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 1pma_1_M DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.589 174.700 -0.185 0.000 1.109 13 T CA 0.000 62.030 62.100 -0.116 0.000 1.349 13 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 14 V N -0.221 119.573 119.914 -0.200 0.000 3.202 14 V HA 0.536 nan 4.120 nan 0.000 0.306 14 V C -1.519 174.413 176.094 -0.270 0.000 1.283 14 V CA -2.316 59.835 62.300 -0.249 0.000 1.065 14 V CB 2.697 34.477 31.823 -0.072 0.000 1.079 14 V HN -0.101 7.998 8.190 -0.153 0.000 0.448 15 F N 0.032 119.951 119.950 -0.050 0.000 2.443 15 F HA 0.335 nan 4.527 nan 0.000 0.353 15 F C 0.277 176.050 175.800 -0.045 0.000 1.101 15 F CA -0.077 57.881 58.000 -0.071 0.000 1.226 15 F CB 0.833 39.794 39.000 -0.065 0.000 1.140 15 F HN 0.010 8.337 8.300 0.045 0.000 0.557 16 S N 3.728 119.501 115.700 0.122 0.000 2.632 16 S HA 0.336 nan 4.470 nan 0.000 0.267 16 S C -0.616 174.041 174.600 0.094 0.000 1.276 16 S CA -1.584 56.681 58.200 0.108 0.000 0.998 16 S CB -0.249 62.943 63.200 -0.013 0.000 0.953 16 S HN 0.412 8.749 8.310 0.044 0.000 0.547 17 P HA -0.101 nan 4.420 nan 0.000 0.229 17 P C -1.394 175.919 177.300 0.022 0.000 1.150 17 P CA 2.103 65.235 63.100 0.052 0.000 0.765 17 P CB -0.309 31.427 31.700 0.061 0.000 0.783 18 D N -5.730 114.680 120.400 0.017 0.000 2.395 18 D HA -0.055 nan 4.640 nan 0.000 0.213 18 D C 0.668 176.942 176.300 -0.043 0.000 1.110 18 D CA -0.592 53.401 54.000 -0.011 0.000 0.835 18 D CB -0.765 40.040 40.800 0.008 0.000 0.965 18 D HN -0.482 7.831 8.370 0.027 0.073 0.505 19 G N 1.579 110.359 108.800 -0.034 0.000 2.248 19 G HA2 -0.499 nan 3.960 nan 0.000 0.252 19 G HA3 -0.499 nan 3.960 nan 0.000 0.252 19 G C -1.412 173.520 174.900 0.053 0.000 1.085 19 G CA 0.306 45.392 45.100 -0.022 0.000 0.845 19 G HN 0.177 8.288 8.290 -0.007 0.175 0.494 20 R N -1.878 118.606 120.500 -0.027 0.000 2.744 20 R HA 0.386 nan 4.340 nan 0.000 0.279 20 R C -1.194 174.913 176.300 -0.322 0.000 0.977 20 R CA -1.799 54.173 56.100 -0.212 0.000 0.906 20 R CB 3.491 33.503 30.300 -0.480 0.000 1.197 20 R HN 0.026 8.261 8.270 -0.059 0.000 0.463 21 L N 3.348 124.385 121.223 -0.310 0.000 2.288 21 L HA 0.275 nan 4.340 nan 0.000 0.283 21 L C 0.133 176.803 176.870 -0.333 0.000 1.072 21 L CA -2.344 52.304 54.840 -0.320 0.000 0.862 21 L CB -2.019 39.876 42.059 -0.273 0.000 1.245 21 L HN 0.789 8.878 8.230 -0.235 0.000 0.432 22 F N 5.210 124.996 119.950 -0.273 0.000 2.161 22 F HA -0.470 nan 4.527 nan 0.000 0.300 22 F C 1.669 176.977 175.800 -0.819 0.000 1.089 22 F CA 4.362 62.042 58.000 -0.533 0.000 1.282 22 F CB -0.199 38.480 39.000 -0.535 0.000 1.010 22 F HN -0.083 8.050 8.300 -0.278 0.000 0.485 23 Q N -2.205 117.403 119.800 -0.320 0.000 2.124 23 Q HA -0.292 nan 4.340 nan 0.000 0.202 23 Q C 2.531 178.470 176.000 -0.103 0.000 0.977 23 Q CA 3.235 58.912 55.803 -0.209 0.000 0.850 23 Q CB -0.663 28.029 28.738 -0.077 0.000 0.901 23 Q HN 0.076 8.216 8.270 -0.198 0.012 0.429 24 V N 0.830 120.682 119.914 -0.105 0.000 2.515 24 V HA -0.330 nan 4.120 nan 0.000 0.250 24 V C 1.724 177.816 176.094 -0.002 0.000 1.058 24 V CA 3.201 65.479 62.300 -0.037 0.000 1.064 24 V CB -0.431 31.363 31.823 -0.049 0.000 0.675 24 V HN -0.482 7.620 8.190 -0.147 0.000 0.461 25 E N 0.552 120.729 120.200 -0.039 0.000 2.017 25 E HA -0.345 nan 4.350 nan 0.000 0.193 25 E C 2.489 179.224 176.600 0.225 0.000 0.997 25 E CA 3.234 59.675 56.400 0.069 0.000 0.804 25 E CB -0.583 29.171 29.700 0.090 0.000 0.757 25 E HN -0.491 7.690 8.360 -0.129 0.101 0.448 26 Y N -1.365 118.996 120.300 0.102 0.000 2.193 26 Y HA -0.351 nan 4.550 nan 0.000 0.285 26 Y C 2.272 178.199 175.900 0.045 0.000 1.166 26 Y CA 0.532 58.673 58.100 0.068 0.000 1.181 26 Y CB -1.588 36.907 38.460 0.059 0.000 0.976 26 Y HN 0.164 8.408 8.280 -0.059 0.000 0.520 27 A N -1.645 121.295 122.820 0.200 0.000 1.877 27 A HA -0.380 nan 4.320 nan 0.000 0.216 27 A C 2.187 179.829 177.584 0.096 0.000 1.186 27 A CA 2.812 54.919 52.037 0.117 0.000 0.620 27 A CB -0.834 18.215 19.000 0.082 0.000 0.822 27 A HN -0.235 8.012 8.150 0.175 0.009 0.443 28 R N -2.123 118.436 120.500 0.098 0.000 2.103 28 R HA -0.434 nan 4.340 nan 0.000 0.242 28 R C 2.597 178.942 176.300 0.074 0.000 1.142 28 R CA 3.425 59.572 56.100 0.077 0.000 0.960 28 R CB -0.375 29.971 30.300 0.076 0.000 0.858 28 R HN -0.495 7.761 8.270 0.104 0.077 0.439 29 E N -1.364 118.895 120.200 0.098 0.000 2.086 29 E HA -0.344 nan 4.350 nan 0.000 0.200 29 E C 2.070 178.697 176.600 0.045 0.000 1.012 29 E CA 2.858 59.300 56.400 0.071 0.000 0.812 29 E CB -0.777 28.966 29.700 0.071 0.000 0.743 29 E HN -0.403 7.952 8.360 0.138 0.087 0.453 30 A N -2.160 120.689 122.820 0.049 0.000 1.978 30 A HA -0.165 nan 4.320 nan 0.000 0.220 30 A C 1.882 179.479 177.584 0.022 0.000 1.170 30 A CA 2.595 54.651 52.037 0.031 0.000 0.636 30 A CB -0.655 18.366 19.000 0.035 0.000 0.810 30 A HN -0.357 7.763 8.150 0.069 0.072 0.448 31 V N -4.698 115.232 119.914 0.027 0.000 2.871 31 V HA -0.121 nan 4.120 nan 0.000 0.256 31 V C 1.513 177.612 176.094 0.007 0.000 1.082 31 V CA 2.455 64.764 62.300 0.014 0.000 1.105 31 V CB -0.264 31.567 31.823 0.014 0.000 0.713 31 V HN -0.363 7.719 8.190 0.038 0.130 0.473 32 K N 0.859 121.268 120.400 0.015 0.000 2.057 32 K HA -0.309 nan 4.320 nan 0.000 0.206 32 K C 2.139 178.742 176.600 0.004 0.000 1.050 32 K CA 3.345 59.638 56.287 0.011 0.000 0.935 32 K CB -0.191 32.320 32.500 0.019 0.000 0.715 32 K HN -0.395 7.740 8.250 0.024 0.129 0.439 33 K N -3.051 117.352 120.400 0.005 0.000 2.569 33 K HA -0.149 nan 4.320 nan 0.000 0.193 33 K C 0.142 176.740 176.600 -0.004 0.000 1.026 33 K CA -0.071 56.216 56.287 -0.000 0.000 1.093 33 K CB -0.677 31.823 32.500 0.000 0.000 0.849 33 K HN -0.754 7.490 8.250 0.009 0.012 0.509 34 G N -0.805 107.991 108.800 -0.006 0.000 2.511 34 G HA2 0.164 nan 3.960 nan 0.000 0.316 34 G HA3 0.164 nan 3.960 nan 0.000 0.316 34 G C -1.755 173.135 174.900 -0.017 0.000 1.210 34 G CA -2.380 42.713 45.100 -0.012 0.000 0.969 34 G HN -0.827 7.253 8.290 -0.005 0.207 0.492 35 S N -1.981 113.706 115.700 -0.022 0.000 2.580 35 S HA -0.156 nan 4.470 nan 0.000 0.261 35 S C -0.075 174.505 174.600 -0.033 0.000 1.366 35 S CA 0.703 58.888 58.200 -0.026 0.000 0.996 35 S CB 0.860 64.042 63.200 -0.030 0.000 0.902 35 S HN 0.120 8.416 8.310 -0.022 0.000 0.566 36 T N 1.682 116.215 114.554 -0.035 0.000 2.794 36 T HA 0.552 nan 4.350 nan 0.000 0.280 36 T C -2.102 172.564 174.700 -0.057 0.000 0.987 36 T CA -1.226 60.848 62.100 -0.043 0.000 0.993 36 T CB 0.945 69.793 68.868 -0.034 0.000 0.939 36 T HN 0.303 8.524 8.240 -0.032 0.000 0.449 37 A N 6.356 129.134 122.820 -0.070 0.000 2.594 37 A HA 1.236 nan 4.320 nan 0.000 0.291 37 A C -3.061 174.464 177.584 -0.099 0.000 1.105 37 A CA -1.373 50.614 52.037 -0.084 0.000 0.694 37 A CB 3.482 22.431 19.000 -0.086 0.000 1.291 37 A HN 0.909 9.017 8.150 -0.070 0.000 0.410 38 L N -6.281 114.879 121.223 -0.104 0.000 2.801 38 L HA 0.984 nan 4.340 nan 0.000 0.264 38 L C -1.931 174.879 176.870 -0.100 0.000 1.086 38 L CA -1.423 53.348 54.840 -0.116 0.000 0.920 38 L CB 3.298 45.286 42.059 -0.118 0.000 1.529 38 L HN 1.080 9.250 8.230 -0.100 0.000 0.399 39 G N -4.519 104.222 108.800 -0.098 0.000 2.703 39 G HA2 0.815 nan 3.960 nan 0.000 0.294 39 G HA3 0.815 nan 3.960 nan 0.000 0.294 39 G C -3.318 171.552 174.900 -0.051 0.000 1.451 39 G CA 0.507 45.575 45.100 -0.054 0.000 0.869 39 G HN 0.416 8.630 8.290 -0.126 0.000 0.516 40 M N -3.684 115.926 119.600 0.018 0.000 2.520 40 M HA 0.756 nan 4.480 nan 0.000 0.280 40 M C -2.236 174.138 176.300 0.124 0.000 1.232 40 M CA -0.532 54.794 55.300 0.043 0.000 0.892 40 M CB 4.363 37.035 32.600 0.120 0.000 1.728 40 M HN 0.478 8.801 8.290 0.055 0.000 0.475 41 K N -0.230 120.229 120.400 0.098 0.000 2.185 41 K HA 0.681 nan 4.320 nan 0.000 0.271 41 K C -0.371 176.360 176.600 0.217 0.000 1.013 41 K CA 0.788 57.100 56.287 0.042 0.000 0.943 41 K CB 1.160 33.670 32.500 0.016 0.000 0.998 41 K HN 0.558 8.735 8.250 0.054 0.106 0.468 42 F N -1.997 118.001 119.950 0.080 0.000 3.084 42 F HA 0.655 nan 4.527 nan 0.000 0.336 42 F C 0.050 175.869 175.800 0.032 0.000 1.230 42 F CA -2.195 55.842 58.000 0.060 0.000 0.993 42 F CB 0.677 39.700 39.000 0.038 0.000 1.496 42 F HN 0.536 8.552 8.300 -0.473 0.000 0.522 43 A N 3.012 126.179 122.820 0.577 0.000 1.997 43 A HA -0.434 nan 4.320 nan 0.000 0.237 43 A C -0.266 177.370 177.584 0.087 0.000 1.807 43 A CA 2.889 55.118 52.037 0.320 0.000 0.863 43 A CB -0.450 18.794 19.000 0.407 0.000 0.821 43 A HN 0.426 8.908 8.150 0.720 0.100 0.500 44 N N -0.286 118.422 118.700 0.014 0.000 2.588 44 N HA 0.172 nan 4.740 nan 0.000 0.298 44 N C -1.628 173.726 175.510 -0.259 0.000 1.718 44 N CA -1.159 51.836 53.050 -0.092 0.000 0.888 44 N CB 0.864 39.353 38.487 0.004 0.000 1.389 44 N HN 0.043 8.520 8.380 0.162 0.000 0.491 45 G N -1.916 106.482 108.800 -0.669 0.000 2.494 45 G HA2 0.581 nan 3.960 nan 0.000 0.308 45 G HA3 0.581 nan 3.960 nan 0.000 0.308 45 G C -3.838 170.395 174.900 -1.112 0.000 1.263 45 G CA 0.629 45.275 45.100 -0.757 0.000 0.840 45 G HN -0.847 6.930 8.290 -0.855 0.000 0.479 46 V N -1.370 118.090 119.914 -0.757 0.000 3.087 46 V HA 1.071 nan 4.120 nan 0.000 0.306 46 V C -2.542 173.558 176.094 0.010 0.000 1.187 46 V CA -2.328 59.748 62.300 -0.373 0.000 0.999 46 V CB 4.016 35.747 31.823 -0.153 0.000 1.049 46 V HN 0.321 8.187 8.190 -0.539 0.000 0.431 47 L N 1.340 122.693 121.223 0.216 0.000 2.409 47 L HA 1.160 nan 4.340 nan 0.000 0.262 47 L C -2.786 174.133 176.870 0.083 0.000 0.992 47 L CA -1.358 53.600 54.840 0.197 0.000 0.817 47 L CB 3.963 46.145 42.059 0.205 0.000 1.350 47 L HN 0.285 8.639 8.230 0.207 0.000 0.411 48 L N 1.028 122.277 121.223 0.044 0.000 2.342 48 L HA 1.025 nan 4.340 nan 0.000 0.271 48 L C -2.190 174.626 176.870 -0.089 0.000 1.008 48 L CA -1.078 53.758 54.840 -0.006 0.000 0.818 48 L CB 4.483 46.564 42.059 0.035 0.000 1.296 48 L HN 0.823 9.084 8.230 0.053 0.000 0.427 49 I N 3.366 123.875 120.570 -0.103 0.000 2.710 49 I HA 0.628 nan 4.170 nan 0.000 0.290 49 I C -3.281 172.773 176.117 -0.105 0.000 1.318 49 I CA -0.953 60.268 61.300 -0.132 0.000 1.045 49 I CB 4.185 42.081 38.000 -0.173 0.000 1.307 49 I HN 0.953 9.111 8.210 -0.088 0.000 0.424 50 S N 6.994 122.638 115.700 -0.094 0.000 2.568 50 S HA 0.631 nan 4.470 nan 0.000 0.293 50 S C -2.228 172.333 174.600 -0.064 0.000 1.089 50 S CA -1.952 56.201 58.200 -0.077 0.000 0.945 50 S CB 2.611 65.768 63.200 -0.071 0.000 1.077 50 S HN 0.947 9.198 8.310 -0.098 0.000 0.485 51 D N 4.298 124.666 120.400 -0.054 0.000 2.352 51 D HA 0.099 nan 4.640 nan 0.000 0.245 51 D C -1.940 174.341 176.300 -0.032 0.000 1.224 51 D CA -0.823 53.153 54.000 -0.040 0.000 0.879 51 D CB 0.883 41.663 40.800 -0.034 0.000 1.057 51 D HN 0.201 8.538 8.370 -0.055 0.000 0.491 52 K N 6.088 126.472 120.400 -0.027 0.000 2.142 52 K HA -0.047 nan 4.320 nan 0.000 0.250 52 K C -0.963 175.629 176.600 -0.013 0.000 1.148 52 K CA -0.696 55.579 56.287 -0.020 0.000 1.040 52 K CB -0.342 32.148 32.500 -0.017 0.000 1.569 52 K HN -0.262 7.971 8.250 -0.028 0.000 0.361 53 K N 4.403 124.795 120.400 -0.013 0.000 2.285 53 K HA 0.110 nan 4.320 nan 0.000 0.286 53 K C -1.097 175.499 176.600 -0.007 0.000 1.072 53 K CA -0.355 55.926 56.287 -0.009 0.000 0.913 53 K CB 0.886 33.380 32.500 -0.009 0.000 1.067 53 K HN -0.432 7.787 8.250 -0.017 0.022 0.479 54 V N 3.748 123.660 119.914 -0.004 0.000 2.850 54 V HA 0.236 nan 4.120 nan 0.000 0.315 54 V C -1.012 175.081 176.094 -0.002 0.000 1.064 54 V CA -1.119 61.180 62.300 -0.003 0.000 0.979 54 V CB 1.410 33.232 31.823 -0.001 0.000 1.039 54 V HN 0.256 8.444 8.190 -0.003 0.000 0.452 55 R N 3.008 123.507 120.500 -0.002 0.000 1.792 55 R HA 0.203 nan 4.340 nan 0.000 0.139 55 R C -0.227 176.073 176.300 -0.000 0.000 2.091 55 R CA 0.276 56.375 56.100 -0.001 0.000 1.697 55 R CB 0.614 30.913 30.300 -0.002 0.000 1.340 55 R HN 0.157 8.426 8.270 -0.002 0.000 0.481 56 S N -0.949 114.751 115.700 -0.000 0.000 2.576 56 S HA 0.118 nan 4.470 nan 0.000 0.272 56 S C 1.772 176.372 174.600 0.001 0.000 1.352 56 S CA -0.287 57.913 58.200 0.000 0.000 1.021 56 S CB 0.667 63.867 63.200 0.000 0.000 0.887 56 S HN -0.053 8.256 8.310 -0.001 0.000 0.542 57 R N 2.140 122.641 120.500 0.001 0.000 2.153 57 R HA -0.118 nan 4.340 nan 0.000 0.218 57 R C 0.787 177.088 176.300 0.002 0.000 1.072 57 R CA 1.803 57.904 56.100 0.002 0.000 0.990 57 R CB -0.159 30.142 30.300 0.002 0.000 0.889 57 R HN 0.544 8.815 8.270 0.001 0.000 0.452 58 L N -2.559 118.665 121.223 0.001 0.000 2.549 58 L HA -0.150 nan 4.340 nan 0.000 0.229 58 L C 0.136 177.007 176.870 0.001 0.000 1.158 58 L CA 0.559 55.400 54.840 0.001 0.000 0.842 58 L CB -0.477 41.582 42.059 0.001 0.000 0.952 58 L HN -0.263 7.932 8.230 0.001 0.036 0.452 59 I N -1.176 119.395 120.570 0.001 0.000 2.519 59 I HA -0.059 nan 4.170 nan 0.000 0.287 59 I C 1.049 177.166 176.117 0.001 0.000 1.047 59 I CA -0.932 60.369 61.300 0.000 0.000 1.381 59 I CB 0.135 38.135 38.000 -0.000 0.000 1.417 59 I HN -0.964 7.172 8.210 0.001 0.075 0.540 60 E N 8.100 128.300 120.200 0.001 0.000 2.515 60 E HA -0.004 nan 4.350 nan 0.000 0.315 60 E C -0.240 176.361 176.600 0.002 0.000 1.523 60 E CA -0.998 55.404 56.400 0.002 0.000 1.704 60 E CB -1.967 27.734 29.700 0.002 0.000 1.395 60 E HN 0.455 8.816 8.360 0.001 0.000 0.490 61 Q N 1.523 121.324 119.800 0.002 0.000 2.478 61 Q HA -0.652 nan 4.340 nan 0.000 0.462 61 Q C 0.742 176.744 176.000 0.002 0.000 0.601 61 Q CA 2.221 58.026 55.803 0.003 0.000 0.953 61 Q CB -2.199 26.542 28.738 0.006 0.000 2.612 61 Q HN 0.056 8.232 8.270 0.002 0.096 1.022 62 N N 0.581 119.284 118.700 0.004 0.000 2.202 62 N HA -0.435 nan 4.740 nan 0.000 0.197 62 N C 2.118 177.628 175.510 -0.000 0.000 0.995 62 N CA 2.708 55.761 53.050 0.004 0.000 0.894 62 N CB -0.437 38.054 38.487 0.008 0.000 1.010 62 N HN 0.276 8.660 8.380 0.007 0.000 0.453 63 S N 0.625 116.325 115.700 -0.000 0.000 2.423 63 S HA -0.314 nan 4.470 nan 0.000 0.238 63 S C 1.377 175.975 174.600 -0.005 0.000 1.028 63 S CA 3.010 61.209 58.200 -0.002 0.000 1.000 63 S CB 0.065 63.264 63.200 -0.000 0.000 0.797 63 S HN -0.359 7.912 8.310 0.001 0.040 0.487 64 I N 1.199 121.766 120.570 -0.006 0.000 2.571 64 I HA -0.073 nan 4.170 nan 0.000 0.282 64 I C -1.998 174.111 176.117 -0.014 0.000 1.085 64 I CA -1.339 59.955 61.300 -0.009 0.000 1.677 64 I CB -0.568 37.427 38.000 -0.008 0.000 1.460 64 I HN -0.431 7.738 8.210 -0.004 0.038 0.693 65 E N 2.707 122.897 120.200 -0.016 0.000 2.366 65 E HA -0.131 nan 4.350 nan 0.000 0.266 65 E C -0.960 175.620 176.600 -0.032 0.000 1.015 65 E CA 0.546 56.932 56.400 -0.023 0.000 0.906 65 E CB 0.191 29.877 29.700 -0.024 0.000 0.979 65 E HN -0.541 7.727 8.360 -0.013 0.084 0.443 66 K N 3.518 123.894 120.400 -0.040 0.000 2.276 66 K HA 0.066 nan 4.320 nan 0.000 0.198 66 K C 0.226 176.785 176.600 -0.068 0.000 1.052 66 K CA 0.758 57.015 56.287 -0.051 0.000 0.984 66 K CB 1.390 33.860 32.500 -0.050 0.000 0.836 66 K HN -0.053 8.646 8.250 -0.038 -0.471 0.490 67 I N -0.053 120.474 120.570 -0.071 0.000 2.352 67 I HA -0.074 nan 4.170 nan 0.000 0.290 67 I C -0.724 175.333 176.117 -0.100 0.000 1.036 67 I CA 0.089 61.333 61.300 -0.094 0.000 1.336 67 I CB 0.029 37.975 38.000 -0.090 0.000 1.407 67 I HN -0.562 7.929 8.210 -0.060 -0.317 0.497 68 Q N 7.251 126.981 119.800 -0.116 0.000 2.394 68 Q HA 0.393 nan 4.340 nan 0.000 0.273 68 Q C -1.686 174.230 176.000 -0.139 0.000 1.089 68 Q CA -2.060 53.681 55.803 -0.103 0.000 0.812 68 Q CB 4.201 32.900 28.738 -0.065 0.000 1.353 68 Q HN 0.616 8.811 8.270 -0.126 0.000 0.438 69 L N 1.816 122.961 121.223 -0.129 0.000 2.334 69 L HA 0.406 nan 4.340 nan 0.000 0.277 69 L C 0.012 176.855 176.870 -0.046 0.000 1.075 69 L CA -0.114 54.640 54.840 -0.144 0.000 0.804 69 L CB 0.974 42.949 42.059 -0.140 0.000 1.174 69 L HN 0.583 8.755 8.230 -0.098 0.000 0.438 70 I N 1.950 122.516 120.570 -0.007 0.000 3.339 70 I HA -0.025 nan 4.170 nan 0.000 0.285 70 I C -0.123 176.022 176.117 0.048 0.000 1.201 70 I CA 1.202 62.529 61.300 0.045 0.000 1.434 70 I CB 1.205 39.265 38.000 0.100 0.000 1.152 70 I HN 0.692 8.885 8.210 -0.027 0.000 0.443 71 D N -2.165 118.275 120.400 0.066 0.000 2.720 71 D HA 0.060 nan 4.640 nan 0.000 0.239 71 D C -1.506 174.889 176.300 0.159 0.000 1.218 71 D CA -0.260 53.809 54.000 0.115 0.000 0.748 71 D CB 2.381 43.264 40.800 0.138 0.000 1.387 71 D HN -0.626 7.773 8.370 0.048 0.000 0.438 72 D N 2.093 122.597 120.400 0.174 0.000 2.276 72 D HA -0.343 nan 4.640 nan 0.000 0.200 72 D C 1.031 177.355 176.300 0.040 0.000 1.004 72 D CA 3.242 57.286 54.000 0.074 0.000 0.898 72 D CB -0.079 40.709 40.800 -0.020 0.000 0.906 72 D HN 0.503 8.977 8.370 0.173 0.000 0.457 73 Y N -5.646 114.783 120.300 0.216 0.000 2.531 73 Y HA 0.167 nan 4.550 nan 0.000 0.249 73 Y C -1.487 174.618 175.900 0.341 0.000 1.168 73 Y CA -1.172 57.075 58.100 0.244 0.000 1.226 73 Y CB -0.255 38.274 38.460 0.115 0.000 1.177 73 Y HN -0.612 8.097 8.280 0.528 -0.112 0.527 74 V N -1.423 118.765 119.914 0.457 0.000 2.817 74 V HA 0.692 nan 4.120 nan 0.000 0.303 74 V C -2.828 173.330 176.094 0.107 0.000 1.151 74 V CA -1.534 60.990 62.300 0.373 0.000 0.929 74 V CB 3.727 35.702 31.823 0.254 0.000 1.030 74 V HN 0.135 8.365 8.190 0.347 0.167 0.427 75 A N 6.852 129.682 122.820 0.016 0.000 2.527 75 A HA 1.158 nan 4.320 nan 0.000 0.293 75 A C -3.067 174.508 177.584 -0.014 0.000 1.117 75 A CA -2.052 49.860 52.037 -0.209 0.000 0.723 75 A CB 4.298 22.852 19.000 -0.743 0.000 1.313 75 A HN 1.125 9.430 8.150 0.258 0.000 0.411 76 A N -1.914 120.851 122.820 -0.092 0.000 2.539 76 A HA 0.983 nan 4.320 nan 0.000 0.296 76 A C -2.904 174.556 177.584 -0.207 0.000 1.073 76 A CA -1.348 50.568 52.037 -0.201 0.000 0.700 76 A CB 3.760 22.507 19.000 -0.421 0.000 1.296 76 A HN 0.660 8.733 8.150 -0.128 0.000 0.405 77 V N -0.030 119.742 119.914 -0.236 0.000 2.914 77 V HA 0.810 nan 4.120 nan 0.000 0.314 77 V C -2.443 173.530 176.094 -0.202 0.000 1.084 77 V CA -2.095 60.101 62.300 -0.174 0.000 0.963 77 V CB 3.944 35.689 31.823 -0.131 0.000 1.025 77 V HN 0.147 8.161 8.190 -0.294 0.000 0.432 78 T N 6.631 121.097 114.554 -0.147 0.000 2.887 78 T HA 0.770 nan 4.350 nan 0.000 0.292 78 T C -2.250 172.399 174.700 -0.086 0.000 1.087 78 T CA -1.565 60.457 62.100 -0.130 0.000 1.009 78 T CB 2.251 71.050 68.868 -0.114 0.000 1.203 78 T HN 0.116 8.286 8.240 -0.117 0.000 0.518 79 S N 1.953 117.613 115.700 -0.068 0.000 2.543 79 S HA 0.367 nan 4.470 nan 0.000 0.273 79 S C -1.959 172.626 174.600 -0.025 0.000 1.152 79 S CA 0.130 58.303 58.200 -0.045 0.000 0.910 79 S CB 1.295 64.466 63.200 -0.048 0.000 1.105 79 S HN 0.792 9.059 8.310 -0.072 0.000 0.465 80 G N 3.704 112.496 108.800 -0.014 0.000 2.250 80 G HA2 -0.073 nan 3.960 nan 0.000 0.252 80 G HA3 -0.073 nan 3.960 nan 0.000 0.252 80 G C -2.226 172.676 174.900 0.003 0.000 1.325 80 G CA -0.310 44.790 45.100 0.000 0.000 1.091 80 G HN 0.036 8.316 8.290 -0.017 0.000 0.476 81 L N 2.962 124.192 121.223 0.012 0.000 2.597 81 L HA -0.007 nan 4.340 nan 0.000 0.271 81 L C 1.484 178.361 176.870 0.011 0.000 1.157 81 L CA 0.449 55.295 54.840 0.011 0.000 0.928 81 L CB -1.757 40.309 42.059 0.013 0.000 1.216 81 L HN 0.264 8.505 8.230 0.019 0.000 0.481 82 V N 9.117 129.033 119.914 0.004 0.000 2.250 82 V HA -0.495 nan 4.120 nan 0.000 0.253 82 V C 1.310 177.411 176.094 0.012 0.000 1.065 82 V CA 4.051 66.353 62.300 0.003 0.000 1.039 82 V CB -0.159 31.664 31.823 -0.001 0.000 0.647 82 V HN 0.536 8.726 8.190 0.001 0.000 0.446 83 A N -2.286 120.542 122.820 0.014 0.000 1.859 83 A HA -0.332 nan 4.320 nan 0.000 0.217 83 A C 1.761 179.370 177.584 0.042 0.000 1.198 83 A CA 3.454 55.504 52.037 0.022 0.000 0.629 83 A CB -0.954 18.054 19.000 0.013 0.000 0.830 83 A HN 0.347 8.502 8.150 0.009 0.000 0.446 84 D N -0.197 120.233 120.400 0.050 0.000 2.116 84 D HA -0.399 nan 4.640 nan 0.000 0.193 84 D C 2.023 178.389 176.300 0.110 0.000 0.998 84 D CA 3.085 57.155 54.000 0.117 0.000 0.836 84 D CB -0.728 40.146 40.800 0.123 0.000 0.951 84 D HN -0.290 8.099 8.370 0.031 0.000 0.449 85 A N -0.432 122.420 122.820 0.054 0.000 1.873 85 A HA -0.362 nan 4.320 nan 0.000 0.218 85 A C 1.890 179.487 177.584 0.022 0.000 1.193 85 A CA 3.195 55.242 52.037 0.018 0.000 0.629 85 A CB -0.648 18.349 19.000 -0.006 0.000 0.826 85 A HN -0.100 8.076 8.150 0.043 0.000 0.447 86 R N -1.589 118.928 120.500 0.028 0.000 2.097 86 R HA -0.351 nan 4.340 nan 0.000 0.236 86 R C 1.922 178.254 176.300 0.054 0.000 1.135 86 R CA 3.427 59.546 56.100 0.032 0.000 0.934 86 R CB 0.071 30.388 30.300 0.028 0.000 0.846 86 R HN -0.331 7.954 8.270 0.026 0.000 0.431 87 V N 0.271 120.229 119.914 0.074 0.000 2.392 87 V HA -0.324 nan 4.120 nan 0.000 0.249 87 V C 1.939 178.094 176.094 0.102 0.000 1.059 87 V CA 3.513 65.874 62.300 0.102 0.000 1.051 87 V CB -0.661 31.243 31.823 0.134 0.000 0.658 87 V HN -0.259 7.974 8.190 0.072 0.000 0.455 88 L N -1.137 120.114 121.223 0.047 0.000 2.093 88 L HA -0.291 nan 4.340 nan 0.000 0.208 88 L C 1.862 178.791 176.870 0.099 0.000 1.085 88 L CA 3.254 58.073 54.840 -0.036 0.000 0.755 88 L CB -0.302 41.668 42.059 -0.148 0.000 0.904 88 L HN -0.033 8.224 8.230 0.058 0.008 0.435 89 V N 0.665 120.631 119.914 0.085 0.000 2.270 89 V HA -0.550 nan 4.120 nan 0.000 0.245 89 V C 2.077 178.238 176.094 0.112 0.000 1.043 89 V CA 4.887 67.249 62.300 0.103 0.000 1.014 89 V CB -1.023 30.827 31.823 0.045 0.000 0.645 89 V HN 0.374 8.509 8.190 0.053 0.087 0.447 90 D N 0.040 120.495 120.400 0.091 0.000 2.123 90 D HA -0.343 nan 4.640 nan 0.000 0.196 90 D C 1.958 178.296 176.300 0.062 0.000 0.992 90 D CA 3.640 57.680 54.000 0.066 0.000 0.833 90 D CB -0.295 40.540 40.800 0.059 0.000 0.954 90 D HN -0.302 8.118 8.370 0.084 0.000 0.455 91 F N 0.610 120.560 119.950 -0.000 0.000 2.065 91 F HA -0.512 nan 4.527 nan 0.000 0.298 91 F C 0.764 176.556 175.800 -0.014 0.000 1.112 91 F CA 3.668 61.661 58.000 -0.012 0.000 1.212 91 F CB -0.099 38.876 39.000 -0.041 0.000 0.975 91 F HN -0.414 8.040 8.300 0.257 0.000 0.476 92 A N -1.746 121.191 122.820 0.194 0.000 1.978 92 A HA -0.405 nan 4.320 nan 0.000 0.220 92 A C 2.239 179.797 177.584 -0.043 0.000 1.170 92 A CA 3.103 55.195 52.037 0.090 0.000 0.636 92 A CB -0.967 18.167 19.000 0.223 0.000 0.810 92 A HN -0.201 8.151 8.150 0.337 0.000 0.448 93 R N -0.929 119.558 120.500 -0.022 0.000 2.070 93 R HA -0.321 nan 4.340 nan 0.000 0.232 93 R C 2.326 178.570 176.300 -0.093 0.000 1.138 93 R CA 3.522 59.601 56.100 -0.035 0.000 0.936 93 R CB 0.085 30.378 30.300 -0.012 0.000 0.839 93 R HN -0.181 8.008 8.270 0.027 0.098 0.429 94 I N -2.720 117.759 120.570 -0.152 0.000 2.226 94 I HA -0.441 nan 4.170 nan 0.000 0.245 94 I C 1.335 177.315 176.117 -0.228 0.000 1.100 94 I CA 3.942 65.136 61.300 -0.177 0.000 1.374 94 I CB -0.342 37.539 38.000 -0.198 0.000 1.057 94 I HN 0.029 8.149 8.210 -0.151 0.000 0.413 95 S N 0.653 116.132 115.700 -0.369 0.000 2.383 95 S HA -0.459 nan 4.470 nan 0.000 0.229 95 S C 2.050 176.549 174.600 -0.168 0.000 1.030 95 S CA 3.535 61.530 58.200 -0.341 0.000 1.002 95 S CB -0.256 62.656 63.200 -0.480 0.000 0.829 95 S HN 0.180 8.199 8.310 -0.485 0.000 0.467 96 A N 0.928 123.671 122.820 -0.129 0.000 1.898 96 A HA -0.242 nan 4.320 nan 0.000 0.216 96 A C 2.377 179.932 177.584 -0.048 0.000 1.181 96 A CA 3.050 55.045 52.037 -0.070 0.000 0.620 96 A CB -0.885 18.092 19.000 -0.039 0.000 0.819 96 A HN -0.138 7.834 8.150 -0.141 0.093 0.442 97 Q N -1.829 117.937 119.800 -0.057 0.000 2.084 97 Q HA -0.369 nan 4.340 nan 0.000 0.202 97 Q C 2.742 178.716 176.000 -0.043 0.000 0.978 97 Q CA 2.543 58.321 55.803 -0.041 0.000 0.844 97 Q CB -0.719 27.991 28.738 -0.047 0.000 0.898 97 Q HN -0.340 7.822 8.270 -0.073 0.064 0.426 98 Q N -0.312 119.448 119.800 -0.066 0.000 2.014 98 Q HA -0.437 nan 4.340 nan 0.000 0.207 98 Q C 2.099 178.085 176.000 -0.023 0.000 0.993 98 Q CA 3.486 59.254 55.803 -0.059 0.000 0.850 98 Q CB -0.336 28.355 28.738 -0.080 0.000 0.916 98 Q HN 0.387 8.601 8.270 -0.093 0.000 0.417 99 E N -0.655 119.552 120.200 0.011 0.000 2.085 99 E HA -0.395 nan 4.350 nan 0.000 0.194 99 E C 2.223 178.883 176.600 0.101 0.000 0.994 99 E CA 3.006 59.471 56.400 0.109 0.000 0.801 99 E CB -0.267 29.496 29.700 0.104 0.000 0.743 99 E HN -0.607 7.743 8.360 -0.016 0.000 0.453 100 K N -1.086 119.336 120.400 0.036 0.000 2.032 100 K HA -0.340 nan 4.320 nan 0.000 0.209 100 K C 2.919 179.524 176.600 0.009 0.000 1.048 100 K CA 3.200 59.501 56.287 0.024 0.000 0.927 100 K CB -0.081 32.421 32.500 0.004 0.000 0.712 100 K HN -0.661 7.597 8.250 0.014 0.000 0.441 101 V N -1.478 118.427 119.914 -0.016 0.000 2.515 101 V HA -0.256 nan 4.120 nan 0.000 0.250 101 V C 1.623 177.675 176.094 -0.071 0.000 1.058 101 V CA 2.910 65.188 62.300 -0.037 0.000 1.064 101 V CB -0.362 31.436 31.823 -0.042 0.000 0.675 101 V HN 0.137 8.316 8.190 -0.018 0.000 0.461 102 T N -0.471 114.016 114.554 -0.113 0.000 2.901 102 T HA -0.107 nan 4.350 nan 0.000 0.252 102 T C 1.153 175.662 174.700 -0.317 0.000 1.035 102 T CA 2.139 64.086 62.100 -0.254 0.000 1.142 102 T CB 0.428 69.063 68.868 -0.388 0.000 0.869 102 T HN -0.274 7.920 8.240 -0.077 0.000 0.442 103 Y N -0.674 119.607 120.300 -0.031 0.000 2.510 103 Y HA 0.160 nan 4.550 nan 0.000 0.273 103 Y C 1.136 177.018 175.900 -0.031 0.000 1.119 103 Y CA 0.794 58.876 58.100 -0.030 0.000 1.286 103 Y CB 0.720 39.160 38.460 -0.033 0.000 1.061 103 Y HN 0.218 8.498 8.280 -0.000 0.000 0.542 104 G N -2.459 106.391 108.800 0.084 0.000 2.176 104 G HA2 -0.403 nan 3.960 nan 0.000 0.253 104 G HA3 -0.403 nan 3.960 nan 0.000 0.253 104 G C -0.678 174.240 174.900 0.031 0.000 0.979 104 G CA -0.049 45.075 45.100 0.039 0.000 0.641 104 G HN -0.207 7.995 8.290 0.060 0.125 0.530 105 S N -1.636 114.095 115.700 0.051 0.000 2.579 105 S HA 0.020 nan 4.470 nan 0.000 0.290 105 S C -1.714 172.882 174.600 -0.007 0.000 1.123 105 S CA -0.178 58.022 58.200 0.000 0.000 0.894 105 S CB 1.350 64.536 63.200 -0.023 0.000 1.095 105 S HN -0.462 7.848 8.310 0.112 0.067 0.450 106 L N 8.377 129.577 121.223 -0.039 0.000 2.395 106 L HA 0.209 nan 4.340 nan 0.000 0.268 106 L C -1.281 175.547 176.870 -0.071 0.000 1.223 106 L CA -0.797 54.015 54.840 -0.047 0.000 1.093 106 L CB -1.412 40.625 42.059 -0.038 0.000 1.349 106 L HN 0.264 8.461 8.230 -0.055 0.000 0.427 107 V N 6.419 126.280 119.914 -0.087 0.000 2.261 107 V HA -0.168 nan 4.120 nan 0.000 0.246 107 V C -1.061 174.990 176.094 -0.073 0.000 1.047 107 V CA 2.435 64.682 62.300 -0.089 0.000 1.015 107 V CB 0.451 32.205 31.823 -0.115 0.000 0.642 107 V HN -0.258 7.973 8.190 -0.098 -0.100 0.446 108 N N -3.711 114.937 118.700 -0.086 0.000 2.407 108 N HA 0.221 nan 4.740 nan 0.000 0.277 108 N C 0.478 175.943 175.510 -0.075 0.000 0.995 108 N CA -1.179 51.834 53.050 -0.062 0.000 0.903 108 N CB 1.533 39.979 38.487 -0.069 0.000 1.218 108 N HN -0.649 7.662 8.380 -0.114 0.000 0.487 109 I N 6.030 126.579 120.570 -0.036 0.000 2.394 109 I HA -0.368 nan 4.170 nan 0.000 0.251 109 I C 0.418 176.395 176.117 -0.233 0.000 1.136 109 I CA 2.362 63.623 61.300 -0.065 0.000 1.425 109 I CB 0.484 38.520 38.000 0.061 0.000 1.079 109 I HN 0.698 9.305 8.210 0.011 -0.390 0.425 110 E N -0.083 119.959 120.200 -0.264 0.000 2.171 110 E HA -0.498 nan 4.350 nan 0.000 0.197 110 E C 1.824 178.168 176.600 -0.426 0.000 0.997 110 E CA 3.603 59.655 56.400 -0.580 0.000 0.810 110 E CB -0.528 29.026 29.700 -0.244 0.000 0.738 110 E HN 0.471 9.071 8.360 -0.086 -0.292 0.467 111 N N -0.963 117.583 118.700 -0.256 0.000 2.142 111 N HA -0.235 nan 4.740 nan 0.000 0.186 111 N C 2.092 177.473 175.510 -0.215 0.000 1.023 111 N CA 2.843 55.775 53.050 -0.198 0.000 0.852 111 N CB 0.172 38.574 38.487 -0.142 0.000 0.998 111 N HN -0.750 7.484 8.380 -0.203 0.023 0.424 112 L N 0.123 121.199 121.223 -0.245 0.000 1.989 112 L HA -0.277 nan 4.340 nan 0.000 0.211 112 L C 1.412 178.049 176.870 -0.388 0.000 1.071 112 L CA 3.181 57.861 54.840 -0.267 0.000 0.749 112 L CB -0.320 41.577 42.059 -0.269 0.000 0.890 112 L HN -0.488 7.512 8.230 -0.234 0.090 0.431 113 V N -1.463 118.104 119.914 -0.578 0.000 2.407 113 V HA -0.546 nan 4.120 nan 0.000 0.248 113 V C 1.608 177.504 176.094 -0.330 0.000 1.055 113 V CA 4.007 65.912 62.300 -0.658 0.000 1.049 113 V CB -0.740 30.688 31.823 -0.659 0.000 0.662 113 V HN -0.562 7.289 8.190 -0.566 0.000 0.455 114 K N -0.578 119.655 120.400 -0.278 0.000 2.063 114 K HA -0.444 nan 4.320 nan 0.000 0.208 114 K C 1.900 178.444 176.600 -0.092 0.000 1.048 114 K CA 4.068 60.263 56.287 -0.154 0.000 0.928 114 K CB -0.441 31.979 32.500 -0.133 0.000 0.713 114 K HN -0.315 7.664 8.250 -0.344 0.065 0.442 115 R N -0.836 119.618 120.500 -0.078 0.000 2.073 115 R HA -0.267 nan 4.340 nan 0.000 0.234 115 R C 2.203 178.527 176.300 0.041 0.000 1.134 115 R CA 3.359 59.470 56.100 0.017 0.000 0.952 115 R CB 0.015 30.355 30.300 0.068 0.000 0.850 115 R HN -0.301 7.897 8.270 -0.121 0.000 0.433 116 V N -0.996 118.928 119.914 0.017 0.000 2.515 116 V HA -0.270 nan 4.120 nan 0.000 0.250 116 V C 1.146 177.156 176.094 -0.140 0.000 1.058 116 V CA 2.799 65.063 62.300 -0.060 0.000 1.064 116 V CB -0.691 31.153 31.823 0.034 0.000 0.675 116 V HN -0.519 7.644 8.190 -0.045 0.000 0.461 117 A N -0.042 122.732 122.820 -0.077 0.000 1.858 117 A HA -0.372 nan 4.320 nan 0.000 0.216 117 A C 1.689 179.247 177.584 -0.044 0.000 1.190 117 A CA 3.694 55.705 52.037 -0.044 0.000 0.617 117 A CB -0.878 18.110 19.000 -0.020 0.000 0.827 117 A HN 0.481 8.500 8.150 -0.084 0.080 0.443 118 D N -1.375 119.005 120.400 -0.034 0.000 2.149 118 D HA -0.327 nan 4.640 nan 0.000 0.198 118 D C 2.598 178.893 176.300 -0.009 0.000 0.990 118 D CA 3.454 57.453 54.000 -0.002 0.000 0.839 118 D CB -0.648 40.159 40.800 0.012 0.000 0.948 118 D HN 0.084 8.431 8.370 -0.037 0.000 0.460 119 Q N -0.558 119.173 119.800 -0.114 0.000 2.096 119 Q HA -0.300 nan 4.340 nan 0.000 0.204 119 Q C 2.560 178.520 176.000 -0.065 0.000 0.982 119 Q CA 2.856 58.542 55.803 -0.196 0.000 0.850 119 Q CB -0.136 28.201 28.738 -0.668 0.000 0.901 119 Q HN -0.261 7.839 8.270 -0.141 0.085 0.422 120 M N -1.355 118.154 119.600 -0.152 0.000 2.132 120 M HA -0.316 nan 4.480 nan 0.000 0.263 120 M C 2.477 178.871 176.300 0.156 0.000 1.065 120 M CA 3.583 58.859 55.300 -0.040 0.000 1.122 120 M CB -0.084 32.458 32.600 -0.097 0.000 1.365 120 M HN -0.386 7.699 8.290 -0.218 0.074 0.411 121 Q N -0.514 119.348 119.800 0.103 0.000 2.135 121 Q HA -0.327 nan 4.340 nan 0.000 0.204 121 Q C 2.857 178.965 176.000 0.180 0.000 0.981 121 Q CA 3.182 59.054 55.803 0.115 0.000 0.856 121 Q CB -0.443 28.339 28.738 0.073 0.000 0.902 121 Q HN 0.159 8.456 8.270 0.044 0.000 0.425 122 Q N -0.810 119.138 119.800 0.246 0.000 2.135 122 Q HA -0.332 nan 4.340 nan 0.000 0.204 122 Q C 2.186 178.354 176.000 0.279 0.000 0.981 122 Q CA 3.172 59.156 55.803 0.300 0.000 0.856 122 Q CB -0.156 28.712 28.738 0.216 0.000 0.902 122 Q HN -0.095 8.293 8.270 0.215 0.011 0.425 123 Y N -3.104 117.287 120.300 0.152 0.000 2.509 123 Y HA -0.151 nan 4.550 nan 0.000 0.293 123 Y C 1.508 177.440 175.900 0.054 0.000 1.133 123 Y CA 1.971 60.138 58.100 0.113 0.000 1.283 123 Y CB -0.744 37.776 38.460 0.101 0.000 1.001 123 Y HN -0.593 8.158 8.280 0.798 0.008 0.555 124 T N -1.753 112.903 114.554 0.169 0.000 2.962 124 T HA -0.147 nan 4.350 nan 0.000 0.270 124 T C 0.374 175.037 174.700 -0.062 0.000 1.088 124 T CA 2.705 64.828 62.100 0.039 0.000 1.127 124 T CB -0.234 68.647 68.868 0.022 0.000 0.883 124 T HN -0.286 7.892 8.240 0.210 0.188 0.493 125 Q N -3.959 115.798 119.800 -0.073 0.000 2.171 125 Q HA 0.056 nan 4.340 nan 0.000 0.250 125 Q C 1.551 177.386 176.000 -0.275 0.000 0.791 125 Q CA 0.175 55.853 55.803 -0.208 0.000 0.950 125 Q CB 1.859 30.432 28.738 -0.275 0.000 1.151 125 Q HN -0.611 7.629 8.270 0.005 0.034 0.480 126 Y N 3.527 123.762 120.300 -0.108 0.000 3.103 126 Y HA -0.302 nan 4.550 nan 0.000 0.389 126 Y C 0.534 176.358 175.900 -0.126 0.000 1.082 126 Y CA 0.404 58.425 58.100 -0.132 0.000 1.987 126 Y CB -2.332 36.014 38.460 -0.189 0.000 2.096 126 Y HN -0.052 8.265 8.280 0.060 0.000 0.423 127 G N 1.854 110.637 108.800 -0.028 0.000 2.652 127 G HA2 -0.452 nan 3.960 nan 0.000 0.318 127 G HA3 -0.452 nan 3.960 nan 0.000 0.318 127 G C 0.313 175.204 174.900 -0.014 0.000 1.295 127 G CA -0.399 44.689 45.100 -0.021 0.000 0.999 127 G HN -0.105 8.041 8.290 -0.097 0.087 0.548 128 G N 0.479 109.274 108.800 -0.009 0.000 2.641 128 G HA2 -0.128 nan 3.960 nan 0.000 0.278 128 G HA3 -0.128 nan 3.960 nan 0.000 0.278 128 G C -1.331 173.559 174.900 -0.016 0.000 0.655 128 G CA 0.679 45.773 45.100 -0.010 0.000 2.105 128 G HN -0.012 8.277 8.290 -0.003 0.000 0.558 129 V N 1.908 121.819 119.914 -0.005 0.000 2.915 129 V HA 0.065 nan 4.120 nan 0.000 0.282 129 V C -2.242 173.896 176.094 0.073 0.000 1.445 129 V CA -0.406 61.909 62.300 0.024 0.000 0.953 129 V CB 3.427 35.218 31.823 -0.055 0.000 1.140 129 V HN -0.259 7.892 8.190 -0.001 0.039 0.440 130 R N 6.086 126.622 120.500 0.059 0.000 2.438 130 R HA 0.432 nan 4.340 nan 0.000 0.287 130 R C -1.998 174.311 176.300 0.016 0.000 1.077 130 R CA -1.462 54.654 56.100 0.028 0.000 1.034 130 R CB 0.741 31.033 30.300 -0.014 0.000 0.993 130 R HN 0.136 8.430 8.270 0.041 0.000 0.459 131 P HA -0.028 nan 4.420 nan 0.000 0.269 131 P C -1.952 175.298 177.300 -0.084 0.000 1.215 131 P CA -0.207 62.913 63.100 0.032 0.000 0.780 131 P CB 0.617 32.355 31.700 0.063 0.000 0.898 132 Y N 0.211 120.452 120.300 -0.098 0.000 2.537 132 Y HA -0.161 nan 4.550 nan 0.000 0.339 132 Y C 0.964 176.831 175.900 -0.054 0.000 1.066 132 Y CA 1.218 59.244 58.100 -0.124 0.000 1.357 132 Y CB 0.019 38.366 38.460 -0.188 0.000 1.175 132 Y HN 0.236 8.614 8.280 0.164 0.000 0.525 133 G N 5.125 113.968 108.800 0.072 0.000 3.209 133 G HA2 0.023 nan 3.960 nan 0.000 0.274 133 G HA3 0.023 nan 3.960 nan 0.000 0.274 133 G C -2.802 172.132 174.900 0.057 0.000 0.850 133 G CA -0.259 44.876 45.100 0.059 0.000 1.907 133 G HN 0.513 9.108 8.290 0.023 -0.291 0.591 134 V N 1.162 121.112 119.914 0.060 0.000 3.177 134 V HA 0.674 nan 4.120 nan 0.000 0.287 134 V C -2.842 173.260 176.094 0.013 0.000 1.465 134 V CA -1.200 61.118 62.300 0.029 0.000 1.020 134 V CB 3.415 35.254 31.823 0.027 0.000 1.152 134 V HN -0.642 7.551 8.190 0.076 0.043 0.448 135 S N 2.716 118.410 115.700 -0.011 0.000 2.542 135 S HA 1.019 nan 4.470 nan 0.000 0.293 135 S C -2.067 172.489 174.600 -0.072 0.000 1.089 135 S CA -1.669 56.518 58.200 -0.022 0.000 0.961 135 S CB 3.381 66.573 63.200 -0.014 0.000 1.062 135 S HN 0.504 8.803 8.310 -0.018 0.000 0.483 136 L N -2.378 118.779 121.223 -0.109 0.000 2.491 136 L HA 1.056 nan 4.340 nan 0.000 0.254 136 L C -2.155 174.549 176.870 -0.277 0.000 1.048 136 L CA -0.885 53.812 54.840 -0.238 0.000 0.855 136 L CB 3.337 45.175 42.059 -0.370 0.000 1.466 136 L HN 0.682 8.876 8.230 -0.060 0.000 0.409 137 I N -6.668 113.675 120.570 -0.378 0.000 2.533 137 I HA 0.760 nan 4.170 nan 0.000 0.290 137 I C -1.982 173.923 176.117 -0.354 0.000 1.056 137 I CA -1.699 59.456 61.300 -0.242 0.000 1.057 137 I CB 3.337 41.263 38.000 -0.123 0.000 1.240 137 I HN 0.521 8.496 8.210 -0.393 0.000 0.423 138 F N 5.905 125.923 119.950 0.113 0.000 2.443 138 F HA 0.833 nan 4.527 nan 0.000 0.335 138 F C -1.540 174.372 175.800 0.186 0.000 1.104 138 F CA -1.919 56.159 58.000 0.129 0.000 1.013 138 F CB 2.651 41.727 39.000 0.126 0.000 1.136 138 F HN 0.367 8.849 8.300 0.303 0.000 0.470 139 A N 1.677 124.697 122.820 0.333 0.000 2.549 139 A HA 0.936 nan 4.320 nan 0.000 0.297 139 A C -1.599 176.197 177.584 0.354 0.000 1.061 139 A CA -0.969 51.241 52.037 0.288 0.000 0.690 139 A CB 3.362 22.482 19.000 0.200 0.000 1.287 139 A HN 0.968 9.302 8.150 0.306 0.000 0.402 140 G N 0.217 109.173 108.800 0.261 0.000 2.313 140 G HA2 0.259 nan 3.960 nan 0.000 0.296 140 G HA3 0.259 nan 3.960 nan 0.000 0.296 140 G C -3.303 171.674 174.900 0.128 0.000 1.356 140 G CA 0.849 46.094 45.100 0.242 0.000 0.833 140 G HN 0.346 8.754 8.290 0.196 0.000 0.552 141 I N 0.231 120.864 120.570 0.104 0.000 2.406 141 I HA 0.822 nan 4.170 nan 0.000 0.290 141 I C -2.384 173.793 176.117 0.101 0.000 0.999 141 I CA -3.231 58.111 61.300 0.070 0.000 1.124 141 I CB 1.942 39.949 38.000 0.012 0.000 1.289 141 I HN -0.414 7.883 8.210 0.145 0.000 0.441 142 D N 7.805 128.245 120.400 0.068 0.000 2.666 142 D HA 0.373 nan 4.640 nan 0.000 0.252 142 D C 0.091 176.395 176.300 0.006 0.000 1.143 142 D CA -1.104 52.916 54.000 0.034 0.000 1.096 142 D CB 1.034 41.858 40.800 0.040 0.000 1.260 142 D HN 0.416 8.824 8.370 0.063 0.000 0.633 143 Q N -1.306 118.484 119.800 -0.017 0.000 2.234 143 Q HA -0.236 nan 4.340 nan 0.000 0.206 143 Q C 1.450 177.444 176.000 -0.009 0.000 0.980 143 Q CA 2.397 58.186 55.803 -0.023 0.000 0.869 143 Q CB 0.055 28.771 28.738 -0.037 0.000 0.912 143 Q HN -0.180 8.075 8.270 -0.024 0.000 0.436 144 I N -3.640 116.932 120.570 0.004 0.000 2.480 144 I HA -0.125 nan 4.170 nan 0.000 0.251 144 I C 0.652 176.772 176.117 0.006 0.000 1.124 144 I CA 0.459 61.764 61.300 0.008 0.000 1.444 144 I CB 0.885 38.898 38.000 0.023 0.000 1.098 144 I HN -0.766 7.599 8.210 0.011 -0.149 0.428 145 G N -3.194 105.612 108.800 0.010 0.000 2.332 145 G HA2 -0.066 nan 3.960 nan 0.000 0.265 145 G HA3 -0.066 nan 3.960 nan 0.000 0.265 145 G C -3.545 171.353 174.900 -0.004 0.000 1.329 145 G CA -0.066 45.032 45.100 -0.004 0.000 0.949 145 G HN -0.555 7.902 8.290 0.020 -0.155 0.476 146 P HA 0.452 nan 4.420 nan 0.000 0.280 146 P C -1.857 175.426 177.300 -0.029 0.000 1.244 146 P CA -0.120 62.947 63.100 -0.055 0.000 0.784 146 P CB 0.367 31.984 31.700 -0.138 0.000 0.913 147 R N 0.473 120.984 120.500 0.018 0.000 2.744 147 R HA 0.698 nan 4.340 nan 0.000 0.279 147 R C -2.161 174.152 176.300 0.021 0.000 0.977 147 R CA -1.387 54.720 56.100 0.012 0.000 0.906 147 R CB 4.299 34.725 30.300 0.210 0.000 1.197 147 R HN 0.939 9.127 8.270 0.045 0.109 0.463 148 L N 1.914 123.029 121.223 -0.181 0.000 2.441 148 L HA 0.672 nan 4.340 nan 0.000 0.270 148 L C -2.450 174.294 176.870 -0.210 0.000 0.973 148 L CA -0.341 54.458 54.840 -0.070 0.000 0.842 148 L CB 3.065 45.094 42.059 -0.050 0.000 1.239 148 L HN -0.023 8.108 8.230 -0.426 -0.157 0.406 149 F N 5.611 125.680 119.950 0.199 0.000 2.593 149 F HA 0.861 nan 4.527 nan 0.000 0.320 149 F C -1.879 174.059 175.800 0.230 0.000 1.060 149 F CA -1.592 56.558 58.000 0.249 0.000 0.940 149 F CB 4.356 43.491 39.000 0.225 0.000 1.268 149 F HN 0.917 9.480 8.300 0.439 0.000 0.475 150 D N -0.801 119.867 120.400 0.447 0.000 2.477 150 D HA 0.701 nan 4.640 nan 0.000 0.234 150 D C -2.336 174.123 176.300 0.265 0.000 1.048 150 D CA -2.258 51.884 54.000 0.237 0.000 0.959 150 D CB 3.528 44.355 40.800 0.044 0.000 1.408 150 D HN 0.298 9.000 8.370 0.554 0.000 0.496 151 C N -0.819 118.579 119.300 0.163 0.000 2.701 151 C HA 0.676 nan 4.460 nan 0.000 0.336 151 C C -2.055 172.983 174.990 0.080 0.000 1.123 151 C CA -1.263 57.846 59.018 0.153 0.000 1.326 151 C CB 2.945 30.820 27.740 0.225 0.000 1.833 151 C HN 0.539 8.818 8.230 0.082 0.000 0.473 152 D N 5.976 126.421 120.400 0.074 0.000 2.494 152 D HA 0.571 nan 4.640 nan 0.000 0.259 152 D C -1.255 175.074 176.300 0.048 0.000 1.109 152 D CA -2.742 51.289 54.000 0.052 0.000 1.040 152 D CB -0.598 40.235 40.800 0.056 0.000 1.175 152 D HN -0.127 8.296 8.370 0.089 0.000 0.584 153 P HA -0.148 nan 4.420 nan 0.000 0.221 153 P C -0.767 176.569 177.300 0.060 0.000 1.145 153 P CA 2.379 65.515 63.100 0.061 0.000 0.795 153 P CB -0.161 31.577 31.700 0.064 0.000 0.775 154 A N -5.586 117.263 122.820 0.049 0.000 2.167 154 A HA -0.072 nan 4.320 nan 0.000 0.214 154 A C 0.574 178.186 177.584 0.046 0.000 1.151 154 A CA 0.201 52.264 52.037 0.042 0.000 0.735 154 A CB -0.693 18.326 19.000 0.032 0.000 0.802 154 A HN -0.403 7.837 8.150 0.048 -0.062 0.467 155 G N -2.952 105.876 108.800 0.047 0.000 2.141 155 G HA2 -0.334 nan 3.960 nan 0.000 0.242 155 G HA3 -0.334 nan 3.960 nan 0.000 0.242 155 G C -0.387 174.542 174.900 0.049 0.000 0.982 155 G CA -0.044 45.081 45.100 0.041 0.000 0.662 155 G HN -0.222 7.999 8.290 0.048 0.098 0.527 156 T N 2.871 117.460 114.554 0.059 0.000 2.869 156 T HA 0.146 nan 4.350 nan 0.000 0.295 156 T C -1.473 173.286 174.700 0.099 0.000 0.987 156 T CA 1.359 63.501 62.100 0.069 0.000 1.109 156 T CB 0.949 69.857 68.868 0.067 0.000 0.932 156 T HN -0.041 8.505 8.240 0.058 -0.271 0.518 157 I N 3.791 124.426 120.570 0.108 0.000 2.686 157 I HA 0.592 nan 4.170 nan 0.000 0.295 157 I C -2.464 173.764 176.117 0.185 0.000 1.114 157 I CA -1.958 59.442 61.300 0.166 0.000 1.038 157 I CB 3.227 41.304 38.000 0.127 0.000 1.238 157 I HN 0.125 8.387 8.210 0.086 0.000 0.420 158 N N 6.481 125.343 118.700 0.271 0.000 2.396 158 N HA 0.240 nan 4.740 nan 0.000 0.275 158 N C -2.799 172.802 175.510 0.152 0.000 1.218 158 N CA -0.521 52.608 53.050 0.131 0.000 0.812 158 N CB 4.046 42.474 38.487 -0.097 0.000 1.592 158 N HN 0.034 8.744 8.380 0.364 -0.111 0.480 159 E N 0.568 120.688 120.200 -0.133 0.000 2.175 159 E HA 0.406 nan 4.350 nan 0.000 0.278 159 E C -1.250 175.097 176.600 -0.422 0.000 0.969 159 E CA -0.852 55.303 56.400 -0.409 0.000 0.796 159 E CB 1.532 30.855 29.700 -0.628 0.000 1.104 159 E HN 0.174 8.445 8.360 -0.149 0.000 0.395 160 Y N 5.293 125.436 120.300 -0.261 0.000 2.621 160 Y HA 0.206 nan 4.550 nan 0.000 0.334 160 Y C -0.826 174.952 175.900 -0.203 0.000 1.074 160 Y CA -0.879 57.108 58.100 -0.187 0.000 1.149 160 Y CB 1.929 40.297 38.460 -0.152 0.000 1.302 160 Y HN 0.734 8.994 8.280 -0.034 0.000 0.501 161 K N -1.149 119.238 120.400 -0.021 0.000 2.308 161 K HA -0.040 nan 4.320 nan 0.000 0.197 161 K C -1.110 175.340 176.600 -0.250 0.000 1.049 161 K CA 0.467 56.687 56.287 -0.112 0.000 0.991 161 K CB 1.172 33.602 32.500 -0.116 0.000 0.836 161 K HN 0.302 8.561 8.250 0.016 0.000 0.500 162 A N -5.702 116.970 122.820 -0.247 0.000 2.583 162 A HA 0.460 nan 4.320 nan 0.000 0.292 162 A C -1.856 175.594 177.584 -0.222 0.000 1.045 162 A CA -0.219 51.639 52.037 -0.299 0.000 0.672 162 A CB 2.083 20.705 19.000 -0.629 0.000 1.283 162 A HN -0.746 7.327 8.150 -0.090 0.023 0.419 163 T N -0.938 113.458 114.554 -0.263 0.000 2.676 163 T HA 0.209 nan 4.350 nan 0.000 0.308 163 T C -2.599 171.936 174.700 -0.276 0.000 1.740 163 T CA 0.372 62.251 62.100 -0.368 0.000 0.982 163 T CB 2.011 70.319 68.868 -0.934 0.000 1.724 163 T HN 0.801 8.911 8.240 -0.216 0.000 0.497 164 A N 0.559 123.229 122.820 -0.251 0.000 2.504 164 A HA 1.065 nan 4.320 nan 0.000 0.285 164 A C -2.771 174.715 177.584 -0.164 0.000 1.261 164 A CA -1.421 50.513 52.037 -0.173 0.000 0.741 164 A CB 2.972 21.901 19.000 -0.118 0.000 1.327 164 A HN 0.129 8.107 8.150 -0.286 0.000 0.441 165 I N -2.272 118.229 120.570 -0.116 0.000 3.021 165 I HA 0.234 nan 4.170 nan 0.000 0.305 165 I C -1.716 174.361 176.117 -0.066 0.000 1.434 165 I CA -1.360 59.885 61.300 -0.092 0.000 0.969 165 I CB 3.995 41.934 38.000 -0.103 0.000 1.328 165 I HN 0.738 8.886 8.210 -0.104 0.000 0.486 166 G N 3.076 111.848 108.800 -0.047 0.000 2.466 166 G HA2 -0.375 nan 3.960 nan 0.000 0.218 166 G HA3 -0.375 nan 3.960 nan 0.000 0.218 166 G C 0.181 175.068 174.900 -0.022 0.000 1.237 166 G CA 0.292 45.372 45.100 -0.034 0.000 0.954 166 G HN -0.314 7.951 8.290 -0.041 0.000 0.580 167 S N 3.615 119.304 115.700 -0.018 0.000 2.380 167 S HA -0.180 nan 4.470 nan 0.000 0.217 167 S C 2.596 177.192 174.600 -0.007 0.000 1.036 167 S CA 2.772 60.966 58.200 -0.010 0.000 1.050 167 S CB -0.156 63.039 63.200 -0.009 0.000 1.016 167 S HN 0.042 8.223 8.310 -0.022 0.115 0.419 168 G N -0.119 108.675 108.800 -0.011 0.000 3.262 168 G HA2 -0.041 nan 3.960 nan 0.000 0.222 168 G HA3 -0.041 nan 3.960 nan 0.000 0.222 168 G C -0.479 174.417 174.900 -0.007 0.000 1.269 168 G CA -0.415 44.682 45.100 -0.004 0.000 1.032 168 G HN 0.424 8.704 8.290 -0.016 0.000 0.502 169 K N 1.887 122.278 120.400 -0.014 0.000 1.977 169 K HA -0.421 nan 4.320 nan 0.000 0.218 169 K C 0.948 177.546 176.600 -0.003 0.000 1.051 169 K CA 3.983 60.257 56.287 -0.021 0.000 0.953 169 K CB -0.183 32.302 32.500 -0.024 0.000 0.727 169 K HN -0.355 7.783 8.250 -0.012 0.105 0.445 170 D N -1.121 119.284 120.400 0.010 0.000 2.149 170 D HA -0.368 nan 4.640 nan 0.000 0.194 170 D C 1.823 178.144 176.300 0.035 0.000 1.001 170 D CA 3.505 57.519 54.000 0.023 0.000 0.849 170 D CB -0.823 39.991 40.800 0.024 0.000 0.939 170 D HN 0.335 8.709 8.370 0.008 0.000 0.449 171 A N -0.548 122.294 122.820 0.036 0.000 1.825 171 A HA -0.144 nan 4.320 nan 0.000 0.214 171 A C 2.123 179.761 177.584 0.089 0.000 1.206 171 A CA 2.867 54.938 52.037 0.058 0.000 0.609 171 A CB -0.859 18.173 19.000 0.052 0.000 0.851 171 A HN -0.195 7.960 8.150 0.027 0.011 0.445 172 V N -0.557 119.395 119.914 0.062 0.000 2.380 172 V HA -0.385 nan 4.120 nan 0.000 0.251 172 V C 1.527 177.659 176.094 0.064 0.000 1.063 172 V CA 3.583 65.915 62.300 0.054 0.000 1.055 172 V CB -0.501 31.308 31.823 -0.023 0.000 0.657 172 V HN -0.285 7.926 8.190 0.034 0.000 0.455 173 V N -1.161 118.774 119.914 0.036 0.000 2.407 173 V HA -0.442 nan 4.120 nan 0.000 0.248 173 V C 1.381 177.525 176.094 0.083 0.000 1.055 173 V CA 4.530 66.848 62.300 0.031 0.000 1.049 173 V CB -0.923 30.907 31.823 0.010 0.000 0.662 173 V HN 0.703 8.896 8.190 0.022 0.010 0.455 174 S N 1.218 116.977 115.700 0.098 0.000 2.368 174 S HA -0.278 nan 4.470 nan 0.000 0.224 174 S C 1.725 176.424 174.600 0.164 0.000 1.029 174 S CA 3.913 62.175 58.200 0.102 0.000 0.988 174 S CB -0.360 62.883 63.200 0.072 0.000 0.838 174 S HN -0.479 7.785 8.310 0.086 0.098 0.462 175 F N 3.181 123.145 119.950 0.023 0.000 2.043 175 F HA -0.359 nan 4.527 nan 0.000 0.297 175 F C 1.073 176.905 175.800 0.053 0.000 1.121 175 F CA 2.836 60.855 58.000 0.032 0.000 1.199 175 F CB -0.044 38.972 39.000 0.026 0.000 0.968 175 F HN -0.459 8.008 8.300 0.279 0.000 0.478 176 L N -2.072 119.397 121.223 0.411 0.000 2.017 176 L HA -0.420 nan 4.340 nan 0.000 0.208 176 L C 2.439 179.460 176.870 0.252 0.000 1.073 176 L CA 2.643 57.658 54.840 0.292 0.000 0.745 176 L CB -1.685 40.436 42.059 0.103 0.000 0.894 176 L HN -0.149 8.259 8.230 0.297 0.000 0.432 177 E N -0.668 119.631 120.200 0.166 0.000 2.233 177 E HA -0.338 nan 4.350 nan 0.000 0.199 177 E C 1.830 178.509 176.600 0.131 0.000 1.004 177 E CA 2.781 59.255 56.400 0.124 0.000 0.819 177 E CB -0.195 29.558 29.700 0.089 0.000 0.738 177 E HN -0.073 8.261 8.360 0.148 0.115 0.478 178 R N -2.015 118.570 120.500 0.141 0.000 2.087 178 R HA 0.013 nan 4.340 nan 0.000 0.213 178 R C 2.105 178.477 176.300 0.119 0.000 1.137 178 R CA 1.650 57.805 56.100 0.092 0.000 1.022 178 R CB 1.196 31.505 30.300 0.014 0.000 0.920 178 R HN -0.409 7.811 8.270 0.173 0.155 0.451 179 E N -2.050 118.268 120.200 0.197 0.000 2.444 179 E HA -0.043 nan 4.350 nan 0.000 0.191 179 E C -0.748 175.998 176.600 0.244 0.000 1.041 179 E CA -0.260 56.273 56.400 0.221 0.000 0.883 179 E CB 0.697 30.576 29.700 0.297 0.000 1.024 179 E HN -0.013 8.397 8.360 0.264 0.108 0.470 180 Y N 2.357 122.740 120.300 0.139 0.000 2.544 180 Y HA -0.223 nan 4.550 nan 0.000 0.330 180 Y C -1.200 174.745 175.900 0.075 0.000 1.136 180 Y CA 1.138 59.297 58.100 0.098 0.000 1.417 180 Y CB 0.307 38.816 38.460 0.081 0.000 1.229 180 Y HN -0.490 7.940 8.280 0.347 0.058 0.532 181 K N 9.223 129.225 120.400 -0.663 0.000 2.293 181 K HA 0.137 nan 4.320 nan 0.000 0.267 181 K C 0.331 176.472 176.600 -0.764 0.000 1.010 181 K CA -2.036 53.949 56.287 -0.503 0.000 0.875 181 K CB 1.089 33.443 32.500 -0.244 0.000 1.106 181 K HN 0.126 7.998 8.250 -0.630 0.000 0.450 182 E N 6.792 126.719 120.200 -0.455 0.000 2.059 182 E HA -0.455 nan 4.350 nan 0.000 0.237 182 E C 0.977 177.510 176.600 -0.111 0.000 1.023 182 E CA 2.984 59.259 56.400 -0.208 0.000 0.918 182 E CB 0.179 29.856 29.700 -0.037 0.000 0.824 182 E HN 0.627 8.814 8.360 -0.289 0.000 0.534 183 N N -0.336 118.337 118.700 -0.045 0.000 2.802 183 N HA -0.053 nan 4.740 nan 0.000 0.288 183 N C -1.328 174.201 175.510 0.032 0.000 1.268 183 N CA -0.538 52.525 53.050 0.022 0.000 1.035 183 N CB -0.205 38.300 38.487 0.030 0.000 1.353 183 N HN 0.158 8.508 8.380 -0.050 0.000 0.522 184 L N 3.115 124.338 121.223 -0.000 0.000 2.534 184 L HA 0.108 nan 4.340 nan 0.000 0.271 184 L C -1.925 174.972 176.870 0.045 0.000 1.178 184 L CA -1.815 53.021 54.840 -0.007 0.000 0.907 184 L CB 0.275 42.295 42.059 -0.066 0.000 1.164 184 L HN -0.610 7.505 8.230 -0.058 0.080 0.482 185 P HA 0.033 nan 4.420 nan 0.000 0.271 185 P C 0.415 177.594 177.300 -0.203 0.000 1.216 185 P CA -0.207 62.883 63.100 -0.016 0.000 0.771 185 P CB 0.666 32.364 31.700 -0.003 0.000 0.864 186 E N 6.905 126.836 120.200 -0.449 0.000 2.170 186 E HA -0.535 nan 4.350 nan 0.000 0.229 186 E C 1.854 178.227 176.600 -0.378 0.000 1.074 186 E CA 4.730 60.633 56.400 -0.828 0.000 0.930 186 E CB 0.042 29.387 29.700 -0.591 0.000 0.806 186 E HN 0.399 8.610 8.360 -0.249 0.000 0.478 187 K N -2.259 118.072 120.400 -0.115 0.000 2.044 187 K HA -0.351 nan 4.320 nan 0.000 0.210 187 K C 2.512 179.155 176.600 0.072 0.000 1.049 187 K CA 3.322 59.664 56.287 0.091 0.000 0.927 187 K CB -0.435 32.140 32.500 0.124 0.000 0.713 187 K HN 0.052 8.245 8.250 -0.094 0.000 0.443 188 E N -1.679 118.515 120.200 -0.011 0.000 2.107 188 E HA -0.263 nan 4.350 nan 0.000 0.191 188 E C 2.154 178.723 176.600 -0.052 0.000 0.982 188 E CA 2.599 58.995 56.400 -0.006 0.000 0.809 188 E CB -0.172 29.519 29.700 -0.015 0.000 0.756 188 E HN -0.342 7.991 8.360 -0.045 0.000 0.459 189 A N 0.454 123.192 122.820 -0.136 0.000 1.865 189 A HA -0.209 nan 4.320 nan 0.000 0.217 189 A C 2.023 179.518 177.584 -0.148 0.000 1.191 189 A CA 3.326 55.278 52.037 -0.142 0.000 0.623 189 A CB -0.752 18.093 19.000 -0.257 0.000 0.826 189 A HN -0.067 7.896 8.150 -0.185 0.076 0.444 190 V N -2.689 117.079 119.914 -0.244 0.000 2.469 190 V HA -0.479 nan 4.120 nan 0.000 0.251 190 V C 1.394 177.368 176.094 -0.199 0.000 1.064 190 V CA 4.089 66.206 62.300 -0.304 0.000 1.066 190 V CB -0.707 30.779 31.823 -0.561 0.000 0.667 190 V HN 0.478 8.487 8.190 -0.301 0.000 0.461 191 T N 4.082 118.599 114.554 -0.060 0.000 2.643 191 T HA -0.335 nan 4.350 nan 0.000 0.264 191 T C 1.566 176.248 174.700 -0.029 0.000 1.045 191 T CA 5.001 67.127 62.100 0.043 0.000 1.155 191 T CB -0.713 68.222 68.868 0.111 0.000 0.863 191 T HN -0.620 7.505 8.240 -0.037 0.093 0.420 192 L N 1.013 122.212 121.223 -0.040 0.000 2.051 192 L HA -0.413 nan 4.340 nan 0.000 0.214 192 L C 1.570 178.324 176.870 -0.192 0.000 1.076 192 L CA 2.947 57.745 54.840 -0.070 0.000 0.758 192 L CB -0.811 41.236 42.059 -0.019 0.000 0.890 192 L HN 0.208 8.423 8.230 -0.025 0.000 0.433 193 G N -1.417 107.294 108.800 -0.150 0.000 2.511 193 G HA2 -0.424 nan 3.960 nan 0.000 0.216 193 G HA3 -0.424 nan 3.960 nan 0.000 0.216 193 G C 0.774 175.548 174.900 -0.210 0.000 1.218 193 G CA 2.019 47.010 45.100 -0.181 0.000 0.788 193 G HN 0.191 8.351 8.290 -0.111 0.064 0.560 194 I N 2.223 122.697 120.570 -0.161 0.000 2.315 194 I HA -0.518 nan 4.170 nan 0.000 0.251 194 I C 1.254 177.305 176.117 -0.110 0.000 1.125 194 I CA 2.912 64.142 61.300 -0.117 0.000 1.392 194 I CB -0.113 37.849 38.000 -0.063 0.000 1.065 194 I HN 0.352 8.360 8.210 -0.155 0.109 0.424 195 K N 0.004 120.322 120.400 -0.137 0.000 2.001 195 K HA -0.389 nan 4.320 nan 0.000 0.208 195 K C 1.710 178.149 176.600 -0.267 0.000 1.048 195 K CA 3.769 59.994 56.287 -0.103 0.000 0.932 195 K CB -0.100 32.380 32.500 -0.033 0.000 0.715 195 K HN 0.284 8.436 8.250 -0.134 0.017 0.437 196 A N -0.811 121.553 122.820 -0.760 0.000 1.883 196 A HA -0.269 nan 4.320 nan 0.000 0.217 196 A C 2.157 179.557 177.584 -0.308 0.000 1.186 196 A CA 3.050 54.462 52.037 -1.042 0.000 0.624 196 A CB -0.832 17.552 19.000 -1.027 0.000 0.822 196 A HN -0.095 7.626 8.150 -0.715 0.000 0.444 197 L N -1.793 119.299 121.223 -0.218 0.000 2.012 197 L HA -0.379 nan 4.340 nan 0.000 0.210 197 L C 1.392 178.233 176.870 -0.048 0.000 1.073 197 L CA 2.851 57.627 54.840 -0.108 0.000 0.748 197 L CB -0.462 41.537 42.059 -0.100 0.000 0.891 197 L HN 0.227 8.300 8.230 -0.261 0.000 0.431 198 K N -1.557 118.820 120.400 -0.038 0.000 1.969 198 K HA -0.540 nan 4.320 nan 0.000 0.223 198 K C 2.172 178.801 176.600 0.050 0.000 1.048 198 K CA 3.805 60.099 56.287 0.011 0.000 0.983 198 K CB -0.157 32.360 32.500 0.028 0.000 0.738 198 K HN 0.033 8.132 8.250 -0.071 0.108 0.446 199 S N -1.454 114.312 115.700 0.111 0.000 2.407 199 S HA -0.457 nan 4.470 nan 0.000 0.244 199 S C 1.713 176.379 174.600 0.109 0.000 1.077 199 S CA 3.257 61.553 58.200 0.160 0.000 1.159 199 S CB -0.733 62.678 63.200 0.351 0.000 1.045 199 S HN -0.115 8.268 8.310 0.123 0.000 0.438 200 S N 2.222 117.982 115.700 0.100 0.000 2.557 200 S HA -0.175 nan 4.470 nan 0.000 0.225 200 S C 1.917 176.539 174.600 0.036 0.000 1.092 200 S CA 2.146 60.384 58.200 0.063 0.000 1.310 200 S CB 0.302 63.524 63.200 0.037 0.000 1.147 200 S HN -0.546 7.834 8.310 0.110 -0.004 0.402 201 L N -0.527 120.707 121.223 0.018 0.000 2.353 201 L HA -0.098 nan 4.340 nan 0.000 0.220 201 L C 2.067 178.946 176.870 0.015 0.000 1.133 201 L CA 1.481 56.327 54.840 0.010 0.000 0.798 201 L CB -0.149 41.910 42.059 -0.002 0.000 0.922 201 L HN -0.598 7.639 8.230 0.010 0.000 0.445 202 E N -1.053 119.160 120.200 0.023 0.000 2.780 202 E HA -0.123 nan 4.350 nan 0.000 0.234 202 E C 1.076 177.691 176.600 0.025 0.000 1.425 202 E CA -0.136 56.278 56.400 0.024 0.000 1.481 202 E CB -2.380 27.338 29.700 0.030 0.000 1.357 202 E HN 0.029 8.356 8.360 0.028 0.051 0.431 203 E N 0.486 120.698 120.200 0.020 0.000 2.230 203 E HA -0.066 nan 4.350 nan 0.000 0.192 203 E C 0.820 177.428 176.600 0.014 0.000 0.987 203 E CA 1.082 57.493 56.400 0.017 0.000 0.841 203 E CB 0.163 29.872 29.700 0.015 0.000 0.783 203 E HN 0.190 8.446 8.360 0.018 0.115 0.481 204 G N -0.671 108.136 108.800 0.012 0.000 3.440 204 G HA2 0.072 nan 3.960 nan 0.000 0.263 204 G HA3 0.072 nan 3.960 nan 0.000 0.263 204 G C -0.741 174.165 174.900 0.011 0.000 1.236 204 G CA -0.901 44.205 45.100 0.010 0.000 0.927 204 G HN -0.498 7.778 8.290 0.012 0.021 0.530 205 E N -0.473 119.736 120.200 0.014 0.000 4.201 205 E HA -0.632 nan 4.350 nan 0.000 0.197 205 E C -1.044 175.565 176.600 0.015 0.000 1.283 205 E CA 2.300 58.709 56.400 0.015 0.000 2.240 205 E CB -1.275 28.433 29.700 0.013 0.000 1.878 205 E HN -0.339 7.934 8.360 0.015 0.097 0.315 206 E N 0.898 121.106 120.200 0.012 0.000 2.406 206 E HA -0.177 nan 4.350 nan 0.000 0.258 206 E C 0.166 176.772 176.600 0.010 0.000 1.043 206 E CA 0.041 56.448 56.400 0.012 0.000 0.929 206 E CB 0.312 30.018 29.700 0.009 0.000 0.969 206 E HN -0.225 8.097 8.360 0.011 0.044 0.462 207 L N 6.911 128.142 121.223 0.012 0.000 2.465 207 L HA -0.190 nan 4.340 nan 0.000 0.224 207 L C -0.874 175.999 176.870 0.005 0.000 1.145 207 L CA 0.911 55.756 54.840 0.008 0.000 0.834 207 L CB -0.250 41.816 42.059 0.011 0.000 0.944 207 L HN 0.285 8.524 8.230 0.015 0.000 0.451 208 K N -3.832 116.573 120.400 0.009 0.000 1.792 208 K HA -0.358 nan 4.320 nan 0.000 0.412 208 K C -1.624 174.983 176.600 0.011 0.000 1.788 208 K CA 1.028 57.320 56.287 0.008 0.000 0.707 208 K CB -0.601 31.901 32.500 0.003 0.000 1.113 208 K HN -0.654 7.548 8.250 0.011 0.054 0.728 209 A N 0.600 123.424 122.820 0.008 0.000 2.273 209 A HA 0.440 nan 4.320 nan 0.000 0.320 209 A C -2.556 175.028 177.584 0.001 0.000 1.358 209 A CA -2.514 49.530 52.037 0.012 0.000 0.910 209 A CB 0.433 19.442 19.000 0.016 0.000 1.159 209 A HN 0.167 8.319 8.150 0.004 0.000 0.526 210 P HA 0.158 nan 4.420 nan 0.000 0.274 210 P C -1.678 175.602 177.300 -0.032 0.000 1.246 210 P CA -0.741 62.342 63.100 -0.028 0.000 0.795 210 P CB 0.814 32.488 31.700 -0.043 0.000 1.006 211 E N 0.983 121.152 120.200 -0.052 0.000 2.129 211 E HA 0.355 nan 4.350 nan 0.000 0.268 211 E C -1.784 174.755 176.600 -0.103 0.000 0.900 211 E CA -1.362 55.006 56.400 -0.053 0.000 0.755 211 E CB 2.798 32.472 29.700 -0.043 0.000 1.117 211 E HN 0.536 8.860 8.360 -0.059 0.000 0.410 212 I N 4.680 125.165 120.570 -0.142 0.000 2.647 212 I HA 0.784 nan 4.170 nan 0.000 0.295 212 I C -2.874 173.073 176.117 -0.284 0.000 1.078 212 I CA -2.320 58.808 61.300 -0.287 0.000 1.048 212 I CB 3.727 41.411 38.000 -0.526 0.000 1.239 212 I HN 0.402 8.559 8.210 -0.088 0.000 0.421 213 A N 6.417 129.118 122.820 -0.198 0.000 2.475 213 A HA 0.955 nan 4.320 nan 0.000 0.301 213 A C -2.854 174.794 177.584 0.106 0.000 1.059 213 A CA -1.155 50.907 52.037 0.041 0.000 0.710 213 A CB 3.577 22.668 19.000 0.152 0.000 1.288 213 A HN 0.855 8.891 8.150 -0.190 0.000 0.408 214 S N 0.086 115.932 115.700 0.242 0.000 2.541 214 S HA 1.022 nan 4.470 nan 0.000 0.271 214 S C -1.944 172.651 174.600 -0.007 0.000 1.133 214 S CA -0.998 57.308 58.200 0.177 0.000 0.876 214 S CB 3.399 66.768 63.200 0.283 0.000 1.105 214 S HN 1.007 9.419 8.310 0.349 0.107 0.470 215 I N 0.194 120.614 120.570 -0.249 0.000 2.769 215 I HA 0.489 nan 4.170 nan 0.000 0.298 215 I C -3.096 172.896 176.117 -0.208 0.000 1.128 215 I CA -1.811 59.249 61.300 -0.400 0.000 1.031 215 I CB 3.595 41.004 38.000 -0.986 0.000 1.235 215 I HN 0.568 8.669 8.210 -0.180 0.000 0.423 216 T N 6.777 121.255 114.554 -0.127 0.000 2.893 216 T HA 0.502 nan 4.350 nan 0.000 0.293 216 T C -1.447 173.213 174.700 -0.066 0.000 1.027 216 T CA -2.053 59.996 62.100 -0.085 0.000 0.988 216 T CB 2.314 71.207 68.868 0.042 0.000 1.043 216 T HN 0.165 8.330 8.240 -0.126 0.000 0.461 217 V N 6.597 126.472 119.914 -0.064 0.000 2.790 217 V HA -0.248 nan 4.120 nan 0.000 0.304 217 V C 0.639 176.742 176.094 0.015 0.000 1.142 217 V CA 2.180 64.469 62.300 -0.018 0.000 1.282 217 V CB -0.020 31.789 31.823 -0.023 0.000 0.877 217 V HN 0.696 8.715 8.190 -0.098 0.112 0.504 218 G N 5.848 114.678 108.800 0.051 0.000 2.258 218 G HA2 -0.239 nan 3.960 nan 0.000 0.233 218 G HA3 -0.239 nan 3.960 nan 0.000 0.233 218 G C -1.544 173.407 174.900 0.085 0.000 1.006 218 G CA -0.196 44.942 45.100 0.063 0.000 0.620 218 G HN 0.449 8.782 8.290 0.071 0.000 0.511 219 N N 0.495 119.229 118.700 0.057 0.000 2.972 219 N HA 0.223 nan 4.740 nan 0.000 0.262 219 N C -1.422 173.997 175.510 -0.153 0.000 1.478 219 N CA -1.036 52.017 53.050 0.005 0.000 0.841 219 N CB 1.831 40.311 38.487 -0.013 0.000 1.512 219 N HN 0.006 8.339 8.380 0.029 0.064 0.548 220 K N -1.151 119.085 120.400 -0.273 0.000 2.180 220 K HA 0.032 nan 4.320 nan 0.000 0.251 220 K C 0.356 176.835 176.600 -0.203 0.000 1.014 220 K CA -0.089 55.936 56.287 -0.437 0.000 0.913 220 K CB 0.616 32.899 32.500 -0.361 0.000 1.008 220 K HN 0.058 8.207 8.250 -0.169 0.000 0.490 221 Y N 0.267 120.445 120.300 -0.203 0.000 2.702 221 Y HA -0.265 nan 4.550 nan 0.000 0.336 221 Y C -0.268 175.620 175.900 -0.020 0.000 1.235 221 Y CA 2.260 60.320 58.100 -0.068 0.000 1.492 221 Y CB 0.575 39.007 38.460 -0.046 0.000 1.308 221 Y HN -0.296 7.952 8.280 -0.053 0.000 0.589 222 R N 4.982 125.615 120.500 0.222 0.000 2.451 222 R HA 0.400 nan 4.340 nan 0.000 0.307 222 R C -1.753 174.726 176.300 0.299 0.000 0.965 222 R CA -1.377 54.839 56.100 0.192 0.000 0.865 222 R CB 2.616 32.990 30.300 0.122 0.000 1.174 222 R HN 0.560 8.838 8.270 0.194 0.108 0.455 223 I N 7.209 127.919 120.570 0.232 0.000 2.342 223 I HA 0.118 nan 4.170 nan 0.000 0.291 223 I C -0.360 175.933 176.117 0.293 0.000 1.010 223 I CA -0.687 60.758 61.300 0.241 0.000 1.308 223 I CB 0.769 38.844 38.000 0.125 0.000 1.400 223 I HN 0.373 8.680 8.210 0.161 0.000 0.488 224 Y N 7.873 128.190 120.300 0.029 0.000 2.397 224 Y HA -0.205 nan 4.550 nan 0.000 0.335 224 Y C 0.174 176.092 175.900 0.030 0.000 1.213 224 Y CA -0.368 57.748 58.100 0.027 0.000 1.391 224 Y CB 0.439 38.901 38.460 0.004 0.000 1.293 224 Y HN 0.129 8.698 8.280 0.483 0.000 0.557 225 D N 1.432 121.918 120.400 0.143 0.000 2.253 225 D HA 0.044 nan 4.640 nan 0.000 0.249 225 D C 0.609 176.973 176.300 0.106 0.000 1.049 225 D CA -0.988 53.068 54.000 0.093 0.000 0.929 225 D CB 1.896 42.723 40.800 0.046 0.000 1.176 225 D HN -0.074 8.344 8.370 0.079 0.000 0.437 226 Q N 2.736 122.583 119.800 0.077 0.000 2.124 226 Q HA -0.517 nan 4.340 nan 0.000 0.215 226 Q C 1.736 177.784 176.000 0.081 0.000 1.015 226 Q CA 3.902 59.747 55.803 0.070 0.000 0.890 226 Q CB -0.010 28.756 28.738 0.046 0.000 0.966 226 Q HN 0.694 9.002 8.270 0.063 0.000 0.412 227 E N -2.307 117.933 120.200 0.066 0.000 2.047 227 E HA -0.290 nan 4.350 nan 0.000 0.191 227 E C 2.095 178.750 176.600 0.092 0.000 0.987 227 E CA 2.630 59.065 56.400 0.058 0.000 0.799 227 E CB -0.561 29.157 29.700 0.030 0.000 0.752 227 E HN -0.187 8.294 8.360 0.054 -0.088 0.449 228 E N -0.137 120.133 120.200 0.117 0.000 2.058 228 E HA -0.328 nan 4.350 nan 0.000 0.194 228 E C 2.301 179.156 176.600 0.425 0.000 0.997 228 E CA 2.807 59.327 56.400 0.200 0.000 0.801 228 E CB 0.143 29.909 29.700 0.109 0.000 0.746 228 E HN -0.703 7.940 8.360 0.093 -0.228 0.450 229 V N 0.035 120.168 119.914 0.366 0.000 2.343 229 V HA -0.362 nan 4.120 nan 0.000 0.247 229 V C 1.316 177.598 176.094 0.313 0.000 1.051 229 V CA 3.706 66.220 62.300 0.358 0.000 1.036 229 V CB -0.285 31.643 31.823 0.176 0.000 0.654 229 V HN -0.189 8.163 8.190 0.269 0.000 0.451 230 K N -0.553 119.959 120.400 0.188 0.000 2.360 230 K HA -0.332 nan 4.320 nan 0.000 0.201 230 K C 1.614 178.270 176.600 0.093 0.000 1.046 230 K CA 2.548 58.905 56.287 0.117 0.000 0.945 230 K CB -0.338 32.204 32.500 0.070 0.000 0.750 230 K HN -0.241 8.106 8.250 0.162 0.000 0.464 231 K N -2.017 118.440 120.400 0.095 0.000 2.155 231 K HA -0.180 nan 4.320 nan 0.000 0.203 231 K C 1.404 177.882 176.600 -0.203 0.000 1.052 231 K CA 2.579 58.804 56.287 -0.103 0.000 0.948 231 K CB 0.357 32.707 32.500 -0.250 0.000 0.728 231 K HN -0.459 7.727 8.250 0.171 0.166 0.448 232 F N -2.882 117.087 119.950 0.032 0.000 2.530 232 F HA -0.071 nan 4.527 nan 0.000 0.292 232 F C 0.984 176.789 175.800 0.009 0.000 1.109 232 F CA 0.331 58.343 58.000 0.020 0.000 1.450 232 F CB 0.467 39.482 39.000 0.024 0.000 1.114 232 F HN -0.642 7.864 8.300 0.514 0.103 0.560 233 L N 0.000 121.348 121.223 0.209 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.908 54.840 0.113 0.000 0.813 233 L CB 0.000 42.114 42.059 0.092 0.000 0.961 233 L HN 0.000 8.267 8.230 0.248 0.112 0.502