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 3b3a_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENEVEKDGL DATA SEQUENCE ILTSRGPGTS FKFALAIVEA LNGKEVAAQV KAPLVLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 S N 2.108 117.805 115.700 -0.006 0.000 2.568 3 S HA 0.271 4.741 4.470 0.001 0.000 0.282 3 S C 0.422 175.021 174.600 -0.001 0.000 1.338 3 S CA -0.323 57.876 58.200 -0.002 0.000 1.045 3 S CB 0.293 63.494 63.200 0.002 0.000 0.873 3 S HN 0.539 nan 8.310 nan 0.000 0.516 4 K N 2.331 122.733 120.400 0.004 0.000 2.276 4 K HA 0.274 4.594 4.320 0.001 0.000 0.259 4 K C 0.095 176.711 176.600 0.028 0.000 1.001 4 K CA 0.137 56.431 56.287 0.011 0.000 0.927 4 K CB 0.360 32.866 32.500 0.009 0.000 0.969 4 K HN 0.554 nan 8.250 nan 0.000 0.490 5 R N 0.030 120.562 120.500 0.054 0.000 2.621 5 R HA 0.584 4.924 4.340 0.001 0.000 0.292 5 R C -0.937 175.487 176.300 0.206 0.000 0.969 5 R CA -0.766 55.408 56.100 0.124 0.000 0.887 5 R CB 2.109 32.462 30.300 0.089 0.000 1.180 5 R HN 0.656 nan 8.270 nan 0.000 0.450 6 A N 2.750 125.681 122.820 0.185 0.000 2.355 6 A HA 0.581 4.901 4.320 0.001 0.000 0.317 6 A C -1.491 176.050 177.584 -0.072 0.000 1.094 6 A CA -0.654 51.429 52.037 0.076 0.000 0.764 6 A CB 1.341 20.344 19.000 0.005 0.000 1.230 6 A HN 0.537 nan 8.150 nan 0.000 0.448 7 L N 3.313 124.339 121.223 -0.329 0.000 2.280 7 L HA 0.648 4.988 4.340 0.001 0.000 0.287 7 L C -1.035 175.683 176.870 -0.254 0.000 1.023 7 L CA -0.197 54.310 54.840 -0.556 0.000 0.819 7 L CB 1.529 42.949 42.059 -1.064 0.000 1.212 7 L HN 0.390 nan 8.230 nan 0.000 0.420 8 V N 6.996 126.809 119.914 -0.168 0.000 2.347 8 V HA 0.407 4.528 4.120 0.001 0.000 0.280 8 V C 0.243 176.288 176.094 -0.081 0.000 1.021 8 V CA -0.448 61.800 62.300 -0.086 0.000 0.847 8 V CB 1.294 33.089 31.823 -0.047 0.000 0.990 8 V HN 0.582 nan 8.190 nan 0.000 0.444 9 I N 6.124 126.658 120.570 -0.061 0.000 2.312 9 I HA 0.306 4.476 4.170 0.001 0.000 0.291 9 I C -0.471 175.630 176.117 -0.026 0.000 1.031 9 I CA -0.406 60.865 61.300 -0.049 0.000 1.293 9 I CB 1.258 39.233 38.000 -0.042 0.000 1.403 9 I HN 0.385 nan 8.210 nan 0.000 0.484 10 L N 7.852 129.060 121.223 -0.025 0.000 2.294 10 L HA 0.741 5.082 4.340 0.001 0.000 0.283 10 L C -0.148 176.714 176.870 -0.012 0.000 1.015 10 L CA -0.104 54.726 54.840 -0.017 0.000 0.831 10 L CB 0.949 42.998 42.059 -0.018 0.000 1.217 10 L HN 0.661 nan 8.230 nan 0.000 0.420 11 A N 4.547 127.362 122.820 -0.009 0.000 2.337 11 A HA 0.535 4.856 4.320 0.001 0.000 0.331 11 A C -0.439 177.140 177.584 -0.008 0.000 1.137 11 A CA -0.860 51.173 52.037 -0.006 0.000 0.807 11 A CB 0.715 19.714 19.000 -0.001 0.000 1.250 11 A HN 0.704 nan 8.150 nan 0.000 0.468 12 K N 0.305 120.701 120.400 -0.007 0.000 2.550 12 K HA 0.227 4.548 4.320 0.001 0.000 0.280 12 K C 1.168 177.761 176.600 -0.011 0.000 0.987 12 K CA 1.625 57.907 56.287 -0.008 0.000 1.048 12 K CB -0.153 32.344 32.500 -0.006 0.000 0.879 12 K HN 1.854 nan 8.250 nan 0.000 0.491 13 G N 1.763 110.555 108.800 -0.014 0.000 2.159 13 G HA2 -0.309 3.651 3.960 0.001 0.000 0.256 13 G HA3 -0.309 3.651 3.960 0.001 0.000 0.256 13 G C 0.186 175.072 174.900 -0.024 0.000 0.977 13 G CA 0.174 45.262 45.100 -0.019 0.000 0.652 13 G HN 0.966 nan 8.290 nan 0.000 0.531 14 A N -0.107 122.700 122.820 -0.022 0.000 2.466 14 A HA 0.495 4.815 4.320 0.001 0.000 0.238 14 A C 0.725 178.290 177.584 -0.031 0.000 1.074 14 A CA 0.273 52.294 52.037 -0.026 0.000 0.774 14 A CB 0.344 19.332 19.000 -0.020 0.000 1.015 14 A HN 0.322 nan 8.150 nan 0.000 0.498 15 E N 1.273 121.450 120.200 -0.039 0.000 2.217 15 E HA 0.015 4.366 4.350 0.001 0.000 0.279 15 E C 1.100 177.679 176.600 -0.034 0.000 1.068 15 E CA -0.108 56.268 56.400 -0.041 0.000 0.882 15 E CB 0.590 30.259 29.700 -0.053 0.000 1.039 15 E HN 0.726 nan 8.360 nan 0.000 0.418 16 E N 4.939 125.122 120.200 -0.028 0.000 2.153 16 E HA -0.207 4.144 4.350 0.001 0.000 0.194 16 E C 1.448 178.031 176.600 -0.029 0.000 0.988 16 E CA 0.961 57.347 56.400 -0.024 0.000 0.811 16 E CB -0.211 29.479 29.700 -0.017 0.000 0.746 16 E HN 0.550 nan 8.360 nan 0.000 0.466 17 M N 0.759 120.339 119.600 -0.034 0.000 2.175 17 M HA -0.094 4.387 4.480 0.001 0.000 0.264 17 M C 1.871 178.129 176.300 -0.071 0.000 1.063 17 M CA 1.579 56.850 55.300 -0.048 0.000 1.119 17 M CB -0.238 32.340 32.600 -0.038 0.000 1.377 17 M HN 0.047 nan 8.290 nan 0.000 0.415 18 E N -0.621 119.544 120.200 -0.060 0.000 2.427 18 E HA -0.063 4.287 4.350 0.001 0.000 0.196 18 E C 1.609 178.197 176.600 -0.021 0.000 1.028 18 E CA 0.882 57.247 56.400 -0.059 0.000 0.864 18 E CB 0.072 29.721 29.700 -0.084 0.000 0.813 18 E HN 0.467 nan 8.360 nan 0.000 0.514 19 T N -0.137 114.403 114.554 -0.024 0.000 2.925 19 T HA -0.027 4.323 4.350 0.001 0.000 0.245 19 T C 2.069 176.758 174.700 -0.018 0.000 1.025 19 T CA 0.395 62.488 62.100 -0.011 0.000 1.149 19 T CB -0.003 68.855 68.868 -0.015 0.000 0.866 19 T HN -0.041 nan 8.240 nan 0.000 0.437 20 V N 1.616 121.511 119.914 -0.033 0.000 2.453 20 V HA -0.058 4.062 4.120 0.001 0.000 0.247 20 V C 2.371 178.428 176.094 -0.063 0.000 1.048 20 V CA 1.267 63.546 62.300 -0.036 0.000 1.049 20 V CB -0.633 31.174 31.823 -0.028 0.000 0.672 20 V HN 0.426 nan 8.190 nan 0.000 0.457 21 I N 0.164 120.663 120.570 -0.119 0.000 2.142 21 I HA -0.163 4.008 4.170 0.001 0.000 0.240 21 I C -0.138 175.896 176.117 -0.137 0.000 1.078 21 I CA 1.827 62.989 61.300 -0.230 0.000 1.343 21 I CB -1.438 36.261 38.000 -0.501 0.000 1.046 21 I HN 0.351 nan 8.210 nan 0.000 0.405 22 P HA -0.109 nan 4.420 nan 0.000 0.217 22 P C 1.970 179.249 177.300 -0.035 0.000 1.150 22 P CA 1.111 64.192 63.100 -0.031 0.000 0.832 22 P CB 0.037 31.769 31.700 0.054 0.000 0.787 23 V N 0.643 120.543 119.914 -0.024 0.000 2.287 23 V HA -0.262 3.858 4.120 0.001 0.000 0.248 23 V C 2.308 178.395 176.094 -0.013 0.000 1.053 23 V CA 2.361 64.650 62.300 -0.018 0.000 1.027 23 V CB -1.154 30.661 31.823 -0.014 0.000 0.646 23 V HN 0.198 nan 8.190 nan 0.000 0.447 24 D N 0.072 120.465 120.400 -0.012 0.000 2.084 24 D HA -0.129 4.512 4.640 0.001 0.000 0.196 24 D C 2.118 178.427 176.300 0.016 0.000 0.985 24 D CA 1.602 55.605 54.000 0.006 0.000 0.826 24 D CB -0.065 40.742 40.800 0.012 0.000 0.978 24 D HN 0.258 nan 8.370 nan 0.000 0.456 25 V N 1.026 120.947 119.914 0.012 0.000 2.407 25 V HA -0.237 3.883 4.120 0.001 0.000 0.248 25 V C 2.777 178.875 176.094 0.007 0.000 1.055 25 V CA 1.503 63.822 62.300 0.031 0.000 1.049 25 V CB -0.454 31.394 31.823 0.041 0.000 0.662 25 V HN 0.269 nan 8.190 nan 0.000 0.455 26 M N -0.901 118.690 119.600 -0.016 0.000 2.159 26 M HA -0.172 4.309 4.480 0.001 0.000 0.263 26 M C 2.452 178.750 176.300 -0.004 0.000 1.063 26 M CA 1.780 57.068 55.300 -0.020 0.000 1.110 26 M CB -0.436 32.144 32.600 -0.034 0.000 1.374 26 M HN 0.208 nan 8.290 nan 0.000 0.411 27 R N -0.236 120.265 120.500 0.002 0.000 2.092 27 R HA -0.081 4.260 4.340 0.001 0.000 0.231 27 R C 2.185 178.492 176.300 0.012 0.000 1.119 27 R CA 1.149 57.254 56.100 0.008 0.000 0.970 27 R CB -0.239 30.067 30.300 0.010 0.000 0.864 27 R HN 0.368 nan 8.270 nan 0.000 0.440 28 R N 0.154 120.664 120.500 0.017 0.000 2.159 28 R HA -0.072 4.269 4.340 0.001 0.000 0.237 28 R C 1.888 178.197 176.300 0.015 0.000 1.131 28 R CA 1.316 57.429 56.100 0.020 0.000 0.982 28 R CB -0.152 30.167 30.300 0.032 0.000 0.868 28 R HN 0.167 nan 8.270 nan 0.000 0.453 29 A N -0.044 122.782 122.820 0.010 0.000 2.238 29 A HA 0.226 4.546 4.320 0.001 0.000 0.208 29 A C 1.339 178.925 177.584 0.004 0.000 1.177 29 A CA 0.658 52.698 52.037 0.005 0.000 0.804 29 A CB -0.093 18.906 19.000 -0.002 0.000 0.823 29 A HN 0.430 nan 8.150 nan 0.000 0.482 30 G N -0.742 108.061 108.800 0.006 0.000 2.143 30 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 30 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 30 G C 0.083 174.987 174.900 0.007 0.000 0.991 30 G CA 0.303 45.406 45.100 0.006 0.000 0.689 30 G HN 0.480 nan 8.290 nan 0.000 0.522 31 I N 0.380 120.954 120.570 0.006 0.000 2.474 31 I HA 0.240 4.410 4.170 0.001 0.000 0.287 31 I C 0.933 177.061 176.117 0.019 0.000 1.048 31 I CA -0.357 60.949 61.300 0.011 0.000 1.383 31 I CB 1.249 39.252 38.000 0.004 0.000 1.412 31 I HN 0.017 nan 8.210 nan 0.000 0.531 32 K N 6.076 126.494 120.400 0.030 0.000 2.273 32 K HA 0.362 4.683 4.320 0.001 0.000 0.287 32 K C -1.190 175.446 176.600 0.061 0.000 1.089 32 K CA -0.338 55.973 56.287 0.040 0.000 0.909 32 K CB 0.554 33.078 32.500 0.041 0.000 1.123 32 K HN 0.400 nan 8.250 nan 0.000 0.473 33 V N 3.883 123.822 119.914 0.041 0.000 2.427 33 V HA 0.219 4.339 4.120 0.001 0.000 0.286 33 V C -0.093 176.019 176.094 0.030 0.000 1.034 33 V CA -0.660 61.658 62.300 0.030 0.000 0.893 33 V CB 1.732 33.558 31.823 0.005 0.000 0.982 33 V HN 0.732 nan 8.190 nan 0.000 0.452 34 T N 4.388 118.953 114.554 0.019 0.000 2.756 34 T HA 0.386 4.737 4.350 0.001 0.000 0.290 34 T C -0.178 174.493 174.700 -0.048 0.000 0.985 34 T CA -0.307 61.795 62.100 0.003 0.000 0.955 34 T CB 1.256 70.149 68.868 0.041 0.000 0.930 34 T HN 0.349 nan 8.240 nan 0.000 0.451 35 V N 3.579 123.477 119.914 -0.028 0.000 2.389 35 V HA 0.554 4.674 4.120 0.001 0.000 0.264 35 V C 0.494 176.568 176.094 -0.033 0.000 1.049 35 V CA -0.651 61.628 62.300 -0.034 0.000 0.932 35 V CB 0.221 32.033 31.823 -0.019 0.000 1.011 35 V HN 1.025 nan 8.190 nan 0.000 0.475 36 A N 4.320 127.109 122.820 -0.051 0.000 2.287 36 A HA 0.755 5.075 4.320 0.001 0.000 0.317 36 A C 0.542 178.107 177.584 -0.032 0.000 1.220 36 A CA -0.230 51.781 52.037 -0.043 0.000 0.835 36 A CB 1.010 19.969 19.000 -0.068 0.000 1.180 36 A HN 0.922 nan 8.150 nan 0.000 0.500 37 G N 1.360 110.148 108.800 -0.019 0.000 2.358 37 G HA2 0.403 4.363 3.960 0.001 0.000 0.273 37 G HA3 0.403 4.363 3.960 0.001 0.000 0.273 37 G C 0.722 175.614 174.900 -0.013 0.000 1.215 37 G CA -0.300 44.792 45.100 -0.014 0.000 0.910 37 G HN 0.874 nan 8.290 nan 0.000 0.467 38 L N 3.548 124.764 121.223 -0.012 0.000 2.013 38 L HA -0.106 4.235 4.340 0.001 0.000 0.212 38 L C 2.719 179.587 176.870 -0.004 0.000 1.073 38 L CA 2.837 57.672 54.840 -0.008 0.000 0.753 38 L CB -0.248 41.809 42.059 -0.003 0.000 0.890 38 L HN 0.535 nan 8.230 nan 0.000 0.432 39 A N -1.814 121.005 122.820 -0.003 0.000 2.169 39 A HA 0.520 4.841 4.320 0.001 0.000 0.212 39 A C 1.189 178.772 177.584 -0.001 0.000 1.153 39 A CA 0.787 52.824 52.037 -0.001 0.000 0.756 39 A CB -0.623 18.377 19.000 -0.001 0.000 0.813 39 A HN 0.712 nan 8.150 nan 0.000 0.471 40 G N -1.069 107.730 108.800 -0.002 0.000 2.278 40 G HA2 0.025 3.985 3.960 0.001 0.000 0.265 40 G HA3 0.025 3.985 3.960 0.001 0.000 0.265 40 G C 0.057 174.957 174.900 -0.001 0.000 1.329 40 G CA -0.097 45.002 45.100 -0.001 0.000 1.017 40 G HN 0.041 nan 8.290 nan 0.000 0.472 41 K N 0.276 120.676 120.400 0.000 0.000 2.400 41 K HA 0.172 4.492 4.320 0.001 0.000 0.194 41 K C -0.017 176.583 176.600 -0.000 0.000 1.033 41 K CA 0.287 56.575 56.287 0.001 0.000 1.021 41 K CB 0.091 32.593 32.500 0.002 0.000 0.808 41 K HN 0.371 nan 8.250 nan 0.000 0.505 42 D N 1.777 122.177 120.400 -0.001 0.000 2.357 42 D HA 0.115 4.755 4.640 0.001 0.000 0.242 42 D C -2.351 173.948 176.300 -0.002 0.000 1.153 42 D CA -1.788 52.211 54.000 -0.001 0.000 0.918 42 D CB 0.362 41.162 40.800 -0.001 0.000 1.181 42 D HN -0.150 nan 8.370 nan 0.000 0.435 43 P HA 0.025 nan 4.420 nan 0.000 0.268 43 P C -0.688 176.610 177.300 -0.003 0.000 1.208 43 P CA -0.095 63.003 63.100 -0.002 0.000 0.777 43 P CB 0.562 32.261 31.700 -0.002 0.000 0.875 44 V N 3.133 123.044 119.914 -0.005 0.000 2.417 44 V HA 0.247 4.368 4.120 0.001 0.000 0.291 44 V C 0.215 176.305 176.094 -0.006 0.000 1.024 44 V CA -0.494 61.803 62.300 -0.006 0.000 0.861 44 V CB 1.304 33.122 31.823 -0.007 0.000 0.985 44 V HN 0.477 nan 8.190 nan 0.000 0.436 45 Q N 3.385 123.181 119.800 -0.007 0.000 2.361 45 Q HA 0.279 4.620 4.340 0.001 0.000 0.250 45 Q C -0.427 175.568 176.000 -0.010 0.000 1.023 45 Q CA -0.388 55.410 55.803 -0.007 0.000 0.915 45 Q CB 0.722 29.456 28.738 -0.006 0.000 1.238 45 Q HN 0.892 nan 8.270 nan 0.000 0.451 46 C N 1.508 120.802 119.300 -0.011 0.000 2.480 46 C HA 0.103 4.564 4.460 0.001 0.000 0.344 46 C C 2.282 177.263 174.990 -0.016 0.000 1.380 46 C CA 0.061 59.070 59.018 -0.014 0.000 2.386 46 C CB 0.838 28.569 27.740 -0.015 0.000 2.210 46 C HN 1.068 nan 8.230 nan 0.000 0.640 47 S N 0.709 116.397 115.700 -0.021 0.000 2.383 47 S HA -0.171 4.300 4.470 0.001 0.000 0.229 47 S C 1.222 175.809 174.600 -0.020 0.000 1.030 47 S CA 1.426 59.612 58.200 -0.024 0.000 1.002 47 S CB -0.275 62.906 63.200 -0.033 0.000 0.829 47 S HN 0.740 nan 8.310 nan 0.000 0.467 48 R N 0.819 121.309 120.500 -0.017 0.000 2.609 48 R HA 0.326 4.666 4.340 0.001 0.000 0.326 48 R C -0.408 175.887 176.300 -0.009 0.000 1.090 48 R CA 0.303 56.395 56.100 -0.013 0.000 1.072 48 R CB -0.333 29.960 30.300 -0.011 0.000 1.330 48 R HN 0.236 nan 8.270 nan 0.000 0.572 49 D N -1.831 118.563 120.400 -0.009 0.000 3.028 49 D HA -0.154 4.486 4.640 0.001 0.000 0.207 49 D C -0.562 175.735 176.300 -0.005 0.000 1.100 49 D CA 0.817 54.813 54.000 -0.007 0.000 0.995 49 D CB -1.201 39.596 40.800 -0.006 0.000 1.108 49 D HN 0.049 nan 8.370 nan 0.000 0.421 50 V N 0.974 120.884 119.914 -0.006 0.000 2.585 50 V HA 0.146 4.266 4.120 0.001 0.000 0.296 50 V C 0.967 177.057 176.094 -0.005 0.000 1.035 50 V CA -0.070 62.228 62.300 -0.004 0.000 1.084 50 V CB 1.610 33.430 31.823 -0.005 0.000 0.953 50 V HN -0.033 nan 8.190 nan 0.000 0.483 51 V N 7.234 127.146 119.914 -0.004 0.000 2.347 51 V HA 0.468 4.589 4.120 0.001 0.000 0.280 51 V C -0.036 176.057 176.094 -0.003 0.000 1.021 51 V CA -0.306 61.992 62.300 -0.004 0.000 0.847 51 V CB 1.375 33.197 31.823 -0.003 0.000 0.990 51 V HN 0.629 nan 8.190 nan 0.000 0.444 52 I N 3.838 124.406 120.570 -0.004 0.000 2.404 52 I HA 0.395 4.566 4.170 0.001 0.000 0.293 52 I C -0.306 175.809 176.117 -0.004 0.000 0.992 52 I CA -0.342 60.956 61.300 -0.004 0.000 1.149 52 I CB 1.829 39.825 38.000 -0.006 0.000 1.315 52 I HN 0.506 nan 8.210 nan 0.000 0.446 53 C N 7.548 126.847 119.300 -0.002 0.000 2.281 53 C HA 0.348 4.808 4.460 0.001 0.000 0.336 53 C C -1.685 173.304 174.990 -0.002 0.000 1.217 53 C CA -1.210 57.807 59.018 -0.002 0.000 1.730 53 C CB -0.526 27.215 27.740 0.000 0.000 2.338 53 C HN 0.488 nan 8.230 nan 0.000 0.521 54 P HA 0.149 nan 4.420 nan 0.000 0.272 54 P C 0.266 177.565 177.300 -0.001 0.000 1.230 54 P CA 0.129 63.226 63.100 -0.005 0.000 0.788 54 P CB 0.913 32.609 31.700 -0.007 0.000 0.949 55 D N -0.179 120.220 120.400 -0.001 0.000 2.219 55 D HA 0.087 4.728 4.640 0.001 0.000 0.205 55 D C 0.765 177.070 176.300 0.009 0.000 0.970 55 D CA 1.306 55.309 54.000 0.006 0.000 0.851 55 D CB 0.186 40.992 40.800 0.009 0.000 0.943 55 D HN 0.523 nan 8.370 nan 0.000 0.488 56 A N -0.174 122.650 122.820 0.006 0.000 2.601 56 A HA 0.490 4.810 4.320 0.001 0.000 0.291 56 A C -0.461 177.125 177.584 0.003 0.000 1.075 56 A CA -0.564 51.479 52.037 0.009 0.000 0.671 56 A CB 1.016 20.028 19.000 0.021 0.000 1.277 56 A HN 0.016 nan 8.150 nan 0.000 0.417 57 S N 0.037 115.740 115.700 0.005 0.000 2.585 57 S HA 0.353 4.823 4.470 0.001 0.000 0.273 57 S C 1.005 175.606 174.600 0.000 0.000 1.339 57 S CA 0.041 58.241 58.200 0.001 0.000 1.028 57 S CB 0.746 63.948 63.200 0.003 0.000 0.906 57 S HN 1.590 nan 8.310 nan 0.000 0.528 58 L N 1.335 122.554 121.223 -0.007 0.000 2.083 58 L HA -0.039 4.301 4.340 0.001 0.000 0.209 58 L C 2.567 179.439 176.870 0.003 0.000 1.083 58 L CA 2.169 57.002 54.840 -0.012 0.000 0.752 58 L CB -1.116 40.931 42.059 -0.020 0.000 0.899 58 L HN 1.032 nan 8.230 nan 0.000 0.433 59 E N -0.750 119.452 120.200 0.004 0.000 2.070 59 E HA -0.283 4.068 4.350 0.001 0.000 0.197 59 E C 1.598 178.208 176.600 0.017 0.000 1.004 59 E CA 1.880 58.285 56.400 0.008 0.000 0.805 59 E CB -0.012 29.692 29.700 0.005 0.000 0.744 59 E HN 0.568 nan 8.360 nan 0.000 0.451 60 D N -0.371 120.041 120.400 0.019 0.000 2.120 60 D HA -0.055 4.586 4.640 0.001 0.000 0.202 60 D C 1.805 178.135 176.300 0.049 0.000 0.972 60 D CA 1.306 55.322 54.000 0.028 0.000 0.837 60 D CB -0.378 40.435 40.800 0.023 0.000 0.989 60 D HN 0.290 nan 8.370 nan 0.000 0.469 61 A N 1.591 124.445 122.820 0.057 0.000 1.972 61 A HA -0.195 4.126 4.320 0.001 0.000 0.219 61 A C 1.987 179.679 177.584 0.180 0.000 1.169 61 A CA 1.787 53.891 52.037 0.112 0.000 0.635 61 A CB -0.553 18.481 19.000 0.058 0.000 0.810 61 A HN 0.366 nan 8.150 nan 0.000 0.446 62 K N -0.078 120.387 120.400 0.109 0.000 2.283 62 K HA -0.057 4.264 4.320 0.001 0.000 0.202 62 K C 1.345 178.008 176.600 0.106 0.000 1.048 62 K CA 1.494 57.855 56.287 0.124 0.000 0.948 62 K CB -0.162 32.370 32.500 0.053 0.000 0.742 62 K HN 0.351 nan 8.250 nan 0.000 0.458 63 K N 0.544 120.987 120.400 0.072 0.000 2.459 63 K HA 0.036 4.357 4.320 0.001 0.000 0.193 63 K C 0.611 177.224 176.600 0.021 0.000 1.030 63 K CA 0.414 56.724 56.287 0.037 0.000 1.026 63 K CB 0.402 32.916 32.500 0.024 0.000 0.809 63 K HN 0.169 nan 8.250 nan 0.000 0.504 64 E N 0.541 120.767 120.200 0.043 0.000 2.499 64 E HA 0.084 4.435 4.350 0.001 0.000 0.199 64 E C 0.681 177.151 176.600 -0.215 0.000 1.016 64 E CA -0.077 56.304 56.400 -0.031 0.000 0.933 64 E CB 0.625 30.338 29.700 0.022 0.000 1.050 64 E HN 0.253 nan 8.360 nan 0.000 0.462 65 G N 2.883 111.584 108.800 -0.166 0.000 2.611 65 G HA2 0.267 4.228 3.960 0.001 0.000 0.273 65 G HA3 0.267 4.228 3.960 0.001 0.000 0.273 65 G C -1.827 172.913 174.900 -0.267 0.000 1.305 65 G CA -0.601 44.287 45.100 -0.352 0.000 1.010 65 G HN 0.025 nan 8.290 nan 0.000 0.509 66 P HA 0.379 nan 4.420 nan 0.000 0.278 66 P C -1.566 175.519 177.300 -0.358 0.000 1.266 66 P CA -0.398 62.595 63.100 -0.179 0.000 0.807 66 P CB 0.889 32.550 31.700 -0.064 0.000 1.094 67 Y N -1.055 119.239 120.300 -0.009 0.000 2.468 67 Y HA 0.195 4.745 4.550 0.001 0.000 0.342 67 Y C 1.635 177.529 175.900 -0.010 0.000 1.021 67 Y CA -0.313 57.781 58.100 -0.009 0.000 1.079 67 Y CB 1.384 39.839 38.460 -0.009 0.000 1.226 67 Y HN 0.301 nan 8.280 nan 0.000 0.460 68 D N 0.692 121.174 120.400 0.137 0.000 2.269 68 D HA -0.026 4.615 4.640 0.001 0.000 0.208 68 D C -0.319 176.019 176.300 0.064 0.000 0.963 68 D CA 1.192 55.234 54.000 0.071 0.000 0.864 68 D CB 0.810 41.634 40.800 0.040 0.000 0.936 68 D HN 0.176 nan 8.370 nan 0.000 0.505 69 V N 0.647 120.611 119.914 0.084 0.000 2.932 69 V HA 0.282 4.402 4.120 0.001 0.000 0.307 69 V C -1.450 174.657 176.094 0.022 0.000 1.147 69 V CA -0.703 61.618 62.300 0.036 0.000 0.951 69 V CB 2.634 34.451 31.823 -0.011 0.000 1.031 69 V HN -0.267 nan 8.190 nan 0.000 0.426 70 V N 6.527 126.444 119.914 0.005 0.000 2.384 70 V HA 0.569 4.689 4.120 0.001 0.000 0.287 70 V C -0.344 175.746 176.094 -0.005 0.000 1.020 70 V CA -0.501 61.779 62.300 -0.034 0.000 0.850 70 V CB 1.740 33.552 31.823 -0.019 0.000 0.987 70 V HN 0.665 nan 8.190 nan 0.000 0.436 71 V N 6.612 126.517 119.914 -0.015 0.000 2.417 71 V HA 0.488 4.609 4.120 0.001 0.000 0.291 71 V C -0.258 175.871 176.094 0.057 0.000 1.024 71 V CA -0.525 61.806 62.300 0.051 0.000 0.861 71 V CB 1.714 33.561 31.823 0.039 0.000 0.985 71 V HN 0.646 nan 8.190 nan 0.000 0.436 72 L N 7.192 128.474 121.223 0.098 0.000 2.295 72 L HA 0.465 4.806 4.340 0.001 0.000 0.281 72 L C -2.465 174.428 176.870 0.039 0.000 1.018 72 L CA -1.675 53.198 54.840 0.055 0.000 0.841 72 L CB 1.641 43.728 42.059 0.048 0.000 1.218 72 L HN 0.408 nan 8.230 nan 0.000 0.424 73 P HA 0.122 nan 4.420 nan 0.000 0.273 73 P C 0.226 177.495 177.300 -0.053 0.000 1.250 73 P CA -0.156 62.931 63.100 -0.022 0.000 0.793 73 P CB 0.838 32.531 31.700 -0.013 0.000 1.011 74 G N -0.898 107.852 108.800 -0.084 0.000 2.882 74 G HA2 0.552 4.513 3.960 0.001 0.000 0.164 74 G HA3 0.552 4.513 3.960 0.001 0.000 0.164 74 G C -0.100 174.762 174.900 -0.063 0.000 1.429 74 G CA -0.454 44.599 45.100 -0.078 0.000 1.059 74 G HN 0.833 nan 8.290 nan 0.000 0.581 75 G N -0.938 107.817 108.800 -0.074 0.000 3.172 75 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 75 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 75 G C 0.410 175.271 174.900 -0.065 0.000 1.009 75 G CA 0.562 45.620 45.100 -0.070 0.000 0.787 75 G HN 0.875 nan 8.290 nan 0.000 0.559 76 N N 0.923 119.578 118.700 -0.075 0.000 2.069 76 N HA -0.096 4.644 4.740 0.001 0.000 0.191 76 N C 2.426 177.911 175.510 -0.041 0.000 1.031 76 N CA 2.312 55.325 53.050 -0.062 0.000 0.852 76 N CB -0.184 38.261 38.487 -0.069 0.000 1.018 76 N HN 0.634 nan 8.380 nan 0.000 0.423 77 L N -0.873 120.328 121.223 -0.037 0.000 2.109 77 L HA 0.091 4.431 4.340 0.001 0.000 0.207 77 L C 2.459 179.317 176.870 -0.020 0.000 1.086 77 L CA 1.006 55.831 54.840 -0.025 0.000 0.760 77 L CB -0.945 41.100 42.059 -0.023 0.000 0.910 77 L HN 0.276 nan 8.230 nan 0.000 0.437 78 G N 0.139 108.925 108.800 -0.023 0.000 2.446 78 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 78 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 78 G C 1.776 176.670 174.900 -0.011 0.000 1.168 78 G CA 0.886 45.976 45.100 -0.017 0.000 0.771 78 G HN 0.449 nan 8.290 nan 0.000 0.551 79 A N 0.157 122.966 122.820 -0.018 0.000 1.930 79 A HA -0.032 4.289 4.320 0.001 0.000 0.217 79 A C 2.328 179.907 177.584 -0.008 0.000 1.175 79 A CA 1.844 53.873 52.037 -0.013 0.000 0.627 79 A CB -0.368 18.618 19.000 -0.024 0.000 0.815 79 A HN 0.465 nan 8.150 nan 0.000 0.443 80 Q N -0.265 119.528 119.800 -0.013 0.000 2.084 80 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 80 Q C 1.786 177.787 176.000 0.003 0.000 0.978 80 Q CA 1.407 57.204 55.803 -0.010 0.000 0.844 80 Q CB -0.220 28.510 28.738 -0.012 0.000 0.898 80 Q HN 0.627 nan 8.270 nan 0.000 0.426 81 N N 0.648 119.352 118.700 0.007 0.000 2.120 81 N HA -0.124 4.617 4.740 0.001 0.000 0.188 81 N C 1.866 177.401 175.510 0.041 0.000 1.024 81 N CA 1.009 54.070 53.050 0.018 0.000 0.852 81 N CB -0.193 38.300 38.487 0.010 0.000 1.003 81 N HN 0.235 nan 8.380 nan 0.000 0.424 82 L N 0.538 121.788 121.223 0.045 0.000 2.083 82 L HA -0.090 4.250 4.340 0.001 0.000 0.209 82 L C 2.201 179.179 176.870 0.180 0.000 1.083 82 L CA 0.828 55.723 54.840 0.091 0.000 0.752 82 L CB -0.366 41.736 42.059 0.072 0.000 0.899 82 L HN 0.060 nan 8.230 nan 0.000 0.433 83 S N -0.516 115.221 115.700 0.063 0.000 2.423 83 S HA -0.142 4.328 4.470 0.001 0.000 0.231 83 S C 1.645 176.232 174.600 -0.021 0.000 1.014 83 S CA 1.041 59.190 58.200 -0.085 0.000 0.965 83 S CB -0.130 63.005 63.200 -0.109 0.000 0.785 83 S HN 0.468 nan 8.310 nan 0.000 0.495 84 E N 0.851 121.090 120.200 0.064 0.000 2.489 84 E HA 0.114 4.465 4.350 0.001 0.000 0.193 84 E C 0.294 176.966 176.600 0.120 0.000 1.057 84 E CA -0.150 56.294 56.400 0.074 0.000 0.866 84 E CB 0.320 30.043 29.700 0.038 0.000 0.916 84 E HN 0.172 nan 8.360 nan 0.000 0.500 85 S N 0.149 115.950 115.700 0.167 0.000 2.452 85 S HA 0.374 4.845 4.470 0.001 0.000 0.284 85 S C 0.974 175.603 174.600 0.047 0.000 1.171 85 S CA -0.216 58.039 58.200 0.091 0.000 1.064 85 S CB 1.312 64.545 63.200 0.056 0.000 0.967 85 S HN 0.219 nan 8.310 nan 0.000 0.484 86 A N 5.366 128.197 122.820 0.018 0.000 1.933 86 A HA 0.111 4.432 4.320 0.001 0.000 0.218 86 A C 2.329 179.863 177.584 -0.083 0.000 1.175 86 A CA 1.740 53.760 52.037 -0.028 0.000 0.628 86 A CB -1.207 17.789 19.000 -0.006 0.000 0.814 86 A HN 1.193 nan 8.150 nan 0.000 0.444 87 A N -0.504 122.281 122.820 -0.060 0.000 1.902 87 A HA -0.008 4.313 4.320 0.001 0.000 0.217 87 A C 2.212 179.732 177.584 -0.107 0.000 1.181 87 A CA 1.783 53.782 52.037 -0.063 0.000 0.623 87 A CB -0.912 18.067 19.000 -0.034 0.000 0.818 87 A HN 0.394 nan 8.150 nan 0.000 0.443 88 V N 0.295 120.128 119.914 -0.136 0.000 2.343 88 V HA -0.275 3.845 4.120 0.001 0.000 0.247 88 V C 2.512 178.369 176.094 -0.395 0.000 1.051 88 V CA 2.345 64.533 62.300 -0.187 0.000 1.036 88 V CB -0.687 31.085 31.823 -0.084 0.000 0.654 88 V HN 0.671 nan 8.190 nan 0.000 0.451 89 K N 0.184 120.171 120.400 -0.688 0.000 2.044 89 K HA -0.293 4.028 4.320 0.001 0.000 0.210 89 K C 2.282 178.721 176.600 -0.269 0.000 1.049 89 K CA 2.268 58.133 56.287 -0.702 0.000 0.927 89 K CB -0.202 32.018 32.500 -0.467 0.000 0.713 89 K HN 0.597 nan 8.250 nan 0.000 0.443 90 E N 0.471 120.566 120.200 -0.175 0.000 2.077 90 E HA -0.200 4.150 4.350 0.001 0.000 0.193 90 E C 2.057 178.616 176.600 -0.069 0.000 0.989 90 E CA 1.382 57.727 56.400 -0.092 0.000 0.800 90 E CB -0.090 29.573 29.700 -0.062 0.000 0.746 90 E HN 0.374 nan 8.360 nan 0.000 0.452 91 I N 0.862 121.388 120.570 -0.073 0.000 2.179 91 I HA -0.301 3.870 4.170 0.001 0.000 0.242 91 I C 2.435 178.535 176.117 -0.028 0.000 1.088 91 I CA 0.945 62.225 61.300 -0.035 0.000 1.357 91 I CB -0.193 37.785 38.000 -0.036 0.000 1.051 91 I HN 0.207 nan 8.210 nan 0.000 0.409 92 L N 0.261 121.451 121.223 -0.056 0.000 2.093 92 L HA -0.195 4.145 4.340 0.001 0.000 0.208 92 L C 2.560 179.421 176.870 -0.016 0.000 1.085 92 L CA 1.386 56.213 54.840 -0.021 0.000 0.755 92 L CB -0.578 41.477 42.059 -0.006 0.000 0.904 92 L HN 0.180 nan 8.230 nan 0.000 0.435 93 K N 0.001 120.377 120.400 -0.039 0.000 2.057 93 K HA -0.237 4.084 4.320 0.001 0.000 0.207 93 K C 2.044 178.633 176.600 -0.019 0.000 1.049 93 K CA 1.541 57.808 56.287 -0.033 0.000 0.931 93 K CB -0.105 32.367 32.500 -0.046 0.000 0.714 93 K HN 0.314 nan 8.250 nan 0.000 0.440 94 E N 1.055 121.246 120.200 -0.015 0.000 2.077 94 E HA -0.278 4.072 4.350 0.001 0.000 0.193 94 E C 2.180 178.786 176.600 0.010 0.000 0.989 94 E CA 1.278 57.677 56.400 -0.002 0.000 0.800 94 E CB 0.111 29.814 29.700 0.004 0.000 0.746 94 E HN 0.125 nan 8.360 nan 0.000 0.452 95 Q N 1.102 120.913 119.800 0.018 0.000 2.084 95 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 95 Q C 1.889 177.902 176.000 0.023 0.000 0.978 95 Q CA 2.158 57.979 55.803 0.030 0.000 0.844 95 Q CB -0.160 28.602 28.738 0.039 0.000 0.898 95 Q HN 0.391 nan 8.270 nan 0.000 0.426 96 E N -0.728 119.482 120.200 0.016 0.000 2.077 96 E HA -0.220 4.130 4.350 0.001 0.000 0.193 96 E C 1.503 178.108 176.600 0.008 0.000 0.989 96 E CA 1.226 57.635 56.400 0.015 0.000 0.800 96 E CB -0.087 29.618 29.700 0.008 0.000 0.746 96 E HN 0.400 nan 8.360 nan 0.000 0.452 97 N N 0.792 119.492 118.700 0.001 0.000 2.166 97 N HA -0.183 4.558 4.740 0.001 0.000 0.186 97 N C 1.676 177.188 175.510 0.002 0.000 1.019 97 N CA 1.485 54.534 53.050 -0.002 0.000 0.856 97 N CB -0.310 38.173 38.487 -0.007 0.000 0.993 97 N HN 0.366 nan 8.380 nan 0.000 0.426 98 R N 0.983 121.486 120.500 0.006 0.000 2.334 98 R HA 0.197 4.538 4.340 0.001 0.000 0.220 98 R C -0.268 176.038 176.300 0.010 0.000 0.917 98 R CA -0.014 56.090 56.100 0.007 0.000 1.073 98 R CB -0.081 30.223 30.300 0.007 0.000 1.056 98 R HN -0.101 nan 8.270 nan 0.000 0.506 99 K N 0.041 120.449 120.400 0.013 0.000 3.125 99 K HA -0.134 4.186 4.320 0.001 0.000 0.268 99 K C -0.085 176.526 176.600 0.019 0.000 1.078 99 K CA 0.573 56.870 56.287 0.016 0.000 0.775 99 K CB -1.694 30.813 32.500 0.013 0.000 1.253 99 K HN 0.621 nan 8.250 nan 0.000 0.486 100 G N 0.441 109.255 108.800 0.024 0.000 2.410 100 G HA2 0.555 4.515 3.960 0.001 0.000 0.330 100 G HA3 0.555 4.515 3.960 0.001 0.000 0.330 100 G C -0.504 174.415 174.900 0.031 0.000 1.142 100 G CA -0.920 44.197 45.100 0.028 0.000 0.902 100 G HN 0.124 nan 8.290 nan 0.000 0.491 101 L N 0.801 122.040 121.223 0.028 0.000 2.453 101 L HA 0.418 4.758 4.340 0.001 0.000 0.272 101 L C -0.154 176.735 176.870 0.031 0.000 1.182 101 L CA 0.274 55.129 54.840 0.024 0.000 0.858 101 L CB 0.283 42.347 42.059 0.007 0.000 1.120 101 L HN 0.325 nan 8.230 nan 0.000 0.474 102 I N 5.034 125.629 120.570 0.041 0.000 2.466 102 I HA 0.600 4.770 4.170 0.001 0.000 0.289 102 I C -0.443 175.718 176.117 0.073 0.000 1.026 102 I CA -0.558 60.774 61.300 0.053 0.000 1.078 102 I CB 1.737 39.775 38.000 0.063 0.000 1.249 102 I HN 0.746 nan 8.210 nan 0.000 0.429 103 A N 5.213 128.089 122.820 0.094 0.000 2.343 103 A HA 0.958 5.279 4.320 0.001 0.000 0.316 103 A C -0.852 176.931 177.584 0.332 0.000 1.104 103 A CA -0.467 51.689 52.037 0.198 0.000 0.768 103 A CB 1.511 20.526 19.000 0.026 0.000 1.213 103 A HN 0.811 nan 8.150 nan 0.000 0.456 104 A N 2.082 125.099 122.820 0.330 0.000 2.486 104 A HA 0.792 5.112 4.320 0.001 0.000 0.300 104 A C -1.123 176.329 177.584 -0.218 0.000 1.048 104 A CA -0.325 51.766 52.037 0.089 0.000 0.696 104 A CB 1.043 20.064 19.000 0.034 0.000 1.278 104 A HN 1.476 nan 8.150 nan 0.000 0.405 105 I N 1.591 121.915 120.570 -0.409 0.000 2.647 105 I HA 0.565 4.735 4.170 0.001 0.000 0.295 105 I C 0.608 176.560 176.117 -0.274 0.000 1.078 105 I CA 0.198 61.143 61.300 -0.592 0.000 1.048 105 I CB 1.572 38.899 38.000 -1.121 0.000 1.239 105 I HN 1.628 nan 8.210 nan 0.000 0.421 106 C N 4.278 123.470 119.300 -0.181 0.000 1.224 106 C HA -0.304 4.156 4.460 0.001 0.000 0.070 106 C C 2.132 177.116 174.990 -0.010 0.000 0.528 106 C CA 1.068 60.063 59.018 -0.039 0.000 0.666 106 C CB -1.718 25.988 27.740 -0.056 0.000 3.213 106 C HN 1.128 nan 8.230 nan 0.000 1.095 107 A N 1.214 124.012 122.820 -0.037 0.000 2.169 107 A HA 0.399 4.720 4.320 0.001 0.000 0.212 107 A C 2.303 179.863 177.584 -0.039 0.000 1.153 107 A CA 2.060 54.078 52.037 -0.031 0.000 0.756 107 A CB -1.118 17.853 19.000 -0.048 0.000 0.813 107 A HN 2.193 nan 8.150 nan 0.000 0.471 108 G N 1.305 110.070 108.800 -0.058 0.000 2.505 108 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 108 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 108 G C -0.315 174.566 174.900 -0.032 0.000 1.145 108 G CA 1.410 46.482 45.100 -0.046 0.000 0.761 108 G HN 0.511 nan 8.290 nan 0.000 0.571 109 P HA -0.061 nan 4.420 nan 0.000 0.225 109 P C 2.129 179.393 177.300 -0.060 0.000 1.148 109 P CA 1.835 64.893 63.100 -0.069 0.000 0.779 109 P CB -0.318 31.312 31.700 -0.116 0.000 0.780 110 T N -3.424 111.110 114.554 -0.033 0.000 3.007 110 T HA -0.032 4.319 4.350 0.001 0.000 0.270 110 T C 1.811 176.507 174.700 -0.007 0.000 1.107 110 T CA 1.013 63.107 62.100 -0.010 0.000 1.118 110 T CB -0.920 67.945 68.868 -0.005 0.000 0.889 110 T HN 0.012 nan 8.240 nan 0.000 0.506 111 A N 1.501 124.316 122.820 -0.008 0.000 2.014 111 A HA 0.253 4.574 4.320 0.001 0.000 0.218 111 A C 2.356 179.964 177.584 0.041 0.000 1.163 111 A CA 0.849 52.876 52.037 -0.017 0.000 0.652 111 A CB -0.718 18.320 19.000 0.063 0.000 0.808 111 A HN 0.567 nan 8.150 nan 0.000 0.449 112 L N -1.030 120.248 121.223 0.091 0.000 2.046 112 L HA -0.170 4.170 4.340 0.001 0.000 0.208 112 L C 2.543 179.589 176.870 0.294 0.000 1.077 112 L CA 1.200 56.148 54.840 0.179 0.000 0.747 112 L CB -0.677 41.469 42.059 0.144 0.000 0.896 112 L HN 0.465 nan 8.230 nan 0.000 0.432 113 L N 0.593 121.997 121.223 0.301 0.000 2.017 113 L HA -0.146 4.195 4.340 0.001 0.000 0.208 113 L C 2.685 179.686 176.870 0.218 0.000 1.073 113 L CA 2.045 57.154 54.840 0.448 0.000 0.745 113 L CB -0.775 41.498 42.059 0.356 0.000 0.894 113 L HN 0.140 nan 8.230 nan 0.000 0.432 114 A N -1.415 121.403 122.820 -0.005 0.000 1.940 114 A HA -0.233 4.087 4.320 0.001 0.000 0.219 114 A C 1.813 179.261 177.584 -0.227 0.000 1.176 114 A CA 1.915 53.836 52.037 -0.194 0.000 0.631 114 A CB -0.875 17.867 19.000 -0.429 0.000 0.814 114 A HN 0.729 nan 8.150 nan 0.000 0.446 115 H N -0.824 118.278 119.070 0.054 0.000 2.520 115 H HA 0.233 4.789 4.556 0.001 0.000 0.284 115 H C -0.275 174.998 175.328 -0.090 0.000 1.037 115 H CA 0.385 56.429 56.048 -0.007 0.000 1.168 115 H CB -0.118 29.645 29.762 0.001 0.000 1.497 115 H HN 0.666 nan 8.280 nan 0.000 0.547 116 E N 0.727 120.890 120.200 -0.062 0.000 2.389 116 E HA -0.156 4.194 4.350 0.001 0.000 0.243 116 E C -0.526 175.717 176.600 -0.594 0.000 1.154 116 E CA 0.116 56.169 56.400 -0.578 0.000 0.723 116 E CB -1.076 28.280 29.700 -0.573 0.000 1.261 116 E HN 0.288 nan 8.360 nan 0.000 0.390 117 I N 0.423 120.906 120.570 -0.144 0.000 2.359 117 I HA 0.251 4.421 4.170 0.001 0.000 0.294 117 I C 1.634 177.864 176.117 0.189 0.000 0.987 117 I CA 0.832 62.132 61.300 -0.001 0.000 1.225 117 I CB 0.814 38.878 38.000 0.107 0.000 1.366 117 I HN 0.358 nan 8.210 nan 0.000 0.466 118 G N 5.414 114.290 108.800 0.127 0.000 2.198 118 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 118 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 118 G C 0.190 175.320 174.900 0.383 0.000 1.025 118 G CA -0.401 44.850 45.100 0.253 0.000 0.769 118 G HN 0.381 nan 8.290 nan 0.000 0.507 119 F N 0.232 120.149 119.950 -0.054 0.000 2.629 119 F HA 0.374 4.901 4.527 0.001 0.000 0.369 119 F C 1.832 177.564 175.800 -0.112 0.000 1.125 119 F CA 1.121 58.949 58.000 -0.287 0.000 1.330 119 F CB 0.493 39.344 39.000 -0.250 0.000 1.071 119 F HN 0.991 nan 8.300 nan 0.000 0.595 120 G N 1.777 110.584 108.800 0.011 0.000 2.176 120 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 120 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 120 G C 0.341 175.314 174.900 0.123 0.000 0.979 120 G CA 0.182 45.319 45.100 0.062 0.000 0.641 120 G HN 0.705 nan 8.290 nan 0.000 0.530 121 S N 0.059 115.894 115.700 0.225 0.000 2.592 121 S HA 0.478 4.948 4.470 0.001 0.000 0.271 121 S C 0.413 175.148 174.600 0.225 0.000 1.326 121 S CA -0.143 58.197 58.200 0.234 0.000 1.024 121 S CB 1.604 64.976 63.200 0.285 0.000 0.921 121 S HN 0.540 nan 8.310 nan 0.000 0.527 122 K N 1.833 122.309 120.400 0.127 0.000 2.276 122 K HA 0.442 4.762 4.320 0.001 0.000 0.283 122 K C -0.606 176.011 176.600 0.029 0.000 1.044 122 K CA -0.421 55.910 56.287 0.073 0.000 0.944 122 K CB 0.278 32.796 32.500 0.031 0.000 1.012 122 K HN 0.468 nan 8.250 nan 0.000 0.472 123 V N -0.251 119.638 119.914 -0.041 0.000 3.078 123 V HA 0.643 4.764 4.120 0.001 0.000 0.311 123 V C -0.670 175.223 176.094 -0.335 0.000 1.138 123 V CA -0.785 61.430 62.300 -0.142 0.000 1.007 123 V CB 1.710 33.414 31.823 -0.199 0.000 1.045 123 V HN 0.780 nan 8.190 nan 0.000 0.432 124 T N 1.341 115.699 114.554 -0.327 0.000 2.926 124 T HA 0.923 5.274 4.350 0.001 0.000 0.289 124 T C -0.258 174.306 174.700 -0.227 0.000 1.054 124 T CA 0.497 62.303 62.100 -0.489 0.000 1.015 124 T CB 1.791 70.441 68.868 -0.365 0.000 1.167 124 T HN 1.750 nan 8.240 nan 0.000 0.526 125 T N -0.691 113.810 114.554 -0.089 0.000 2.731 125 T HA 0.413 4.764 4.350 0.001 0.000 0.300 125 T C -0.690 174.065 174.700 0.091 0.000 1.283 125 T CA -0.811 61.321 62.100 0.053 0.000 1.005 125 T CB 0.702 69.669 68.868 0.166 0.000 1.420 125 T HN 0.710 nan 8.240 nan 0.000 0.503 126 H N 1.458 120.535 119.070 0.012 0.000 2.972 126 H HA 0.142 4.699 4.556 0.002 0.000 0.343 126 H C -1.755 173.612 175.328 0.065 0.000 1.054 126 H CA -0.691 55.367 56.048 0.016 0.000 1.412 126 H CB 1.254 31.008 29.762 -0.014 0.000 1.385 126 H HN 0.317 nan 8.280 nan 0.000 0.600 127 P HA -0.182 nan 4.420 nan 0.000 0.217 127 P C 1.587 178.954 177.300 0.111 0.000 1.151 127 P CA 1.377 64.471 63.100 -0.011 0.000 0.849 127 P CB 0.133 31.764 31.700 -0.115 0.000 0.787 128 L N -2.214 119.219 121.223 0.350 0.000 2.478 128 L HA 0.035 4.375 4.340 0.001 0.000 0.223 128 L C 2.007 178.930 176.870 0.089 0.000 1.140 128 L CA 0.727 55.676 54.840 0.182 0.000 0.842 128 L CB -0.611 41.536 42.059 0.147 0.000 0.953 128 L HN -0.054 nan 8.230 nan 0.000 0.452 129 A N -0.605 122.286 122.820 0.118 0.000 2.348 129 A HA -0.001 4.319 4.320 0.001 0.000 0.224 129 A C 2.178 179.777 177.584 0.026 0.000 1.227 129 A CA -0.018 52.052 52.037 0.056 0.000 0.885 129 A CB -0.063 18.975 19.000 0.065 0.000 0.933 129 A HN 0.234 nan 8.150 nan 0.000 0.506 130 K N 0.585 120.968 120.400 -0.028 0.000 2.032 130 K HA -0.221 4.100 4.320 0.001 0.000 0.209 130 K C 0.991 177.481 176.600 -0.184 0.000 1.048 130 K CA 2.003 58.155 56.287 -0.226 0.000 0.927 130 K CB -0.154 32.014 32.500 -0.554 0.000 0.712 130 K HN 0.310 nan 8.250 nan 0.000 0.441 131 D N 0.530 120.854 120.400 -0.126 0.000 2.117 131 D HA -0.168 4.473 4.640 0.001 0.000 0.197 131 D C 1.789 178.063 176.300 -0.042 0.000 0.987 131 D CA 1.124 55.071 54.000 -0.089 0.000 0.829 131 D CB -0.065 40.695 40.800 -0.066 0.000 0.961 131 D HN 0.313 nan 8.370 nan 0.000 0.460 132 K N -0.047 120.340 120.400 -0.021 0.000 2.026 132 K HA -0.148 4.172 4.320 0.001 0.000 0.208 132 K C 2.048 178.667 176.600 0.032 0.000 1.048 132 K CA 0.989 57.279 56.287 0.005 0.000 0.929 132 K CB -0.117 32.385 32.500 0.004 0.000 0.713 132 K HN -0.067 nan 8.250 nan 0.000 0.439 133 M N 0.354 119.974 119.600 0.033 0.000 2.159 133 M HA -0.077 4.403 4.480 0.001 0.000 0.263 133 M C 1.440 177.821 176.300 0.136 0.000 1.063 133 M CA 1.502 56.844 55.300 0.070 0.000 1.110 133 M CB 0.070 32.706 32.600 0.060 0.000 1.374 133 M HN 0.164 nan 8.290 nan 0.000 0.411 134 M N -0.243 119.395 119.600 0.063 0.000 2.495 134 M HA 0.146 4.627 4.480 0.001 0.000 0.237 134 M C 0.263 176.565 176.300 0.005 0.000 1.131 134 M CA 0.010 55.341 55.300 0.051 0.000 1.032 134 M CB -1.638 30.942 32.600 -0.034 0.000 1.513 134 M HN 0.196 nan 8.290 nan 0.000 0.488 135 N N 1.795 120.509 118.700 0.024 0.000 2.429 135 N HA 0.161 4.901 4.740 0.001 0.000 0.271 135 N C 1.148 176.649 175.510 -0.014 0.000 1.272 135 N CA 1.646 54.699 53.050 0.005 0.000 0.921 135 N CB 0.173 38.680 38.487 0.033 0.000 1.128 135 N HN 0.553 nan 8.380 nan 0.000 0.481 136 G N 2.255 110.983 108.800 -0.120 0.000 2.194 136 G HA2 -0.180 3.781 3.960 0.001 0.000 0.236 136 G HA3 -0.180 3.781 3.960 0.001 0.000 0.236 136 G C 0.768 175.306 174.900 -0.603 0.000 0.987 136 G CA 0.243 45.145 45.100 -0.329 0.000 0.635 136 G HN 1.591 nan 8.290 nan 0.000 0.520 137 G N -0.349 108.230 108.800 -0.368 0.000 2.249 137 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 137 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 137 G C 0.628 175.273 174.900 -0.425 0.000 1.036 137 G CA 1.234 46.153 45.100 -0.301 0.000 0.824 137 G HN 1.000 nan 8.290 nan 0.000 0.504 138 H N -1.762 117.067 119.070 -0.402 0.000 2.548 138 H HA 0.197 4.754 4.556 0.001 0.000 0.268 138 H C 0.664 175.476 175.328 -0.859 0.000 0.975 138 H CA 1.115 56.644 56.048 -0.865 0.000 1.195 138 H CB 0.323 28.982 29.762 -1.837 0.000 1.397 138 H HN 0.648 nan 8.280 nan 0.000 0.572 139 Y N -0.692 119.557 120.300 -0.084 0.000 2.634 139 Y HA 0.329 4.880 4.550 0.000 0.000 0.340 139 Y C 0.329 176.244 175.900 0.023 0.000 1.058 139 Y CA -1.015 57.089 58.100 0.007 0.000 1.081 139 Y CB 1.424 39.917 38.460 0.055 0.000 1.295 139 Y HN -0.312 nan 8.280 nan 0.000 0.487 140 T N 0.999 115.688 114.554 0.225 0.000 2.794 140 T HA 0.263 4.614 4.350 0.001 0.000 0.280 140 T C -1.447 173.356 174.700 0.172 0.000 0.987 140 T CA -0.507 61.687 62.100 0.156 0.000 0.993 140 T CB 0.297 69.222 68.868 0.095 0.000 0.939 140 T HN 0.383 nan 8.240 nan 0.000 0.449 141 Y N 2.160 122.485 120.300 0.043 0.000 2.299 141 Y HA 0.517 5.068 4.550 0.001 0.000 0.326 141 Y C 0.478 176.385 175.900 0.013 0.000 1.164 141 Y CA -0.063 58.050 58.100 0.022 0.000 1.234 141 Y CB 1.122 39.587 38.460 0.009 0.000 1.219 141 Y HN 0.593 nan 8.280 nan 0.000 0.497 142 S N 3.098 118.458 115.700 -0.566 0.000 2.542 142 S HA 0.371 4.841 4.470 0.001 0.000 0.293 142 S C -0.273 174.067 174.600 -0.434 0.000 1.089 142 S CA -0.649 57.347 58.200 -0.340 0.000 0.961 142 S CB 1.223 64.277 63.200 -0.244 0.000 1.062 142 S HN 0.835 nan 8.310 nan 0.000 0.483 143 E N 1.596 121.710 120.200 -0.144 0.000 2.476 143 E HA 0.167 4.517 4.350 0.001 0.000 0.196 143 E C -0.324 176.233 176.600 -0.072 0.000 1.029 143 E CA -0.290 56.068 56.400 -0.070 0.000 0.896 143 E CB 0.221 29.935 29.700 0.023 0.000 1.012 143 E HN 0.497 nan 8.360 nan 0.000 0.475 144 N N 1.744 120.392 118.700 -0.087 0.000 2.441 144 N HA -0.047 4.693 4.740 0.001 0.000 0.251 144 N C 0.842 176.319 175.510 -0.056 0.000 1.242 144 N CA 0.377 53.393 53.050 -0.055 0.000 0.898 144 N CB 0.748 39.207 38.487 -0.046 0.000 1.100 144 N HN 0.176 nan 8.380 nan 0.000 0.443 145 E N 0.024 120.209 120.200 -0.025 0.000 2.118 145 E HA -0.079 4.272 4.350 0.001 0.000 0.195 145 E C -0.107 176.494 176.600 0.001 0.000 0.992 145 E CA 0.915 57.308 56.400 -0.012 0.000 0.804 145 E CB 0.305 30.014 29.700 0.014 0.000 0.741 145 E HN 0.243 nan 8.360 nan 0.000 0.458 146 V N 0.879 120.803 119.914 0.017 0.000 2.709 146 V HA 0.290 4.410 4.120 0.001 0.000 0.308 146 V C -0.867 175.236 176.094 0.016 0.000 1.062 146 V CA -0.836 61.493 62.300 0.048 0.000 0.901 146 V CB 2.035 33.914 31.823 0.094 0.000 1.003 146 V HN -0.031 nan 8.190 nan 0.000 0.425 147 E N 3.241 123.448 120.200 0.011 0.000 2.210 147 E HA 0.531 4.882 4.350 0.001 0.000 0.266 147 E C -0.967 175.646 176.600 0.022 0.000 0.883 147 E CA -0.569 55.826 56.400 -0.008 0.000 0.761 147 E CB 1.732 31.396 29.700 -0.059 0.000 1.156 147 E HN 0.598 nan 8.360 nan 0.000 0.412 148 K N 3.509 123.921 120.400 0.021 0.000 2.502 148 K HA 0.333 4.654 4.320 0.001 0.000 0.254 148 K C -1.502 175.115 176.600 0.028 0.000 0.947 148 K CA -0.660 55.645 56.287 0.029 0.000 0.834 148 K CB 1.000 33.514 32.500 0.024 0.000 1.112 148 K HN 0.379 nan 8.250 nan 0.000 0.427 149 D N 3.766 124.189 120.400 0.039 0.000 2.446 149 D HA 0.320 4.960 4.640 0.001 0.000 0.251 149 D C 0.717 177.047 176.300 0.050 0.000 1.137 149 D CA 0.766 54.793 54.000 0.045 0.000 0.890 149 D CB 1.047 41.883 40.800 0.060 0.000 1.071 149 D HN 0.838 nan 8.370 nan 0.000 0.528 150 G N 3.232 112.055 108.800 0.039 0.000 2.634 150 G HA2 -0.334 3.626 3.960 0.001 0.000 0.318 150 G HA3 -0.334 3.626 3.960 0.001 0.000 0.318 150 G C 0.872 175.794 174.900 0.036 0.000 1.207 150 G CA 0.594 45.715 45.100 0.036 0.000 0.987 150 G HN 0.536 nan 8.290 nan 0.000 0.547 151 L N 1.105 122.354 121.223 0.042 0.000 2.611 151 L HA 0.382 4.723 4.340 0.001 0.000 0.229 151 L C 0.260 177.161 176.870 0.053 0.000 1.137 151 L CA -0.205 54.660 54.840 0.040 0.000 0.901 151 L CB 0.125 42.206 42.059 0.037 0.000 1.098 151 L HN 0.233 nan 8.230 nan 0.000 0.456 152 I N 1.473 122.081 120.570 0.065 0.000 2.354 152 I HA 0.273 4.444 4.170 0.001 0.000 0.286 152 I C -0.533 175.625 176.117 0.068 0.000 1.007 152 I CA -0.232 61.114 61.300 0.077 0.000 1.167 152 I CB 1.714 39.777 38.000 0.105 0.000 1.320 152 I HN -0.021 nan 8.210 nan 0.000 0.458 153 L N 7.973 129.245 121.223 0.081 0.000 2.319 153 L HA 0.584 4.925 4.340 0.001 0.000 0.281 153 L C -0.078 176.903 176.870 0.186 0.000 1.005 153 L CA -0.034 54.868 54.840 0.104 0.000 0.828 153 L CB 1.491 43.590 42.059 0.066 0.000 1.227 153 L HN 0.762 nan 8.230 nan 0.000 0.415 154 T N 0.454 115.090 114.554 0.136 0.000 2.916 154 T HA 0.767 5.118 4.350 0.001 0.000 0.292 154 T C -0.545 174.182 174.700 0.046 0.000 1.064 154 T CA -0.729 61.415 62.100 0.074 0.000 1.011 154 T CB 2.028 70.871 68.868 -0.042 0.000 1.152 154 T HN 0.494 nan 8.240 nan 0.000 0.510 155 S N -1.300 114.325 115.700 -0.125 0.000 2.656 155 S HA 0.485 4.956 4.470 0.001 0.000 0.273 155 S C 0.308 174.792 174.600 -0.193 0.000 1.168 155 S CA -0.882 57.230 58.200 -0.147 0.000 0.817 155 S CB 1.729 64.837 63.200 -0.155 0.000 1.146 155 S HN 0.774 nan 8.310 nan 0.000 0.475 156 R N 0.316 120.736 120.500 -0.132 0.000 2.123 156 R HA 0.361 4.702 4.340 0.001 0.000 0.209 156 R C 0.998 177.271 176.300 -0.044 0.000 1.078 156 R CA 0.660 56.703 56.100 -0.095 0.000 1.028 156 R CB 0.042 30.282 30.300 -0.100 0.000 0.939 156 R HN 0.665 nan 8.270 nan 0.000 0.463 157 G N -0.617 108.156 108.800 -0.045 0.000 2.488 157 G HA2 0.192 4.152 3.960 0.001 0.000 0.301 157 G HA3 0.192 4.152 3.960 0.001 0.000 0.301 157 G C -2.585 172.313 174.900 -0.002 0.000 1.339 157 G CA -0.871 44.256 45.100 0.045 0.000 0.803 157 G HN -0.312 nan 8.290 nan 0.000 0.482 158 P HA -0.052 nan 4.420 nan 0.000 0.216 158 P C 1.989 179.304 177.300 0.025 0.000 1.153 158 P CA 2.111 65.212 63.100 0.001 0.000 0.858 158 P CB 0.103 31.813 31.700 0.017 0.000 0.789 159 G N -1.286 107.545 108.800 0.052 0.000 2.509 159 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 159 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 159 G C 1.164 176.124 174.900 0.100 0.000 1.124 159 G CA 1.360 46.510 45.100 0.084 0.000 0.776 159 G HN 0.402 nan 8.290 nan 0.000 0.547 160 T N -2.981 111.609 114.554 0.060 0.000 3.105 160 T HA 0.251 4.602 4.350 0.001 0.000 0.253 160 T C 2.091 176.853 174.700 0.102 0.000 1.047 160 T CA 0.696 62.842 62.100 0.077 0.000 0.944 160 T CB 0.398 69.284 68.868 0.029 0.000 1.016 160 T HN 0.017 nan 8.240 nan 0.000 0.544 161 S N 1.153 116.883 115.700 0.050 0.000 2.382 161 S HA 0.050 4.521 4.470 0.001 0.000 0.228 161 S C 1.216 175.828 174.600 0.020 0.000 1.027 161 S CA 0.990 59.198 58.200 0.014 0.000 0.991 161 S CB -0.513 62.598 63.200 -0.147 0.000 0.823 161 S HN 0.587 nan 8.310 nan 0.000 0.469 162 F N 1.774 121.785 119.950 0.103 0.000 2.113 162 F HA -0.026 4.501 4.527 0.001 0.000 0.297 162 F C 2.374 178.221 175.800 0.077 0.000 1.103 162 F CA 0.982 59.028 58.000 0.076 0.000 1.248 162 F CB -0.240 38.787 39.000 0.046 0.000 0.999 162 F HN 0.054 nan 8.300 nan 0.000 0.475 163 K N -0.489 120.070 120.400 0.265 0.000 2.057 163 K HA -0.200 4.121 4.320 0.001 0.000 0.207 163 K C 2.019 178.722 176.600 0.170 0.000 1.049 163 K CA 1.575 57.968 56.287 0.176 0.000 0.931 163 K CB -0.590 31.992 32.500 0.138 0.000 0.714 163 K HN 0.186 nan 8.250 nan 0.000 0.440 164 F N 1.913 121.879 119.950 0.026 0.000 2.069 164 F HA -0.240 4.287 4.527 0.000 0.000 0.298 164 F C 2.213 178.012 175.800 -0.002 0.000 1.113 164 F CA 1.608 59.608 58.000 -0.000 0.000 1.214 164 F CB -0.555 38.433 39.000 -0.020 0.000 0.978 164 F HN -0.027 nan 8.300 nan 0.000 0.474 165 A N 0.581 123.363 122.820 -0.063 0.000 1.902 165 A HA -0.122 4.199 4.320 0.001 0.000 0.217 165 A C 2.309 179.821 177.584 -0.120 0.000 1.181 165 A CA 1.802 53.725 52.037 -0.190 0.000 0.623 165 A CB -1.244 17.717 19.000 -0.064 0.000 0.818 165 A HN 0.514 nan 8.150 nan 0.000 0.443 166 L N -0.830 120.386 121.223 -0.012 0.000 2.141 166 L HA -0.153 4.188 4.340 0.001 0.000 0.209 166 L C 3.020 179.870 176.870 -0.033 0.000 1.094 166 L CA 0.822 55.663 54.840 0.002 0.000 0.763 166 L CB -0.454 41.637 42.059 0.054 0.000 0.908 166 L HN 0.437 nan 8.230 nan 0.000 0.437 167 A N 0.376 123.166 122.820 -0.051 0.000 1.933 167 A HA -0.163 4.157 4.320 0.001 0.000 0.218 167 A C 2.209 179.728 177.584 -0.109 0.000 1.175 167 A CA 1.410 53.411 52.037 -0.060 0.000 0.628 167 A CB -0.568 18.412 19.000 -0.034 0.000 0.814 167 A HN 0.346 nan 8.150 nan 0.000 0.444 168 I N -0.520 119.928 120.570 -0.204 0.000 2.179 168 I HA -0.211 3.959 4.170 0.001 0.000 0.242 168 I C 2.343 178.393 176.117 -0.111 0.000 1.088 168 I CA 1.106 62.286 61.300 -0.201 0.000 1.357 168 I CB -0.371 37.442 38.000 -0.312 0.000 1.051 168 I HN 0.146 nan 8.210 nan 0.000 0.409 169 V N 0.795 120.654 119.914 -0.092 0.000 2.287 169 V HA -0.327 3.793 4.120 0.001 0.000 0.248 169 V C 2.506 178.579 176.094 -0.034 0.000 1.053 169 V CA 2.290 64.560 62.300 -0.050 0.000 1.027 169 V CB -0.685 31.119 31.823 -0.031 0.000 0.646 169 V HN 0.508 nan 8.190 nan 0.000 0.447 170 E N 0.211 120.391 120.200 -0.032 0.000 2.077 170 E HA -0.223 4.128 4.350 0.001 0.000 0.193 170 E C 2.211 178.798 176.600 -0.021 0.000 0.989 170 E CA 1.347 57.735 56.400 -0.020 0.000 0.800 170 E CB -0.246 29.446 29.700 -0.014 0.000 0.746 170 E HN 0.569 nan 8.360 nan 0.000 0.452 171 A N 0.291 123.093 122.820 -0.030 0.000 1.933 171 A HA -0.132 4.188 4.320 0.001 0.000 0.218 171 A C 1.971 179.544 177.584 -0.019 0.000 1.175 171 A CA 1.050 53.073 52.037 -0.024 0.000 0.628 171 A CB -0.251 18.730 19.000 -0.032 0.000 0.814 171 A HN 0.281 nan 8.150 nan 0.000 0.444 172 L N -0.907 120.302 121.223 -0.024 0.000 2.221 172 L HA 0.138 4.478 4.340 0.001 0.000 0.202 172 L C 1.231 178.094 176.870 -0.011 0.000 1.074 172 L CA 1.406 56.236 54.840 -0.016 0.000 0.795 172 L CB -0.452 41.596 42.059 -0.019 0.000 0.960 172 L HN 0.282 nan 8.230 nan 0.000 0.458 173 N N -0.809 117.883 118.700 -0.012 0.000 2.171 173 N HA 0.366 5.107 4.740 0.001 0.000 0.212 173 N C 0.398 175.904 175.510 -0.006 0.000 1.184 173 N CA 0.799 53.844 53.050 -0.008 0.000 0.888 173 N CB 1.157 39.640 38.487 -0.007 0.000 1.038 173 N HN 0.230 nan 8.380 nan 0.000 0.517 174 G N 0.887 109.683 108.800 -0.007 0.000 2.662 174 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 174 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 174 G C 0.345 175.242 174.900 -0.004 0.000 1.271 174 G CA -0.442 44.655 45.100 -0.005 0.000 0.816 174 G HN 0.073 nan 8.290 nan 0.000 0.608 175 K N -0.117 120.281 120.400 -0.002 0.000 2.057 175 K HA -0.119 4.202 4.320 0.001 0.000 0.207 175 K C 2.295 178.895 176.600 0.000 0.000 1.049 175 K CA 1.890 58.177 56.287 -0.001 0.000 0.931 175 K CB -0.041 32.459 32.500 0.000 0.000 0.714 175 K HN 0.512 nan 8.250 nan 0.000 0.440 176 E N 1.035 121.235 120.200 -0.000 0.000 2.047 176 E HA -0.131 4.220 4.350 0.001 0.000 0.191 176 E C 1.829 178.429 176.600 0.001 0.000 0.987 176 E CA 1.044 57.444 56.400 0.000 0.000 0.799 176 E CB -0.125 29.575 29.700 0.000 0.000 0.752 176 E HN -0.020 nan 8.360 nan 0.000 0.449 177 V N 1.006 120.920 119.914 0.000 0.000 2.332 177 V HA -0.290 3.831 4.120 0.001 0.000 0.248 177 V C 2.403 178.498 176.094 0.003 0.000 1.055 177 V CA 1.905 64.206 62.300 0.001 0.000 1.038 177 V CB -1.049 30.774 31.823 -0.001 0.000 0.651 177 V HN 0.468 nan 8.190 nan 0.000 0.450 178 A N -0.039 122.782 122.820 0.002 0.000 1.908 178 A HA -0.153 4.168 4.320 0.001 0.000 0.218 178 A C 2.420 180.009 177.584 0.009 0.000 1.181 178 A CA 2.219 54.259 52.037 0.005 0.000 0.627 178 A CB -0.793 18.209 19.000 0.002 0.000 0.818 178 A HN 0.590 nan 8.150 nan 0.000 0.445 179 A N -1.358 121.465 122.820 0.006 0.000 1.930 179 A HA -0.152 4.168 4.320 0.001 0.000 0.217 179 A C 2.114 179.700 177.584 0.004 0.000 1.175 179 A CA 1.572 53.611 52.037 0.004 0.000 0.627 179 A CB -0.405 18.596 19.000 0.002 0.000 0.815 179 A HN 0.497 nan 8.150 nan 0.000 0.443 180 Q N -0.356 119.446 119.800 0.004 0.000 2.119 180 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 180 Q C 2.275 178.279 176.000 0.008 0.000 0.972 180 Q CA 1.446 57.251 55.803 0.004 0.000 0.847 180 Q CB -0.579 28.161 28.738 0.004 0.000 0.903 180 Q HN 0.495 nan 8.270 nan 0.000 0.433 181 V N 1.223 121.144 119.914 0.012 0.000 2.453 181 V HA -0.201 3.920 4.120 0.001 0.000 0.247 181 V C 2.424 178.533 176.094 0.025 0.000 1.048 181 V CA 1.611 63.923 62.300 0.020 0.000 1.049 181 V CB -0.440 31.398 31.823 0.024 0.000 0.672 181 V HN 0.319 nan 8.190 nan 0.000 0.457 182 K N 0.473 120.885 120.400 0.020 0.000 2.057 182 K HA -0.177 4.144 4.320 0.001 0.000 0.207 182 K C 2.215 178.810 176.600 -0.009 0.000 1.049 182 K CA 1.535 57.830 56.287 0.013 0.000 0.931 182 K CB -0.327 32.178 32.500 0.010 0.000 0.714 182 K HN 0.409 nan 8.250 nan 0.000 0.440 183 A N 1.639 124.455 122.820 -0.008 0.000 1.883 183 A HA -0.099 4.222 4.320 0.001 0.000 0.217 183 A C -0.532 177.040 177.584 -0.021 0.000 1.186 183 A CA 1.360 53.387 52.037 -0.016 0.000 0.624 183 A CB -1.558 17.436 19.000 -0.010 0.000 0.822 183 A HN 0.380 nan 8.150 nan 0.000 0.444 184 P HA 0.006 nan 4.420 nan 0.000 0.234 184 P C 0.968 178.256 177.300 -0.021 0.000 1.167 184 P CA 0.503 63.597 63.100 -0.011 0.000 0.763 184 P CB -0.064 31.637 31.700 0.002 0.000 0.835 185 L N -1.597 119.605 121.223 -0.035 0.000 2.395 185 L HA -0.007 4.334 4.340 0.001 0.000 0.218 185 L C 0.243 177.030 176.870 -0.139 0.000 1.130 185 L CA 0.091 54.886 54.840 -0.076 0.000 0.826 185 L CB -0.462 41.540 42.059 -0.094 0.000 0.941 185 L HN -0.264 nan 8.230 nan 0.000 0.451 186 V N 0.633 120.483 119.914 -0.107 0.000 6.177 186 V HA -0.245 3.876 4.120 0.001 0.000 0.277 186 V C -0.325 175.675 176.094 -0.156 0.000 0.580 186 V CA 0.443 62.679 62.300 -0.106 0.000 0.697 186 V CB -2.222 29.552 31.823 -0.082 0.000 0.575 186 V HN 0.206 nan 8.190 nan 0.000 0.569 187 L N 2.732 123.867 121.223 -0.148 0.000 2.342 187 L HA 0.871 5.212 4.340 0.001 0.000 0.271 187 L C 0.207 177.025 176.870 -0.087 0.000 1.008 187 L CA -0.562 54.183 54.840 -0.159 0.000 0.818 187 L CB 1.920 43.869 42.059 -0.184 0.000 1.296 187 L HN 0.584 nan 8.230 nan 0.000 0.427 188 K N 0.000 120.357 120.400 -0.071 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 188 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543