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 3cz9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMLTVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 S N 2.636 118.332 115.700 -0.006 0.000 2.601 3 S HA 0.448 4.917 4.470 -0.002 0.000 0.271 3 S C 0.363 174.963 174.600 -0.001 0.000 1.305 3 S CA -0.679 57.521 58.200 -0.001 0.000 1.022 3 S CB 0.749 63.951 63.200 0.003 0.000 0.940 3 S HN 0.626 nan 8.310 nan 0.000 0.525 4 K N 1.724 122.126 120.400 0.004 0.000 2.138 4 K HA 0.369 4.688 4.320 -0.002 0.000 0.251 4 K C -0.149 176.468 176.600 0.028 0.000 1.015 4 K CA -0.174 56.119 56.287 0.010 0.000 0.917 4 K CB 0.460 32.966 32.500 0.009 0.000 1.021 4 K HN 0.528 nan 8.250 nan 0.000 0.485 5 R N -0.204 120.328 120.500 0.054 0.000 2.621 5 R HA 0.520 4.859 4.340 -0.002 0.000 0.292 5 R C -1.066 175.363 176.300 0.214 0.000 0.969 5 R CA -0.676 55.501 56.100 0.127 0.000 0.887 5 R CB 2.127 32.477 30.300 0.082 0.000 1.180 5 R HN 0.679 nan 8.270 nan 0.000 0.450 6 A N 2.711 125.647 122.820 0.193 0.000 2.355 6 A HA 0.609 4.928 4.320 -0.002 0.000 0.317 6 A C -1.491 176.043 177.584 -0.082 0.000 1.094 6 A CA -0.647 51.437 52.037 0.078 0.000 0.764 6 A CB 1.314 20.318 19.000 0.007 0.000 1.230 6 A HN 0.535 nan 8.150 nan 0.000 0.448 7 L N 3.216 124.236 121.223 -0.338 0.000 2.287 7 L HA 0.651 4.990 4.340 -0.002 0.000 0.287 7 L C -1.039 175.679 176.870 -0.254 0.000 1.022 7 L CA -0.197 54.301 54.840 -0.569 0.000 0.814 7 L CB 1.551 43.003 42.059 -1.013 0.000 1.217 7 L HN 0.391 nan 8.230 nan 0.000 0.420 8 V N 6.913 126.724 119.914 -0.172 0.000 2.357 8 V HA 0.422 4.541 4.120 -0.002 0.000 0.284 8 V C 0.205 176.250 176.094 -0.081 0.000 1.018 8 V CA -0.458 61.790 62.300 -0.086 0.000 0.841 8 V CB 1.334 33.130 31.823 -0.046 0.000 0.991 8 V HN 0.581 nan 8.190 nan 0.000 0.437 9 I N 6.074 126.608 120.570 -0.060 0.000 2.304 9 I HA 0.330 4.500 4.170 -0.002 0.000 0.291 9 I C -0.521 175.581 176.117 -0.025 0.000 1.018 9 I CA -0.448 60.823 61.300 -0.047 0.000 1.260 9 I CB 1.316 39.292 38.000 -0.040 0.000 1.390 9 I HN 0.385 nan 8.210 nan 0.000 0.475 10 L N 7.738 128.947 121.223 -0.024 0.000 2.294 10 L HA 0.755 5.094 4.340 -0.002 0.000 0.283 10 L C -0.179 176.684 176.870 -0.012 0.000 1.015 10 L CA -0.110 54.720 54.840 -0.017 0.000 0.831 10 L CB 0.969 43.017 42.059 -0.017 0.000 1.217 10 L HN 0.670 nan 8.230 nan 0.000 0.420 11 A N 4.599 127.414 122.820 -0.009 0.000 2.337 11 A HA 0.556 4.875 4.320 -0.002 0.000 0.331 11 A C -0.516 177.063 177.584 -0.007 0.000 1.137 11 A CA -0.858 51.175 52.037 -0.005 0.000 0.807 11 A CB 0.778 19.778 19.000 0.000 0.000 1.250 11 A HN 0.705 nan 8.150 nan 0.000 0.468 12 K N 0.367 120.764 120.400 -0.006 0.000 2.524 12 K HA 0.289 4.608 4.320 -0.002 0.000 0.279 12 K C 1.135 177.729 176.600 -0.011 0.000 0.993 12 K CA 1.511 57.793 56.287 -0.008 0.000 1.030 12 K CB -0.092 32.404 32.500 -0.006 0.000 0.891 12 K HN 1.852 nan 8.250 nan 0.000 0.488 13 G N 1.757 110.549 108.800 -0.014 0.000 2.179 13 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 13 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 13 G C 0.193 175.079 174.900 -0.023 0.000 0.977 13 G CA 0.137 45.226 45.100 -0.019 0.000 0.641 13 G HN 0.970 nan 8.290 nan 0.000 0.533 14 A N -0.032 122.775 122.820 -0.021 0.000 2.466 14 A HA 0.489 4.808 4.320 -0.002 0.000 0.238 14 A C 0.731 178.297 177.584 -0.031 0.000 1.074 14 A CA 0.315 52.337 52.037 -0.025 0.000 0.774 14 A CB 0.333 19.321 19.000 -0.020 0.000 1.015 14 A HN 0.330 nan 8.150 nan 0.000 0.498 15 E N 1.279 121.456 120.200 -0.039 0.000 2.217 15 E HA 0.009 4.358 4.350 -0.002 0.000 0.279 15 E C 1.133 177.711 176.600 -0.037 0.000 1.068 15 E CA -0.083 56.291 56.400 -0.043 0.000 0.882 15 E CB 0.563 30.229 29.700 -0.056 0.000 1.039 15 E HN 0.724 nan 8.360 nan 0.000 0.418 16 E N 5.045 125.227 120.200 -0.030 0.000 2.153 16 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 16 E C 1.464 178.045 176.600 -0.031 0.000 0.988 16 E CA 0.975 57.359 56.400 -0.025 0.000 0.811 16 E CB -0.236 29.453 29.700 -0.018 0.000 0.746 16 E HN 0.551 nan 8.360 nan 0.000 0.466 17 M N 0.690 120.267 119.600 -0.038 0.000 2.132 17 M HA -0.046 4.433 4.480 -0.002 0.000 0.263 17 M C 2.470 178.725 176.300 -0.075 0.000 1.065 17 M CA 1.293 56.560 55.300 -0.055 0.000 1.122 17 M CB -0.344 32.226 32.600 -0.050 0.000 1.365 17 M HN 0.033 nan 8.290 nan 0.000 0.411 18 L N -0.763 120.421 121.223 -0.067 0.000 2.376 18 L HA -0.107 4.232 4.340 -0.002 0.000 0.219 18 L C 2.113 178.964 176.870 -0.030 0.000 1.133 18 L CA 0.687 55.485 54.840 -0.070 0.000 0.816 18 L CB -0.876 41.129 42.059 -0.089 0.000 0.933 18 L HN 0.338 nan 8.230 nan 0.000 0.449 19 T N -1.029 113.508 114.554 -0.028 0.000 2.866 19 T HA -0.038 4.311 4.350 -0.002 0.000 0.250 19 T C 1.984 176.674 174.700 -0.015 0.000 1.033 19 T CA 0.700 62.793 62.100 -0.012 0.000 1.145 19 T CB 0.018 68.877 68.868 -0.016 0.000 0.866 19 T HN -0.009 nan 8.240 nan 0.000 0.434 20 V N 1.559 121.456 119.914 -0.028 0.000 2.453 20 V HA -0.057 4.063 4.120 -0.002 0.000 0.247 20 V C 2.381 178.448 176.094 -0.045 0.000 1.048 20 V CA 1.260 63.544 62.300 -0.027 0.000 1.049 20 V CB -0.630 31.181 31.823 -0.021 0.000 0.672 20 V HN 0.424 nan 8.190 nan 0.000 0.457 21 I N 0.109 120.620 120.570 -0.098 0.000 2.142 21 I HA -0.163 4.006 4.170 -0.002 0.000 0.240 21 I C -0.157 175.900 176.117 -0.101 0.000 1.078 21 I CA 1.826 63.013 61.300 -0.188 0.000 1.343 21 I CB -1.354 36.372 38.000 -0.455 0.000 1.046 21 I HN 0.356 nan 8.210 nan 0.000 0.405 22 P HA -0.103 nan 4.420 nan 0.000 0.217 22 P C 1.974 179.267 177.300 -0.012 0.000 1.150 22 P CA 1.096 64.197 63.100 0.000 0.000 0.832 22 P CB 0.058 31.812 31.700 0.090 0.000 0.787 23 V N 0.661 120.571 119.914 -0.007 0.000 2.287 23 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 23 V C 2.306 178.401 176.094 0.001 0.000 1.053 23 V CA 2.364 64.661 62.300 -0.006 0.000 1.027 23 V CB -1.170 30.650 31.823 -0.005 0.000 0.646 23 V HN 0.195 nan 8.190 nan 0.000 0.447 24 D N 0.101 120.505 120.400 0.006 0.000 2.084 24 D HA -0.134 4.505 4.640 -0.002 0.000 0.194 24 D C 2.113 178.434 176.300 0.035 0.000 0.990 24 D CA 1.630 55.645 54.000 0.024 0.000 0.826 24 D CB -0.094 40.727 40.800 0.034 0.000 0.971 24 D HN 0.258 nan 8.370 nan 0.000 0.453 25 V N 0.980 120.919 119.914 0.041 0.000 2.343 25 V HA -0.238 3.882 4.120 -0.002 0.000 0.247 25 V C 2.772 178.881 176.094 0.024 0.000 1.051 25 V CA 1.527 63.862 62.300 0.058 0.000 1.036 25 V CB -0.451 31.422 31.823 0.084 0.000 0.654 25 V HN 0.270 nan 8.190 nan 0.000 0.451 26 M N -0.882 118.718 119.600 0.001 0.000 2.117 26 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 26 M C 2.449 178.751 176.300 0.004 0.000 1.065 26 M CA 1.778 57.072 55.300 -0.009 0.000 1.114 26 M CB -0.454 32.132 32.600 -0.024 0.000 1.361 26 M HN 0.213 nan 8.290 nan 0.000 0.408 27 R N -0.199 120.307 120.500 0.010 0.000 2.096 27 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 27 R C 2.196 178.506 176.300 0.017 0.000 1.127 27 R CA 1.164 57.273 56.100 0.014 0.000 0.968 27 R CB -0.266 30.043 30.300 0.015 0.000 0.861 27 R HN 0.381 nan 8.270 nan 0.000 0.440 28 R N 0.205 120.718 120.500 0.022 0.000 2.120 28 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 28 R C 1.927 178.238 176.300 0.017 0.000 1.123 28 R CA 1.306 57.420 56.100 0.024 0.000 0.975 28 R CB -0.166 30.155 30.300 0.035 0.000 0.866 28 R HN 0.168 nan 8.270 nan 0.000 0.446 29 A N -0.018 122.811 122.820 0.014 0.000 2.238 29 A HA 0.206 4.525 4.320 -0.002 0.000 0.208 29 A C 1.387 178.975 177.584 0.006 0.000 1.177 29 A CA 0.707 52.748 52.037 0.008 0.000 0.804 29 A CB -0.159 18.842 19.000 0.002 0.000 0.823 29 A HN 0.443 nan 8.150 nan 0.000 0.482 30 G N -0.786 108.019 108.800 0.008 0.000 2.148 30 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.254 30 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.254 30 G C 0.136 175.041 174.900 0.009 0.000 0.981 30 G CA 0.312 45.417 45.100 0.008 0.000 0.670 30 G HN 0.489 nan 8.290 nan 0.000 0.528 31 I N 0.478 121.053 120.570 0.009 0.000 2.575 31 I HA 0.203 4.372 4.170 -0.002 0.000 0.285 31 I C 0.839 176.969 176.117 0.022 0.000 1.085 31 I CA -0.053 61.255 61.300 0.014 0.000 1.403 31 I CB 0.791 38.796 38.000 0.008 0.000 1.409 31 I HN -0.028 nan 8.210 nan 0.000 0.557 32 K N 5.416 125.836 120.400 0.033 0.000 2.273 32 K HA 0.368 4.687 4.320 -0.002 0.000 0.287 32 K C -1.013 175.627 176.600 0.067 0.000 1.089 32 K CA -0.321 55.993 56.287 0.045 0.000 0.909 32 K CB 0.817 33.343 32.500 0.044 0.000 1.123 32 K HN 0.310 nan 8.250 nan 0.000 0.473 33 V N 2.946 122.888 119.914 0.047 0.000 2.427 33 V HA 0.211 4.330 4.120 -0.002 0.000 0.286 33 V C 0.072 176.186 176.094 0.033 0.000 1.034 33 V CA -0.671 61.649 62.300 0.034 0.000 0.893 33 V CB 1.749 33.577 31.823 0.009 0.000 0.982 33 V HN 0.674 nan 8.190 nan 0.000 0.452 34 T N 4.270 118.834 114.554 0.016 0.000 2.772 34 T HA 0.403 4.752 4.350 -0.002 0.000 0.288 34 T C -0.210 174.456 174.700 -0.057 0.000 0.994 34 T CA -0.315 61.784 62.100 -0.002 0.000 0.951 34 T CB 1.322 70.208 68.868 0.030 0.000 0.933 34 T HN 0.352 nan 8.240 nan 0.000 0.447 35 V N 3.540 123.436 119.914 -0.031 0.000 2.372 35 V HA 0.571 4.690 4.120 -0.002 0.000 0.261 35 V C 0.480 176.553 176.094 -0.036 0.000 1.055 35 V CA -0.678 61.600 62.300 -0.037 0.000 0.930 35 V CB 0.259 32.070 31.823 -0.019 0.000 1.031 35 V HN 1.030 nan 8.190 nan 0.000 0.479 36 A N 4.253 127.041 122.820 -0.054 0.000 2.288 36 A HA 0.768 5.087 4.320 -0.002 0.000 0.320 36 A C 0.525 178.090 177.584 -0.032 0.000 1.217 36 A CA -0.230 51.781 52.037 -0.044 0.000 0.840 36 A CB 1.063 20.020 19.000 -0.071 0.000 1.179 36 A HN 0.922 nan 8.150 nan 0.000 0.504 37 G N 1.292 110.081 108.800 -0.019 0.000 2.349 37 G HA2 0.414 4.373 3.960 -0.002 0.000 0.281 37 G HA3 0.414 4.373 3.960 -0.002 0.000 0.281 37 G C 0.712 175.604 174.900 -0.012 0.000 1.182 37 G CA -0.306 44.786 45.100 -0.014 0.000 0.899 37 G HN 0.893 nan 8.290 nan 0.000 0.455 38 L N 3.508 124.725 121.223 -0.011 0.000 2.013 38 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 38 L C 2.664 179.532 176.870 -0.003 0.000 1.073 38 L CA 2.852 57.688 54.840 -0.007 0.000 0.753 38 L CB -0.218 41.840 42.059 -0.001 0.000 0.890 38 L HN 0.529 nan 8.230 nan 0.000 0.432 39 A N -1.687 121.132 122.820 -0.002 0.000 2.251 39 A HA 0.543 4.862 4.320 -0.002 0.000 0.209 39 A C 1.091 178.675 177.584 -0.000 0.000 1.187 39 A CA 0.656 52.693 52.037 -0.000 0.000 0.823 39 A CB -0.724 18.276 19.000 -0.000 0.000 0.846 39 A HN 0.739 nan 8.150 nan 0.000 0.486 40 G N -1.024 107.775 108.800 -0.001 0.000 2.325 40 G HA2 0.027 3.987 3.960 -0.002 0.000 0.285 40 G HA3 0.027 3.987 3.960 -0.002 0.000 0.285 40 G C 0.044 174.943 174.900 -0.001 0.000 1.303 40 G CA -0.163 44.937 45.100 -0.000 0.000 0.970 40 G HN 0.052 nan 8.290 nan 0.000 0.490 41 K N 0.131 120.531 120.400 0.001 0.000 2.432 41 K HA 0.140 4.459 4.320 -0.002 0.000 0.196 41 K C 0.159 176.759 176.600 0.000 0.000 1.038 41 K CA 0.491 56.778 56.287 0.001 0.000 0.986 41 K CB 0.026 32.528 32.500 0.003 0.000 0.782 41 K HN 0.400 nan 8.250 nan 0.000 0.485 42 D N 1.634 122.034 120.400 -0.000 0.000 2.357 42 D HA 0.103 4.742 4.640 -0.002 0.000 0.242 42 D C -2.392 173.907 176.300 -0.002 0.000 1.153 42 D CA -1.875 52.125 54.000 -0.001 0.000 0.918 42 D CB 0.300 41.100 40.800 -0.000 0.000 1.181 42 D HN -0.162 nan 8.370 nan 0.000 0.435 43 P HA 0.009 nan 4.420 nan 0.000 0.267 43 P C -0.680 176.618 177.300 -0.003 0.000 1.200 43 P CA -0.028 63.071 63.100 -0.002 0.000 0.772 43 P CB 0.573 32.272 31.700 -0.002 0.000 0.855 44 V N 3.397 123.309 119.914 -0.004 0.000 2.409 44 V HA 0.245 4.364 4.120 -0.002 0.000 0.291 44 V C 0.225 176.315 176.094 -0.006 0.000 1.020 44 V CA -0.482 61.815 62.300 -0.006 0.000 0.848 44 V CB 1.269 33.088 31.823 -0.007 0.000 0.990 44 V HN 0.472 nan 8.190 nan 0.000 0.430 45 Q N 3.451 123.247 119.800 -0.007 0.000 2.323 45 Q HA 0.267 4.607 4.340 -0.002 0.000 0.257 45 Q C -0.406 175.588 176.000 -0.010 0.000 1.022 45 Q CA -0.380 55.419 55.803 -0.007 0.000 0.919 45 Q CB 0.697 29.431 28.738 -0.007 0.000 1.220 45 Q HN 0.888 nan 8.270 nan 0.000 0.427 46 C N 1.616 120.910 119.300 -0.011 0.000 2.470 46 C HA 0.104 4.563 4.460 -0.002 0.000 0.350 46 C C 2.277 177.257 174.990 -0.016 0.000 1.341 46 C CA 0.053 59.062 59.018 -0.015 0.000 2.440 46 C CB 0.847 28.577 27.740 -0.015 0.000 2.295 46 C HN 1.072 nan 8.230 nan 0.000 0.645 47 S N 0.786 116.474 115.700 -0.021 0.000 2.383 47 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 47 S C 1.217 175.805 174.600 -0.021 0.000 1.030 47 S CA 1.392 59.578 58.200 -0.024 0.000 1.002 47 S CB -0.272 62.908 63.200 -0.033 0.000 0.829 47 S HN 0.739 nan 8.310 nan 0.000 0.467 48 R N 0.965 121.453 120.500 -0.019 0.000 2.609 48 R HA 0.328 4.668 4.340 -0.002 0.000 0.326 48 R C -0.377 175.917 176.300 -0.010 0.000 1.090 48 R CA 0.297 56.388 56.100 -0.014 0.000 1.072 48 R CB -0.404 29.888 30.300 -0.014 0.000 1.330 48 R HN 0.249 nan 8.270 nan 0.000 0.572 49 D N -1.773 118.621 120.400 -0.010 0.000 3.028 49 D HA -0.155 4.484 4.640 -0.002 0.000 0.207 49 D C -0.522 175.774 176.300 -0.006 0.000 1.100 49 D CA 0.807 54.803 54.000 -0.008 0.000 0.995 49 D CB -1.255 39.541 40.800 -0.006 0.000 1.108 49 D HN 0.056 nan 8.370 nan 0.000 0.421 50 V N 0.988 120.898 119.914 -0.007 0.000 2.585 50 V HA 0.138 4.257 4.120 -0.002 0.000 0.296 50 V C 0.989 177.080 176.094 -0.006 0.000 1.035 50 V CA -0.078 62.219 62.300 -0.005 0.000 1.084 50 V CB 1.645 33.465 31.823 -0.005 0.000 0.953 50 V HN -0.039 nan 8.190 nan 0.000 0.483 51 V N 7.130 127.042 119.914 -0.004 0.000 2.347 51 V HA 0.467 4.586 4.120 -0.002 0.000 0.280 51 V C -0.046 176.046 176.094 -0.003 0.000 1.021 51 V CA -0.297 62.001 62.300 -0.004 0.000 0.847 51 V CB 1.342 33.163 31.823 -0.003 0.000 0.990 51 V HN 0.630 nan 8.190 nan 0.000 0.444 52 I N 4.081 124.648 120.570 -0.004 0.000 2.404 52 I HA 0.368 4.537 4.170 -0.002 0.000 0.293 52 I C -0.115 176.000 176.117 -0.003 0.000 0.992 52 I CA -0.342 60.956 61.300 -0.004 0.000 1.149 52 I CB 1.787 39.784 38.000 -0.006 0.000 1.315 52 I HN 0.577 nan 8.210 nan 0.000 0.446 53 C N 8.765 128.064 119.300 -0.002 0.000 2.281 53 C HA 0.470 4.930 4.460 -0.002 0.000 0.336 53 C C -1.891 173.098 174.990 -0.002 0.000 1.217 53 C CA -1.578 57.439 59.018 -0.001 0.000 1.730 53 C CB -0.279 27.462 27.740 0.000 0.000 2.338 53 C HN 0.496 nan 8.230 nan 0.000 0.521 54 P HA 0.171 nan 4.420 nan 0.000 0.270 54 P C 0.412 177.711 177.300 -0.001 0.000 1.223 54 P CA 0.142 63.239 63.100 -0.005 0.000 0.785 54 P CB 0.681 32.377 31.700 -0.008 0.000 0.923 55 D N -0.288 120.111 120.400 -0.001 0.000 2.178 55 D HA 0.065 4.705 4.640 -0.002 0.000 0.202 55 D C 0.713 177.018 176.300 0.008 0.000 0.974 55 D CA 1.372 55.376 54.000 0.005 0.000 0.841 55 D CB 0.125 40.930 40.800 0.009 0.000 0.953 55 D HN 0.479 nan 8.370 nan 0.000 0.478 56 A N -0.261 122.562 122.820 0.005 0.000 2.586 56 A HA 0.493 4.812 4.320 -0.002 0.000 0.290 56 A C -0.476 177.109 177.584 0.002 0.000 1.086 56 A CA -0.502 51.540 52.037 0.009 0.000 0.665 56 A CB 0.950 19.962 19.000 0.020 0.000 1.279 56 A HN 0.023 nan 8.150 nan 0.000 0.423 57 S N -0.082 115.621 115.700 0.005 0.000 2.593 57 S HA 0.339 4.808 4.470 -0.002 0.000 0.269 57 S C 1.037 175.637 174.600 0.000 0.000 1.334 57 S CA 0.124 58.325 58.200 0.001 0.000 1.015 57 S CB 0.685 63.887 63.200 0.004 0.000 0.912 57 S HN 1.666 nan 8.310 nan 0.000 0.541 58 L N 1.252 122.470 121.223 -0.007 0.000 2.079 58 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 58 L C 2.546 179.418 176.870 0.004 0.000 1.081 58 L CA 2.188 57.022 54.840 -0.011 0.000 0.752 58 L CB -1.090 40.957 42.059 -0.019 0.000 0.896 58 L HN 1.024 nan 8.230 nan 0.000 0.433 59 E N -0.816 119.388 120.200 0.006 0.000 2.058 59 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 59 E C 1.640 178.253 176.600 0.021 0.000 0.997 59 E CA 1.695 58.101 56.400 0.011 0.000 0.801 59 E CB 0.001 29.706 29.700 0.007 0.000 0.746 59 E HN 0.551 nan 8.360 nan 0.000 0.450 60 D N -0.293 120.120 120.400 0.022 0.000 2.123 60 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 60 D C 1.766 178.098 176.300 0.054 0.000 0.976 60 D CA 1.226 55.244 54.000 0.030 0.000 0.831 60 D CB -0.300 40.514 40.800 0.024 0.000 0.974 60 D HN 0.281 nan 8.370 nan 0.000 0.469 61 A N 0.946 123.803 122.820 0.061 0.000 1.972 61 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 61 A C 2.051 179.754 177.584 0.198 0.000 1.169 61 A CA 1.648 53.758 52.037 0.121 0.000 0.635 61 A CB -0.481 18.550 19.000 0.052 0.000 0.810 61 A HN 0.186 nan 8.150 nan 0.000 0.446 62 K N 0.204 120.676 120.400 0.120 0.000 2.097 62 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 62 K C 1.700 178.363 176.600 0.105 0.000 1.049 62 K CA 1.684 58.051 56.287 0.133 0.000 0.933 62 K CB -0.161 32.377 32.500 0.063 0.000 0.717 62 K HN 0.452 nan 8.250 nan 0.000 0.442 63 K N 0.159 120.599 120.400 0.067 0.000 2.365 63 K HA -0.050 4.269 4.320 -0.002 0.000 0.199 63 K C 0.942 177.550 176.600 0.013 0.000 1.045 63 K CA 0.733 57.039 56.287 0.031 0.000 0.962 63 K CB 0.250 32.763 32.500 0.022 0.000 0.759 63 K HN 0.178 nan 8.250 nan 0.000 0.469 64 E N 0.499 120.718 120.200 0.032 0.000 2.465 64 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 64 E C 0.844 177.317 176.600 -0.211 0.000 1.028 64 E CA -0.026 56.353 56.400 -0.034 0.000 0.899 64 E CB 0.643 30.355 29.700 0.020 0.000 1.032 64 E HN 0.270 nan 8.360 nan 0.000 0.468 65 G N 2.705 111.381 108.800 -0.206 0.000 2.508 65 G HA2 0.305 4.264 3.960 -0.002 0.000 0.278 65 G HA3 0.305 4.264 3.960 -0.002 0.000 0.278 65 G C -1.954 172.774 174.900 -0.287 0.000 1.389 65 G CA -0.651 44.159 45.100 -0.483 0.000 1.050 65 G HN 0.009 nan 8.290 nan 0.000 0.522 66 P HA 0.347 nan 4.420 nan 0.000 0.276 66 P C -1.558 175.525 177.300 -0.362 0.000 1.261 66 P CA -0.321 62.672 63.100 -0.179 0.000 0.800 66 P CB 0.744 32.414 31.700 -0.049 0.000 1.066 67 Y N -1.052 119.242 120.300 -0.009 0.000 2.446 67 Y HA 0.188 4.737 4.550 -0.001 0.000 0.338 67 Y C 1.689 177.583 175.900 -0.010 0.000 1.055 67 Y CA -0.303 57.791 58.100 -0.010 0.000 1.101 67 Y CB 1.109 39.564 38.460 -0.009 0.000 1.221 67 Y HN 0.299 nan 8.280 nan 0.000 0.460 68 D N 0.642 121.119 120.400 0.129 0.000 2.224 68 D HA -0.043 4.596 4.640 -0.002 0.000 0.205 68 D C -0.271 176.067 176.300 0.063 0.000 0.965 68 D CA 1.255 55.296 54.000 0.067 0.000 0.852 68 D CB 0.691 41.514 40.800 0.038 0.000 0.947 68 D HN 0.183 nan 8.370 nan 0.000 0.494 69 V N 0.599 120.563 119.914 0.084 0.000 2.932 69 V HA 0.273 4.392 4.120 -0.002 0.000 0.307 69 V C -1.409 174.701 176.094 0.027 0.000 1.147 69 V CA -0.717 61.605 62.300 0.037 0.000 0.951 69 V CB 2.626 34.443 31.823 -0.009 0.000 1.031 69 V HN -0.263 nan 8.190 nan 0.000 0.426 70 V N 6.542 126.461 119.914 0.009 0.000 2.384 70 V HA 0.564 4.683 4.120 -0.002 0.000 0.287 70 V C -0.304 175.788 176.094 -0.003 0.000 1.020 70 V CA -0.510 61.772 62.300 -0.029 0.000 0.850 70 V CB 1.670 33.483 31.823 -0.017 0.000 0.987 70 V HN 0.651 nan 8.190 nan 0.000 0.436 71 V N 6.577 126.484 119.914 -0.013 0.000 2.417 71 V HA 0.485 4.604 4.120 -0.002 0.000 0.291 71 V C -0.239 175.887 176.094 0.053 0.000 1.024 71 V CA -0.520 61.811 62.300 0.051 0.000 0.861 71 V CB 1.732 33.580 31.823 0.042 0.000 0.985 71 V HN 0.646 nan 8.190 nan 0.000 0.436 72 L N 7.207 128.485 121.223 0.090 0.000 2.295 72 L HA 0.465 4.804 4.340 -0.002 0.000 0.281 72 L C -2.453 174.439 176.870 0.038 0.000 1.018 72 L CA -1.706 53.165 54.840 0.052 0.000 0.841 72 L CB 1.727 43.814 42.059 0.047 0.000 1.218 72 L HN 0.411 nan 8.230 nan 0.000 0.424 73 P HA 0.119 nan 4.420 nan 0.000 0.271 73 P C 0.236 177.507 177.300 -0.048 0.000 1.233 73 P CA -0.156 62.932 63.100 -0.021 0.000 0.789 73 P CB 0.818 32.510 31.700 -0.014 0.000 0.951 74 G N -0.847 107.906 108.800 -0.078 0.000 2.630 74 G HA2 0.550 4.509 3.960 -0.002 0.000 0.223 74 G HA3 0.550 4.509 3.960 -0.002 0.000 0.223 74 G C -0.123 174.741 174.900 -0.060 0.000 1.434 74 G CA -0.499 44.557 45.100 -0.073 0.000 1.057 74 G HN 0.835 nan 8.290 nan 0.000 0.570 75 G N -1.084 107.674 108.800 -0.070 0.000 3.322 75 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.686 75 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.686 75 G C 0.414 175.279 174.900 -0.058 0.000 1.015 75 G CA 0.253 45.314 45.100 -0.065 0.000 0.826 75 G HN 0.560 nan 8.290 nan 0.000 0.538 76 N N 0.586 119.247 118.700 -0.065 0.000 2.069 76 N HA -0.101 4.638 4.740 -0.002 0.000 0.191 76 N C 2.505 177.993 175.510 -0.036 0.000 1.031 76 N CA 1.608 54.627 53.050 -0.052 0.000 0.852 76 N CB -0.167 38.286 38.487 -0.057 0.000 1.018 76 N HN 0.499 nan 8.380 nan 0.000 0.423 77 L N 0.382 121.585 121.223 -0.033 0.000 2.109 77 L HA 0.053 4.392 4.340 -0.002 0.000 0.207 77 L C 2.376 179.235 176.870 -0.018 0.000 1.086 77 L CA 1.264 56.090 54.840 -0.023 0.000 0.760 77 L CB -1.135 40.912 42.059 -0.021 0.000 0.910 77 L HN 0.156 nan 8.230 nan 0.000 0.437 78 G N -0.927 107.861 108.800 -0.021 0.000 2.418 78 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 78 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 78 G C 1.726 176.620 174.900 -0.009 0.000 1.158 78 G CA 0.810 45.901 45.100 -0.015 0.000 0.771 78 G HN 0.471 nan 8.290 nan 0.000 0.545 79 A N 0.168 122.978 122.820 -0.016 0.000 1.933 79 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 79 A C 2.302 179.882 177.584 -0.007 0.000 1.175 79 A CA 2.244 54.275 52.037 -0.010 0.000 0.628 79 A CB -0.440 18.548 19.000 -0.020 0.000 0.814 79 A HN 0.421 nan 8.150 nan 0.000 0.444 80 Q N 0.463 120.256 119.800 -0.012 0.000 2.050 80 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 80 Q C 1.838 177.839 176.000 0.000 0.000 0.980 80 Q CA 2.092 57.888 55.803 -0.012 0.000 0.840 80 Q CB -0.310 28.421 28.738 -0.013 0.000 0.898 80 Q HN 0.657 nan 8.270 nan 0.000 0.424 81 N N -0.216 118.487 118.700 0.005 0.000 2.120 81 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 81 N C 1.729 177.262 175.510 0.039 0.000 1.024 81 N CA 1.308 54.368 53.050 0.017 0.000 0.852 81 N CB -0.260 38.233 38.487 0.010 0.000 1.003 81 N HN 0.307 nan 8.380 nan 0.000 0.424 82 L N 0.554 121.804 121.223 0.044 0.000 2.046 82 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 82 L C 2.190 179.167 176.870 0.179 0.000 1.077 82 L CA 0.917 55.812 54.840 0.091 0.000 0.747 82 L CB -0.415 41.688 42.059 0.074 0.000 0.896 82 L HN 0.069 nan 8.230 nan 0.000 0.432 83 S N -0.641 115.091 115.700 0.052 0.000 2.423 83 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 83 S C 1.652 176.215 174.600 -0.062 0.000 1.014 83 S CA 1.023 59.155 58.200 -0.113 0.000 0.965 83 S CB -0.135 62.989 63.200 -0.127 0.000 0.785 83 S HN 0.462 nan 8.310 nan 0.000 0.495 84 E N 0.764 120.990 120.200 0.044 0.000 2.474 84 E HA 0.119 4.468 4.350 -0.002 0.000 0.194 84 E C 0.293 176.958 176.600 0.108 0.000 1.041 84 E CA -0.151 56.284 56.400 0.058 0.000 0.874 84 E CB 0.343 30.061 29.700 0.029 0.000 0.914 84 E HN 0.172 nan 8.360 nan 0.000 0.498 85 S N 0.086 115.881 115.700 0.158 0.000 2.452 85 S HA 0.373 4.842 4.470 -0.002 0.000 0.284 85 S C 0.940 175.585 174.600 0.075 0.000 1.171 85 S CA -0.225 58.034 58.200 0.098 0.000 1.064 85 S CB 1.345 64.585 63.200 0.066 0.000 0.967 85 S HN 0.215 nan 8.310 nan 0.000 0.484 86 A N 5.225 128.067 122.820 0.036 0.000 1.972 86 A HA 0.130 4.449 4.320 -0.002 0.000 0.219 86 A C 2.298 179.844 177.584 -0.063 0.000 1.169 86 A CA 1.683 53.715 52.037 -0.008 0.000 0.635 86 A CB -1.126 17.876 19.000 0.004 0.000 0.810 86 A HN 1.167 nan 8.150 nan 0.000 0.446 87 A N -0.495 122.298 122.820 -0.045 0.000 1.902 87 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 87 A C 2.204 179.730 177.584 -0.097 0.000 1.181 87 A CA 1.747 53.752 52.037 -0.054 0.000 0.623 87 A CB -0.887 18.096 19.000 -0.028 0.000 0.818 87 A HN 0.380 nan 8.150 nan 0.000 0.443 88 V N 0.300 120.145 119.914 -0.116 0.000 2.343 88 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 88 V C 2.509 178.365 176.094 -0.396 0.000 1.051 88 V CA 2.344 64.540 62.300 -0.174 0.000 1.036 88 V CB -0.690 31.091 31.823 -0.068 0.000 0.654 88 V HN 0.684 nan 8.190 nan 0.000 0.451 89 K N 0.271 120.268 120.400 -0.671 0.000 2.044 89 K HA -0.301 4.018 4.320 -0.002 0.000 0.210 89 K C 2.268 178.693 176.600 -0.290 0.000 1.049 89 K CA 2.328 58.175 56.287 -0.734 0.000 0.927 89 K CB -0.209 32.026 32.500 -0.442 0.000 0.713 89 K HN 0.620 nan 8.250 nan 0.000 0.443 90 E N 0.480 120.571 120.200 -0.182 0.000 2.051 90 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 90 E C 2.056 178.610 176.600 -0.077 0.000 0.991 90 E CA 1.416 57.757 56.400 -0.098 0.000 0.799 90 E CB -0.118 29.543 29.700 -0.064 0.000 0.748 90 E HN 0.389 nan 8.360 nan 0.000 0.449 91 I N 0.884 121.406 120.570 -0.080 0.000 2.179 91 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 91 I C 2.436 178.529 176.117 -0.039 0.000 1.088 91 I CA 0.988 62.264 61.300 -0.041 0.000 1.357 91 I CB -0.170 37.807 38.000 -0.039 0.000 1.051 91 I HN 0.224 nan 8.210 nan 0.000 0.409 92 L N 0.155 121.335 121.223 -0.071 0.000 2.093 92 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 92 L C 2.535 179.387 176.870 -0.030 0.000 1.085 92 L CA 1.336 56.153 54.840 -0.038 0.000 0.755 92 L CB -0.541 41.498 42.059 -0.034 0.000 0.904 92 L HN 0.154 nan 8.230 nan 0.000 0.435 93 K N 0.156 120.523 120.400 -0.054 0.000 2.057 93 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 93 K C 2.008 178.593 176.600 -0.025 0.000 1.049 93 K CA 1.458 57.719 56.287 -0.043 0.000 0.931 93 K CB -0.077 32.390 32.500 -0.055 0.000 0.714 93 K HN 0.351 nan 8.250 nan 0.000 0.440 94 E N 0.496 120.683 120.200 -0.021 0.000 2.106 94 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 94 E C 2.141 178.744 176.600 0.004 0.000 0.984 94 E CA 1.007 57.402 56.400 -0.008 0.000 0.806 94 E CB 0.058 29.756 29.700 -0.002 0.000 0.750 94 E HN 0.186 nan 8.360 nan 0.000 0.458 95 Q N 1.187 120.993 119.800 0.011 0.000 2.084 95 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 95 Q C 1.801 177.813 176.000 0.019 0.000 0.978 95 Q CA 1.472 57.289 55.803 0.024 0.000 0.844 95 Q CB 0.070 28.828 28.738 0.033 0.000 0.898 95 Q HN 0.217 nan 8.270 nan 0.000 0.426 96 E N -0.374 119.833 120.200 0.012 0.000 2.051 96 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 96 E C 1.710 178.314 176.600 0.006 0.000 0.991 96 E CA 1.105 57.513 56.400 0.013 0.000 0.799 96 E CB -0.097 29.607 29.700 0.007 0.000 0.748 96 E HN 0.445 nan 8.360 nan 0.000 0.449 97 N N 0.886 119.586 118.700 -0.001 0.000 2.205 97 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 97 N C 1.665 177.176 175.510 0.001 0.000 1.015 97 N CA 1.222 54.270 53.050 -0.003 0.000 0.862 97 N CB -0.302 38.180 38.487 -0.009 0.000 0.986 97 N HN 0.315 nan 8.380 nan 0.000 0.429 98 R N 0.799 121.302 120.500 0.005 0.000 2.317 98 R HA 0.226 4.566 4.340 -0.002 0.000 0.208 98 R C -0.210 176.095 176.300 0.008 0.000 0.914 98 R CA -0.052 56.051 56.100 0.005 0.000 1.060 98 R CB -0.021 30.282 30.300 0.005 0.000 1.015 98 R HN -0.118 nan 8.270 nan 0.000 0.498 99 K N 0.046 120.453 120.400 0.012 0.000 3.161 99 K HA -0.127 4.192 4.320 -0.002 0.000 0.270 99 K C -0.153 176.457 176.600 0.017 0.000 1.115 99 K CA 0.538 56.834 56.287 0.015 0.000 0.789 99 K CB -1.716 30.791 32.500 0.012 0.000 1.256 99 K HN 0.611 nan 8.250 nan 0.000 0.492 100 G N 0.477 109.290 108.800 0.022 0.000 2.410 100 G HA2 0.558 4.517 3.960 -0.002 0.000 0.330 100 G HA3 0.558 4.517 3.960 -0.002 0.000 0.330 100 G C -0.487 174.431 174.900 0.029 0.000 1.142 100 G CA -0.900 44.216 45.100 0.027 0.000 0.902 100 G HN 0.123 nan 8.290 nan 0.000 0.491 101 L N 0.843 122.082 121.223 0.026 0.000 2.453 101 L HA 0.457 4.796 4.340 -0.002 0.000 0.272 101 L C -0.168 176.719 176.870 0.030 0.000 1.182 101 L CA 0.206 55.060 54.840 0.023 0.000 0.858 101 L CB 0.360 42.424 42.059 0.008 0.000 1.120 101 L HN 0.337 nan 8.230 nan 0.000 0.474 102 I N 4.821 125.414 120.570 0.038 0.000 2.465 102 I HA 0.632 4.801 4.170 -0.002 0.000 0.291 102 I C -0.463 175.695 176.117 0.068 0.000 1.014 102 I CA -0.586 60.744 61.300 0.050 0.000 1.093 102 I CB 1.795 39.830 38.000 0.059 0.000 1.267 102 I HN 0.745 nan 8.210 nan 0.000 0.431 103 A N 5.045 127.919 122.820 0.089 0.000 2.356 103 A HA 0.952 5.271 4.320 -0.002 0.000 0.310 103 A C -0.922 176.849 177.584 0.313 0.000 1.075 103 A CA -0.493 51.655 52.037 0.185 0.000 0.746 103 A CB 1.540 20.546 19.000 0.010 0.000 1.221 103 A HN 0.811 nan 8.150 nan 0.000 0.443 104 A N 2.176 125.188 122.820 0.320 0.000 2.455 104 A HA 0.762 5.081 4.320 -0.002 0.000 0.300 104 A C -1.070 176.406 177.584 -0.180 0.000 1.040 104 A CA -0.315 51.785 52.037 0.103 0.000 0.697 104 A CB 0.980 20.003 19.000 0.038 0.000 1.265 104 A HN 1.410 nan 8.150 nan 0.000 0.407 105 I N 1.991 122.321 120.570 -0.401 0.000 2.509 105 I HA 0.552 4.721 4.170 -0.002 0.000 0.293 105 I C 0.667 176.619 176.117 -0.276 0.000 1.020 105 I CA 0.191 61.125 61.300 -0.609 0.000 1.088 105 I CB 1.417 38.710 38.000 -1.178 0.000 1.267 105 I HN 1.452 nan 8.210 nan 0.000 0.430 106 C N 4.364 123.557 119.300 -0.178 0.000 5.815 106 C HA -0.298 4.161 4.460 -0.002 0.000 0.324 106 C C 2.083 177.071 174.990 -0.003 0.000 2.404 106 C CA 0.956 59.951 59.018 -0.038 0.000 2.172 106 C CB -1.747 25.969 27.740 -0.040 0.000 3.235 106 C HN 1.051 nan 8.230 nan 0.000 0.309 107 A N 1.123 123.921 122.820 -0.037 0.000 2.218 107 A HA 0.442 4.761 4.320 -0.002 0.000 0.209 107 A C 2.176 179.739 177.584 -0.035 0.000 1.168 107 A CA 1.961 53.981 52.037 -0.028 0.000 0.804 107 A CB -0.984 17.992 19.000 -0.041 0.000 0.834 107 A HN 2.094 nan 8.150 nan 0.000 0.482 108 G N 1.433 110.201 108.800 -0.054 0.000 2.505 108 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 108 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 108 G C -0.325 174.560 174.900 -0.026 0.000 1.145 108 G CA 1.410 46.485 45.100 -0.042 0.000 0.761 108 G HN 0.511 nan 8.290 nan 0.000 0.571 109 P HA -0.056 nan 4.420 nan 0.000 0.222 109 P C 2.143 179.417 177.300 -0.043 0.000 1.147 109 P CA 1.816 64.882 63.100 -0.057 0.000 0.790 109 P CB -0.315 31.323 31.700 -0.104 0.000 0.780 110 T N -3.282 111.261 114.554 -0.019 0.000 2.929 110 T HA -0.053 4.296 4.350 -0.002 0.000 0.271 110 T C 1.811 176.518 174.700 0.011 0.000 1.085 110 T CA 1.056 63.160 62.100 0.006 0.000 1.125 110 T CB -0.942 67.930 68.868 0.006 0.000 0.874 110 T HN 0.014 nan 8.240 nan 0.000 0.494 111 A N 1.503 124.328 122.820 0.009 0.000 2.015 111 A HA 0.243 4.562 4.320 -0.002 0.000 0.219 111 A C 2.367 179.992 177.584 0.069 0.000 1.163 111 A CA 0.915 52.957 52.037 0.007 0.000 0.646 111 A CB -0.720 18.321 19.000 0.069 0.000 0.806 111 A HN 0.570 nan 8.150 nan 0.000 0.448 112 L N -1.040 120.246 121.223 0.107 0.000 2.046 112 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 112 L C 2.538 179.583 176.870 0.291 0.000 1.077 112 L CA 1.173 56.124 54.840 0.185 0.000 0.747 112 L CB -0.689 41.459 42.059 0.149 0.000 0.896 112 L HN 0.455 nan 8.230 nan 0.000 0.432 113 L N 0.633 122.045 121.223 0.315 0.000 2.012 113 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 113 L C 2.684 179.692 176.870 0.230 0.000 1.073 113 L CA 2.099 57.214 54.840 0.458 0.000 0.748 113 L CB -0.814 41.464 42.059 0.364 0.000 0.891 113 L HN 0.153 nan 8.230 nan 0.000 0.431 114 A N -1.543 121.290 122.820 0.022 0.000 1.940 114 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 114 A C 1.888 179.344 177.584 -0.213 0.000 1.176 114 A CA 1.896 53.834 52.037 -0.165 0.000 0.631 114 A CB -0.868 17.904 19.000 -0.380 0.000 0.814 114 A HN 0.723 nan 8.150 nan 0.000 0.446 115 H N -0.816 118.279 119.070 0.042 0.000 2.549 115 H HA 0.213 4.768 4.556 -0.001 0.000 0.279 115 H C -0.264 174.998 175.328 -0.111 0.000 1.018 115 H CA 0.461 56.497 56.048 -0.020 0.000 1.175 115 H CB -0.061 29.697 29.762 -0.008 0.000 1.485 115 H HN 0.664 nan 8.280 nan 0.000 0.543 116 E N 0.692 120.834 120.200 -0.097 0.000 2.389 116 E HA -0.155 4.194 4.350 -0.002 0.000 0.243 116 E C -0.538 175.688 176.600 -0.623 0.000 1.154 116 E CA 0.099 56.109 56.400 -0.651 0.000 0.723 116 E CB -1.097 28.214 29.700 -0.648 0.000 1.261 116 E HN 0.292 nan 8.360 nan 0.000 0.390 117 I N 0.378 120.844 120.570 -0.174 0.000 2.359 117 I HA 0.267 4.436 4.170 -0.002 0.000 0.294 117 I C 1.635 177.860 176.117 0.181 0.000 0.987 117 I CA 0.878 62.170 61.300 -0.013 0.000 1.225 117 I CB 0.829 38.886 38.000 0.095 0.000 1.366 117 I HN 0.377 nan 8.210 nan 0.000 0.466 118 G N 5.272 114.150 108.800 0.130 0.000 2.160 118 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.251 118 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.251 118 G C 0.171 175.314 174.900 0.405 0.000 1.008 118 G CA -0.449 44.817 45.100 0.276 0.000 0.724 118 G HN 0.379 nan 8.290 nan 0.000 0.514 119 F N 0.373 120.297 119.950 -0.044 0.000 2.602 119 F HA 0.407 4.933 4.527 -0.001 0.000 0.367 119 F C 1.791 177.537 175.800 -0.090 0.000 1.126 119 F CA 0.985 58.818 58.000 -0.278 0.000 1.321 119 F CB 0.620 39.462 39.000 -0.263 0.000 1.094 119 F HN 0.973 nan 8.300 nan 0.000 0.594 120 G N 1.733 110.562 108.800 0.049 0.000 2.175 120 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 120 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 120 G C 0.265 175.243 174.900 0.130 0.000 0.982 120 G CA 0.126 45.272 45.100 0.078 0.000 0.641 120 G HN 0.690 nan 8.290 nan 0.000 0.527 121 S N 0.075 115.911 115.700 0.227 0.000 2.601 121 S HA 0.513 4.982 4.470 -0.002 0.000 0.271 121 S C 0.365 175.099 174.600 0.223 0.000 1.305 121 S CA -0.335 58.002 58.200 0.227 0.000 1.022 121 S CB 1.703 65.067 63.200 0.275 0.000 0.940 121 S HN 0.483 nan 8.310 nan 0.000 0.525 122 K N 1.841 122.316 120.400 0.126 0.000 2.322 122 K HA 0.425 4.744 4.320 -0.002 0.000 0.283 122 K C -0.580 176.035 176.600 0.024 0.000 1.042 122 K CA -0.354 55.975 56.287 0.071 0.000 0.958 122 K CB 0.242 32.760 32.500 0.030 0.000 0.984 122 K HN 0.480 nan 8.250 nan 0.000 0.473 123 V N -0.330 119.556 119.914 -0.046 0.000 3.114 123 V HA 0.651 4.770 4.120 -0.002 0.000 0.308 123 V C -0.686 175.203 176.094 -0.342 0.000 1.168 123 V CA -0.787 61.426 62.300 -0.145 0.000 1.015 123 V CB 1.776 33.479 31.823 -0.201 0.000 1.050 123 V HN 0.756 nan 8.190 nan 0.000 0.433 124 T N 1.235 115.590 114.554 -0.331 0.000 2.907 124 T HA 0.928 5.277 4.350 -0.002 0.000 0.290 124 T C -0.297 174.281 174.700 -0.204 0.000 1.066 124 T CA 0.494 62.299 62.100 -0.491 0.000 1.012 124 T CB 1.849 70.493 68.868 -0.373 0.000 1.184 124 T HN 1.764 nan 8.240 nan 0.000 0.522 125 T N -0.733 113.789 114.554 -0.053 0.000 2.731 125 T HA 0.427 4.776 4.350 -0.002 0.000 0.300 125 T C -0.633 174.125 174.700 0.097 0.000 1.283 125 T CA -0.809 61.330 62.100 0.066 0.000 1.005 125 T CB 0.682 69.653 68.868 0.171 0.000 1.420 125 T HN 0.722 nan 8.240 nan 0.000 0.503 126 H N 1.426 120.503 119.070 0.012 0.000 2.972 126 H HA 0.140 4.695 4.556 -0.002 0.000 0.343 126 H C -1.750 173.616 175.328 0.064 0.000 1.054 126 H CA -0.695 55.363 56.048 0.017 0.000 1.412 126 H CB 1.224 30.977 29.762 -0.014 0.000 1.385 126 H HN 0.307 nan 8.280 nan 0.000 0.600 127 P HA -0.165 nan 4.420 nan 0.000 0.216 127 P C 1.644 179.007 177.300 0.105 0.000 1.150 127 P CA 1.300 64.384 63.100 -0.027 0.000 0.843 127 P CB 0.130 31.749 31.700 -0.135 0.000 0.787 128 L N -1.997 119.440 121.223 0.357 0.000 2.465 128 L HA 0.015 4.354 4.340 -0.002 0.000 0.224 128 L C 2.070 178.996 176.870 0.094 0.000 1.145 128 L CA 0.787 55.742 54.840 0.193 0.000 0.834 128 L CB -0.653 41.502 42.059 0.161 0.000 0.944 128 L HN -0.049 nan 8.230 nan 0.000 0.451 129 A N -0.598 122.292 122.820 0.117 0.000 2.308 129 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 129 A C 2.226 179.819 177.584 0.016 0.000 1.216 129 A CA 0.067 52.137 52.037 0.054 0.000 0.864 129 A CB -0.079 18.962 19.000 0.069 0.000 0.902 129 A HN 0.237 nan 8.150 nan 0.000 0.499 130 K N 0.584 120.956 120.400 -0.046 0.000 2.009 130 K HA -0.234 4.085 4.320 -0.002 0.000 0.210 130 K C 1.020 177.498 176.600 -0.204 0.000 1.049 130 K CA 2.042 58.169 56.287 -0.266 0.000 0.929 130 K CB -0.190 31.956 32.500 -0.592 0.000 0.714 130 K HN 0.315 nan 8.250 nan 0.000 0.440 131 D N 0.491 120.808 120.400 -0.138 0.000 2.117 131 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 131 D C 1.806 178.076 176.300 -0.049 0.000 0.987 131 D CA 1.121 55.063 54.000 -0.098 0.000 0.829 131 D CB -0.081 40.676 40.800 -0.072 0.000 0.961 131 D HN 0.318 nan 8.370 nan 0.000 0.460 132 K N -0.011 120.373 120.400 -0.026 0.000 2.026 132 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 132 K C 2.051 178.671 176.600 0.033 0.000 1.048 132 K CA 1.079 57.369 56.287 0.004 0.000 0.929 132 K CB -0.134 32.369 32.500 0.005 0.000 0.713 132 K HN -0.062 nan 8.250 nan 0.000 0.439 133 M N 0.350 119.971 119.600 0.035 0.000 2.149 133 M HA -0.080 4.399 4.480 -0.002 0.000 0.261 133 M C 1.438 177.826 176.300 0.147 0.000 1.064 133 M CA 1.487 56.836 55.300 0.082 0.000 1.102 133 M CB 0.059 32.701 32.600 0.069 0.000 1.369 133 M HN 0.171 nan 8.290 nan 0.000 0.408 134 M N -0.035 119.602 119.600 0.062 0.000 2.561 134 M HA 0.125 4.604 4.480 -0.002 0.000 0.238 134 M C 0.323 176.626 176.300 0.005 0.000 1.131 134 M CA 0.038 55.366 55.300 0.047 0.000 1.046 134 M CB -1.635 30.939 32.600 -0.043 0.000 1.532 134 M HN 0.196 nan 8.290 nan 0.000 0.497 135 N N 1.738 120.453 118.700 0.025 0.000 2.434 135 N HA 0.103 4.843 4.740 -0.002 0.000 0.268 135 N C 1.165 176.662 175.510 -0.021 0.000 1.256 135 N CA 1.592 54.645 53.050 0.004 0.000 0.914 135 N CB 0.357 38.864 38.487 0.033 0.000 1.088 135 N HN 0.568 nan 8.380 nan 0.000 0.478 136 G N 2.382 111.107 108.800 -0.126 0.000 2.213 136 G HA2 -0.203 3.757 3.960 -0.002 0.000 0.236 136 G HA3 -0.203 3.757 3.960 -0.002 0.000 0.236 136 G C 0.752 175.295 174.900 -0.594 0.000 0.991 136 G CA 0.272 45.167 45.100 -0.342 0.000 0.629 136 G HN 1.536 nan 8.290 nan 0.000 0.517 137 G N -0.420 108.160 108.800 -0.367 0.000 2.221 137 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 137 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 137 G C 0.608 175.251 174.900 -0.427 0.000 1.041 137 G CA 1.248 46.165 45.100 -0.304 0.000 0.807 137 G HN 0.991 nan 8.290 nan 0.000 0.502 138 H N -1.716 117.107 119.070 -0.411 0.000 2.548 138 H HA 0.200 4.755 4.556 -0.001 0.000 0.268 138 H C 0.674 175.520 175.328 -0.804 0.000 0.975 138 H CA 1.032 56.577 56.048 -0.839 0.000 1.195 138 H CB 0.348 29.011 29.762 -1.832 0.000 1.397 138 H HN 0.642 nan 8.280 nan 0.000 0.572 139 Y N -0.558 119.697 120.300 -0.075 0.000 2.602 139 Y HA 0.328 4.877 4.550 -0.002 0.000 0.342 139 Y C 0.373 176.291 175.900 0.030 0.000 1.029 139 Y CA -1.017 57.093 58.100 0.016 0.000 1.080 139 Y CB 1.431 39.930 38.460 0.066 0.000 1.284 139 Y HN -0.308 nan 8.280 nan 0.000 0.485 140 T N 1.224 115.913 114.554 0.225 0.000 2.771 140 T HA 0.235 4.584 4.350 -0.002 0.000 0.281 140 T C -1.311 173.491 174.700 0.170 0.000 0.982 140 T CA -0.480 61.713 62.100 0.154 0.000 0.978 140 T CB 0.142 69.066 68.868 0.094 0.000 0.930 140 T HN 0.378 nan 8.240 nan 0.000 0.447 141 Y N 2.287 122.614 120.300 0.044 0.000 2.301 141 Y HA 0.499 5.048 4.550 -0.002 0.000 0.325 141 Y C 0.528 176.437 175.900 0.014 0.000 1.203 141 Y CA -0.011 58.102 58.100 0.023 0.000 1.255 141 Y CB 1.055 39.521 38.460 0.011 0.000 1.232 141 Y HN 0.588 nan 8.280 nan 0.000 0.501 142 S N 2.967 118.343 115.700 -0.540 0.000 2.542 142 S HA 0.360 4.829 4.470 -0.002 0.000 0.293 142 S C -0.266 174.078 174.600 -0.428 0.000 1.089 142 S CA -0.668 57.332 58.200 -0.333 0.000 0.961 142 S CB 1.169 64.219 63.200 -0.249 0.000 1.062 142 S HN 0.827 nan 8.310 nan 0.000 0.483 143 E N 1.649 121.763 120.200 -0.144 0.000 2.476 143 E HA 0.147 4.496 4.350 -0.002 0.000 0.196 143 E C -0.294 176.260 176.600 -0.077 0.000 1.029 143 E CA -0.279 56.077 56.400 -0.074 0.000 0.896 143 E CB 0.181 29.893 29.700 0.019 0.000 1.012 143 E HN 0.485 nan 8.360 nan 0.000 0.475 144 N N 1.370 120.015 118.700 -0.092 0.000 2.441 144 N HA 0.007 4.747 4.740 -0.002 0.000 0.251 144 N C 0.941 176.415 175.510 -0.059 0.000 1.242 144 N CA 0.308 53.323 53.050 -0.058 0.000 0.898 144 N CB 0.681 39.139 38.487 -0.048 0.000 1.100 144 N HN 0.119 nan 8.380 nan 0.000 0.443 145 R N 0.282 120.765 120.500 -0.028 0.000 2.092 145 R HA 0.032 4.371 4.340 -0.002 0.000 0.231 145 R C 0.020 176.320 176.300 -0.001 0.000 1.119 145 R CA 0.821 56.911 56.100 -0.017 0.000 0.970 145 R CB 0.207 30.511 30.300 0.007 0.000 0.864 145 R HN 0.273 nan 8.270 nan 0.000 0.440 146 V N 0.735 120.658 119.914 0.015 0.000 2.638 146 V HA 0.242 4.361 4.120 -0.002 0.000 0.306 146 V C -1.017 175.086 176.094 0.015 0.000 1.052 146 V CA -0.911 61.418 62.300 0.048 0.000 0.885 146 V CB 2.070 33.948 31.823 0.092 0.000 0.999 146 V HN -0.010 nan 8.190 nan 0.000 0.424 147 E N 3.378 123.584 120.200 0.010 0.000 2.210 147 E HA 0.575 4.924 4.350 -0.002 0.000 0.266 147 E C -0.994 175.618 176.600 0.020 0.000 0.883 147 E CA -0.631 55.763 56.400 -0.010 0.000 0.761 147 E CB 1.809 31.471 29.700 -0.063 0.000 1.156 147 E HN 0.604 nan 8.360 nan 0.000 0.412 148 K N 3.540 123.951 120.400 0.019 0.000 2.545 148 K HA 0.315 4.634 4.320 -0.002 0.000 0.252 148 K C -1.583 175.033 176.600 0.026 0.000 0.948 148 K CA -0.631 55.672 56.287 0.027 0.000 0.827 148 K CB 1.016 33.530 32.500 0.023 0.000 1.128 148 K HN 0.394 nan 8.250 nan 0.000 0.429 149 D N 3.841 124.263 120.400 0.037 0.000 2.462 149 D HA 0.328 4.967 4.640 -0.002 0.000 0.249 149 D C 0.730 177.059 176.300 0.048 0.000 1.117 149 D CA 0.874 54.900 54.000 0.043 0.000 0.900 149 D CB 0.932 41.766 40.800 0.056 0.000 1.039 149 D HN 0.850 nan 8.370 nan 0.000 0.516 150 G N 3.050 111.871 108.800 0.036 0.000 2.602 150 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.310 150 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.310 150 G C 0.860 175.780 174.900 0.034 0.000 1.183 150 G CA 0.469 45.589 45.100 0.034 0.000 0.979 150 G HN 0.524 nan 8.290 nan 0.000 0.545 151 L N 1.141 122.388 121.223 0.041 0.000 2.629 151 L HA 0.374 4.713 4.340 -0.002 0.000 0.230 151 L C 0.249 177.150 176.870 0.051 0.000 1.151 151 L CA -0.138 54.726 54.840 0.039 0.000 0.924 151 L CB -0.013 42.068 42.059 0.036 0.000 1.137 151 L HN 0.226 nan 8.230 nan 0.000 0.457 152 I N 1.626 122.233 120.570 0.062 0.000 2.382 152 I HA 0.271 4.441 4.170 -0.002 0.000 0.285 152 I C -0.691 175.465 176.117 0.065 0.000 1.007 152 I CA -0.486 60.859 61.300 0.074 0.000 1.142 152 I CB 1.855 39.916 38.000 0.103 0.000 1.289 152 I HN -0.089 nan 8.210 nan 0.000 0.453 153 L N 8.331 129.601 121.223 0.078 0.000 2.319 153 L HA 0.656 4.995 4.340 -0.002 0.000 0.281 153 L C 0.054 177.037 176.870 0.189 0.000 1.005 153 L CA 0.208 55.108 54.840 0.101 0.000 0.828 153 L CB 1.532 43.627 42.059 0.061 0.000 1.227 153 L HN 0.733 nan 8.230 nan 0.000 0.415 154 T N 0.990 115.627 114.554 0.139 0.000 2.916 154 T HA 0.889 5.238 4.350 -0.002 0.000 0.292 154 T C -0.399 174.327 174.700 0.045 0.000 1.064 154 T CA -0.689 61.457 62.100 0.077 0.000 1.011 154 T CB 1.806 70.651 68.868 -0.038 0.000 1.152 154 T HN 0.641 nan 8.240 nan 0.000 0.510 155 S N -1.370 114.255 115.700 -0.125 0.000 2.672 155 S HA 0.489 4.958 4.470 -0.002 0.000 0.271 155 S C 0.117 174.602 174.600 -0.191 0.000 1.171 155 S CA -0.865 57.246 58.200 -0.148 0.000 0.817 155 S CB 1.648 64.760 63.200 -0.147 0.000 1.150 155 S HN 0.789 nan 8.310 nan 0.000 0.478 156 R N 0.189 120.609 120.500 -0.133 0.000 2.167 156 R HA 0.399 4.738 4.340 -0.002 0.000 0.201 156 R C 0.950 177.227 176.300 -0.038 0.000 1.024 156 R CA 0.570 56.616 56.100 -0.089 0.000 1.053 156 R CB 0.314 30.557 30.300 -0.095 0.000 0.987 156 R HN 0.677 nan 8.270 nan 0.000 0.493 157 G N -0.363 108.409 108.800 -0.046 0.000 2.430 157 G HA2 0.153 4.112 3.960 -0.002 0.000 0.300 157 G HA3 0.153 4.112 3.960 -0.002 0.000 0.300 157 G C -2.604 172.287 174.900 -0.014 0.000 1.330 157 G CA -0.890 44.231 45.100 0.035 0.000 0.813 157 G HN -0.332 nan 8.290 nan 0.000 0.487 158 P HA -0.062 nan 4.420 nan 0.000 0.216 158 P C 1.944 179.248 177.300 0.008 0.000 1.154 158 P CA 2.211 65.303 63.100 -0.014 0.000 0.865 158 P CB 0.107 31.810 31.700 0.006 0.000 0.789 159 G N -1.598 107.225 108.800 0.038 0.000 2.679 159 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.212 159 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.212 159 G C 1.102 176.049 174.900 0.079 0.000 1.137 159 G CA 1.230 46.371 45.100 0.069 0.000 0.787 159 G HN 0.397 nan 8.290 nan 0.000 0.534 160 T N -3.473 111.108 114.554 0.044 0.000 3.092 160 T HA 0.242 4.591 4.350 -0.002 0.000 0.258 160 T C 2.098 176.846 174.700 0.079 0.000 1.031 160 T CA 0.691 62.827 62.100 0.060 0.000 0.925 160 T CB 0.409 69.288 68.868 0.019 0.000 1.036 160 T HN -0.005 nan 8.240 nan 0.000 0.544 161 S N 1.200 116.911 115.700 0.018 0.000 2.382 161 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 161 S C 1.238 175.834 174.600 -0.006 0.000 1.027 161 S CA 1.100 59.282 58.200 -0.029 0.000 0.991 161 S CB -0.521 62.552 63.200 -0.212 0.000 0.823 161 S HN 0.590 nan 8.310 nan 0.000 0.469 162 F N 1.736 121.744 119.950 0.097 0.000 2.146 162 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 162 F C 2.461 178.308 175.800 0.079 0.000 1.096 162 F CA 1.080 59.125 58.000 0.075 0.000 1.275 162 F CB -0.440 38.587 39.000 0.046 0.000 1.008 162 F HN 0.202 nan 8.300 nan 0.000 0.480 163 E N -0.233 120.122 120.200 0.258 0.000 2.077 163 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 163 E C 1.960 178.663 176.600 0.172 0.000 0.989 163 E CA 1.507 58.011 56.400 0.174 0.000 0.800 163 E CB -0.441 29.341 29.700 0.137 0.000 0.746 163 E HN 0.386 nan 8.360 nan 0.000 0.452 164 F N 1.601 121.565 119.950 0.024 0.000 2.069 164 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 164 F C 2.204 178.006 175.800 0.002 0.000 1.113 164 F CA 1.675 59.675 58.000 -0.001 0.000 1.214 164 F CB -0.573 38.413 39.000 -0.022 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.591 123.402 122.820 -0.016 0.000 1.902 165 A HA -0.134 4.186 4.320 -0.002 0.000 0.217 165 A C 2.312 179.834 177.584 -0.103 0.000 1.181 165 A CA 1.843 53.789 52.037 -0.153 0.000 0.623 165 A CB -1.254 17.734 19.000 -0.019 0.000 0.818 165 A HN 0.522 nan 8.150 nan 0.000 0.443 166 L N -0.927 120.296 121.223 -0.000 0.000 2.201 166 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 166 L C 2.999 179.850 176.870 -0.031 0.000 1.105 166 L CA 0.766 55.610 54.840 0.007 0.000 0.775 166 L CB -0.425 41.667 42.059 0.054 0.000 0.913 166 L HN 0.442 nan 8.230 nan 0.000 0.440 167 A N 0.394 123.183 122.820 -0.051 0.000 1.930 167 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 167 A C 2.198 179.715 177.584 -0.113 0.000 1.175 167 A CA 1.274 53.274 52.037 -0.061 0.000 0.627 167 A CB -0.519 18.461 19.000 -0.032 0.000 0.815 167 A HN 0.333 nan 8.150 nan 0.000 0.443 168 I N -0.443 120.001 120.570 -0.210 0.000 2.179 168 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 168 I C 2.347 178.398 176.117 -0.110 0.000 1.088 168 I CA 1.173 62.351 61.300 -0.203 0.000 1.357 168 I CB -0.444 37.367 38.000 -0.316 0.000 1.051 168 I HN 0.143 nan 8.210 nan 0.000 0.409 169 V N 0.854 120.715 119.914 -0.089 0.000 2.287 169 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 169 V C 2.522 178.596 176.094 -0.033 0.000 1.053 169 V CA 2.350 64.622 62.300 -0.047 0.000 1.027 169 V CB -0.705 31.102 31.823 -0.027 0.000 0.646 169 V HN 0.515 nan 8.190 nan 0.000 0.447 170 E N 0.154 120.335 120.200 -0.032 0.000 2.077 170 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 170 E C 2.213 178.801 176.600 -0.021 0.000 0.989 170 E CA 1.349 57.737 56.400 -0.020 0.000 0.800 170 E CB -0.256 29.436 29.700 -0.015 0.000 0.746 170 E HN 0.570 nan 8.360 nan 0.000 0.452 171 A N 0.319 123.121 122.820 -0.031 0.000 1.933 171 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 171 A C 1.986 179.558 177.584 -0.020 0.000 1.175 171 A CA 1.110 53.132 52.037 -0.025 0.000 0.628 171 A CB -0.292 18.687 19.000 -0.034 0.000 0.814 171 A HN 0.282 nan 8.150 nan 0.000 0.444 172 L N -0.831 120.378 121.223 -0.024 0.000 2.168 172 L HA 0.119 4.458 4.340 -0.002 0.000 0.203 172 L C 1.362 178.226 176.870 -0.011 0.000 1.078 172 L CA 1.441 56.272 54.840 -0.015 0.000 0.780 172 L CB -0.512 41.536 42.059 -0.018 0.000 0.939 172 L HN 0.286 nan 8.230 nan 0.000 0.451 173 N N -0.885 117.807 118.700 -0.012 0.000 2.197 173 N HA 0.352 5.091 4.740 -0.002 0.000 0.201 173 N C 0.455 175.962 175.510 -0.006 0.000 1.148 173 N CA 0.824 53.870 53.050 -0.008 0.000 0.883 173 N CB 1.132 39.615 38.487 -0.007 0.000 1.012 173 N HN 0.236 nan 8.380 nan 0.000 0.507 174 G N 0.856 109.652 108.800 -0.008 0.000 2.662 174 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 174 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 174 G C 0.304 175.202 174.900 -0.005 0.000 1.271 174 G CA -0.435 44.661 45.100 -0.005 0.000 0.816 174 G HN 0.070 nan 8.290 nan 0.000 0.608 175 K N -0.072 120.326 120.400 -0.003 0.000 2.097 175 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 175 K C 2.317 178.916 176.600 -0.001 0.000 1.049 175 K CA 1.846 58.132 56.287 -0.001 0.000 0.933 175 K CB -0.009 32.491 32.500 -0.000 0.000 0.717 175 K HN 0.627 nan 8.250 nan 0.000 0.442 176 E N 0.750 120.949 120.200 -0.001 0.000 2.072 176 E HA -0.148 4.202 4.350 -0.002 0.000 0.191 176 E C 1.852 178.451 176.600 -0.000 0.000 0.985 176 E CA 0.922 57.322 56.400 -0.000 0.000 0.801 176 E CB 0.158 29.858 29.700 -0.001 0.000 0.750 176 E HN -0.017 nan 8.360 nan 0.000 0.452 177 V N 1.189 121.103 119.914 -0.000 0.000 2.343 177 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 177 V C 2.442 178.537 176.094 0.002 0.000 1.051 177 V CA 1.797 64.097 62.300 0.000 0.000 1.036 177 V CB -0.845 30.978 31.823 -0.001 0.000 0.654 177 V HN 0.492 nan 8.190 nan 0.000 0.451 178 A N 0.057 122.878 122.820 0.001 0.000 1.908 178 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 178 A C 2.431 180.019 177.584 0.007 0.000 1.181 178 A CA 2.277 54.316 52.037 0.004 0.000 0.627 178 A CB -0.827 18.174 19.000 0.001 0.000 0.818 178 A HN 0.588 nan 8.150 nan 0.000 0.445 179 A N -0.839 121.983 122.820 0.003 0.000 1.902 179 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 179 A C 2.118 179.702 177.584 0.001 0.000 1.181 179 A CA 1.701 53.739 52.037 0.002 0.000 0.623 179 A CB -0.550 18.450 19.000 0.000 0.000 0.818 179 A HN 0.664 nan 8.150 nan 0.000 0.443 180 Q N -0.618 119.182 119.800 0.001 0.000 2.079 180 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 180 Q C 2.077 178.078 176.000 0.003 0.000 0.974 180 Q CA 1.562 57.366 55.803 0.001 0.000 0.840 180 Q CB -0.290 28.449 28.738 0.001 0.000 0.898 180 Q HN 0.482 nan 8.270 nan 0.000 0.430 181 V N 1.234 121.153 119.914 0.008 0.000 2.427 181 V HA -0.249 3.871 4.120 -0.002 0.000 0.248 181 V C 2.223 178.325 176.094 0.014 0.000 1.051 181 V CA 1.769 64.078 62.300 0.015 0.000 1.048 181 V CB -0.445 31.391 31.823 0.022 0.000 0.666 181 V HN 0.311 nan 8.190 nan 0.000 0.456 182 K N 0.503 120.908 120.400 0.009 0.000 2.057 182 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 182 K C 2.203 178.788 176.600 -0.025 0.000 1.050 182 K CA 1.470 57.756 56.287 -0.003 0.000 0.935 182 K CB -0.321 32.179 32.500 -0.001 0.000 0.715 182 K HN 0.403 nan 8.250 nan 0.000 0.439 183 A N 1.646 124.455 122.820 -0.018 0.000 1.883 183 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 183 A C -0.531 177.035 177.584 -0.031 0.000 1.186 183 A CA 1.221 53.244 52.037 -0.024 0.000 0.624 183 A CB -1.488 17.502 19.000 -0.016 0.000 0.822 183 A HN 0.385 nan 8.150 nan 0.000 0.444 184 P HA 0.015 nan 4.420 nan 0.000 0.237 184 P C 0.958 178.234 177.300 -0.040 0.000 1.178 184 P CA 0.489 63.575 63.100 -0.023 0.000 0.766 184 P CB -0.057 31.637 31.700 -0.009 0.000 0.876 185 L N -1.556 119.629 121.223 -0.064 0.000 2.395 185 L HA -0.016 4.323 4.340 -0.002 0.000 0.218 185 L C 0.436 177.206 176.870 -0.166 0.000 1.130 185 L CA 0.124 54.890 54.840 -0.123 0.000 0.826 185 L CB -0.533 41.415 42.059 -0.185 0.000 0.941 185 L HN -0.244 nan 8.230 nan 0.000 0.451 186 V N -0.236 119.605 119.914 -0.122 0.000 5.925 186 V HA -0.265 3.854 4.120 -0.002 0.000 0.321 186 V C 0.497 176.500 176.094 -0.153 0.000 0.499 186 V CA 0.275 62.509 62.300 -0.111 0.000 0.667 186 V CB -2.522 29.251 31.823 -0.083 0.000 0.336 186 V HN 0.242 nan 8.190 nan 0.000 1.132 187 L N 0.021 121.143 121.223 -0.168 0.000 2.472 187 L HA 0.399 4.738 4.340 -0.002 0.000 0.260 187 L C 1.033 177.846 176.870 -0.095 0.000 1.209 187 L CA 0.052 54.789 54.840 -0.171 0.000 0.817 187 L CB 0.377 42.340 42.059 -0.160 0.000 1.106 187 L HN 0.253 nan 8.230 nan 0.000 0.479 188 K N 0.000 120.358 120.400 -0.070 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 188 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 188 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543