB -0.254 32.195 32.500 -0.085 0.000 0.724 178 K HN 0.450 nan 8.250 nan 0.000 0.446 179 A N 0.760 123.495 122.820 -0.142 0.000 1.855 179 A HA -0.178 4.145 4.320 0.005 0.000 0.215 179 A C 2.331 179.777 177.584 -0.229 0.000 1.191 179 A CA 1.466 53.446 52.037 -0.095 0.000 0.613 179 A CB -1.013 18.018 19.000 0.052 0.000 0.829 179 A HN 0.421 nan 8.150 nan 0.000 0.442 180 C N -0.821 118.355 119.300 -0.207 0.000 2.413 180 C HA -0.137 4.326 4.460 0.005 0.000 0.277 180 C C 2.902 177.804 174.990 -0.146 0.000 1.265 180 C CA 1.212 60.142 59.018 -0.147 0.000 1.752 180 C CB -1.527 26.184 27.740 -0.049 0.000 1.998 180 C HN 0.681 nan 8.230 nan 0.000 0.489 181 Q N 0.764 120.480 119.800 -0.140 0.000 2.046 181 Q HA -0.107 4.236 4.340 0.005 0.000 0.200 181 Q C 2.569 178.467 176.000 -0.170 0.000 0.975 181 Q CA 1.757 57.499 55.803 -0.101 0.000 0.836 181 Q CB -0.369 28.329 28.738 -0.065 0.000 0.896 181 Q HN 0.725 nan 8.270 nan 0.000 0.428 182 A N 1.012 123.678 122.820 -0.255 0.000 1.940 182 A HA -0.146 4.177 4.320 0.005 0.000 0.219 182 A C 2.163 179.392 177.584 -0.593 0.000 1.176 182 A CA 1.648 53.471 52.037 -0.357 0.000 0.631 182 A CB -0.727 18.058 19.000 -0.358 0.000 0.814 182 A HN 0.398 nan 8.150 nan 0.000 0.446 183 A N -1.434 120.919 122.820 -0.779 0.000 2.235 183 A HA 0.448 4.771 4.320 0.005 0.000 0.208 183 A C 1.486 178.954 177.584 -0.193 0.000 1.172 183 A CA 1.305 52.977 52.037 -0.608 0.000 0.786 183 A CB -1.268 17.479 19.000 -0.421 0.000 0.804 183 A HN 2.165 nan 8.150 nan 0.000 0.479 187 F N 0.723 120.683 119.950 0.016 0.000 2.604 187 F HA 0.575 5.105 4.527 0.005 0.000 0.316 187 F C -0.153 175.702 175.800 0.092 0.000 1.136 187 F CA 0.337 58.378 58.000 0.068 0.000 0.989 187 F CB 1.717 40.730 39.000 0.021 0.000 1.258 187 F HN 0.848 nan 8.300 nan 0.000 0.451 188 D N 1.783 122.206 120.400 0.039 0.000 2.249 188 D HA 0.413 5.056 4.640 0.005 0.000 0.246 188 D C 0.033 176.543 176.300 0.351 0.000 1.114 188 D CA 0.053 54.132 54.000 0.132 0.000 0.854 188 D CB 0.985 41.785 40.800 -0.000 0.000 1.132 188 D HN 0.935 nan 8.370 nan 0.000 0.461 189 N N 0.052 118.890 118.700 0.229 0.000 3.259 189 N HA 0.441 5.184 4.740 0.005 0.000 0.308 189 N C 1.565 177.106 175.510 0.051 0.000 1.334 189 N CA 0.517 53.666 53.050 0.165 0.000 1.202 189 N CB -0.185 38.363 38.487 0.102 0.000 1.485 189 N HN 0.764 nan 8.380 nan 0.000 0.549 190 R N -0.604 119.889 120.500 -0.011 0.000 2.140 190 R HA 0.519 4.862 4.340 0.005 0.000 0.213 190 R C 1.773 177.938 176.300 -0.225 0.000 1.059 190 R CA 2.354 58.362 56.100 -0.154 0.000 1.000 190 R CB -1.181 28.971 30.300 -0.247 0.000 0.910 190 R HN 1.606 nan 8.270 nan 0.000 0.455 191 E N -2.467 117.547 120.200 -0.309 0.000 4.380 191 E HA -0.059 4.294 4.350 0.005 0.000 0.319 191 E C 0.923 177.315 176.600 -0.346 0.000 0.642 191 E CA 1.458 57.716 56.400 -0.236 0.000 1.849 191 E CB -2.270 27.363 29.700 -0.113 0.000 1.830 191 E HN 1.979 nan 8.360 nan 0.000 0.473 192 A N 2.048 124.564 122.820 -0.507 0.000 2.880 192 A HA 0.603 4.925 4.320 0.005 0.000 0.328 192 A C -0.249 177.034 177.584 -0.503 0.000 1.440 192 A CA -0.008 51.807 52.037 -0.370 0.000 1.068 192 A CB -0.184 18.681 19.000 -0.225 0.000 1.163 192 A HN 0.547 nan 8.150 nan 0.000 0.510 193 H N 0.949 119.933 119.070 -0.142 0.000 2.529 193 H HA 0.425 4.984 4.556 0.005 0.000 0.348 193 H C 0.375 175.661 175.328 -0.070 0.000 1.079 193 H CA -0.361 55.563 56.048 -0.207 0.000 1.198 193 H CB 1.949 31.548 29.762 -0.272 0.000 1.521 193 H HN 0.618 nan 8.280 nan 0.000 0.514 194 S N 1.034 116.770 115.700 0.060 0.000 2.600 194 S HA 0.282 4.755 4.470 0.005 0.000 0.265 194 S C 1.549 176.177 174.600 0.047 0.000 1.325 194 S CA -0.151 58.077 58.200 0.046 0.000 1.002 194 S CB 1.236 64.403 63.200 -0.056 0.000 0.921 194 S HN 0.718 nan 8.310 nan 0.000 0.554 195 A N 1.645 124.529 122.820 0.106 0.000 1.986 195 A HA -0.163 4.159 4.320 0.005 0.000 0.220 195 A C 2.313 179.876 177.584 -0.034 0.000 1.171 195 A CA 1.791 53.900 52.037 0.120 0.000 0.640 195 A CB -0.885 18.275 19.000 0.267 0.000 0.811 195 A HN 0.941 nan 8.150 nan 0.000 0.451 196 R N -2.133 118.135 120.500 -0.386 0.000 2.081 196 R HA -0.186 4.157 4.340 0.005 0.000 0.235 196 R C 2.074 178.246 176.300 -0.213 0.000 1.131 196 R CA 1.888 57.706 56.100 -0.470 0.000 0.960 196 R CB -0.459 29.244 30.300 -0.995 0.000 0.856 196 R HN 0.648 nan 8.270 nan 0.000 0.436 197 Y N 1.310 121.440 120.300 -0.284 0.000 2.181 197 Y HA -0.230 4.323 4.550 0.005 0.000 0.288 197 Y C 1.622 177.413 175.900 -0.181 0.000 1.146 197 Y CA 2.169 60.112 58.100 -0.261 0.000 1.164 197 Y CB -0.128 38.135 38.460 -0.329 0.000 0.982 197 Y HN 0.147 nan 8.280 nan 0.000 0.515 198 D N -1.231 119.224 120.400 0.091 0.000 2.144 198 D HA -0.124 4.519 4.640 0.005 0.000 0.200 198 D C 2.117 178.450 176.300 0.054 0.000 0.978 198 D CA 1.779 55.861 54.000 0.136 0.000 0.833 198 D CB -0.191 40.727 40.800 0.197 0.000 0.961 198 D HN 0.306 nan 8.370 nan 0.000 0.470 199 T N 0.095 114.659 114.554 0.017 0.000 2.812 199 T HA -0.065 4.287 4.350 0.005 0.000 0.264 199 T C 1.660 176.353 174.700 -0.012 0.000 1.042 199 T CA 0.866 62.980 62.100 0.023 0.000 1.140 199 T CB -0.083 68.806 68.868 0.034 0.000 0.870 199 T HN 0.221 nan 8.240 nan 0.000 0.445 200 E N 0.758 120.907 120.200 -0.085 0.000 2.072 200 E HA -0.097 4.256 4.350 0.005 0.000 0.191 200 E C 2.411 178.947 176.600 -0.107 0.000 0.985 200 E CA 0.745 57.082 56.400 -0.106 0.000 0.801 200 E CB 0.038 29.638 29.700 -0.168 0.000 0.750 200 E HN 0.205 nan 8.360 nan 0.000 0.452 201 K N 0.260 120.550 120.400 -0.184 0.000 2.057 201 K HA -0.073 4.250 4.320 0.005 0.000 0.207 201 K C 2.248 178.878 176.600 0.049 0.000 1.049 201 K CA 1.219 57.453 56.287 -0.088 0.000 0.931 201 K CB -0.549 31.922 32.500 -0.049 0.000 0.714 201 K HN 0.119 nan 8.250 nan 0.000 0.440 202 T N 1.409 116.007 114.554 0.073 0.000 2.777 202 T HA -0.087 4.265 4.350 0.005 0.000 0.266 202 T C 1.983 176.778 174.700 0.160 0.000 1.040 202 T CA 1.353 63.529 62.100 0.127 0.000 1.141 202 T CB -0.172 68.772 68.868 0.127 0.000 0.868 202 T HN 0.314 nan 8.240 nan 0.000 0.444 203 A N 1.323 124.215 122.820 0.120 0.000 1.902 203 A HA -0.135 4.188 4.320 0.005 0.000 0.217 203 A C 2.205 179.913 177.584 0.207 0.000 1.181 203 A CA 1.830 53.967 52.037 0.167 0.000 0.623 203 A CB -0.582 18.483 19.000 0.109 0.000 0.818 203 A HN 0.579 nan 8.150 nan 0.000 0.443 204 E N -0.730 119.550 120.200 0.134 0.000 2.051 204 E HA -0.195 4.158 4.350 0.005 0.000 0.192 204 E C 1.928 178.615 176.600 0.146 0.000 0.991 204 E CA 1.255 57.727 56.400 0.121 0.000 0.799 204 E CB -0.189 29.546 29.700 0.059 0.000 0.748 204 E HN 0.449 nan 8.360 nan 0.000 0.449 205 L N 0.478 121.795 121.223 0.157 0.000 1.989 205 L HA -0.177 4.166 4.340 0.005 0.000 0.211 205 L C 2.118 179.126 176.870 0.230 0.000 1.071 205 L CA 1.814 56.768 54.840 0.190 0.000 0.749 205 L CB -0.838 41.334 42.059 0.188 0.000 0.890 205 L HN 0.230 nan 8.230 nan 0.000 0.431 206 F N -0.120 119.894 119.950 0.107 0.000 2.046 206 F HA -0.307 4.223 4.527 0.005 0.000 0.297 206 F C 2.534 178.394 175.800 0.100 0.000 1.123 206 F CA 2.137 60.190 58.000 0.088 0.000 1.199 206 F CB -0.966 38.080 39.000 0.077 0.000 0.972 206 F HN 0.211 nan 8.300 nan 0.000 0.474 207 C N 0.750 120.097 119.300 0.079 0.000 2.425 207 C HA -0.069 4.394 4.460 0.005 0.000 0.277 207 C C 3.095 178.097 174.990 0.021 0.000 1.280 207 C CA 1.090 60.110 59.018 0.003 0.000 1.744 207 C CB -2.019 25.822 27.740 0.168 0.000 1.989 207 C HN 0.749 nan 8.230 nan 0.000 0.491 208 G N 0.508 109.354 108.800 0.076 0.000 2.418 208 G HA2 -0.165 3.798 3.960 0.005 0.000 0.217 208 G HA3 -0.165 3.798 3.960 0.005 0.000 0.217 208 G C 1.466 176.420 174.900 0.091 0.000 1.158 208 G CA 0.815 45.978 45.100 0.104 0.000 0.771 208 G HN 0.537 nan 8.290 nan 0.000 0.545 209 I N 0.237 120.830 120.570 0.039 0.000 2.163 209 I HA -0.129 4.044 4.170 0.005 0.000 0.240 209 I C 2.799 178.904 176.117 -0.021 0.000 1.081 209 I CA 0.464 61.761 61.300 -0.006 0.000 1.353 209 I CB -0.312 37.656 38.000 -0.054 0.000 1.054 209 I HN 0.014 nan 8.210 nan 0.000 0.407 210 V N 1.405 121.218 119.914 -0.169 0.000 2.324 210 V HA -0.303 3.820 4.120 0.005 0.000 0.250 210 V C 2.133 178.273 176.094 0.076 0.000 1.060 210 V CA 2.021 64.241 62.300 -0.133 0.000 1.042 210 V CB -0.930 30.692 31.823 -0.334 0.000 0.650 210 V HN 0.463 nan 8.190 nan 0.000 0.450 211 N N 0.012 118.781 118.700 0.115 0.000 2.188 211 N HA -0.104 4.638 4.740 0.005 0.000 0.184 211 N C 1.972 177.647 175.510 0.275 0.000 1.018 211 N CA 1.151 54.371 53.050 0.284 0.000 0.858 211 N CB -0.352 38.337 38.487 0.338 0.000 0.989 211 N HN 0.479 nan 8.380 nan 0.000 0.426 212 R N -0.157 120.456 120.500 0.188 0.000 2.081 212 R HA -0.115 4.228 4.340 0.005 0.000 0.235 212 R C 2.119 178.515 176.300 0.160 0.000 1.131 212 R CA 0.873 57.066 56.100 0.154 0.000 0.960 212 R CB -0.345 30.023 30.300 0.113 0.000 0.856 212 R HN 0.421 nan 8.270 nan 0.000 0.436 213 W N 2.466 123.774 121.300 0.013 0.000 2.318 213 W HA -0.268 4.395 4.660 0.005 0.000 0.313 213 W C 1.810 178.364 176.519 0.058 0.000 1.221 213 W CA 1.584 58.938 57.345 0.015 0.000 1.266 213 W CB -0.214 29.237 29.460 -0.015 0.000 1.150 213 W HN 0.051 nan 8.180 nan 0.000 0.496 214 K N 0.631 121.164 120.400 0.221 0.000 2.026 214 K HA -0.178 4.145 4.320 0.005 0.000 0.208 214 K C 0.901 177.540 176.600 0.065 0.000 1.048 214 K CA 1.234 57.598 56.287 0.128 0.000 0.929 214 K CB -0.343 32.203 32.500 0.076 0.000 0.713 214 K HN 0.111 nan 8.250 nan 0.000 0.439 218 G N -0.593 107.931 108.800 -0.460 0.000 2.712 218 G HA2 0.285 4.248 3.960 0.005 0.000 0.212 218 G HA3 0.285 4.248 3.960 0.005 0.000 0.212 218 G C 0.480 175.476 174.900 0.159 0.000 1.142 218 G CA 0.391 45.119 45.100 -0.619 0.000 0.789 218 G HN 0.271 nan 8.290 nan 0.000 0.535 219 W N 0.000 121.279 121.300 -0.035 0.000 2.388 219 W HA 0.000 4.663 4.660 0.005 0.000 0.303 219 W CA 0.000 57.365 57.345 0.033 0.000 1.226 219 W CB 0.000 29.504 29.460 0.073 0.000 1.126 219 W HN 0.000 nan 8.180 nan 0.000 0.535