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 3f71_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMDTVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIXAGPTA 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 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 S N 2.569 118.266 115.700 -0.005 0.000 2.616 3 S HA 0.514 4.984 4.470 0.001 0.000 0.277 3 S C 0.196 174.796 174.600 0.000 0.000 1.234 3 S CA -0.753 57.447 58.200 -0.000 0.000 1.028 3 S CB 0.898 64.101 63.200 0.004 0.000 0.988 3 S HN 0.612 nan 8.310 nan 0.000 0.522 4 K N 1.970 122.373 120.400 0.005 0.000 2.219 4 K HA 0.351 4.672 4.320 0.001 0.000 0.258 4 K C -0.109 176.510 176.600 0.031 0.000 1.008 4 K CA -0.070 56.224 56.287 0.012 0.000 0.928 4 K CB 0.464 32.971 32.500 0.010 0.000 0.983 4 K HN 0.549 nan 8.250 nan 0.000 0.484 5 R N -0.010 120.524 120.500 0.056 0.000 2.628 5 R HA 0.559 4.900 4.340 0.001 0.000 0.288 5 R C -1.005 175.415 176.300 0.200 0.000 0.980 5 R CA -0.761 55.415 56.100 0.127 0.000 0.891 5 R CB 2.126 32.489 30.300 0.104 0.000 1.188 5 R HN 0.663 nan 8.270 nan 0.000 0.450 6 A N 2.672 125.598 122.820 0.177 0.000 2.355 6 A HA 0.605 4.925 4.320 0.001 0.000 0.317 6 A C -1.488 176.048 177.584 -0.081 0.000 1.094 6 A CA -0.651 51.429 52.037 0.072 0.000 0.764 6 A CB 1.346 20.349 19.000 0.004 0.000 1.230 6 A HN 0.532 nan 8.150 nan 0.000 0.448 7 L N 3.205 124.228 121.223 -0.334 0.000 2.287 7 L HA 0.653 4.994 4.340 0.001 0.000 0.287 7 L C -1.038 175.680 176.870 -0.253 0.000 1.022 7 L CA -0.210 54.289 54.840 -0.568 0.000 0.814 7 L CB 1.585 43.024 42.059 -1.033 0.000 1.217 7 L HN 0.392 nan 8.230 nan 0.000 0.420 8 V N 6.946 126.759 119.914 -0.169 0.000 2.357 8 V HA 0.417 4.538 4.120 0.001 0.000 0.284 8 V C 0.207 176.254 176.094 -0.079 0.000 1.018 8 V CA -0.448 61.802 62.300 -0.084 0.000 0.841 8 V CB 1.325 33.123 31.823 -0.042 0.000 0.991 8 V HN 0.579 nan 8.190 nan 0.000 0.437 9 I N 6.131 126.666 120.570 -0.058 0.000 2.304 9 I HA 0.321 4.491 4.170 0.001 0.000 0.291 9 I C -0.521 175.582 176.117 -0.023 0.000 1.018 9 I CA -0.433 60.839 61.300 -0.046 0.000 1.260 9 I CB 1.301 39.277 38.000 -0.040 0.000 1.390 9 I HN 0.384 nan 8.210 nan 0.000 0.475 10 L N 7.774 128.984 121.223 -0.022 0.000 2.294 10 L HA 0.756 5.097 4.340 0.001 0.000 0.283 10 L C -0.175 176.689 176.870 -0.010 0.000 1.015 10 L CA -0.095 54.736 54.840 -0.014 0.000 0.831 10 L CB 1.000 43.050 42.059 -0.015 0.000 1.217 10 L HN 0.662 nan 8.230 nan 0.000 0.420 11 A N 4.469 127.285 122.820 -0.007 0.000 2.354 11 A HA 0.575 4.896 4.320 0.001 0.000 0.321 11 A C -0.524 177.056 177.584 -0.007 0.000 1.125 11 A CA -0.873 51.161 52.037 -0.004 0.000 0.799 11 A CB 0.766 19.766 19.000 0.001 0.000 1.293 11 A HN 0.700 nan 8.150 nan 0.000 0.452 12 K N 0.236 120.633 120.400 -0.006 0.000 2.524 12 K HA 0.290 4.610 4.320 0.001 0.000 0.279 12 K C 1.182 177.775 176.600 -0.011 0.000 0.993 12 K CA 1.696 57.978 56.287 -0.008 0.000 1.030 12 K CB -0.105 32.392 32.500 -0.006 0.000 0.891 12 K HN 1.847 nan 8.250 nan 0.000 0.488 13 G N 1.762 110.553 108.800 -0.014 0.000 2.179 13 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 13 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 13 G C 0.190 175.075 174.900 -0.024 0.000 0.977 13 G CA 0.105 45.193 45.100 -0.019 0.000 0.641 13 G HN 0.958 nan 8.290 nan 0.000 0.533 14 A N 0.011 122.818 122.820 -0.022 0.000 2.483 14 A HA 0.493 4.814 4.320 0.001 0.000 0.238 14 A C 0.718 178.283 177.584 -0.032 0.000 1.070 14 A CA 0.290 52.312 52.037 -0.026 0.000 0.770 14 A CB 0.334 19.323 19.000 -0.020 0.000 1.008 14 A HN 0.320 nan 8.150 nan 0.000 0.497 15 E N 1.306 121.481 120.200 -0.041 0.000 2.217 15 E HA 0.005 4.356 4.350 0.001 0.000 0.279 15 E C 1.136 177.712 176.600 -0.039 0.000 1.068 15 E CA -0.075 56.297 56.400 -0.046 0.000 0.882 15 E CB 0.577 30.240 29.700 -0.062 0.000 1.039 15 E HN 0.732 nan 8.360 nan 0.000 0.418 16 E N 5.012 125.193 120.200 -0.033 0.000 2.153 16 E HA -0.209 4.141 4.350 0.001 0.000 0.194 16 E C 1.444 178.023 176.600 -0.034 0.000 0.988 16 E CA 0.996 57.380 56.400 -0.027 0.000 0.811 16 E CB -0.211 29.477 29.700 -0.019 0.000 0.746 16 E HN 0.547 nan 8.360 nan 0.000 0.466 17 M N 1.183 120.756 119.600 -0.045 0.000 2.132 17 M HA -0.106 4.374 4.480 0.001 0.000 0.263 17 M C 1.505 177.752 176.300 -0.087 0.000 1.065 17 M CA 1.659 56.918 55.300 -0.068 0.000 1.122 17 M CB -0.255 32.302 32.600 -0.072 0.000 1.365 17 M HN -0.077 nan 8.290 nan 0.000 0.411 18 D N 0.045 120.399 120.400 -0.077 0.000 2.218 18 D HA -0.098 4.542 4.640 0.001 0.000 0.204 18 D C 1.870 178.155 176.300 -0.024 0.000 0.976 18 D CA 1.306 55.261 54.000 -0.075 0.000 0.853 18 D CB -0.264 40.481 40.800 -0.091 0.000 0.939 18 D HN 0.331 nan 8.370 nan 0.000 0.481 19 T N -0.379 114.161 114.554 -0.023 0.000 2.866 19 T HA -0.002 4.349 4.350 0.001 0.000 0.250 19 T C 2.219 176.918 174.700 -0.002 0.000 1.033 19 T CA 0.362 62.460 62.100 -0.003 0.000 1.145 19 T CB -0.209 68.653 68.868 -0.010 0.000 0.866 19 T HN -0.056 nan 8.240 nan 0.000 0.434 20 V N 1.279 121.183 119.914 -0.016 0.000 2.548 20 V HA -0.061 4.059 4.120 0.001 0.000 0.249 20 V C 2.335 178.422 176.094 -0.012 0.000 1.055 20 V CA 1.074 63.369 62.300 -0.009 0.000 1.065 20 V CB -0.519 31.299 31.823 -0.007 0.000 0.681 20 V HN 0.318 nan 8.190 nan 0.000 0.462 21 I N 0.060 120.598 120.570 -0.054 0.000 2.202 21 I HA -0.066 4.104 4.170 0.001 0.000 0.242 21 I C -0.134 175.975 176.117 -0.014 0.000 1.091 21 I CA 1.556 62.801 61.300 -0.093 0.000 1.368 21 I CB -1.676 36.100 38.000 -0.374 0.000 1.058 21 I HN 0.303 nan 8.210 nan 0.000 0.410 22 P HA -0.095 nan 4.420 nan 0.000 0.217 22 P C 2.164 179.472 177.300 0.012 0.000 1.150 22 P CA 1.102 64.220 63.100 0.030 0.000 0.832 22 P CB 0.075 31.833 31.700 0.096 0.000 0.787 23 V N 0.566 120.489 119.914 0.015 0.000 2.295 23 V HA -0.257 3.864 4.120 0.001 0.000 0.246 23 V C 2.297 178.402 176.094 0.018 0.000 1.049 23 V CA 2.331 64.637 62.300 0.010 0.000 1.024 23 V CB -1.156 30.671 31.823 0.008 0.000 0.648 23 V HN 0.192 nan 8.190 nan 0.000 0.447 24 D N 0.141 120.559 120.400 0.029 0.000 2.084 24 D HA -0.132 4.508 4.640 0.001 0.000 0.196 24 D C 2.115 178.445 176.300 0.050 0.000 0.985 24 D CA 1.620 55.645 54.000 0.043 0.000 0.826 24 D CB -0.087 40.748 40.800 0.059 0.000 0.978 24 D HN 0.255 nan 8.370 nan 0.000 0.456 25 V N 0.994 120.948 119.914 0.066 0.000 2.343 25 V HA -0.239 3.881 4.120 0.001 0.000 0.247 25 V C 2.781 178.894 176.094 0.032 0.000 1.051 25 V CA 1.535 63.876 62.300 0.069 0.000 1.036 25 V CB -0.458 31.429 31.823 0.108 0.000 0.654 25 V HN 0.269 nan 8.190 nan 0.000 0.451 26 M N -0.889 118.718 119.600 0.012 0.000 2.117 26 M HA -0.180 4.301 4.480 0.001 0.000 0.262 26 M C 2.454 178.759 176.300 0.008 0.000 1.065 26 M CA 1.803 57.101 55.300 -0.003 0.000 1.114 26 M CB -0.451 32.139 32.600 -0.017 0.000 1.361 26 M HN 0.211 nan 8.290 nan 0.000 0.408 27 R N -0.238 120.270 120.500 0.014 0.000 2.092 27 R HA -0.085 4.255 4.340 0.001 0.000 0.231 27 R C 2.196 178.506 176.300 0.017 0.000 1.119 27 R CA 1.165 57.274 56.100 0.016 0.000 0.970 27 R CB -0.253 30.058 30.300 0.018 0.000 0.864 27 R HN 0.382 nan 8.270 nan 0.000 0.440 28 R N 0.189 120.702 120.500 0.021 0.000 2.127 28 R HA -0.073 4.268 4.340 0.001 0.000 0.238 28 R C 1.929 178.237 176.300 0.013 0.000 1.134 28 R CA 1.324 57.436 56.100 0.019 0.000 0.975 28 R CB -0.178 30.138 30.300 0.027 0.000 0.865 28 R HN 0.167 nan 8.270 nan 0.000 0.447 29 A N 0.001 122.828 122.820 0.011 0.000 2.238 29 A HA 0.207 4.528 4.320 0.001 0.000 0.208 29 A C 1.376 178.963 177.584 0.005 0.000 1.177 29 A CA 0.707 52.747 52.037 0.006 0.000 0.804 29 A CB -0.155 18.845 19.000 0.001 0.000 0.823 29 A HN 0.445 nan 8.150 nan 0.000 0.482 30 G N -0.815 107.989 108.800 0.007 0.000 2.148 30 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 30 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 30 G C 0.116 175.021 174.900 0.009 0.000 0.981 30 G CA 0.300 45.405 45.100 0.008 0.000 0.670 30 G HN 0.483 nan 8.290 nan 0.000 0.528 31 I N 0.383 120.959 120.570 0.010 0.000 2.575 31 I HA 0.231 4.401 4.170 0.001 0.000 0.285 31 I C 0.788 176.918 176.117 0.023 0.000 1.085 31 I CA -0.175 61.134 61.300 0.015 0.000 1.403 31 I CB 0.879 38.884 38.000 0.009 0.000 1.409 31 I HN -0.036 nan 8.210 nan 0.000 0.557 32 K N 5.275 125.695 120.400 0.034 0.000 2.273 32 K HA 0.375 4.696 4.320 0.001 0.000 0.287 32 K C -1.031 175.608 176.600 0.065 0.000 1.089 32 K CA -0.315 55.998 56.287 0.044 0.000 0.909 32 K CB 0.882 33.410 32.500 0.046 0.000 1.123 32 K HN 0.304 nan 8.250 nan 0.000 0.473 33 V N 3.024 122.965 119.914 0.046 0.000 2.427 33 V HA 0.209 4.329 4.120 0.001 0.000 0.286 33 V C 0.032 176.145 176.094 0.032 0.000 1.034 33 V CA -0.676 61.644 62.300 0.033 0.000 0.893 33 V CB 1.732 33.562 31.823 0.011 0.000 0.982 33 V HN 0.681 nan 8.190 nan 0.000 0.452 34 T N 4.415 118.978 114.554 0.015 0.000 2.772 34 T HA 0.394 4.745 4.350 0.001 0.000 0.288 34 T C -0.192 174.477 174.700 -0.052 0.000 0.994 34 T CA -0.298 61.802 62.100 -0.000 0.000 0.951 34 T CB 1.281 70.168 68.868 0.031 0.000 0.933 34 T HN 0.348 nan 8.240 nan 0.000 0.447 35 V N 3.604 123.502 119.914 -0.027 0.000 2.372 35 V HA 0.565 4.686 4.120 0.001 0.000 0.261 35 V C 0.476 176.551 176.094 -0.032 0.000 1.055 35 V CA -0.695 61.586 62.300 -0.032 0.000 0.930 35 V CB 0.287 32.101 31.823 -0.015 0.000 1.031 35 V HN 1.024 nan 8.190 nan 0.000 0.479 36 A N 4.269 127.059 122.820 -0.050 0.000 2.271 36 A HA 0.749 5.069 4.320 0.001 0.000 0.317 36 A C 0.575 178.141 177.584 -0.030 0.000 1.245 36 A CA -0.224 51.788 52.037 -0.042 0.000 0.857 36 A CB 0.959 19.918 19.000 -0.069 0.000 1.175 36 A HN 0.918 nan 8.150 nan 0.000 0.512 37 G N 1.458 110.248 108.800 -0.017 0.000 2.358 37 G HA2 0.398 4.359 3.960 0.001 0.000 0.273 37 G HA3 0.398 4.359 3.960 0.001 0.000 0.273 37 G C 0.749 175.643 174.900 -0.011 0.000 1.215 37 G CA -0.283 44.810 45.100 -0.012 0.000 0.910 37 G HN 0.910 nan 8.290 nan 0.000 0.467 38 L N 3.481 124.698 121.223 -0.010 0.000 2.021 38 L HA -0.138 4.203 4.340 0.001 0.000 0.215 38 L C 2.624 179.492 176.870 -0.002 0.000 1.074 38 L CA 2.890 57.726 54.840 -0.006 0.000 0.760 38 L CB -0.189 41.870 42.059 -0.000 0.000 0.889 38 L HN 0.530 nan 8.230 nan 0.000 0.433 39 A N -1.800 121.019 122.820 -0.001 0.000 2.275 39 A HA 0.575 4.895 4.320 0.001 0.000 0.212 39 A C 1.013 178.597 177.584 0.000 0.000 1.201 39 A CA 0.570 52.607 52.037 0.001 0.000 0.843 39 A CB -0.637 18.363 19.000 0.001 0.000 0.873 39 A HN 0.732 nan 8.150 nan 0.000 0.492 40 G N -0.936 107.864 108.800 -0.001 0.000 2.346 40 G HA2 0.078 4.039 3.960 0.001 0.000 0.294 40 G HA3 0.078 4.039 3.960 0.001 0.000 0.294 40 G C -0.091 174.809 174.900 0.000 0.000 1.294 40 G CA -0.202 44.898 45.100 0.001 0.000 0.962 40 G HN 0.052 nan 8.290 nan 0.000 0.508 41 K N 0.043 120.444 120.400 0.001 0.000 2.459 41 K HA 0.179 4.500 4.320 0.001 0.000 0.193 41 K C 0.138 176.739 176.600 0.001 0.000 1.030 41 K CA 0.222 56.510 56.287 0.002 0.000 1.026 41 K CB 0.124 32.626 32.500 0.004 0.000 0.809 41 K HN 0.392 nan 8.250 nan 0.000 0.504 42 D N 1.898 122.299 120.400 0.001 0.000 2.357 42 D HA 0.095 4.735 4.640 0.001 0.000 0.242 42 D C -2.357 173.943 176.300 -0.001 0.000 1.153 42 D CA -1.769 52.231 54.000 0.000 0.000 0.918 42 D CB 0.312 41.112 40.800 0.000 0.000 1.181 42 D HN -0.142 nan 8.370 nan 0.000 0.435 43 P HA 0.018 nan 4.420 nan 0.000 0.267 43 P C -0.656 176.642 177.300 -0.002 0.000 1.200 43 P CA -0.072 63.027 63.100 -0.001 0.000 0.772 43 P CB 0.565 32.265 31.700 -0.001 0.000 0.855 44 V N 3.497 123.409 119.914 -0.004 0.000 2.417 44 V HA 0.241 4.362 4.120 0.001 0.000 0.291 44 V C 0.255 176.345 176.094 -0.006 0.000 1.024 44 V CA -0.473 61.825 62.300 -0.005 0.000 0.861 44 V CB 1.270 33.090 31.823 -0.006 0.000 0.985 44 V HN 0.482 nan 8.190 nan 0.000 0.436 45 Q N 3.566 123.362 119.800 -0.006 0.000 2.337 45 Q HA 0.276 4.617 4.340 0.001 0.000 0.255 45 Q C -0.445 175.549 176.000 -0.010 0.000 0.997 45 Q CA -0.404 55.394 55.803 -0.007 0.000 0.925 45 Q CB 0.756 29.490 28.738 -0.007 0.000 1.212 45 Q HN 0.879 nan 8.270 nan 0.000 0.436 46 C N 1.680 120.973 119.300 -0.011 0.000 2.470 46 C HA 0.109 4.570 4.460 0.001 0.000 0.350 46 C C 2.268 177.247 174.990 -0.017 0.000 1.341 46 C CA 0.060 59.069 59.018 -0.015 0.000 2.440 46 C CB 0.851 28.581 27.740 -0.016 0.000 2.295 46 C HN 1.078 nan 8.230 nan 0.000 0.645 47 S N 0.771 116.457 115.700 -0.023 0.000 2.383 47 S HA -0.167 4.304 4.470 0.001 0.000 0.229 47 S C 1.205 175.791 174.600 -0.023 0.000 1.030 47 S CA 1.391 59.576 58.200 -0.026 0.000 1.002 47 S CB -0.271 62.908 63.200 -0.036 0.000 0.829 47 S HN 0.741 nan 8.310 nan 0.000 0.467 48 R N 0.918 121.405 120.500 -0.021 0.000 2.694 48 R HA 0.331 4.671 4.340 0.001 0.000 0.334 48 R C -0.399 175.894 176.300 -0.012 0.000 1.143 48 R CA 0.291 56.381 56.100 -0.016 0.000 1.073 48 R CB -0.397 29.893 30.300 -0.016 0.000 1.366 48 R HN 0.237 nan 8.270 nan 0.000 0.577 49 D N -1.801 118.593 120.400 -0.012 0.000 3.028 49 D HA -0.155 4.486 4.640 0.001 0.000 0.207 49 D C -0.549 175.747 176.300 -0.007 0.000 1.100 49 D CA 0.824 54.819 54.000 -0.008 0.000 0.995 49 D CB -1.198 39.598 40.800 -0.007 0.000 1.108 49 D HN 0.055 nan 8.370 nan 0.000 0.421 50 V N 0.942 120.851 119.914 -0.007 0.000 2.585 50 V HA 0.148 4.268 4.120 0.001 0.000 0.296 50 V C 0.982 177.072 176.094 -0.005 0.000 1.035 50 V CA -0.092 62.205 62.300 -0.005 0.000 1.084 50 V CB 1.634 33.454 31.823 -0.005 0.000 0.953 50 V HN -0.036 nan 8.190 nan 0.000 0.483 51 V N 7.142 127.054 119.914 -0.003 0.000 2.347 51 V HA 0.466 4.587 4.120 0.001 0.000 0.280 51 V C -0.052 176.041 176.094 -0.002 0.000 1.021 51 V CA -0.302 61.996 62.300 -0.003 0.000 0.847 51 V CB 1.358 33.180 31.823 -0.002 0.000 0.990 51 V HN 0.631 nan 8.190 nan 0.000 0.444 52 I N 4.333 124.902 120.570 -0.003 0.000 2.404 52 I HA 0.367 4.538 4.170 0.001 0.000 0.293 52 I C -0.093 176.023 176.117 -0.002 0.000 0.992 52 I CA -0.330 60.969 61.300 -0.002 0.000 1.149 52 I CB 1.731 39.729 38.000 -0.003 0.000 1.315 52 I HN 0.605 nan 8.210 nan 0.000 0.446 53 C N 9.316 128.616 119.300 -0.000 0.000 2.303 53 C HA 0.508 4.968 4.460 0.001 0.000 0.341 53 C C -1.817 173.173 174.990 0.000 0.000 1.244 53 C CA -1.603 57.416 59.018 0.000 0.000 1.765 53 C CB -0.148 27.593 27.740 0.002 0.000 2.379 53 C HN 0.522 nan 8.230 nan 0.000 0.530 54 P HA 0.195 nan 4.420 nan 0.000 0.272 54 P C 0.316 177.616 177.300 0.001 0.000 1.230 54 P CA 0.180 63.278 63.100 -0.003 0.000 0.788 54 P CB 0.731 32.428 31.700 -0.005 0.000 0.949 55 D N -0.449 119.952 120.400 0.001 0.000 2.183 55 D HA 0.089 4.729 4.640 0.001 0.000 0.203 55 D C 0.738 177.044 176.300 0.010 0.000 0.969 55 D CA 1.315 55.319 54.000 0.007 0.000 0.842 55 D CB 0.164 40.970 40.800 0.011 0.000 0.957 55 D HN 0.506 nan 8.370 nan 0.000 0.484 56 A N -0.196 122.628 122.820 0.007 0.000 2.610 56 A HA 0.494 4.815 4.320 0.001 0.000 0.291 56 A C -0.438 177.149 177.584 0.004 0.000 1.086 56 A CA -0.541 51.502 52.037 0.010 0.000 0.677 56 A CB 1.019 20.032 19.000 0.021 0.000 1.278 56 A HN 0.018 nan 8.150 nan 0.000 0.414 57 S N -0.008 115.696 115.700 0.006 0.000 2.585 57 S HA 0.339 4.810 4.470 0.001 0.000 0.273 57 S C 1.023 175.624 174.600 0.002 0.000 1.339 57 S CA 0.075 58.276 58.200 0.003 0.000 1.028 57 S CB 0.688 63.891 63.200 0.005 0.000 0.906 57 S HN 1.584 nan 8.310 nan 0.000 0.528 58 L N 1.344 122.564 121.223 -0.006 0.000 2.083 58 L HA -0.050 4.290 4.340 0.001 0.000 0.209 58 L C 2.593 179.466 176.870 0.005 0.000 1.083 58 L CA 2.275 57.110 54.840 -0.009 0.000 0.752 58 L CB -1.118 40.930 42.059 -0.017 0.000 0.899 58 L HN 1.036 nan 8.230 nan 0.000 0.433 59 E N -0.806 119.398 120.200 0.006 0.000 2.070 59 E HA -0.278 4.073 4.350 0.001 0.000 0.197 59 E C 1.628 178.239 176.600 0.019 0.000 1.004 59 E CA 1.855 58.261 56.400 0.010 0.000 0.805 59 E CB -0.034 29.670 29.700 0.007 0.000 0.744 59 E HN 0.556 nan 8.360 nan 0.000 0.451 60 D N -0.267 120.146 120.400 0.022 0.000 2.103 60 D HA -0.060 4.581 4.640 0.001 0.000 0.199 60 D C 1.832 178.164 176.300 0.053 0.000 0.978 60 D CA 1.341 55.359 54.000 0.030 0.000 0.829 60 D CB -0.392 40.423 40.800 0.025 0.000 0.981 60 D HN 0.306 nan 8.370 nan 0.000 0.464 61 A N 1.611 124.468 122.820 0.062 0.000 1.972 61 A HA -0.208 4.113 4.320 0.001 0.000 0.219 61 A C 2.000 179.696 177.584 0.187 0.000 1.169 61 A CA 1.915 54.025 52.037 0.121 0.000 0.635 61 A CB -0.554 18.479 19.000 0.055 0.000 0.810 61 A HN 0.381 nan 8.150 nan 0.000 0.446 62 K N -0.091 120.376 120.400 0.111 0.000 2.211 62 K HA -0.075 4.246 4.320 0.001 0.000 0.203 62 K C 1.485 178.148 176.600 0.104 0.000 1.050 62 K CA 1.578 57.941 56.287 0.127 0.000 0.945 62 K CB -0.197 32.339 32.500 0.058 0.000 0.732 62 K HN 0.336 nan 8.250 nan 0.000 0.451 63 K N 0.488 120.930 120.400 0.069 0.000 2.432 63 K HA 0.014 4.335 4.320 0.001 0.000 0.196 63 K C 0.772 177.383 176.600 0.017 0.000 1.038 63 K CA 0.547 56.855 56.287 0.034 0.000 0.986 63 K CB 0.332 32.846 32.500 0.023 0.000 0.782 63 K HN 0.166 nan 8.250 nan 0.000 0.485 64 E N 0.206 120.427 120.200 0.036 0.000 2.465 64 E HA 0.085 4.436 4.350 0.001 0.000 0.195 64 E C 0.757 177.229 176.600 -0.213 0.000 1.028 64 E CA -0.026 56.352 56.400 -0.036 0.000 0.899 64 E CB 0.665 30.379 29.700 0.023 0.000 1.032 64 E HN 0.287 nan 8.360 nan 0.000 0.468 65 G N 2.340 111.034 108.800 -0.175 0.000 2.531 65 G HA2 0.348 4.309 3.960 0.001 0.000 0.253 65 G HA3 0.348 4.309 3.960 0.001 0.000 0.253 65 G C -1.939 172.794 174.900 -0.279 0.000 1.439 65 G CA -0.618 44.200 45.100 -0.470 0.000 1.056 65 G HN 0.032 nan 8.290 nan 0.000 0.555 66 P HA 0.371 nan 4.420 nan 0.000 0.278 66 P C -1.659 175.433 177.300 -0.348 0.000 1.266 66 P CA -0.324 62.678 63.100 -0.165 0.000 0.807 66 P CB 0.946 32.619 31.700 -0.044 0.000 1.094 67 Y N -0.939 119.356 120.300 -0.008 0.000 2.446 67 Y HA 0.186 4.737 4.550 0.001 0.000 0.338 67 Y C 1.674 177.568 175.900 -0.009 0.000 1.055 67 Y CA -0.272 57.823 58.100 -0.008 0.000 1.101 67 Y CB 1.211 39.667 38.460 -0.008 0.000 1.221 67 Y HN 0.301 nan 8.280 nan 0.000 0.460 68 D N 0.728 121.207 120.400 0.132 0.000 2.269 68 D HA -0.024 4.616 4.640 0.001 0.000 0.208 68 D C -0.308 176.031 176.300 0.066 0.000 0.963 68 D CA 1.129 55.170 54.000 0.070 0.000 0.864 68 D CB 0.777 41.600 40.800 0.039 0.000 0.936 68 D HN 0.182 nan 8.370 nan 0.000 0.505 69 V N 0.607 120.572 119.914 0.086 0.000 2.932 69 V HA 0.279 4.400 4.120 0.001 0.000 0.307 69 V C -1.435 174.676 176.094 0.028 0.000 1.147 69 V CA -0.719 61.605 62.300 0.038 0.000 0.951 69 V CB 2.651 34.468 31.823 -0.009 0.000 1.031 69 V HN -0.266 nan 8.190 nan 0.000 0.426 70 V N 6.474 126.394 119.914 0.010 0.000 2.417 70 V HA 0.576 4.696 4.120 0.001 0.000 0.291 70 V C -0.325 175.768 176.094 -0.002 0.000 1.024 70 V CA -0.503 61.781 62.300 -0.027 0.000 0.861 70 V CB 1.690 33.505 31.823 -0.013 0.000 0.985 70 V HN 0.658 nan 8.190 nan 0.000 0.436 71 V N 6.514 126.421 119.914 -0.012 0.000 2.417 71 V HA 0.490 4.611 4.120 0.001 0.000 0.291 71 V C -0.257 175.871 176.094 0.058 0.000 1.024 71 V CA -0.532 61.800 62.300 0.054 0.000 0.861 71 V CB 1.775 33.624 31.823 0.044 0.000 0.985 71 V HN 0.646 nan 8.190 nan 0.000 0.436 72 L N 7.077 128.358 121.223 0.096 0.000 2.295 72 L HA 0.460 4.800 4.340 0.001 0.000 0.281 72 L C -2.458 174.438 176.870 0.043 0.000 1.018 72 L CA -1.663 53.211 54.840 0.057 0.000 0.841 72 L CB 1.674 43.764 42.059 0.051 0.000 1.218 72 L HN 0.411 nan 8.230 nan 0.000 0.424 73 P HA 0.129 nan 4.420 nan 0.000 0.271 73 P C 0.231 177.503 177.300 -0.046 0.000 1.244 73 P CA -0.164 62.926 63.100 -0.016 0.000 0.793 73 P CB 0.818 32.513 31.700 -0.009 0.000 0.984 74 G N -1.250 107.504 108.800 -0.075 0.000 2.773 74 G HA2 0.552 4.512 3.960 0.001 0.000 0.186 74 G HA3 0.552 4.512 3.960 0.001 0.000 0.186 74 G C -0.147 174.717 174.900 -0.061 0.000 1.411 74 G CA -0.517 44.540 45.100 -0.073 0.000 1.054 74 G HN 0.829 nan 8.290 nan 0.000 0.579 75 G N -0.937 107.819 108.800 -0.073 0.000 3.307 75 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 75 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 75 G C 0.458 175.322 174.900 -0.061 0.000 0.983 75 G CA 0.259 45.318 45.100 -0.069 0.000 0.804 75 G HN 0.558 nan 8.290 nan 0.000 0.531 76 N N 0.701 119.359 118.700 -0.069 0.000 2.069 76 N HA -0.119 4.622 4.740 0.001 0.000 0.191 76 N C 2.475 177.962 175.510 -0.038 0.000 1.031 76 N CA 1.705 54.721 53.050 -0.055 0.000 0.852 76 N CB -0.154 38.297 38.487 -0.061 0.000 1.018 76 N HN 0.502 nan 8.380 nan 0.000 0.423 77 L N 0.440 121.643 121.223 -0.035 0.000 2.109 77 L HA 0.063 4.404 4.340 0.001 0.000 0.207 77 L C 2.417 179.276 176.870 -0.019 0.000 1.086 77 L CA 1.234 56.059 54.840 -0.024 0.000 0.760 77 L CB -1.094 40.951 42.059 -0.022 0.000 0.910 77 L HN 0.153 nan 8.230 nan 0.000 0.437 78 G N -0.869 107.918 108.800 -0.022 0.000 2.421 78 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 78 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 78 G C 1.726 176.620 174.900 -0.009 0.000 1.171 78 G CA 0.805 45.895 45.100 -0.015 0.000 0.775 78 G HN 0.465 nan 8.290 nan 0.000 0.543 79 A N 0.127 122.937 122.820 -0.016 0.000 1.933 79 A HA -0.092 4.229 4.320 0.001 0.000 0.218 79 A C 2.304 179.884 177.584 -0.007 0.000 1.175 79 A CA 2.275 54.306 52.037 -0.010 0.000 0.628 79 A CB -0.426 18.562 19.000 -0.020 0.000 0.814 79 A HN 0.425 nan 8.150 nan 0.000 0.444 80 Q N 0.514 120.307 119.800 -0.012 0.000 2.084 80 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 80 Q C 1.820 177.820 176.000 0.001 0.000 0.978 80 Q CA 2.078 57.875 55.803 -0.011 0.000 0.844 80 Q CB -0.341 28.389 28.738 -0.013 0.000 0.898 80 Q HN 0.650 nan 8.270 nan 0.000 0.426 81 N N -0.210 118.493 118.700 0.006 0.000 2.120 81 N HA -0.125 4.616 4.740 0.001 0.000 0.188 81 N C 1.717 177.251 175.510 0.040 0.000 1.024 81 N CA 1.312 54.372 53.050 0.017 0.000 0.852 81 N CB -0.274 38.219 38.487 0.011 0.000 1.003 81 N HN 0.306 nan 8.380 nan 0.000 0.424 82 L N 0.529 121.779 121.223 0.045 0.000 2.083 82 L HA -0.118 4.222 4.340 0.001 0.000 0.209 82 L C 2.192 179.169 176.870 0.179 0.000 1.083 82 L CA 0.887 55.782 54.840 0.093 0.000 0.752 82 L CB -0.392 41.712 42.059 0.075 0.000 0.899 82 L HN 0.073 nan 8.230 nan 0.000 0.433 83 S N -0.588 115.145 115.700 0.056 0.000 2.423 83 S HA -0.152 4.319 4.470 0.001 0.000 0.231 83 S C 1.655 176.219 174.600 -0.061 0.000 1.014 83 S CA 1.066 59.199 58.200 -0.112 0.000 0.965 83 S CB -0.140 62.989 63.200 -0.118 0.000 0.785 83 S HN 0.470 nan 8.310 nan 0.000 0.495 84 E N 0.763 120.992 120.200 0.049 0.000 2.474 84 E HA 0.116 4.466 4.350 0.001 0.000 0.194 84 E C 0.338 177.007 176.600 0.116 0.000 1.041 84 E CA -0.150 56.289 56.400 0.064 0.000 0.874 84 E CB 0.328 30.048 29.700 0.032 0.000 0.914 84 E HN 0.174 nan 8.360 nan 0.000 0.498 85 S N 0.056 115.854 115.700 0.164 0.000 2.475 85 S HA 0.376 4.846 4.470 0.001 0.000 0.281 85 S C 0.939 175.578 174.600 0.065 0.000 1.198 85 S CA -0.215 58.043 58.200 0.097 0.000 1.063 85 S CB 1.376 64.614 63.200 0.063 0.000 0.972 85 S HN 0.210 nan 8.310 nan 0.000 0.486 86 A N 5.185 128.022 122.820 0.028 0.000 1.969 86 A HA 0.160 4.481 4.320 0.001 0.000 0.218 86 A C 2.292 179.834 177.584 -0.071 0.000 1.169 86 A CA 1.614 53.641 52.037 -0.016 0.000 0.635 86 A CB -1.137 17.863 19.000 -0.000 0.000 0.810 86 A HN 1.166 nan 8.150 nan 0.000 0.445 87 A N -0.479 122.310 122.820 -0.051 0.000 1.898 87 A HA 0.009 4.330 4.320 0.001 0.000 0.216 87 A C 2.204 179.728 177.584 -0.101 0.000 1.181 87 A CA 1.726 53.729 52.037 -0.057 0.000 0.620 87 A CB -0.894 18.089 19.000 -0.029 0.000 0.819 87 A HN 0.368 nan 8.150 nan 0.000 0.442 88 V N 0.328 120.167 119.914 -0.126 0.000 2.343 88 V HA -0.278 3.843 4.120 0.001 0.000 0.247 88 V C 2.522 178.378 176.094 -0.397 0.000 1.051 88 V CA 2.367 64.558 62.300 -0.183 0.000 1.036 88 V CB -0.681 31.093 31.823 -0.082 0.000 0.654 88 V HN 0.678 nan 8.190 nan 0.000 0.451 89 K N 0.142 120.127 120.400 -0.693 0.000 2.044 89 K HA -0.290 4.031 4.320 0.001 0.000 0.210 89 K C 2.282 178.714 176.600 -0.280 0.000 1.049 89 K CA 2.264 58.116 56.287 -0.726 0.000 0.927 89 K CB -0.200 32.023 32.500 -0.463 0.000 0.713 89 K HN 0.600 nan 8.250 nan 0.000 0.443 90 E N 0.456 120.551 120.200 -0.176 0.000 2.072 90 E HA -0.176 4.174 4.350 0.001 0.000 0.191 90 E C 2.058 178.616 176.600 -0.071 0.000 0.985 90 E CA 1.078 57.422 56.400 -0.094 0.000 0.801 90 E CB -0.060 29.603 29.700 -0.062 0.000 0.750 90 E HN 0.376 nan 8.360 nan 0.000 0.452 91 I N 0.924 121.449 120.570 -0.075 0.000 2.179 91 I HA -0.303 3.868 4.170 0.001 0.000 0.242 91 I C 2.430 178.529 176.117 -0.030 0.000 1.088 91 I CA 0.976 62.255 61.300 -0.034 0.000 1.357 91 I CB -0.169 37.811 38.000 -0.033 0.000 1.051 91 I HN 0.207 nan 8.210 nan 0.000 0.409 92 L N 0.079 121.265 121.223 -0.061 0.000 2.093 92 L HA -0.165 4.175 4.340 0.001 0.000 0.208 92 L C 2.626 179.482 176.870 -0.022 0.000 1.085 92 L CA 1.036 55.859 54.840 -0.029 0.000 0.755 92 L CB -0.576 41.469 42.059 -0.023 0.000 0.904 92 L HN 0.151 nan 8.230 nan 0.000 0.435 93 K N 0.374 120.747 120.400 -0.045 0.000 2.057 93 K HA -0.174 4.147 4.320 0.001 0.000 0.207 93 K C 1.938 178.526 176.600 -0.021 0.000 1.049 93 K CA 1.361 57.626 56.287 -0.037 0.000 0.931 93 K CB -0.173 32.298 32.500 -0.049 0.000 0.714 93 K HN 0.424 nan 8.250 nan 0.000 0.440 94 E N 0.578 120.767 120.200 -0.017 0.000 2.077 94 E HA -0.226 4.124 4.350 0.001 0.000 0.193 94 E C 2.158 178.762 176.600 0.007 0.000 0.989 94 E CA 1.001 57.398 56.400 -0.005 0.000 0.800 94 E CB 0.022 29.722 29.700 0.000 0.000 0.746 94 E HN 0.180 nan 8.360 nan 0.000 0.452 95 Q N 1.243 121.052 119.800 0.015 0.000 2.084 95 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 95 Q C 1.869 177.882 176.000 0.021 0.000 0.978 95 Q CA 1.773 57.593 55.803 0.028 0.000 0.844 95 Q CB -0.053 28.707 28.738 0.037 0.000 0.898 95 Q HN 0.257 nan 8.270 nan 0.000 0.426 96 E N -0.683 119.526 120.200 0.015 0.000 2.051 96 E HA -0.227 4.124 4.350 0.001 0.000 0.192 96 E C 1.481 178.087 176.600 0.009 0.000 0.991 96 E CA 1.297 57.706 56.400 0.015 0.000 0.799 96 E CB -0.091 29.614 29.700 0.009 0.000 0.748 96 E HN 0.394 nan 8.360 nan 0.000 0.449 97 N N 0.683 119.383 118.700 0.001 0.000 2.223 97 N HA -0.172 4.568 4.740 0.001 0.000 0.185 97 N C 1.668 177.179 175.510 0.002 0.000 1.016 97 N CA 1.400 54.449 53.050 -0.002 0.000 0.863 97 N CB -0.297 38.186 38.487 -0.007 0.000 0.983 97 N HN 0.354 nan 8.380 nan 0.000 0.429 98 R N 0.954 121.457 120.500 0.006 0.000 2.334 98 R HA 0.198 4.539 4.340 0.001 0.000 0.220 98 R C -0.238 176.068 176.300 0.010 0.000 0.917 98 R CA 0.006 56.109 56.100 0.006 0.000 1.073 98 R CB -0.068 30.236 30.300 0.005 0.000 1.056 98 R HN -0.112 nan 8.270 nan 0.000 0.506 99 K N 0.032 120.440 120.400 0.013 0.000 3.117 99 K HA -0.129 4.192 4.320 0.001 0.000 0.269 99 K C -0.072 176.539 176.600 0.019 0.000 1.098 99 K CA 0.585 56.882 56.287 0.016 0.000 0.785 99 K CB -1.669 30.839 32.500 0.013 0.000 1.242 99 K HN 0.624 nan 8.250 nan 0.000 0.491 100 G N 0.533 109.347 108.800 0.023 0.000 2.412 100 G HA2 0.528 4.488 3.960 0.001 0.000 0.318 100 G HA3 0.528 4.488 3.960 0.001 0.000 0.318 100 G C -0.418 174.500 174.900 0.031 0.000 1.146 100 G CA -0.871 44.245 45.100 0.028 0.000 0.882 100 G HN 0.124 nan 8.290 nan 0.000 0.501 101 L N 0.899 122.139 121.223 0.028 0.000 2.453 101 L HA 0.435 4.775 4.340 0.001 0.000 0.272 101 L C -0.140 176.749 176.870 0.031 0.000 1.182 101 L CA 0.232 55.087 54.840 0.024 0.000 0.858 101 L CB 0.350 42.413 42.059 0.008 0.000 1.120 101 L HN 0.335 nan 8.230 nan 0.000 0.474 102 I N 4.982 125.577 120.570 0.040 0.000 2.466 102 I HA 0.606 4.777 4.170 0.001 0.000 0.289 102 I C -0.469 175.692 176.117 0.073 0.000 1.026 102 I CA -0.563 60.768 61.300 0.053 0.000 1.078 102 I CB 1.735 39.773 38.000 0.062 0.000 1.249 102 I HN 0.745 nan 8.210 nan 0.000 0.429 103 A N 5.195 128.071 122.820 0.094 0.000 2.356 103 A HA 0.959 5.279 4.320 0.001 0.000 0.310 103 A C -0.884 176.896 177.584 0.327 0.000 1.075 103 A CA -0.482 51.673 52.037 0.196 0.000 0.746 103 A CB 1.552 20.561 19.000 0.015 0.000 1.221 103 A HN 0.812 nan 8.150 nan 0.000 0.443 104 A N 2.253 125.275 122.820 0.337 0.000 2.455 104 A HA 0.790 5.111 4.320 0.001 0.000 0.300 104 A C -0.881 176.581 177.584 -0.202 0.000 1.040 104 A CA -0.318 51.780 52.037 0.103 0.000 0.697 104 A CB 0.913 19.937 19.000 0.039 0.000 1.265 104 A HN 1.425 nan 8.150 nan 0.000 0.407 108 G N 1.681 110.448 108.800 -0.055 0.000 2.505 108 G HA2 -0.163 3.797 3.960 0.001 0.000 0.220 108 G HA3 -0.163 3.797 3.960 0.001 0.000 0.220 108 G C -0.239 174.646 174.900 -0.026 0.000 1.145 108 G CA 1.880 46.956 45.100 -0.040 0.000 0.761 108 G HN 0.487 nan 8.290 nan 0.000 0.571 109 P HA -0.063 nan 4.420 nan 0.000 0.222 109 P C 2.183 179.455 177.300 -0.047 0.000 1.147 109 P CA 1.850 64.915 63.100 -0.059 0.000 0.790 109 P CB -0.324 31.314 31.700 -0.105 0.000 0.780 110 T N -3.140 111.400 114.554 -0.023 0.000 2.929 110 T HA -0.085 4.266 4.350 0.001 0.000 0.271 110 T C 1.821 176.526 174.700 0.008 0.000 1.085 110 T CA 1.120 63.221 62.100 0.001 0.000 1.125 110 T CB -0.985 67.884 68.868 0.002 0.000 0.874 110 T HN 0.016 nan 8.240 nan 0.000 0.494 111 A N 1.514 124.338 122.820 0.007 0.000 2.015 111 A HA 0.230 4.550 4.320 0.001 0.000 0.219 111 A C 2.375 179.999 177.584 0.066 0.000 1.163 111 A CA 0.969 53.011 52.037 0.007 0.000 0.646 111 A CB -0.742 18.300 19.000 0.070 0.000 0.806 111 A HN 0.574 nan 8.150 nan 0.000 0.448 112 L N -1.033 120.252 121.223 0.105 0.000 2.046 112 L HA -0.181 4.160 4.340 0.001 0.000 0.208 112 L C 2.546 179.591 176.870 0.292 0.000 1.077 112 L CA 1.261 56.212 54.840 0.184 0.000 0.747 112 L CB -0.694 41.453 42.059 0.147 0.000 0.896 112 L HN 0.470 nan 8.230 nan 0.000 0.432 113 L N 0.564 121.974 121.223 0.310 0.000 2.012 113 L HA -0.160 4.181 4.340 0.001 0.000 0.210 113 L C 2.675 179.684 176.870 0.233 0.000 1.073 113 L CA 2.056 57.174 54.840 0.464 0.000 0.748 113 L CB -0.786 41.492 42.059 0.365 0.000 0.891 113 L HN 0.147 nan 8.230 nan 0.000 0.431 114 A N -1.418 121.411 122.820 0.015 0.000 1.940 114 A HA -0.236 4.084 4.320 0.001 0.000 0.219 114 A C 1.900 179.350 177.584 -0.224 0.000 1.176 114 A CA 1.903 53.835 52.037 -0.175 0.000 0.631 114 A CB -0.895 17.856 19.000 -0.414 0.000 0.814 114 A HN 0.722 nan 8.150 nan 0.000 0.446 115 H N -0.780 118.315 119.070 0.043 0.000 2.529 115 H HA 0.210 4.767 4.556 0.001 0.000 0.277 115 H C -0.233 175.027 175.328 -0.113 0.000 1.004 115 H CA 0.474 56.511 56.048 -0.019 0.000 1.167 115 H CB -0.081 29.678 29.762 -0.006 0.000 1.445 115 H HN 0.657 nan 8.280 nan 0.000 0.554 116 E N 0.646 120.783 120.200 -0.105 0.000 2.389 116 E HA -0.155 4.195 4.350 0.001 0.000 0.243 116 E C -0.546 175.689 176.600 -0.609 0.000 1.154 116 E CA 0.104 56.105 56.400 -0.664 0.000 0.723 116 E CB -1.078 28.239 29.700 -0.639 0.000 1.261 116 E HN 0.294 nan 8.360 nan 0.000 0.390 117 I N 0.383 120.852 120.570 -0.167 0.000 2.359 117 I HA 0.258 4.429 4.170 0.001 0.000 0.294 117 I C 1.630 177.854 176.117 0.179 0.000 0.987 117 I CA 0.889 62.184 61.300 -0.009 0.000 1.225 117 I CB 0.830 38.889 38.000 0.098 0.000 1.366 117 I HN 0.366 nan 8.210 nan 0.000 0.466 118 G N 5.649 114.524 108.800 0.126 0.000 2.160 118 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 118 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 118 G C 0.323 175.447 174.900 0.373 0.000 1.008 118 G CA -0.334 44.922 45.100 0.260 0.000 0.724 118 G HN 0.549 nan 8.290 nan 0.000 0.514 119 F N 0.004 119.920 119.950 -0.057 0.000 2.602 119 F HA 0.294 4.822 4.527 0.001 0.000 0.367 119 F C 1.795 177.531 175.800 -0.107 0.000 1.126 119 F CA 1.040 58.862 58.000 -0.296 0.000 1.321 119 F CB 0.778 39.615 39.000 -0.270 0.000 1.094 119 F HN 0.632 nan 8.300 nan 0.000 0.594 120 G N 1.925 110.742 108.800 0.029 0.000 2.175 120 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 120 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 120 G C -0.111 174.862 174.900 0.122 0.000 0.982 120 G CA -0.060 45.081 45.100 0.068 0.000 0.641 120 G HN 0.599 nan 8.290 nan 0.000 0.527 121 S N -0.085 115.746 115.700 0.218 0.000 2.610 121 S HA 0.560 5.031 4.470 0.001 0.000 0.273 121 S C 0.314 175.049 174.600 0.225 0.000 1.274 121 S CA -0.378 57.958 58.200 0.226 0.000 1.023 121 S CB 1.769 65.129 63.200 0.267 0.000 0.962 121 S HN 0.548 nan 8.310 nan 0.000 0.523 122 K N 1.839 122.316 120.400 0.129 0.000 2.368 122 K HA 0.373 4.693 4.320 0.001 0.000 0.282 122 K C -0.577 176.044 176.600 0.035 0.000 1.035 122 K CA -0.236 56.096 56.287 0.074 0.000 0.973 122 K CB 0.111 32.631 32.500 0.033 0.000 0.957 122 K HN 0.461 nan 8.250 nan 0.000 0.474 123 V N -0.352 119.540 119.914 -0.037 0.000 3.114 123 V HA 0.667 4.788 4.120 0.001 0.000 0.308 123 V C -0.693 175.202 176.094 -0.330 0.000 1.168 123 V CA -0.806 61.412 62.300 -0.135 0.000 1.015 123 V CB 1.739 33.450 31.823 -0.187 0.000 1.050 123 V HN 0.773 nan 8.190 nan 0.000 0.433 124 T N 1.359 115.718 114.554 -0.327 0.000 2.926 124 T HA 0.931 5.282 4.350 0.001 0.000 0.289 124 T C -0.250 174.323 174.700 -0.212 0.000 1.054 124 T CA 0.505 62.312 62.100 -0.487 0.000 1.015 124 T CB 1.802 70.447 68.868 -0.371 0.000 1.167 124 T HN 1.787 nan 8.240 nan 0.000 0.526 125 T N -0.659 113.851 114.554 -0.073 0.000 2.754 125 T HA 0.419 4.770 4.350 0.001 0.000 0.296 125 T C -0.644 174.107 174.700 0.084 0.000 1.205 125 T CA -0.812 61.322 62.100 0.058 0.000 1.009 125 T CB 0.724 69.689 68.868 0.163 0.000 1.368 125 T HN 0.715 nan 8.240 nan 0.000 0.509 126 H N 1.414 120.488 119.070 0.006 0.000 2.972 126 H HA 0.147 4.704 4.556 0.002 0.000 0.343 126 H C -1.752 173.611 175.328 0.060 0.000 1.054 126 H CA -0.725 55.330 56.048 0.010 0.000 1.412 126 H CB 1.246 30.996 29.762 -0.020 0.000 1.385 126 H HN 0.317 nan 8.280 nan 0.000 0.600 127 P HA -0.165 nan 4.420 nan 0.000 0.216 127 P C 1.673 179.042 177.300 0.115 0.000 1.150 127 P CA 1.279 64.365 63.100 -0.023 0.000 0.843 127 P CB 0.137 31.756 31.700 -0.135 0.000 0.787 128 L N -1.946 119.497 121.223 0.367 0.000 2.465 128 L HA 0.003 4.344 4.340 0.001 0.000 0.224 128 L C 2.087 179.012 176.870 0.092 0.000 1.145 128 L CA 0.818 55.772 54.840 0.190 0.000 0.834 128 L CB -0.662 41.491 42.059 0.157 0.000 0.944 128 L HN -0.046 nan 8.230 nan 0.000 0.451 129 A N -0.556 122.333 122.820 0.115 0.000 2.308 129 A HA -0.036 4.285 4.320 0.001 0.000 0.217 129 A C 2.241 179.836 177.584 0.017 0.000 1.216 129 A CA 0.128 52.197 52.037 0.053 0.000 0.864 129 A CB -0.097 18.944 19.000 0.069 0.000 0.902 129 A HN 0.247 nan 8.150 nan 0.000 0.499 130 K N 0.560 120.936 120.400 -0.039 0.000 2.032 130 K HA -0.224 4.097 4.320 0.001 0.000 0.209 130 K C 0.995 177.475 176.600 -0.200 0.000 1.048 130 K CA 1.982 58.119 56.287 -0.250 0.000 0.927 130 K CB -0.188 31.966 32.500 -0.577 0.000 0.712 130 K HN 0.316 nan 8.250 nan 0.000 0.441 131 D N 0.583 120.902 120.400 -0.136 0.000 2.117 131 D HA -0.169 4.472 4.640 0.001 0.000 0.197 131 D C 1.806 178.076 176.300 -0.050 0.000 0.987 131 D CA 1.134 55.076 54.000 -0.097 0.000 0.829 131 D CB -0.083 40.675 40.800 -0.070 0.000 0.961 131 D HN 0.314 nan 8.370 nan 0.000 0.460 132 K N -0.041 120.343 120.400 -0.026 0.000 2.026 132 K HA -0.152 4.169 4.320 0.001 0.000 0.208 132 K C 2.049 178.666 176.600 0.029 0.000 1.048 132 K CA 1.022 57.310 56.287 0.002 0.000 0.929 132 K CB -0.112 32.389 32.500 0.003 0.000 0.713 132 K HN -0.064 nan 8.250 nan 0.000 0.439 133 M N 0.255 119.873 119.600 0.029 0.000 2.159 133 M HA -0.068 4.412 4.480 0.001 0.000 0.263 133 M C 1.420 177.800 176.300 0.133 0.000 1.063 133 M CA 1.476 56.818 55.300 0.070 0.000 1.110 133 M CB 0.092 32.727 32.600 0.057 0.000 1.374 133 M HN 0.159 nan 8.290 nan 0.000 0.411 134 M N -0.044 119.588 119.600 0.054 0.000 2.495 134 M HA 0.132 4.613 4.480 0.001 0.000 0.237 134 M C 0.336 176.636 176.300 -0.001 0.000 1.131 134 M CA 0.046 55.370 55.300 0.040 0.000 1.032 134 M CB -1.571 31.000 32.600 -0.047 0.000 1.513 134 M HN 0.207 nan 8.290 nan 0.000 0.488 135 N N 1.755 120.466 118.700 0.019 0.000 2.434 135 N HA 0.098 4.839 4.740 0.001 0.000 0.268 135 N C 1.136 176.633 175.510 -0.021 0.000 1.256 135 N CA 1.581 54.631 53.050 -0.001 0.000 0.914 135 N CB 0.368 38.872 38.487 0.028 0.000 1.088 135 N HN 0.561 nan 8.380 nan 0.000 0.478 136 G N 2.403 111.127 108.800 -0.126 0.000 2.213 136 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 136 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 136 G C 0.753 175.288 174.900 -0.609 0.000 0.991 136 G CA 0.279 45.177 45.100 -0.337 0.000 0.629 136 G HN 1.551 nan 8.290 nan 0.000 0.517 137 G N -0.482 108.094 108.800 -0.373 0.000 2.221 137 G HA2 -0.280 3.680 3.960 0.001 0.000 0.265 137 G HA3 -0.280 3.680 3.960 0.001 0.000 0.265 137 G C 0.564 175.206 174.900 -0.430 0.000 1.041 137 G CA 1.206 46.119 45.100 -0.312 0.000 0.807 137 G HN 1.000 nan 8.290 nan 0.000 0.502 138 H N -1.707 117.124 119.070 -0.399 0.000 2.548 138 H HA 0.228 4.785 4.556 0.001 0.000 0.265 138 H C 0.575 175.413 175.328 -0.815 0.000 0.969 138 H CA 0.913 56.462 56.048 -0.833 0.000 1.155 138 H CB 0.393 29.071 29.762 -1.808 0.000 1.394 138 H HN 0.633 nan 8.280 nan 0.000 0.570 139 Y N -0.532 119.723 120.300 -0.074 0.000 2.605 139 Y HA 0.327 4.878 4.550 0.001 0.000 0.343 139 Y C 0.356 176.274 175.900 0.030 0.000 1.036 139 Y CA -1.001 57.109 58.100 0.016 0.000 1.065 139 Y CB 1.465 39.964 38.460 0.066 0.000 1.288 139 Y HN -0.301 nan 8.280 nan 0.000 0.481 140 T N 1.251 115.940 114.554 0.225 0.000 2.794 140 T HA 0.253 4.604 4.350 0.001 0.000 0.280 140 T C -1.342 173.464 174.700 0.176 0.000 0.987 140 T CA -0.486 61.707 62.100 0.156 0.000 0.993 140 T CB 0.242 69.167 68.868 0.095 0.000 0.939 140 T HN 0.386 nan 8.240 nan 0.000 0.449 141 Y N 2.093 122.418 120.300 0.042 0.000 2.301 141 Y HA 0.528 5.079 4.550 0.001 0.000 0.325 141 Y C 0.476 176.383 175.900 0.012 0.000 1.203 141 Y CA -0.116 57.997 58.100 0.022 0.000 1.255 141 Y CB 1.181 39.646 38.460 0.008 0.000 1.232 141 Y HN 0.594 nan 8.280 nan 0.000 0.501 142 S N 2.752 118.125 115.700 -0.544 0.000 2.548 142 S HA 0.365 4.835 4.470 0.001 0.000 0.286 142 S C -0.393 173.942 174.600 -0.441 0.000 1.098 142 S CA -0.664 57.332 58.200 -0.340 0.000 0.930 142 S CB 1.185 64.237 63.200 -0.246 0.000 1.070 142 S HN 0.819 nan 8.310 nan 0.000 0.480 143 E N 1.642 121.750 120.200 -0.154 0.000 2.476 143 E HA 0.161 4.512 4.350 0.001 0.000 0.196 143 E C -0.302 176.249 176.600 -0.081 0.000 1.029 143 E CA -0.294 56.056 56.400 -0.083 0.000 0.896 143 E CB 0.196 29.905 29.700 0.015 0.000 1.012 143 E HN 0.484 nan 8.360 nan 0.000 0.475 144 N N 1.356 119.999 118.700 -0.095 0.000 2.441 144 N HA 0.015 4.756 4.740 0.001 0.000 0.251 144 N C 0.917 176.389 175.510 -0.063 0.000 1.242 144 N CA 0.282 53.295 53.050 -0.061 0.000 0.898 144 N CB 0.690 39.147 38.487 -0.050 0.000 1.100 144 N HN 0.119 nan 8.380 nan 0.000 0.443 145 R N 0.292 120.773 120.500 -0.032 0.000 2.096 145 R HA 0.019 4.359 4.340 0.001 0.000 0.235 145 R C 0.029 176.325 176.300 -0.007 0.000 1.127 145 R CA 0.841 56.928 56.100 -0.021 0.000 0.968 145 R CB 0.184 30.486 30.300 0.004 0.000 0.861 145 R HN 0.276 nan 8.270 nan 0.000 0.440 146 V N 0.679 120.601 119.914 0.012 0.000 2.638 146 V HA 0.245 4.366 4.120 0.001 0.000 0.306 146 V C -1.035 175.068 176.094 0.014 0.000 1.052 146 V CA -0.913 61.414 62.300 0.046 0.000 0.885 146 V CB 2.081 33.959 31.823 0.092 0.000 0.999 146 V HN -0.009 nan 8.190 nan 0.000 0.424 147 E N 3.382 123.588 120.200 0.010 0.000 2.222 147 E HA 0.599 4.949 4.350 0.001 0.000 0.267 147 E C -1.033 175.580 176.600 0.021 0.000 0.884 147 E CA -0.637 55.757 56.400 -0.010 0.000 0.764 147 E CB 1.874 31.537 29.700 -0.062 0.000 1.169 147 E HN 0.611 nan 8.360 nan 0.000 0.413 148 K N 3.323 123.736 120.400 0.021 0.000 2.541 148 K HA 0.370 4.690 4.320 0.001 0.000 0.250 148 K C -1.720 174.897 176.600 0.028 0.000 0.950 148 K CA -0.671 55.635 56.287 0.030 0.000 0.805 148 K CB 1.129 33.645 32.500 0.026 0.000 1.166 148 K HN 0.420 nan 8.250 nan 0.000 0.430 149 D N 3.657 124.081 120.400 0.039 0.000 2.420 149 D HA 0.344 4.985 4.640 0.001 0.000 0.255 149 D C 0.686 177.017 176.300 0.051 0.000 1.185 149 D CA 0.842 54.869 54.000 0.045 0.000 0.904 149 D CB 1.108 41.942 40.800 0.057 0.000 1.102 149 D HN 0.816 nan 8.370 nan 0.000 0.534 150 G N 3.065 111.889 108.800 0.039 0.000 2.665 150 G HA2 -0.369 3.591 3.960 0.001 0.000 0.326 150 G HA3 -0.369 3.591 3.960 0.001 0.000 0.326 150 G C 1.096 176.018 174.900 0.037 0.000 1.231 150 G CA 0.910 46.032 45.100 0.036 0.000 0.992 150 G HN 0.904 nan 8.290 nan 0.000 0.549 151 L N -0.337 120.912 121.223 0.042 0.000 2.478 151 L HA 0.495 4.836 4.340 0.001 0.000 0.223 151 L C 0.971 177.873 176.870 0.053 0.000 1.140 151 L CA 0.680 55.545 54.840 0.042 0.000 0.842 151 L CB 0.098 42.182 42.059 0.041 0.000 0.953 151 L HN 0.377 nan 8.230 nan 0.000 0.452 152 I N 2.261 122.871 120.570 0.066 0.000 2.312 152 I HA 0.314 4.484 4.170 0.001 0.000 0.290 152 I C -0.671 175.488 176.117 0.069 0.000 1.008 152 I CA -0.297 61.049 61.300 0.078 0.000 1.226 152 I CB 1.290 39.353 38.000 0.105 0.000 1.371 152 I HN 0.150 nan 8.210 nan 0.000 0.468 153 L N 7.944 129.216 121.223 0.082 0.000 2.325 153 L HA 0.572 4.912 4.340 0.001 0.000 0.281 153 L C -0.046 176.936 176.870 0.187 0.000 1.004 153 L CA -0.039 54.864 54.840 0.106 0.000 0.823 153 L CB 1.548 43.647 42.059 0.067 0.000 1.236 153 L HN 0.780 nan 8.230 nan 0.000 0.415 154 T N 0.389 115.027 114.554 0.141 0.000 2.901 154 T HA 0.771 5.122 4.350 0.001 0.000 0.293 154 T C -0.597 174.126 174.700 0.038 0.000 1.084 154 T CA -0.736 61.410 62.100 0.076 0.000 1.008 154 T CB 2.019 70.863 68.868 -0.039 0.000 1.170 154 T HN 0.498 nan 8.240 nan 0.000 0.509 155 S N -1.374 114.240 115.700 -0.142 0.000 2.643 155 S HA 0.484 4.954 4.470 0.001 0.000 0.270 155 S C 0.206 174.679 174.600 -0.211 0.000 1.166 155 S CA -0.869 57.230 58.200 -0.168 0.000 0.815 155 S CB 1.701 64.792 63.200 -0.183 0.000 1.139 155 S HN 0.785 nan 8.310 nan 0.000 0.472 156 R N 0.306 120.717 120.500 -0.149 0.000 2.146 156 R HA 0.369 4.710 4.340 0.001 0.000 0.206 156 R C 0.985 177.250 176.300 -0.057 0.000 1.049 156 R CA 0.621 56.657 56.100 -0.107 0.000 1.029 156 R CB 0.105 30.338 30.300 -0.112 0.000 0.949 156 R HN 0.656 nan 8.270 nan 0.000 0.471 157 G N -0.519 108.243 108.800 -0.064 0.000 2.488 157 G HA2 0.203 4.164 3.960 0.001 0.000 0.301 157 G HA3 0.203 4.164 3.960 0.001 0.000 0.301 157 G C -2.603 172.272 174.900 -0.042 0.000 1.339 157 G CA -0.882 44.232 45.100 0.023 0.000 0.803 157 G HN -0.322 nan 8.290 nan 0.000 0.482 158 P HA -0.037 nan 4.420 nan 0.000 0.216 158 P C 1.937 179.198 177.300 -0.065 0.000 1.153 158 P CA 1.986 65.047 63.100 -0.065 0.000 0.858 158 P CB 0.131 31.809 31.700 -0.037 0.000 0.789 159 G N -1.362 107.433 108.800 -0.008 0.000 2.679 159 G HA2 -0.134 3.826 3.960 0.001 0.000 0.212 159 G HA3 -0.134 3.826 3.960 0.001 0.000 0.212 159 G C 1.076 176.003 174.900 0.045 0.000 1.137 159 G CA 1.222 46.340 45.100 0.031 0.000 0.787 159 G HN 0.394 nan 8.290 nan 0.000 0.534 160 T N -2.121 112.436 114.554 0.006 0.000 3.092 160 T HA 0.153 4.504 4.350 0.001 0.000 0.258 160 T C 2.229 176.954 174.700 0.041 0.000 1.031 160 T CA 0.810 62.929 62.100 0.032 0.000 0.925 160 T CB 0.255 69.125 68.868 0.003 0.000 1.036 160 T HN 0.216 nan 8.240 nan 0.000 0.544 161 S N 0.642 116.308 115.700 -0.057 0.000 2.428 161 S HA 0.022 4.492 4.470 0.001 0.000 0.230 161 S C 1.437 176.020 174.600 -0.030 0.000 1.014 161 S CA 0.199 58.358 58.200 -0.069 0.000 0.957 161 S CB -0.906 62.161 63.200 -0.222 0.000 0.784 161 S HN 0.408 nan 8.310 nan 0.000 0.499 162 F N 2.208 122.218 119.950 0.101 0.000 2.163 162 F HA 0.162 4.689 4.527 0.001 0.000 0.297 162 F C 2.605 178.451 175.800 0.078 0.000 1.094 162 F CA 0.986 59.032 58.000 0.076 0.000 1.290 162 F CB -0.682 38.346 39.000 0.046 0.000 1.017 162 F HN 0.226 nan 8.300 nan 0.000 0.483 163 E N -0.301 120.057 120.200 0.263 0.000 2.077 163 E HA -0.229 4.122 4.350 0.001 0.000 0.193 163 E C 2.006 178.712 176.600 0.177 0.000 0.989 163 E CA 1.422 57.928 56.400 0.177 0.000 0.800 163 E CB -0.463 29.320 29.700 0.139 0.000 0.746 163 E HN 0.356 nan 8.360 nan 0.000 0.452 164 F N 1.638 121.603 119.950 0.026 0.000 2.069 164 F HA -0.234 4.293 4.527 0.000 0.000 0.298 164 F C 2.182 177.988 175.800 0.011 0.000 1.113 164 F CA 1.643 59.646 58.000 0.004 0.000 1.214 164 F CB -0.558 38.429 39.000 -0.020 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.610 123.427 122.820 -0.004 0.000 1.902 165 A HA -0.137 4.184 4.320 0.001 0.000 0.217 165 A C 2.315 179.847 177.584 -0.087 0.000 1.181 165 A CA 1.854 53.813 52.037 -0.129 0.000 0.623 165 A CB -1.257 17.756 19.000 0.022 0.000 0.818 165 A HN 0.514 nan 8.150 nan 0.000 0.443 166 L N -0.891 120.338 121.223 0.011 0.000 2.201 166 L HA -0.146 4.195 4.340 0.001 0.000 0.212 166 L C 2.998 179.852 176.870 -0.026 0.000 1.105 166 L CA 0.800 55.645 54.840 0.009 0.000 0.775 166 L CB -0.443 41.646 42.059 0.049 0.000 0.913 166 L HN 0.443 nan 8.230 nan 0.000 0.440 167 A N 0.340 123.135 122.820 -0.042 0.000 1.930 167 A HA -0.136 4.184 4.320 0.001 0.000 0.217 167 A C 2.202 179.724 177.584 -0.103 0.000 1.175 167 A CA 1.237 53.242 52.037 -0.052 0.000 0.627 167 A CB -0.509 18.476 19.000 -0.024 0.000 0.815 167 A HN 0.334 nan 8.150 nan 0.000 0.443 168 I N -0.489 119.964 120.570 -0.195 0.000 2.179 168 I HA -0.220 3.951 4.170 0.001 0.000 0.242 168 I C 2.350 178.404 176.117 -0.105 0.000 1.088 168 I CA 1.174 62.358 61.300 -0.194 0.000 1.357 168 I CB -0.431 37.383 38.000 -0.310 0.000 1.051 168 I HN 0.143 nan 8.210 nan 0.000 0.409 169 V N 0.862 120.725 119.914 -0.085 0.000 2.287 169 V HA -0.337 3.783 4.120 0.001 0.000 0.248 169 V C 2.526 178.600 176.094 -0.032 0.000 1.053 169 V CA 2.346 64.619 62.300 -0.045 0.000 1.027 169 V CB -0.714 31.093 31.823 -0.026 0.000 0.646 169 V HN 0.523 nan 8.190 nan 0.000 0.447 170 E N 0.227 120.409 120.200 -0.030 0.000 2.077 170 E HA -0.233 4.118 4.350 0.001 0.000 0.193 170 E C 2.217 178.805 176.600 -0.020 0.000 0.989 170 E CA 1.397 57.786 56.400 -0.019 0.000 0.800 170 E CB -0.253 29.439 29.700 -0.014 0.000 0.746 170 E HN 0.564 nan 8.360 nan 0.000 0.452 171 A N 0.382 123.185 122.820 -0.029 0.000 1.933 171 A HA -0.145 4.175 4.320 0.001 0.000 0.218 171 A C 2.004 179.578 177.584 -0.018 0.000 1.175 171 A CA 1.143 53.167 52.037 -0.023 0.000 0.628 171 A CB -0.309 18.672 19.000 -0.031 0.000 0.814 171 A HN 0.287 nan 8.150 nan 0.000 0.444 172 L N -0.954 120.255 121.223 -0.022 0.000 2.168 172 L HA 0.126 4.467 4.340 0.001 0.000 0.203 172 L C 1.314 178.178 176.870 -0.010 0.000 1.078 172 L CA 1.449 56.281 54.840 -0.014 0.000 0.780 172 L CB -0.446 41.603 42.059 -0.016 0.000 0.939 172 L HN 0.282 nan 8.230 nan 0.000 0.451 173 N N -0.931 117.762 118.700 -0.011 0.000 2.171 173 N HA 0.368 5.109 4.740 0.001 0.000 0.212 173 N C 0.339 175.845 175.510 -0.006 0.000 1.184 173 N CA 0.800 53.845 53.050 -0.007 0.000 0.888 173 N CB 1.262 39.745 38.487 -0.007 0.000 1.038 173 N HN 0.237 nan 8.380 nan 0.000 0.517 174 G N 0.802 109.598 108.800 -0.008 0.000 2.612 174 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 174 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 174 G C 0.302 175.199 174.900 -0.005 0.000 1.274 174 G CA -0.443 44.654 45.100 -0.005 0.000 0.849 174 G HN 0.086 nan 8.290 nan 0.000 0.595 175 K N -0.120 120.278 120.400 -0.003 0.000 2.097 175 K HA -0.083 4.238 4.320 0.001 0.000 0.206 175 K C 2.273 178.872 176.600 -0.002 0.000 1.049 175 K CA 1.736 58.022 56.287 -0.002 0.000 0.933 175 K CB 0.007 32.507 32.500 -0.001 0.000 0.717 175 K HN 0.614 nan 8.250 nan 0.000 0.442 176 E N 0.722 120.921 120.200 -0.002 0.000 2.072 176 E HA -0.153 4.197 4.350 0.001 0.000 0.191 176 E C 1.912 178.511 176.600 -0.002 0.000 0.985 176 E CA 0.880 57.279 56.400 -0.002 0.000 0.801 176 E CB 0.214 29.913 29.700 -0.002 0.000 0.750 176 E HN 0.008 nan 8.360 nan 0.000 0.452 177 V N 1.163 121.076 119.914 -0.002 0.000 2.343 177 V HA -0.261 3.859 4.120 0.001 0.000 0.247 177 V C 2.418 178.511 176.094 -0.001 0.000 1.051 177 V CA 1.740 64.039 62.300 -0.002 0.000 1.036 177 V CB -0.716 31.106 31.823 -0.002 0.000 0.654 177 V HN 0.442 nan 8.190 nan 0.000 0.451 178 A N 0.079 122.898 122.820 -0.002 0.000 1.908 178 A HA -0.190 4.130 4.320 0.001 0.000 0.218 178 A C 2.423 180.008 177.584 0.001 0.000 1.181 178 A CA 2.314 54.352 52.037 0.000 0.000 0.627 178 A CB -0.822 18.177 19.000 -0.001 0.000 0.818 178 A HN 0.588 nan 8.150 nan 0.000 0.445 179 A N -0.903 121.916 122.820 -0.001 0.000 1.930 179 A HA -0.190 4.130 4.320 0.001 0.000 0.217 179 A C 2.114 179.696 177.584 -0.005 0.000 1.175 179 A CA 1.666 53.702 52.037 -0.003 0.000 0.627 179 A CB -0.536 18.462 19.000 -0.003 0.000 0.815 179 A HN 0.663 nan 8.150 nan 0.000 0.443 180 Q N -0.600 119.198 119.800 -0.003 0.000 2.084 180 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 180 Q C 2.093 178.091 176.000 -0.004 0.000 0.978 180 Q CA 1.640 57.441 55.803 -0.004 0.000 0.844 180 Q CB -0.310 28.426 28.738 -0.003 0.000 0.898 180 Q HN 0.476 nan 8.270 nan 0.000 0.426 181 V N 1.194 121.107 119.914 -0.001 0.000 2.427 181 V HA -0.249 3.871 4.120 0.001 0.000 0.248 181 V C 2.232 178.325 176.094 -0.003 0.000 1.051 181 V CA 1.773 64.075 62.300 0.003 0.000 1.048 181 V CB -0.455 31.375 31.823 0.011 0.000 0.666 181 V HN 0.314 nan 8.190 nan 0.000 0.456 182 K N 0.455 120.851 120.400 -0.006 0.000 2.057 182 K HA -0.168 4.152 4.320 0.001 0.000 0.207 182 K C 2.204 178.782 176.600 -0.038 0.000 1.049 182 K CA 1.530 57.806 56.287 -0.020 0.000 0.931 182 K CB -0.331 32.162 32.500 -0.012 0.000 0.714 182 K HN 0.406 nan 8.250 nan 0.000 0.440 183 A N 1.575 124.378 122.820 -0.028 0.000 1.883 183 A HA -0.081 4.239 4.320 0.001 0.000 0.217 183 A C -0.535 177.025 177.584 -0.040 0.000 1.186 183 A CA 1.219 53.237 52.037 -0.032 0.000 0.624 183 A CB -1.459 17.528 19.000 -0.021 0.000 0.822 183 A HN 0.384 nan 8.150 nan 0.000 0.444 184 P HA 0.030 nan 4.420 nan 0.000 0.237 184 P C 0.944 178.212 177.300 -0.053 0.000 1.178 184 P CA 0.452 63.532 63.100 -0.034 0.000 0.766 184 P CB -0.032 31.657 31.700 -0.020 0.000 0.876 185 L N -1.564 119.611 121.223 -0.080 0.000 2.395 185 L HA -0.018 4.323 4.340 0.001 0.000 0.218 185 L C 0.389 177.155 176.870 -0.174 0.000 1.130 185 L CA 0.126 54.881 54.840 -0.141 0.000 0.826 185 L CB -0.527 41.404 42.059 -0.213 0.000 0.941 185 L HN -0.247 nan 8.230 nan 0.000 0.451 186 V N -0.023 119.816 119.914 -0.126 0.000 6.110 186 V HA -0.260 3.861 4.120 0.001 0.000 0.322 186 V C 0.162 176.165 176.094 -0.151 0.000 0.518 186 V CA 0.337 62.570 62.300 -0.112 0.000 0.655 186 V CB -2.454 29.319 31.823 -0.084 0.000 0.283 186 V HN 0.225 nan 8.190 nan 0.000 0.990 187 L N 0.176 121.301 121.223 -0.163 0.000 2.399 187 L HA 0.436 4.777 4.340 0.001 0.000 0.266 187 L C 1.033 177.851 176.870 -0.087 0.000 1.114 187 L CA -0.236 54.503 54.840 -0.168 0.000 0.804 187 L CB 0.966 42.919 42.059 -0.177 0.000 1.146 187 L HN 0.330 nan 8.230 nan 0.000 0.451 188 K N 0.000 120.364 120.400 -0.060 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 188 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543