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 1gng_1_A DATA FIRST_RESID 36 DATA SEQUENCE KVTTVVATPG QGPDRPQEVS YTDTKVIGNG SFGVVYQAKL CDSGELVAIK DATA SEQUENCE KVLQDKRFKN RELQIMRKLD HCNIVRLRYF FYSSGEKKDE VYLNLVLDYV DATA SEQUENCE PETVYRVARH YSRAKQTLPV IYVKLYMYQL FRSLAYIHSF GICHRDIKPQ DATA SEQUENCE NLLLDPDTAV LKLCDFGSAK QLVRGEPNVS XICSRYYRAP ELIFGATDYT DATA SEQUENCE SSIDVWSAGC VLAELLLGQP IFPGDSGVDQ LVEIIKVLGT PTREQIREMN DATA SEQUENCE PNYTEFKFPQ IKAHPWTKVF RPRTPPEAIA LCSRLLEYTP TARLTPLEAC DATA SEQUENCE AHSFFDELRD PNVKLPNGRD TPALFNFTTQ ELSSNPPLAT ILIPPHARIQ 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.529 176.600 -0.118 0.000 0.988 36 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 36 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 37 V N 3.161 122.994 119.914 -0.135 0.000 2.318 37 V HA 0.395 4.515 4.120 0.000 0.000 0.271 37 V C 0.225 176.155 176.094 -0.274 0.000 1.030 37 V CA -0.486 61.705 62.300 -0.182 0.000 0.844 37 V CB 0.694 32.440 31.823 -0.128 0.000 1.015 37 V HN 0.844 nan 8.190 nan 0.000 0.460 38 T N 3.998 118.270 114.554 -0.471 0.000 2.884 38 T HA 0.362 4.712 4.350 0.000 0.000 0.298 38 T C 0.276 174.638 174.700 -0.563 0.000 0.998 38 T CA -0.053 61.673 62.100 -0.624 0.000 1.124 38 T CB 0.682 68.879 68.868 -1.118 0.000 0.931 38 T HN 0.683 nan 8.240 nan 0.000 0.531 39 T N 2.753 117.081 114.554 -0.377 0.000 2.879 39 T HA 0.635 4.985 4.350 0.000 0.000 0.290 39 T C -0.210 174.325 174.700 -0.274 0.000 0.993 39 T CA -0.770 61.164 62.100 -0.277 0.000 0.975 39 T CB 1.268 70.020 68.868 -0.193 0.000 0.981 39 T HN 0.638 nan 8.240 nan 0.000 0.439 40 V N 0.083 119.812 119.914 -0.309 0.000 3.102 40 V HA 0.874 4.995 4.120 0.000 0.000 0.312 40 V C -0.780 175.131 176.094 -0.305 0.000 1.135 40 V CA -1.081 60.990 62.300 -0.382 0.000 1.022 40 V CB 1.921 33.245 31.823 -0.831 0.000 1.056 40 V HN 0.572 nan 8.190 nan 0.000 0.436 41 V N 2.108 121.889 119.914 -0.222 0.000 2.350 41 V HA 0.843 4.963 4.120 0.000 0.000 0.276 41 V C 0.589 176.620 176.094 -0.105 0.000 1.028 41 V CA 0.550 62.766 62.300 -0.140 0.000 0.860 41 V CB 0.450 32.233 31.823 -0.067 0.000 0.990 41 V HN 1.413 nan 8.190 nan 0.000 0.453 42 A N 3.971 126.708 122.820 -0.139 0.000 2.435 42 A HA 0.915 5.235 4.320 0.000 0.000 0.296 42 A C -0.133 177.391 177.584 -0.098 0.000 1.147 42 A CA -0.621 51.376 52.037 -0.067 0.000 0.775 42 A CB 1.809 20.803 19.000 -0.009 0.000 1.340 42 A HN 0.601 nan 8.150 nan 0.000 0.427 43 T N 2.474 116.887 114.554 -0.236 0.000 2.859 43 T HA 0.578 4.928 4.350 0.000 0.000 0.281 43 T C -2.744 171.978 174.700 0.037 0.000 1.005 43 T CA -0.955 61.000 62.100 -0.241 0.000 1.025 43 T CB 1.363 69.822 68.868 -0.682 0.000 0.977 43 T HN 0.368 nan 8.240 nan 0.000 0.458 44 P HA 0.172 nan 4.420 nan 0.000 0.271 44 P C 1.070 178.458 177.300 0.146 0.000 1.220 44 P CA -0.074 63.106 63.100 0.133 0.000 0.768 44 P CB 0.549 32.305 31.700 0.093 0.000 0.848 45 G N 3.273 112.127 108.800 0.089 0.000 2.545 45 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 45 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 45 G C -0.003 174.943 174.900 0.078 0.000 1.218 45 G CA 0.769 45.956 45.100 0.145 0.000 0.787 45 G HN 0.520 nan 8.290 nan 0.000 0.571 46 Q N 0.122 119.925 119.800 0.005 0.000 2.400 46 Q HA 0.583 4.923 4.340 0.000 0.000 0.255 46 Q C 0.106 176.116 176.000 0.017 0.000 1.008 46 Q CA 0.511 56.319 55.803 0.008 0.000 0.841 46 Q CB 1.564 30.292 28.738 -0.017 0.000 1.220 46 Q HN 0.681 nan 8.270 nan 0.000 0.474 47 G N 2.266 111.093 108.800 0.046 0.000 2.333 47 G HA2 0.106 4.066 3.960 0.000 0.000 0.330 47 G HA3 0.106 4.066 3.960 0.000 0.000 0.330 47 G C -2.874 172.066 174.900 0.066 0.000 1.465 47 G CA -1.301 43.827 45.100 0.047 0.000 0.996 47 G HN 0.344 nan 8.290 nan 0.000 0.655 48 P HA 0.072 nan 4.420 nan 0.000 0.260 48 P C 0.351 177.692 177.300 0.069 0.000 1.147 48 P CA 0.248 63.383 63.100 0.058 0.000 0.758 48 P CB 0.405 32.133 31.700 0.047 0.000 0.744 49 D N 1.902 122.346 120.400 0.073 0.000 2.408 49 D HA -0.115 4.525 4.640 0.000 0.000 0.248 49 D C 0.693 177.024 176.300 0.051 0.000 1.122 49 D CA 0.784 54.831 54.000 0.079 0.000 0.964 49 D CB 0.017 40.868 40.800 0.085 0.000 0.884 49 D HN 0.262 nan 8.370 nan 0.000 0.524 50 R N 1.057 121.583 120.500 0.043 0.000 2.229 50 R HA 0.276 4.616 4.340 0.000 0.000 0.328 50 R C -2.409 173.903 176.300 0.021 0.000 1.009 50 R CA -1.402 54.715 56.100 0.028 0.000 0.864 50 R CB 1.083 31.398 30.300 0.026 0.000 1.085 50 R HN -0.191 nan 8.270 nan 0.000 0.453 51 P HA -0.048 nan 4.420 nan 0.000 0.270 51 P C -1.166 176.121 177.300 -0.022 0.000 1.221 51 P CA 0.161 63.248 63.100 -0.021 0.000 0.788 51 P CB 0.596 32.278 31.700 -0.029 0.000 0.904 52 Q N -0.584 119.181 119.800 -0.059 0.000 2.565 52 Q HA 0.393 4.733 4.340 0.000 0.000 0.294 52 Q C -0.919 174.993 176.000 -0.148 0.000 1.005 52 Q CA -0.933 54.820 55.803 -0.082 0.000 0.771 52 Q CB 1.885 30.576 28.738 -0.077 0.000 1.486 52 Q HN 0.355 nan 8.270 nan 0.000 0.422 53 E N 0.393 120.507 120.200 -0.143 0.000 2.318 53 E HA 0.533 4.883 4.350 0.000 0.000 0.265 53 E C -1.204 175.252 176.600 -0.240 0.000 1.069 53 E CA -0.517 55.781 56.400 -0.170 0.000 0.893 53 E CB 1.623 31.249 29.700 -0.124 0.000 1.076 53 E HN 0.201 nan 8.360 nan 0.000 0.414 54 V N 2.068 121.829 119.914 -0.256 0.000 2.624 54 V HA 0.141 4.261 4.120 0.000 0.000 0.294 54 V C -0.923 175.084 176.094 -0.146 0.000 1.077 54 V CA -0.667 61.473 62.300 -0.267 0.000 0.905 54 V CB 1.946 33.500 31.823 -0.450 0.000 1.025 54 V HN 0.566 nan 8.190 nan 0.000 0.440 55 S N 4.700 120.346 115.700 -0.090 0.000 2.475 55 S HA 0.879 5.350 4.470 0.000 0.000 0.298 55 S C -0.921 173.703 174.600 0.041 0.000 1.119 55 S CA -0.539 57.608 58.200 -0.089 0.000 1.085 55 S CB 1.316 64.451 63.200 -0.108 0.000 1.028 55 S HN 0.775 nan 8.310 nan 0.000 0.489 56 Y N -0.858 119.383 120.300 -0.098 0.000 2.638 56 Y HA 0.902 5.452 4.550 0.000 0.000 0.339 56 Y C -0.194 175.672 175.900 -0.056 0.000 1.084 56 Y CA -0.974 57.090 58.100 -0.060 0.000 1.068 56 Y CB 1.207 39.641 38.460 -0.044 0.000 1.294 56 Y HN 0.560 nan 8.280 nan 0.000 0.480 57 T N -0.941 113.696 114.554 0.138 0.000 2.671 57 T HA 0.319 4.670 4.350 0.000 0.000 0.300 57 T C -1.450 173.302 174.700 0.087 0.000 1.238 57 T CA -0.063 62.059 62.100 0.037 0.000 1.020 57 T CB 0.724 69.587 68.868 -0.009 0.000 1.503 57 T HN 0.859 nan 8.240 nan 0.000 0.497 58 D N 1.320 121.745 120.400 0.041 0.000 2.751 58 D HA -0.115 4.525 4.640 0.000 0.000 0.233 58 D C -0.068 176.269 176.300 0.062 0.000 1.149 58 D CA 1.146 55.170 54.000 0.039 0.000 0.682 58 D CB -1.778 39.039 40.800 0.028 0.000 1.068 58 D HN 0.603 nan 8.370 nan 0.000 0.429 59 T N 0.776 115.390 114.554 0.100 0.000 2.926 59 T HA 0.359 4.709 4.350 0.000 0.000 0.307 59 T C 0.788 175.569 174.700 0.134 0.000 1.059 59 T CA -0.105 62.081 62.100 0.144 0.000 1.122 59 T CB 1.624 70.605 68.868 0.189 0.000 0.972 59 T HN 0.387 nan 8.240 nan 0.000 0.545 60 K N -0.496 120.016 120.400 0.186 0.000 2.600 60 K HA 0.415 4.735 4.320 0.000 0.000 0.262 60 K C -1.678 175.007 176.600 0.141 0.000 0.935 60 K CA -0.985 55.397 56.287 0.159 0.000 0.866 60 K CB 0.670 33.207 32.500 0.061 0.000 1.354 60 K HN 0.255 nan 8.250 nan 0.000 0.419 61 V N 4.222 124.163 119.914 0.045 0.000 2.585 61 V HA 0.076 4.197 4.120 0.000 0.000 0.296 61 V C 1.192 177.227 176.094 -0.099 0.000 1.035 61 V CA 0.307 62.491 62.300 -0.193 0.000 1.084 61 V CB 0.364 32.034 31.823 -0.254 0.000 0.953 61 V HN 0.861 nan 8.190 nan 0.000 0.483 62 I N 1.564 122.075 120.570 -0.100 0.000 4.338 62 I HA 0.674 4.844 4.170 0.000 0.000 0.329 62 I C 0.594 176.704 176.117 -0.011 0.000 1.378 62 I CA 0.044 61.325 61.300 -0.032 0.000 1.170 62 I CB 0.909 38.906 38.000 -0.005 0.000 1.206 62 I HN 0.616 nan 8.210 nan 0.000 0.432 63 G N 1.012 109.793 108.800 -0.031 0.000 2.755 63 G HA2 0.493 4.454 3.960 0.000 0.000 0.297 63 G HA3 0.493 4.454 3.960 0.000 0.000 0.297 63 G C -2.376 172.549 174.900 0.042 0.000 1.441 63 G CA -0.433 44.698 45.100 0.052 0.000 0.964 63 G HN 0.145 nan 8.290 nan 0.000 0.540 64 N N -0.812 117.916 118.700 0.047 0.000 2.697 64 N HA 0.864 5.604 4.740 0.000 0.000 0.272 64 N C 0.184 175.532 175.510 -0.269 0.000 1.381 64 N CA 0.668 53.628 53.050 -0.150 0.000 0.797 64 N CB 2.232 40.633 38.487 -0.145 0.000 1.523 64 N HN 1.494 nan 8.380 nan 0.000 0.518 65 G N -0.999 107.463 108.800 -0.563 0.000 2.350 65 G HA2 0.077 4.037 3.960 0.000 0.000 0.276 65 G HA3 0.077 4.037 3.960 0.000 0.000 0.276 65 G C 0.117 174.657 174.900 -0.601 0.000 1.313 65 G CA 0.253 45.036 45.100 -0.528 0.000 0.903 65 G HN 0.773 nan 8.290 nan 0.000 0.490 66 S N -0.362 115.132 115.700 -0.342 0.000 2.371 66 S HA -0.001 4.469 4.470 0.000 0.000 0.224 66 S C 2.311 176.788 174.600 -0.204 0.000 1.029 66 S CA 2.257 60.341 58.200 -0.193 0.000 0.978 66 S CB -0.764 62.411 63.200 -0.042 0.000 0.833 66 S HN 1.409 nan 8.310 nan 0.000 0.466 67 F N 2.490 122.430 119.950 -0.015 0.000 2.154 67 F HA 0.343 4.870 4.527 0.000 0.000 0.301 67 F C 1.426 177.230 175.800 0.007 0.000 1.087 67 F CA 0.371 58.365 58.000 -0.011 0.000 1.274 67 F CB -1.154 37.834 39.000 -0.020 0.000 1.009 67 F HN 0.575 nan 8.300 nan 0.000 0.485 68 G N -0.372 108.051 108.800 -0.627 0.000 2.480 68 G HA2 0.346 4.306 3.960 0.000 0.000 0.109 68 G HA3 0.346 4.306 3.960 0.000 0.000 0.109 68 G C -1.544 173.091 174.900 -0.441 0.000 1.172 68 G CA -0.238 44.704 45.100 -0.263 0.000 1.091 68 G HN 0.303 nan 8.290 nan 0.000 0.464 69 V N -0.152 119.723 119.914 -0.065 0.000 2.925 69 V HA 0.753 4.873 4.120 0.000 0.000 0.311 69 V C -0.540 175.579 176.094 0.041 0.000 1.104 69 V CA -0.665 61.570 62.300 -0.109 0.000 0.954 69 V CB 1.935 33.621 31.823 -0.229 0.000 1.022 69 V HN 0.873 nan 8.190 nan 0.000 0.427 70 V N 3.494 123.362 119.914 -0.077 0.000 2.604 70 V HA 0.632 4.752 4.120 0.000 0.000 0.305 70 V C -1.271 174.698 176.094 -0.209 0.000 1.043 70 V CA -0.662 61.637 62.300 -0.001 0.000 0.888 70 V CB 1.771 33.645 31.823 0.085 0.000 0.995 70 V HN 0.781 nan 8.190 nan 0.000 0.429 71 Y N 1.430 121.736 120.300 0.011 0.000 2.659 71 Y HA 0.678 5.229 4.550 0.000 0.000 0.333 71 Y C 0.084 175.940 175.900 -0.074 0.000 1.064 71 Y CA -0.927 57.161 58.100 -0.019 0.000 1.141 71 Y CB 1.461 39.919 38.460 -0.003 0.000 1.316 71 Y HN 0.492 nan 8.280 nan 0.000 0.509 72 Q N 1.011 120.849 119.800 0.063 0.000 2.372 72 Q HA 0.847 5.187 4.340 0.000 0.000 0.273 72 Q C -1.778 174.176 176.000 -0.078 0.000 1.078 72 Q CA -0.785 54.927 55.803 -0.151 0.000 0.806 72 Q CB 2.519 31.032 28.738 -0.376 0.000 1.332 72 Q HN 0.918 nan 8.270 nan 0.000 0.435 73 A N 2.930 125.690 122.820 -0.101 0.000 2.581 73 A HA 0.653 4.974 4.320 0.000 0.000 0.290 73 A C -1.870 175.720 177.584 0.009 0.000 1.119 73 A CA -0.736 51.301 52.037 -0.000 0.000 0.670 73 A CB 1.792 20.842 19.000 0.083 0.000 1.280 73 A HN 0.606 nan 8.150 nan 0.000 0.425 74 K N 0.910 121.351 120.400 0.069 0.000 2.270 74 K HA 0.668 4.988 4.320 0.000 0.000 0.255 74 K C -1.390 175.272 176.600 0.104 0.000 0.936 74 K CA -0.545 55.784 56.287 0.071 0.000 0.809 74 K CB 1.036 33.568 32.500 0.054 0.000 1.131 74 K HN 0.646 nan 8.250 nan 0.000 0.427 75 L N 4.239 125.519 121.223 0.095 0.000 2.331 75 L HA 0.145 4.486 4.340 0.000 0.000 0.278 75 L C 1.074 177.986 176.870 0.070 0.000 1.106 75 L CA -0.848 54.053 54.840 0.102 0.000 0.824 75 L CB 0.960 43.084 42.059 0.109 0.000 1.142 75 L HN 0.880 nan 8.230 nan 0.000 0.443 76 C N 0.677 120.010 119.300 0.055 0.000 2.456 76 C HA -0.075 4.385 4.460 0.000 0.000 0.279 76 C C 1.837 176.839 174.990 0.020 0.000 1.427 76 C CA 0.603 59.635 59.018 0.025 0.000 1.778 76 C CB -1.038 26.702 27.740 -0.001 0.000 1.842 76 C HN 0.947 nan 8.230 nan 0.000 0.531 77 D N -1.292 119.125 120.400 0.028 0.000 2.479 77 D HA 0.030 4.671 4.640 0.000 0.000 0.221 77 D C 1.394 177.718 176.300 0.039 0.000 1.104 77 D CA 0.514 54.529 54.000 0.026 0.000 0.849 77 D CB -0.341 40.471 40.800 0.018 0.000 1.072 77 D HN 0.340 nan 8.370 nan 0.000 0.502 78 S N -0.513 115.220 115.700 0.054 0.000 2.505 78 S HA 0.378 4.848 4.470 0.000 0.000 0.216 78 S C 1.806 176.438 174.600 0.053 0.000 1.018 78 S CA 0.371 58.607 58.200 0.060 0.000 0.911 78 S CB 1.071 64.323 63.200 0.085 0.000 0.818 78 S HN 0.563 nan 8.310 nan 0.000 0.497 79 G N 2.236 111.067 108.800 0.052 0.000 2.562 79 G HA2 -0.357 3.604 3.960 0.000 0.000 0.241 79 G HA3 -0.357 3.604 3.960 0.000 0.000 0.241 79 G C -0.031 174.904 174.900 0.059 0.000 1.120 79 G CA 0.531 45.660 45.100 0.048 0.000 0.673 79 G HN 0.560 nan 8.290 nan 0.000 0.519 80 E N 0.557 120.795 120.200 0.064 0.000 2.565 80 E HA 0.261 4.611 4.350 0.000 0.000 0.268 80 E C 0.430 177.083 176.600 0.088 0.000 1.000 80 E CA 0.245 56.690 56.400 0.075 0.000 0.964 80 E CB 0.512 30.256 29.700 0.073 0.000 0.955 80 E HN 0.461 nan 8.360 nan 0.000 0.459 81 L N 2.584 123.876 121.223 0.115 0.000 2.343 81 L HA 0.482 4.822 4.340 0.000 0.000 0.275 81 L C -0.148 176.815 176.870 0.156 0.000 1.056 81 L CA -0.669 54.248 54.840 0.127 0.000 0.804 81 L CB 1.351 43.539 42.059 0.214 0.000 1.203 81 L HN 0.388 nan 8.230 nan 0.000 0.440 82 V N -0.179 119.785 119.914 0.084 0.000 3.181 82 V HA 0.941 5.062 4.120 0.000 0.000 0.308 82 V C -0.761 175.351 176.094 0.029 0.000 1.214 82 V CA -0.844 61.516 62.300 0.100 0.000 1.053 82 V CB 1.746 33.608 31.823 0.065 0.000 1.069 82 V HN 0.779 nan 8.190 nan 0.000 0.441 83 A N 2.023 124.891 122.820 0.080 0.000 2.337 83 A HA 0.943 5.263 4.320 0.000 0.000 0.329 83 A C -0.660 176.945 177.584 0.036 0.000 1.146 83 A CA -0.757 51.314 52.037 0.057 0.000 0.800 83 A CB 0.919 20.000 19.000 0.134 0.000 1.220 83 A HN 0.991 nan 8.150 nan 0.000 0.472 84 I N 1.914 122.514 120.570 0.049 0.000 2.439 84 I HA 0.298 4.468 4.170 0.000 0.000 0.283 84 I C -0.072 176.118 176.117 0.122 0.000 1.023 84 I CA -0.381 60.939 61.300 0.034 0.000 1.100 84 I CB 1.732 39.701 38.000 -0.052 0.000 1.238 84 I HN 0.681 nan 8.210 nan 0.000 0.445 85 K N 6.867 127.305 120.400 0.064 0.000 2.248 85 K HA 0.341 4.661 4.320 0.000 0.000 0.281 85 K C -0.564 176.082 176.600 0.077 0.000 1.054 85 K CA -0.570 55.777 56.287 0.100 0.000 0.903 85 K CB 1.065 33.596 32.500 0.051 0.000 1.077 85 K HN 0.472 nan 8.250 nan 0.000 0.474 86 K N 4.496 124.990 120.400 0.157 0.000 2.367 86 K HA 0.255 4.575 4.320 0.000 0.000 0.263 86 K C -1.370 175.332 176.600 0.169 0.000 1.000 86 K CA -0.710 55.649 56.287 0.121 0.000 0.891 86 K CB 1.258 33.852 32.500 0.157 0.000 1.117 86 K HN 0.344 nan 8.250 nan 0.000 0.443 87 V N 4.512 124.526 119.914 0.166 0.000 2.667 87 V HA 0.361 4.481 4.120 0.000 0.000 0.308 87 V C -0.551 175.693 176.094 0.251 0.000 1.048 87 V CA -1.152 61.261 62.300 0.189 0.000 0.928 87 V CB 1.619 33.511 31.823 0.116 0.000 1.004 87 V HN 0.648 nan 8.190 nan 0.000 0.444 88 L N 3.650 124.990 121.223 0.194 0.000 2.265 88 L HA 0.603 4.944 4.340 0.000 0.000 0.288 88 L C -0.307 176.542 176.870 -0.035 0.000 1.058 88 L CA 0.360 55.195 54.840 -0.009 0.000 0.809 88 L CB 1.085 43.137 42.059 -0.013 0.000 1.179 88 L HN 0.818 nan 8.230 nan 0.000 0.429 89 Q N 2.923 122.683 119.800 -0.066 0.000 2.377 89 Q HA 0.370 4.710 4.340 0.000 0.000 0.271 89 Q C -1.400 174.596 176.000 -0.008 0.000 1.077 89 Q CA -0.552 55.249 55.803 -0.003 0.000 0.820 89 Q CB 1.666 30.447 28.738 0.070 0.000 1.347 89 Q HN 0.635 nan 8.270 nan 0.000 0.444 90 D N 2.131 122.547 120.400 0.026 0.000 2.295 90 D HA 0.143 4.783 4.640 0.000 0.000 0.248 90 D C 0.176 176.561 176.300 0.141 0.000 1.154 90 D CA 0.125 54.169 54.000 0.073 0.000 0.857 90 D CB 0.966 41.821 40.800 0.090 0.000 1.117 90 D HN 0.628 nan 8.370 nan 0.000 0.468 91 K N 2.936 123.390 120.400 0.090 0.000 2.044 91 K HA -0.199 4.121 4.320 0.000 0.000 0.210 91 K C 1.963 178.607 176.600 0.073 0.000 1.049 91 K CA 1.200 57.525 56.287 0.063 0.000 0.927 91 K CB 0.122 32.632 32.500 0.016 0.000 0.713 91 K HN 0.425 nan 8.250 nan 0.000 0.443 92 R N 0.085 120.640 120.500 0.092 0.000 2.112 92 R HA -0.136 4.204 4.340 0.000 0.000 0.242 92 R C 0.744 176.965 176.300 -0.132 0.000 1.137 92 R CA 1.258 57.326 56.100 -0.052 0.000 0.944 92 R CB -0.389 29.838 30.300 -0.122 0.000 0.857 92 R HN 0.046 nan 8.270 nan 0.000 0.435 93 F N 0.644 120.593 119.950 -0.003 0.000 2.380 93 F HA 0.296 4.823 4.527 0.000 0.000 0.319 93 F C 0.835 176.640 175.800 0.008 0.000 1.113 93 F CA -0.854 57.147 58.000 0.001 0.000 1.056 93 F CB 0.460 39.461 39.000 0.000 0.000 1.289 93 F HN -0.297 nan 8.300 nan 0.000 0.515 94 K N 0.380 120.906 120.400 0.210 0.000 2.117 94 K HA 0.180 4.500 4.320 0.000 0.000 0.240 94 K C -0.344 176.321 176.600 0.109 0.000 1.031 94 K CA -0.836 55.523 56.287 0.120 0.000 0.909 94 K CB 0.403 32.947 32.500 0.073 0.000 1.097 94 K HN 0.454 nan 8.250 nan 0.000 0.492 95 N N 1.572 120.307 118.700 0.059 0.000 2.501 95 N HA 0.084 4.824 4.740 0.000 0.000 0.245 95 N C 0.417 175.919 175.510 -0.013 0.000 0.974 95 N CA 0.016 53.080 53.050 0.024 0.000 0.941 95 N CB 0.859 39.352 38.487 0.011 0.000 1.122 95 N HN 0.495 nan 8.380 nan 0.000 0.507 96 R N 2.225 122.723 120.500 -0.004 0.000 2.133 96 R HA -0.254 4.086 4.340 0.000 0.000 0.245 96 R C 1.490 177.768 176.300 -0.037 0.000 1.137 96 R CA 2.275 58.367 56.100 -0.013 0.000 0.947 96 R CB 0.031 30.328 30.300 -0.005 0.000 0.865 96 R HN 0.712 nan 8.270 nan 0.000 0.437 97 E N 0.000 120.176 120.200 -0.041 0.000 2.051 97 E HA -0.221 4.129 4.350 0.000 0.000 0.192 97 E C 1.969 178.491 176.600 -0.131 0.000 0.991 97 E CA 1.242 57.606 56.400 -0.059 0.000 0.799 97 E CB -0.102 29.573 29.700 -0.042 0.000 0.748 97 E HN 0.167 nan 8.360 nan 0.000 0.449 98 L N 1.111 122.240 121.223 -0.157 0.000 2.012 98 L HA -0.239 4.101 4.340 0.000 0.000 0.210 98 L C 2.230 178.946 176.870 -0.258 0.000 1.073 98 L CA 1.793 56.472 54.840 -0.267 0.000 0.748 98 L CB -0.522 41.346 42.059 -0.317 0.000 0.891 98 L HN 0.167 nan 8.230 nan 0.000 0.431 99 Q N -0.311 119.387 119.800 -0.169 0.000 2.135 99 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 99 Q C 2.397 178.303 176.000 -0.157 0.000 0.981 99 Q CA 2.170 57.892 55.803 -0.136 0.000 0.856 99 Q CB -0.419 28.277 28.738 -0.071 0.000 0.902 99 Q HN 0.614 nan 8.270 nan 0.000 0.425 100 I N 0.068 120.542 120.570 -0.160 0.000 2.202 100 I HA -0.239 3.931 4.170 0.000 0.000 0.242 100 I C 2.093 178.020 176.117 -0.317 0.000 1.091 100 I CA 0.774 61.953 61.300 -0.201 0.000 1.368 100 I CB -0.218 37.710 38.000 -0.121 0.000 1.058 100 I HN 0.174 nan 8.210 nan 0.000 0.410 101 M N 0.167 119.564 119.600 -0.338 0.000 2.358 101 M HA -0.160 4.320 4.480 0.000 0.000 0.264 101 M C 2.204 178.336 176.300 -0.280 0.000 1.064 101 M CA 1.574 56.645 55.300 -0.382 0.000 1.093 101 M CB -1.183 31.218 32.600 -0.332 0.000 1.401 101 M HN 0.233 nan 8.290 nan 0.000 0.440 102 R N -0.109 120.247 120.500 -0.240 0.000 2.153 102 R HA -0.047 4.293 4.340 0.000 0.000 0.218 102 R C 2.058 178.273 176.300 -0.142 0.000 1.072 102 R CA 0.763 56.765 56.100 -0.162 0.000 0.990 102 R CB -0.030 30.185 30.300 -0.142 0.000 0.889 102 R HN 0.439 nan 8.270 nan 0.000 0.452 103 K N 0.626 120.890 120.400 -0.227 0.000 2.116 103 K HA 0.053 4.373 4.320 0.000 0.000 0.203 103 K C 0.581 176.995 176.600 -0.310 0.000 1.052 103 K CA 0.497 56.614 56.287 -0.283 0.000 0.952 103 K CB 0.027 32.204 32.500 -0.538 0.000 0.729 103 K HN 0.090 nan 8.250 nan 0.000 0.446 104 L N 2.521 123.549 121.223 -0.325 0.000 2.410 104 L HA 0.088 4.428 4.340 0.000 0.000 0.273 104 L C -0.306 176.581 176.870 0.027 0.000 1.144 104 L CA -0.048 54.728 54.840 -0.105 0.000 0.863 104 L CB 0.109 42.047 42.059 -0.202 0.000 1.140 104 L HN 0.069 nan 8.230 nan 0.000 0.463 105 D N 2.822 123.333 120.400 0.184 0.000 2.411 105 D HA 0.209 4.849 4.640 0.000 0.000 0.239 105 D C -1.204 175.049 176.300 -0.078 0.000 1.307 105 D CA -0.236 53.792 54.000 0.047 0.000 0.930 105 D CB 0.542 41.375 40.800 0.055 0.000 1.395 105 D HN 0.459 nan 8.370 nan 0.000 0.536 106 H N 1.462 120.360 119.070 -0.287 0.000 2.980 106 H HA 0.240 4.796 4.556 0.000 0.000 0.367 106 H C 1.149 176.317 175.328 -0.267 0.000 1.206 106 H CA -0.432 55.324 56.048 -0.486 0.000 1.126 106 H CB 1.918 31.166 29.762 -0.856 0.000 1.838 106 H HN 0.394 nan 8.280 nan 0.000 0.552 107 C N 1.261 120.418 119.300 -0.238 0.000 2.481 107 C HA 0.184 4.644 4.460 0.000 0.000 0.275 107 C C 0.983 176.006 174.990 0.054 0.000 1.419 107 C CA 0.178 59.138 59.018 -0.096 0.000 1.773 107 C CB -1.341 26.275 27.740 -0.207 0.000 1.862 107 C HN 0.617 nan 8.230 nan 0.000 0.530 108 N N 0.519 119.392 118.700 0.288 0.000 2.321 108 N HA 0.468 5.209 4.740 0.000 0.000 0.242 108 N C -0.703 174.795 175.510 -0.019 0.000 1.141 108 N CA -0.037 53.045 53.050 0.054 0.000 0.864 108 N CB 0.305 38.781 38.487 -0.019 0.000 1.100 108 N HN 0.543 nan 8.380 nan 0.000 0.510 109 I N 0.449 121.035 120.570 0.027 0.000 2.534 109 I HA 0.182 4.352 4.170 0.000 0.000 0.288 109 I C -0.231 175.897 176.117 0.018 0.000 1.077 109 I CA -1.122 60.204 61.300 0.043 0.000 1.051 109 I CB 2.382 40.414 38.000 0.054 0.000 1.234 109 I HN -0.206 nan 8.210 nan 0.000 0.425 110 V N 7.017 126.954 119.914 0.039 0.000 2.584 110 V HA -0.012 4.108 4.120 0.000 0.000 0.303 110 V C 0.612 176.681 176.094 -0.042 0.000 1.035 110 V CA 0.407 62.710 62.300 0.005 0.000 1.172 110 V CB 0.557 32.402 31.823 0.037 0.000 0.896 110 V HN 0.796 nan 8.190 nan 0.000 0.486 111 R N 5.580 126.052 120.500 -0.046 0.000 2.390 111 R HA 0.360 4.700 4.340 0.000 0.000 0.291 111 R C -0.678 175.578 176.300 -0.073 0.000 1.070 111 R CA -0.821 55.238 56.100 -0.069 0.000 1.014 111 R CB 0.997 31.258 30.300 -0.064 0.000 1.007 111 R HN 0.679 nan 8.270 nan 0.000 0.466 112 L N 5.946 127.114 121.223 -0.092 0.000 2.295 112 L HA 0.213 4.553 4.340 0.000 0.000 0.288 112 L C 0.980 177.796 176.870 -0.090 0.000 1.079 112 L CA 0.031 54.827 54.840 -0.073 0.000 0.830 112 L CB 0.694 42.704 42.059 -0.082 0.000 1.200 112 L HN 0.713 nan 8.230 nan 0.000 0.438 113 R N 4.150 124.583 120.500 -0.111 0.000 2.064 113 R HA 0.026 4.366 4.340 0.000 0.000 0.228 113 R C -0.291 175.694 176.300 -0.525 0.000 1.144 113 R CA 1.475 57.383 56.100 -0.319 0.000 0.932 113 R CB -0.464 29.712 30.300 -0.206 0.000 0.833 113 R HN 0.620 nan 8.270 nan 0.000 0.429 114 Y N -1.802 118.564 120.300 0.111 0.000 2.715 114 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 114 Y C -0.715 175.329 175.900 0.240 0.000 1.197 114 Y CA -1.568 56.617 58.100 0.142 0.000 1.079 114 Y CB 1.647 40.169 38.460 0.104 0.000 1.298 114 Y HN 0.035 nan 8.280 nan 0.000 0.477 115 F N 0.746 120.850 119.950 0.257 0.000 2.622 115 F HA 0.754 5.282 4.527 0.000 0.000 0.318 115 F C -2.017 173.850 175.800 0.112 0.000 1.135 115 F CA -1.567 56.454 58.000 0.034 0.000 1.015 115 F CB 0.905 39.855 39.000 -0.083 0.000 1.275 115 F HN 0.349 nan 8.300 nan 0.000 0.457 116 F N 0.977 120.904 119.950 -0.039 0.000 2.692 116 F HA 0.865 5.392 4.527 0.000 0.000 0.320 116 F C -2.079 173.640 175.800 -0.135 0.000 1.123 116 F CA -1.958 56.007 58.000 -0.058 0.000 0.961 116 F CB 1.213 40.206 39.000 -0.011 0.000 1.383 116 F HN 0.486 nan 8.300 nan 0.000 0.483 117 Y N -0.052 120.430 120.300 0.303 0.000 2.587 117 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 117 Y C -0.136 175.947 175.900 0.304 0.000 1.065 117 Y CA -0.989 57.237 58.100 0.210 0.000 1.126 117 Y CB 2.278 40.839 38.460 0.169 0.000 1.279 117 Y HN 0.700 nan 8.280 nan 0.000 0.489 118 S N -0.075 115.873 115.700 0.414 0.000 2.570 118 S HA 0.307 4.777 4.470 0.000 0.000 0.286 118 S C -0.814 173.990 174.600 0.341 0.000 1.099 118 S CA -0.980 57.441 58.200 0.368 0.000 0.913 118 S CB 1.716 65.125 63.200 0.347 0.000 1.085 118 S HN 0.587 nan 8.310 nan 0.000 0.480 119 S N 1.948 117.806 115.700 0.264 0.000 2.546 119 S HA 0.322 4.792 4.470 0.000 0.000 0.290 119 S C 0.716 175.473 174.600 0.263 0.000 1.262 119 S CA -0.252 58.070 58.200 0.204 0.000 1.083 119 S CB -0.604 62.685 63.200 0.148 0.000 0.859 119 S HN 0.801 nan 8.310 nan 0.000 0.495 120 G N 3.295 112.174 108.800 0.132 0.000 2.580 120 G HA2 0.340 4.300 3.960 0.000 0.000 0.278 120 G HA3 0.340 4.300 3.960 0.000 0.000 0.278 120 G C 0.437 175.388 174.900 0.085 0.000 1.212 120 G CA -0.370 44.734 45.100 0.006 0.000 0.939 120 G HN 0.735 nan 8.290 nan 0.000 0.513 121 E N -0.567 119.674 120.200 0.069 0.000 2.110 121 E HA 0.052 4.402 4.350 0.000 0.000 0.193 121 E C 1.053 177.673 176.600 0.033 0.000 0.950 121 E CA 0.493 56.941 56.400 0.079 0.000 0.840 121 E CB 0.029 29.793 29.700 0.106 0.000 0.809 121 E HN 0.365 nan 8.360 nan 0.000 0.465 122 K N 1.309 121.713 120.400 0.006 0.000 2.316 122 K HA 0.071 4.391 4.320 0.000 0.000 0.289 122 K C 0.585 177.180 176.600 -0.007 0.000 1.070 122 K CA -0.059 56.228 56.287 0.000 0.000 0.928 122 K CB 0.433 32.928 32.500 -0.007 0.000 1.039 122 K HN -0.048 nan 8.250 nan 0.000 0.480 123 K N 1.601 122.003 120.400 0.004 0.000 2.248 123 K HA -0.236 4.085 4.320 0.000 0.000 0.208 123 K C 0.511 177.110 176.600 -0.002 0.000 1.044 123 K CA 2.157 58.446 56.287 0.003 0.000 0.933 123 K CB -0.055 32.448 32.500 0.006 0.000 0.723 123 K HN 0.725 nan 8.250 nan 0.000 0.475 124 D N 0.013 120.412 120.400 -0.003 0.000 2.587 124 D HA 0.070 4.710 4.640 0.000 0.000 0.233 124 D C -0.562 175.734 176.300 -0.008 0.000 1.213 124 D CA 0.080 54.082 54.000 0.003 0.000 0.827 124 D CB 0.166 40.977 40.800 0.018 0.000 1.006 124 D HN 0.155 nan 8.370 nan 0.000 0.490 125 E N -0.051 120.126 120.200 -0.040 0.000 2.321 125 E HA 0.426 4.776 4.350 0.000 0.000 0.278 125 E C -0.862 175.655 176.600 -0.139 0.000 0.902 125 E CA -1.011 55.332 56.400 -0.095 0.000 0.758 125 E CB 2.890 32.503 29.700 -0.146 0.000 1.213 125 E HN 0.070 nan 8.360 nan 0.000 0.426 126 V N -0.719 119.112 119.914 -0.139 0.000 3.074 126 V HA 0.568 4.688 4.120 0.000 0.000 0.314 126 V C -1.184 174.804 176.094 -0.177 0.000 1.117 126 V CA -1.001 61.256 62.300 -0.072 0.000 1.014 126 V CB 1.228 33.140 31.823 0.147 0.000 1.057 126 V HN 0.632 nan 8.190 nan 0.000 0.438 127 Y N 1.817 122.209 120.300 0.154 0.000 2.356 127 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 127 Y C -0.130 175.764 175.900 -0.010 0.000 0.958 127 Y CA -0.594 57.551 58.100 0.075 0.000 1.196 127 Y CB 1.843 40.341 38.460 0.063 0.000 1.137 127 Y HN 0.631 nan 8.280 nan 0.000 0.485 128 L N 5.084 126.328 121.223 0.036 0.000 2.349 128 L HA 0.361 4.701 4.340 0.000 0.000 0.275 128 L C -0.570 176.114 176.870 -0.310 0.000 1.115 128 L CA -0.208 54.455 54.840 -0.295 0.000 0.820 128 L CB 0.490 42.412 42.059 -0.229 0.000 1.135 128 L HN 0.562 nan 8.230 nan 0.000 0.445 129 N N 5.697 124.040 118.700 -0.596 0.000 2.706 129 N HA 0.262 5.002 4.740 0.000 0.000 0.240 129 N C -1.338 173.891 175.510 -0.469 0.000 1.039 129 N CA -0.452 52.184 53.050 -0.690 0.000 0.888 129 N CB 1.076 38.579 38.487 -1.640 0.000 1.128 129 N HN 0.409 nan 8.380 nan 0.000 0.512 130 L N 1.732 122.827 121.223 -0.213 0.000 2.369 130 L HA 0.207 4.548 4.340 0.000 0.000 0.279 130 L C 0.509 177.357 176.870 -0.037 0.000 1.108 130 L CA -0.250 54.538 54.840 -0.087 0.000 0.852 130 L CB 0.685 42.695 42.059 -0.081 0.000 1.169 130 L HN 0.134 nan 8.230 nan 0.000 0.452 131 V N 5.811 125.751 119.914 0.043 0.000 2.258 131 V HA 0.274 4.394 4.120 0.000 0.000 0.258 131 V C 0.555 176.684 176.094 0.059 0.000 1.121 131 V CA -0.336 62.009 62.300 0.075 0.000 0.942 131 V CB -0.230 31.712 31.823 0.200 0.000 1.170 131 V HN 0.547 nan 8.190 nan 0.000 0.487 132 L N 1.913 123.156 121.223 0.033 0.000 2.488 132 L HA 0.561 4.901 4.340 0.000 0.000 0.249 132 L C 0.402 177.301 176.870 0.049 0.000 1.151 132 L CA -0.722 54.133 54.840 0.024 0.000 0.806 132 L CB 0.452 42.524 42.059 0.023 0.000 1.261 132 L HN 0.320 nan 8.230 nan 0.000 0.484 133 D N -0.846 119.579 120.400 0.042 0.000 2.255 133 D HA 0.172 4.812 4.640 0.000 0.000 0.249 133 D C -1.194 175.176 176.300 0.115 0.000 1.078 133 D CA -0.017 54.021 54.000 0.064 0.000 0.896 133 D CB 1.536 42.348 40.800 0.020 0.000 1.194 133 D HN 0.257 nan 8.370 nan 0.000 0.429 134 Y N 1.916 122.216 120.300 -0.000 0.000 2.328 134 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 134 Y C -1.097 174.800 175.900 -0.004 0.000 1.008 134 Y CA -0.519 57.581 58.100 0.001 0.000 1.129 134 Y CB 0.840 39.307 38.460 0.011 0.000 1.185 134 Y HN 0.024 nan 8.280 nan 0.000 0.476 135 V N 9.154 128.666 119.914 -0.670 0.000 2.569 135 V HA 0.308 4.428 4.120 0.000 0.000 0.301 135 V C -1.923 173.689 176.094 -0.804 0.000 1.044 135 V CA -1.296 60.635 62.300 -0.615 0.000 0.874 135 V CB 1.901 33.553 31.823 -0.286 0.000 1.002 135 V HN 0.748 nan 8.190 nan 0.000 0.424 136 P HA 0.043 nan 4.420 nan 0.000 0.231 136 P C 0.282 177.465 177.300 -0.196 0.000 1.168 136 P CA 0.431 63.276 63.100 -0.425 0.000 0.779 136 P CB 0.886 32.464 31.700 -0.204 0.000 0.844 137 E N 1.280 121.361 120.200 -0.200 0.000 2.259 137 E HA 0.335 4.685 4.350 0.000 0.000 0.281 137 E C -0.340 176.177 176.600 -0.138 0.000 1.027 137 E CA -0.237 56.080 56.400 -0.138 0.000 0.838 137 E CB 0.555 30.172 29.700 -0.138 0.000 1.066 137 E HN 0.065 nan 8.360 nan 0.000 0.401 138 T N -0.108 114.389 114.554 -0.096 0.000 2.906 138 T HA 0.280 4.630 4.350 0.000 0.000 0.295 138 T C 0.782 175.422 174.700 -0.100 0.000 1.061 138 T CA -0.773 61.272 62.100 -0.093 0.000 1.000 138 T CB 1.230 70.091 68.868 -0.010 0.000 1.103 138 T HN 0.119 nan 8.240 nan 0.000 0.486 139 V N 1.260 121.078 119.914 -0.159 0.000 2.688 139 V HA -0.120 4.000 4.120 0.000 0.000 0.256 139 V C 1.942 178.028 176.094 -0.013 0.000 1.084 139 V CA 1.811 64.010 62.300 -0.168 0.000 1.103 139 V CB -1.402 30.295 31.823 -0.209 0.000 0.688 139 V HN 0.901 nan 8.190 nan 0.000 0.480 140 Y N 1.199 121.457 120.300 -0.071 0.000 2.153 140 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 140 Y C 2.697 178.610 175.900 0.022 0.000 1.127 140 Y CA 1.654 59.746 58.100 -0.013 0.000 1.131 140 Y CB -0.283 38.161 38.460 -0.025 0.000 0.995 140 Y HN 0.048 nan 8.280 nan 0.000 0.505 141 R N -0.379 120.078 120.500 -0.071 0.000 2.094 141 R HA -0.187 4.154 4.340 0.000 0.000 0.239 141 R C 2.197 178.450 176.300 -0.079 0.000 1.137 141 R CA 2.033 58.061 56.100 -0.119 0.000 0.943 141 R CB -0.907 29.389 30.300 -0.008 0.000 0.850 141 R HN 0.296 nan 8.270 nan 0.000 0.433 142 V N 0.986 120.886 119.914 -0.023 0.000 2.231 142 V HA -0.315 3.805 4.120 0.000 0.000 0.248 142 V C 2.493 178.706 176.094 0.199 0.000 1.054 142 V CA 2.127 64.484 62.300 0.094 0.000 1.015 142 V CB -0.893 30.961 31.823 0.051 0.000 0.638 142 V HN 0.480 nan 8.190 nan 0.000 0.444 143 A N -0.232 122.624 122.820 0.060 0.000 1.883 143 A HA -0.296 4.024 4.320 0.000 0.000 0.217 143 A C 2.426 180.027 177.584 0.029 0.000 1.186 143 A CA 2.249 54.317 52.037 0.051 0.000 0.624 143 A CB -0.658 18.349 19.000 0.012 0.000 0.822 143 A HN 0.484 nan 8.150 nan 0.000 0.444 144 R N -1.572 118.838 120.500 -0.151 0.000 2.152 144 R HA -0.200 4.140 4.340 0.000 0.000 0.232 144 R C 2.072 178.358 176.300 -0.023 0.000 1.117 144 R CA 1.731 57.726 56.100 -0.175 0.000 0.981 144 R CB -0.396 29.648 30.300 -0.428 0.000 0.870 144 R HN 0.778 nan 8.270 nan 0.000 0.451 145 H N -0.452 118.599 119.070 -0.032 0.000 2.270 145 H HA -0.168 4.388 4.556 0.000 0.000 0.299 145 H C 1.364 176.679 175.328 -0.021 0.000 1.077 145 H CA 2.390 58.421 56.048 -0.029 0.000 1.294 145 H CB -0.504 29.241 29.762 -0.028 0.000 1.371 145 H HN 0.175 nan 8.280 nan 0.000 0.491 146 Y N -0.099 120.143 120.300 -0.097 0.000 2.207 146 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 146 Y C 3.239 179.070 175.900 -0.114 0.000 1.156 146 Y CA 1.544 59.571 58.100 -0.122 0.000 1.182 146 Y CB -0.877 37.583 38.460 -0.000 0.000 0.979 146 Y HN 0.278 nan 8.280 nan 0.000 0.521 147 S N 0.104 115.854 115.700 0.084 0.000 2.370 147 S HA -0.213 4.257 4.470 0.000 0.000 0.226 147 S C 2.161 176.746 174.600 -0.026 0.000 1.033 147 S CA 1.402 59.620 58.200 0.029 0.000 1.011 147 S CB -0.150 63.062 63.200 0.020 0.000 0.852 147 S HN 0.424 nan 8.310 nan 0.000 0.457 148 R N 0.447 120.904 120.500 -0.072 0.000 2.148 148 R HA 0.099 4.439 4.340 0.000 0.000 0.227 148 R C 2.111 178.339 176.300 -0.121 0.000 1.103 148 R CA 1.017 57.065 56.100 -0.086 0.000 0.983 148 R CB -0.356 29.892 30.300 -0.087 0.000 0.874 148 R HN 0.451 nan 8.270 nan 0.000 0.451 149 A N 0.885 123.587 122.820 -0.196 0.000 2.278 149 A HA 0.036 4.356 4.320 0.000 0.000 0.212 149 A C 0.569 178.096 177.584 -0.096 0.000 1.213 149 A CA 0.172 52.090 52.037 -0.198 0.000 0.840 149 A CB -0.078 18.709 19.000 -0.356 0.000 0.866 149 A HN 0.277 nan 8.150 nan 0.000 0.489 150 K N -1.621 118.748 120.400 -0.052 0.000 3.548 150 K HA -0.260 4.061 4.320 0.000 0.000 0.310 150 K C 0.570 177.183 176.600 0.021 0.000 1.282 150 K CA 1.855 58.135 56.287 -0.011 0.000 1.008 150 K CB -1.267 31.225 32.500 -0.013 0.000 1.265 150 K HN 0.935 nan 8.250 nan 0.000 0.430 151 Q N 0.456 120.279 119.800 0.038 0.000 2.171 151 Q HA 0.449 4.789 4.340 0.000 0.000 0.217 151 Q C 0.023 176.121 176.000 0.163 0.000 0.995 151 Q CA -0.568 55.292 55.803 0.095 0.000 0.979 151 Q CB 1.276 30.080 28.738 0.109 0.000 1.152 151 Q HN -0.016 nan 8.270 nan 0.000 0.525 152 T N 0.108 114.757 114.554 0.158 0.000 2.925 152 T HA 0.365 4.715 4.350 0.000 0.000 0.285 152 T C -0.675 174.048 174.700 0.038 0.000 1.021 152 T CA -0.807 61.356 62.100 0.106 0.000 1.042 152 T CB 0.836 69.740 68.868 0.059 0.000 1.037 152 T HN 0.446 nan 8.240 nan 0.000 0.481 153 L N 5.608 126.721 121.223 -0.182 0.000 2.490 153 L HA 0.364 4.704 4.340 0.000 0.000 0.274 153 L C -2.222 174.538 176.870 -0.185 0.000 1.201 153 L CA -1.027 53.508 54.840 -0.508 0.000 0.869 153 L CB -0.017 41.808 42.059 -0.389 0.000 1.123 153 L HN 0.484 nan 8.230 nan 0.000 0.484 154 P HA 0.005 nan 4.420 nan 0.000 0.264 154 P C 0.844 178.117 177.300 -0.045 0.000 1.193 154 P CA -0.223 62.878 63.100 0.001 0.000 0.763 154 P CB 0.623 32.382 31.700 0.098 0.000 0.810 155 V N 3.982 123.870 119.914 -0.043 0.000 2.380 155 V HA -0.263 3.857 4.120 0.000 0.000 0.251 155 V C 2.072 178.094 176.094 -0.120 0.000 1.063 155 V CA 1.697 63.977 62.300 -0.032 0.000 1.055 155 V CB -1.074 30.739 31.823 -0.017 0.000 0.657 155 V HN 0.579 nan 8.190 nan 0.000 0.455 156 I N -0.375 120.064 120.570 -0.219 0.000 2.208 156 I HA -0.256 3.914 4.170 0.000 0.000 0.245 156 I C 2.209 178.080 176.117 -0.411 0.000 1.097 156 I CA 1.748 62.840 61.300 -0.346 0.000 1.363 156 I CB -0.480 37.236 38.000 -0.473 0.000 1.051 156 I HN 0.351 nan 8.210 nan 0.000 0.413 157 Y N -1.082 119.028 120.300 -0.317 0.000 2.314 157 Y HA -0.134 4.417 4.550 0.000 0.000 0.293 157 Y C 2.502 177.995 175.900 -0.678 0.000 1.129 157 Y CA 1.041 58.740 58.100 -0.669 0.000 1.201 157 Y CB -0.317 37.725 38.460 -0.697 0.000 0.999 157 Y HN -0.029 nan 8.280 nan 0.000 0.541 158 V N 0.462 120.298 119.914 -0.130 0.000 2.407 158 V HA -0.298 3.822 4.120 0.000 0.000 0.248 158 V C 1.926 178.157 176.094 0.229 0.000 1.055 158 V CA 1.855 64.202 62.300 0.078 0.000 1.049 158 V CB -0.424 31.500 31.823 0.168 0.000 0.662 158 V HN 0.402 nan 8.190 nan 0.000 0.455 159 K N -0.650 119.804 120.400 0.090 0.000 2.062 159 K HA -0.082 4.238 4.320 0.000 0.000 0.205 159 K C 2.078 178.817 176.600 0.232 0.000 1.051 159 K CA 0.898 57.284 56.287 0.164 0.000 0.941 159 K CB -0.277 32.088 32.500 -0.226 0.000 0.719 159 K HN 0.205 nan 8.250 nan 0.000 0.440 160 L N 0.650 121.885 121.223 0.020 0.000 2.017 160 L HA -0.147 4.193 4.340 0.000 0.000 0.208 160 L C 2.064 179.079 176.870 0.242 0.000 1.073 160 L CA 1.695 56.564 54.840 0.047 0.000 0.745 160 L CB -0.635 41.395 42.059 -0.049 0.000 0.894 160 L HN 0.221 nan 8.230 nan 0.000 0.432 161 Y N -2.684 117.699 120.300 0.137 0.000 2.133 161 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 161 Y C 2.530 178.455 175.900 0.041 0.000 1.134 161 Y CA 0.326 58.470 58.100 0.073 0.000 1.133 161 Y CB -0.198 38.300 38.460 0.064 0.000 0.987 161 Y HN 0.097 nan 8.280 nan 0.000 0.502 162 M N -0.648 119.146 119.600 0.324 0.000 2.149 162 M HA -0.249 4.231 4.480 0.000 0.000 0.261 162 M C 2.078 178.465 176.300 0.145 0.000 1.064 162 M CA 1.479 56.925 55.300 0.242 0.000 1.102 162 M CB -1.361 31.599 32.600 0.600 0.000 1.369 162 M HN 0.364 nan 8.290 nan 0.000 0.408 163 Y N 1.650 121.890 120.300 -0.100 0.000 2.070 163 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 163 Y C 2.414 178.209 175.900 -0.174 0.000 1.148 163 Y CA 2.115 59.921 58.100 -0.490 0.000 1.125 163 Y CB -0.537 37.561 38.460 -0.604 0.000 0.975 163 Y HN 0.340 nan 8.280 nan 0.000 0.492 164 Q N -0.490 119.260 119.800 -0.085 0.000 2.135 164 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 164 Q C 2.199 178.069 176.000 -0.217 0.000 0.981 164 Q CA 1.647 57.361 55.803 -0.149 0.000 0.856 164 Q CB -0.475 28.259 28.738 -0.006 0.000 0.902 164 Q HN 0.525 nan 8.270 nan 0.000 0.425 165 L N 0.144 121.230 121.223 -0.230 0.000 2.012 165 L HA -0.173 4.167 4.340 0.000 0.000 0.210 165 L C 1.909 178.540 176.870 -0.397 0.000 1.073 165 L CA 1.773 56.406 54.840 -0.345 0.000 0.748 165 L CB -0.643 41.150 42.059 -0.444 0.000 0.891 165 L HN 0.101 nan 8.230 nan 0.000 0.431 166 F N -0.265 119.563 119.950 -0.203 0.000 2.134 166 F HA -0.181 4.346 4.527 0.000 0.000 0.299 166 F C 2.633 178.298 175.800 -0.226 0.000 1.097 166 F CA 1.370 59.252 58.000 -0.197 0.000 1.264 166 F CB -0.332 38.562 39.000 -0.177 0.000 1.001 166 F HN 0.022 nan 8.300 nan 0.000 0.479 167 R N 0.212 120.620 120.500 -0.153 0.000 2.083 167 R HA -0.168 4.172 4.340 0.000 0.000 0.237 167 R C 2.498 178.693 176.300 -0.176 0.000 1.137 167 R CA 1.777 57.801 56.100 -0.126 0.000 0.951 167 R CB -0.816 29.340 30.300 -0.239 0.000 0.851 167 R HN 0.365 nan 8.270 nan 0.000 0.434 168 S N 0.765 116.280 115.700 -0.308 0.000 2.382 168 S HA -0.123 4.347 4.470 0.000 0.000 0.228 168 S C 1.976 176.470 174.600 -0.178 0.000 1.027 168 S CA 0.838 58.813 58.200 -0.376 0.000 0.991 168 S CB -0.256 62.773 63.200 -0.285 0.000 0.823 168 S HN 0.072 nan 8.310 nan 0.000 0.469 169 L N 2.210 123.307 121.223 -0.210 0.000 2.027 169 L HA 0.192 4.532 4.340 0.000 0.000 0.206 169 L C 3.044 179.701 176.870 -0.355 0.000 1.074 169 L CA 1.580 56.202 54.840 -0.362 0.000 0.745 169 L CB -1.611 40.261 42.059 -0.313 0.000 0.898 169 L HN 0.421 nan 8.230 nan 0.000 0.433 170 A N -1.563 121.206 122.820 -0.085 0.000 1.892 170 A HA -0.332 3.988 4.320 0.000 0.000 0.218 170 A C 2.336 180.009 177.584 0.147 0.000 1.188 170 A CA 2.127 54.205 52.037 0.067 0.000 0.631 170 A CB -1.149 17.943 19.000 0.152 0.000 0.822 170 A HN 0.514 nan 8.150 nan 0.000 0.447 171 Y N 1.267 121.587 120.300 0.032 0.000 2.114 171 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 171 Y C 2.192 178.270 175.900 0.297 0.000 1.143 171 Y CA 1.988 60.178 58.100 0.150 0.000 1.135 171 Y CB -0.385 38.113 38.460 0.064 0.000 0.980 171 Y HN 0.438 nan 8.280 nan 0.000 0.499 172 I N -2.458 118.223 120.570 0.185 0.000 2.394 172 I HA -0.258 3.912 4.170 0.000 0.000 0.251 172 I C 2.007 178.326 176.117 0.336 0.000 1.136 172 I CA 1.911 63.346 61.300 0.225 0.000 1.425 172 I CB -0.937 37.236 38.000 0.288 0.000 1.079 172 I HN 0.245 nan 8.210 nan 0.000 0.425 173 H N 1.621 120.785 119.070 0.156 0.000 2.389 173 H HA -0.108 4.448 4.556 0.000 0.000 0.299 173 H C 2.664 178.039 175.328 0.078 0.000 1.081 173 H CA 1.237 57.359 56.048 0.123 0.000 1.345 173 H CB 0.079 29.909 29.762 0.112 0.000 1.393 173 H HN 0.570 nan 8.280 nan 0.000 0.520 174 S N 0.688 116.476 115.700 0.146 0.000 2.440 174 S HA -0.181 4.289 4.470 0.000 0.000 0.240 174 S C 1.471 175.953 174.600 -0.197 0.000 1.014 174 S CA 1.133 59.292 58.200 -0.067 0.000 0.980 174 S CB -0.585 62.493 63.200 -0.205 0.000 0.775 174 S HN 0.282 nan 8.310 nan 0.000 0.499 175 F N 1.693 121.610 119.950 -0.054 0.000 2.776 175 F HA 0.420 4.947 4.527 0.000 0.000 0.300 175 F C 2.047 177.842 175.800 -0.010 0.000 1.116 175 F CA 0.106 58.073 58.000 -0.055 0.000 1.375 175 F CB -0.072 38.870 39.000 -0.096 0.000 1.109 175 F HN 0.401 nan 8.300 nan 0.000 0.585 176 G N 0.978 109.880 108.800 0.169 0.000 2.157 176 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 176 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 176 G C 0.257 175.224 174.900 0.112 0.000 0.979 176 G CA -0.206 44.954 45.100 0.100 0.000 0.650 176 G HN 0.272 nan 8.290 nan 0.000 0.529 177 I N 0.788 121.469 120.570 0.185 0.000 2.441 177 I HA 0.415 4.585 4.170 0.000 0.000 0.287 177 I C 0.770 177.025 176.117 0.230 0.000 1.049 177 I CA -0.611 60.797 61.300 0.180 0.000 1.381 177 I CB 1.314 39.427 38.000 0.188 0.000 1.409 177 I HN 0.205 nan 8.210 nan 0.000 0.523 178 C N 6.584 125.983 119.300 0.166 0.000 2.351 178 C HA 0.285 4.745 4.460 0.000 0.000 0.326 178 C C 1.654 176.742 174.990 0.163 0.000 1.272 178 C CA -0.436 58.691 59.018 0.181 0.000 1.650 178 C CB 0.569 28.381 27.740 0.120 0.000 2.257 178 C HN 0.874 nan 8.230 nan 0.000 0.505 179 H N 3.295 122.406 119.070 0.068 0.000 2.395 179 H HA 0.017 4.573 4.556 0.000 0.000 0.299 179 H C 1.365 176.644 175.328 -0.083 0.000 1.070 179 H CA 1.946 57.922 56.048 -0.119 0.000 1.356 179 H CB 0.159 29.759 29.762 -0.271 0.000 1.401 179 H HN 0.891 nan 8.280 nan 0.000 0.524 180 R N -0.192 120.388 120.500 0.134 0.000 4.000 180 R HA -0.202 4.138 4.340 0.000 0.000 0.362 180 R C -0.526 175.821 176.300 0.078 0.000 1.183 180 R CA 1.146 57.294 56.100 0.080 0.000 1.011 180 R CB -1.587 28.736 30.300 0.039 0.000 1.501 180 R HN 0.311 nan 8.270 nan 0.000 0.553 181 D N -0.210 120.336 120.400 0.245 0.000 3.216 181 D HA 0.167 4.807 4.640 0.000 0.000 0.348 181 D C -0.594 175.754 176.300 0.081 0.000 1.407 181 D CA -0.315 53.773 54.000 0.146 0.000 0.744 181 D CB 0.368 41.179 40.800 0.019 0.000 1.264 181 D HN 0.037 nan 8.370 nan 0.000 0.543 182 I N 2.439 122.985 120.570 -0.041 0.000 2.471 182 I HA 0.234 4.404 4.170 0.000 0.000 0.286 182 I C 0.583 176.475 176.117 -0.374 0.000 1.079 182 I CA 0.363 61.488 61.300 -0.291 0.000 1.398 182 I CB 0.166 38.042 38.000 -0.207 0.000 1.403 182 I HN 0.255 nan 8.210 nan 0.000 0.530 183 K N 5.869 125.970 120.400 -0.498 0.000 2.660 183 K HA 0.404 4.724 4.320 0.000 0.000 0.285 183 K C -2.959 173.379 176.600 -0.436 0.000 0.997 183 K CA -1.213 54.597 56.287 -0.795 0.000 0.861 183 K CB 1.186 33.054 32.500 -1.053 0.000 1.469 183 K HN -0.077 nan 8.250 nan 0.000 0.395 184 P HA -0.246 nan 4.420 nan 0.000 0.218 184 P C 0.673 177.937 177.300 -0.061 0.000 1.152 184 P CA 1.611 64.670 63.100 -0.067 0.000 0.857 184 P CB 0.140 31.935 31.700 0.159 0.000 0.787 185 Q N -1.454 118.253 119.800 -0.154 0.000 2.230 185 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 185 Q C 1.184 177.093 176.000 -0.151 0.000 0.963 185 Q CA 0.948 56.655 55.803 -0.160 0.000 0.866 185 Q CB -0.702 27.857 28.738 -0.300 0.000 0.931 185 Q HN 0.296 nan 8.270 nan 0.000 0.452 186 N N -0.056 118.527 118.700 -0.195 0.000 2.313 186 N HA 0.113 4.853 4.740 0.000 0.000 0.207 186 N C -0.811 174.582 175.510 -0.196 0.000 1.141 186 N CA 0.240 53.180 53.050 -0.184 0.000 0.830 186 N CB 0.511 38.872 38.487 -0.210 0.000 1.008 186 N HN 0.223 nan 8.380 nan 0.000 0.481 187 L N 1.499 122.613 121.223 -0.182 0.000 2.324 187 L HA 0.434 4.774 4.340 0.000 0.000 0.274 187 L C -0.155 176.606 176.870 -0.183 0.000 1.012 187 L CA -0.472 54.252 54.840 -0.195 0.000 0.859 187 L CB 1.350 43.278 42.059 -0.218 0.000 1.224 187 L HN -0.212 nan 8.230 nan 0.000 0.429 188 L N 4.329 125.455 121.223 -0.162 0.000 2.395 188 L HA 0.513 4.853 4.340 0.000 0.000 0.269 188 L C -0.341 176.413 176.870 -0.193 0.000 1.133 188 L CA -0.341 54.403 54.840 -0.161 0.000 0.812 188 L CB 1.027 43.009 42.059 -0.129 0.000 1.125 188 L HN 0.463 nan 8.230 nan 0.000 0.452 189 L N 1.815 122.919 121.223 -0.199 0.000 2.388 189 L HA 0.437 4.778 4.340 0.000 0.000 0.264 189 L C -0.678 176.109 176.870 -0.138 0.000 0.998 189 L CA -0.607 54.113 54.840 -0.200 0.000 0.817 189 L CB 2.371 44.264 42.059 -0.276 0.000 1.338 189 L HN 0.484 nan 8.230 nan 0.000 0.414 190 D N 3.644 123.990 120.400 -0.090 0.000 2.412 190 D HA 0.223 4.863 4.640 0.000 0.000 0.224 190 D C -1.719 174.561 176.300 -0.034 0.000 1.093 190 D CA -1.930 52.035 54.000 -0.059 0.000 0.850 190 D CB 1.986 42.766 40.800 -0.032 0.000 1.046 190 D HN 0.227 nan 8.370 nan 0.000 0.507 191 P HA -0.096 nan 4.420 nan 0.000 0.223 191 P C 0.265 177.567 177.300 0.003 0.000 1.144 191 P CA 0.891 63.970 63.100 -0.035 0.000 0.783 191 P CB 0.763 32.429 31.700 -0.055 0.000 0.771 192 D N -0.872 119.534 120.400 0.010 0.000 2.394 192 D HA -0.040 4.600 4.640 0.000 0.000 0.226 192 D C 2.022 178.350 176.300 0.047 0.000 0.990 192 D CA 1.624 55.642 54.000 0.029 0.000 0.902 192 D CB -0.497 40.312 40.800 0.016 0.000 1.038 192 D HN 0.292 nan 8.370 nan 0.000 0.499 193 T N -1.575 113.002 114.554 0.039 0.000 3.035 193 T HA 0.359 4.709 4.350 0.000 0.000 0.259 193 T C 1.348 176.096 174.700 0.081 0.000 1.078 193 T CA 0.988 63.116 62.100 0.046 0.000 1.132 193 T CB 0.314 69.194 68.868 0.021 0.000 0.900 193 T HN 0.168 nan 8.240 nan 0.000 0.480 194 A N -0.120 122.763 122.820 0.105 0.000 3.061 194 A HA -0.036 4.285 4.320 0.000 0.000 0.244 194 A C 0.251 177.933 177.584 0.164 0.000 1.357 194 A CA 0.471 52.627 52.037 0.199 0.000 0.889 194 A CB -2.586 16.586 19.000 0.287 0.000 1.092 194 A HN 0.646 nan 8.150 nan 0.000 0.694 195 V N 0.417 120.369 119.914 0.065 0.000 2.509 195 V HA 0.613 4.733 4.120 0.000 0.000 0.284 195 V C 0.575 176.654 176.094 -0.025 0.000 1.047 195 V CA 0.177 62.492 62.300 0.025 0.000 0.952 195 V CB 1.644 33.463 31.823 -0.006 0.000 0.988 195 V HN 0.681 nan 8.190 nan 0.000 0.469 196 L N 5.500 126.704 121.223 -0.031 0.000 2.325 196 L HA 0.661 5.001 4.340 0.000 0.000 0.278 196 L C -0.458 176.361 176.870 -0.085 0.000 1.023 196 L CA -0.407 54.374 54.840 -0.099 0.000 0.811 196 L CB 1.393 43.388 42.059 -0.108 0.000 1.249 196 L HN 0.603 nan 8.230 nan 0.000 0.431 197 K N 4.749 125.088 120.400 -0.102 0.000 2.482 197 K HA 0.393 4.713 4.320 0.000 0.000 0.251 197 K C -1.506 175.047 176.600 -0.077 0.000 0.936 197 K CA -0.872 55.374 56.287 -0.068 0.000 0.791 197 K CB 2.514 34.987 32.500 -0.045 0.000 1.213 197 K HN 0.362 nan 8.250 nan 0.000 0.428 198 L N 3.449 124.642 121.223 -0.050 0.000 2.371 198 L HA 0.385 4.725 4.340 0.000 0.000 0.272 198 L C -0.281 176.655 176.870 0.110 0.000 1.124 198 L CA 0.181 54.978 54.840 -0.071 0.000 0.816 198 L CB 0.501 42.500 42.059 -0.101 0.000 1.129 198 L HN 0.951 nan 8.230 nan 0.000 0.448 199 C N 1.846 121.175 119.300 0.049 0.000 3.336 199 C HA 0.675 5.135 4.460 0.000 0.000 0.352 199 C C -0.189 174.905 174.990 0.173 0.000 1.567 199 C CA -0.571 58.566 59.018 0.198 0.000 1.328 199 C CB 1.115 28.898 27.740 0.071 0.000 1.922 199 C HN 0.968 nan 8.230 nan 0.000 0.439 200 D N -0.288 120.217 120.400 0.175 0.000 3.278 200 D HA -0.174 4.466 4.640 0.000 0.000 0.233 200 D C -0.509 175.764 176.300 -0.046 0.000 1.149 200 D CA 0.452 54.474 54.000 0.037 0.000 0.957 200 D CB -1.158 39.590 40.800 -0.087 0.000 0.913 200 D HN 0.569 nan 8.370 nan 0.000 0.409 201 F N 0.505 120.361 119.950 -0.157 0.000 2.663 201 F HA 0.353 4.880 4.527 0.000 0.000 0.299 201 F C 2.303 177.949 175.800 -0.255 0.000 1.143 201 F CA 0.277 58.111 58.000 -0.278 0.000 1.387 201 F CB 0.193 39.097 39.000 -0.160 0.000 1.019 201 F HN 0.369 nan 8.300 nan 0.000 0.523 202 G N -0.584 108.145 108.800 -0.118 0.000 2.462 202 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 202 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 202 G C 1.682 176.516 174.900 -0.109 0.000 1.121 202 G CA 1.157 46.194 45.100 -0.106 0.000 0.758 202 G HN 0.372 nan 8.290 nan 0.000 0.559 203 S N 0.039 115.622 115.700 -0.195 0.000 2.511 203 S HA 0.538 5.008 4.470 0.000 0.000 0.214 203 S C 1.328 175.842 174.600 -0.144 0.000 0.997 203 S CA 0.051 58.163 58.200 -0.147 0.000 0.908 203 S CB 0.403 63.515 63.200 -0.146 0.000 0.803 203 S HN 0.645 nan 8.310 nan 0.000 0.504 204 A N 2.264 124.953 122.820 -0.217 0.000 2.507 204 A HA 0.451 4.771 4.320 0.000 0.000 0.235 204 A C 0.292 177.876 177.584 -0.000 0.000 1.070 204 A CA 0.349 52.321 52.037 -0.108 0.000 0.768 204 A CB 0.171 19.176 19.000 0.009 0.000 1.011 204 A HN 0.346 nan 8.150 nan 0.000 0.502 205 K N 0.676 121.100 120.400 0.040 0.000 2.572 205 K HA 0.306 4.626 4.320 0.000 0.000 0.263 205 K C -1.158 175.473 176.600 0.052 0.000 0.932 205 K CA -0.488 55.822 56.287 0.039 0.000 0.838 205 K CB 1.378 33.897 32.500 0.032 0.000 1.366 205 K HN 0.748 nan 8.250 nan 0.000 0.425 206 Q N 4.321 124.145 119.800 0.039 0.000 2.307 206 Q HA 0.259 4.599 4.340 0.000 0.000 0.261 206 Q C -1.005 175.008 176.000 0.022 0.000 1.051 206 Q CA -0.218 55.611 55.803 0.043 0.000 0.911 206 Q CB 0.528 29.288 28.738 0.038 0.000 1.227 206 Q HN 0.476 nan 8.270 nan 0.000 0.418 207 L N 4.215 125.447 121.223 0.015 0.000 2.349 207 L HA 0.401 4.741 4.340 0.000 0.000 0.275 207 L C -0.664 176.192 176.870 -0.024 0.000 1.115 207 L CA -0.809 54.017 54.840 -0.023 0.000 0.820 207 L CB 1.148 43.182 42.059 -0.042 0.000 1.135 207 L HN 0.422 nan 8.230 nan 0.000 0.445 208 V N 4.103 123.992 119.914 -0.041 0.000 2.409 208 V HA 0.315 4.435 4.120 0.000 0.000 0.290 208 V C 0.255 176.320 176.094 -0.047 0.000 1.017 208 V CA -0.782 61.500 62.300 -0.031 0.000 0.841 208 V CB 1.488 33.300 31.823 -0.019 0.000 1.003 208 V HN 0.704 nan 8.190 nan 0.000 0.426 209 R N 2.569 123.045 120.500 -0.042 0.000 2.619 209 R HA 0.278 4.618 4.340 0.000 0.000 0.268 209 R C 1.472 177.749 176.300 -0.040 0.000 0.990 209 R CA 1.458 57.531 56.100 -0.045 0.000 1.092 209 R CB 0.152 30.435 30.300 -0.029 0.000 0.935 209 R HN 1.167 nan 8.270 nan 0.000 0.415 210 G N 1.952 110.724 108.800 -0.046 0.000 2.241 210 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 210 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 210 G C -0.146 174.731 174.900 -0.040 0.000 0.998 210 G CA 0.029 45.108 45.100 -0.035 0.000 0.621 210 G HN 0.592 nan 8.290 nan 0.000 0.519 211 E N 2.383 122.551 120.200 -0.053 0.000 2.133 211 E HA 0.442 4.792 4.350 0.000 0.000 0.274 211 E C -2.199 174.349 176.600 -0.086 0.000 0.930 211 E CA -1.879 54.489 56.400 -0.053 0.000 0.770 211 E CB 1.944 31.620 29.700 -0.041 0.000 1.104 211 E HN 0.266 nan 8.360 nan 0.000 0.403 212 P HA -0.001 nan 4.420 nan 0.000 0.268 212 P C -0.951 176.281 177.300 -0.114 0.000 1.205 212 P CA -0.076 62.967 63.100 -0.095 0.000 0.771 212 P CB 0.796 32.469 31.700 -0.046 0.000 0.858 213 N N 0.718 119.311 118.700 -0.180 0.000 2.272 213 N HA 0.188 4.928 4.740 0.000 0.000 0.305 213 N C -0.671 174.873 175.510 0.057 0.000 1.103 213 N CA -0.808 52.162 53.050 -0.133 0.000 0.791 213 N CB 2.221 40.463 38.487 -0.408 0.000 1.356 213 N HN 0.194 nan 8.380 nan 0.000 0.486 214 V N 1.771 121.755 119.914 0.117 0.000 2.720 214 V HA -0.013 4.107 4.120 0.000 0.000 0.307 214 V C 0.939 177.175 176.094 0.237 0.000 1.071 214 V CA 0.401 62.781 62.300 0.132 0.000 1.199 214 V CB 0.217 32.089 31.823 0.081 0.000 0.900 214 V HN 0.898 nan 8.190 nan 0.000 0.494 218 C N 3.396 122.690 119.300 -0.010 0.000 0.168 218 C HA -0.025 4.435 4.460 0.000 0.000 0.017 218 C C 0.017 175.041 174.990 0.058 0.000 0.171 218 C CA 0.153 59.187 59.018 0.026 0.000 0.499 218 C CB -1.767 25.991 27.740 0.029 0.000 3.212 218 C HN 1.144 nan 8.230 nan 0.000 1.118 219 S N 5.818 121.575 115.700 0.095 0.000 2.544 219 S HA 0.091 4.561 4.470 0.000 0.000 0.290 219 S C 1.307 176.024 174.600 0.195 0.000 1.276 219 S CA 0.504 58.777 58.200 0.122 0.000 1.075 219 S CB 0.987 64.272 63.200 0.142 0.000 0.849 219 S HN 0.898 nan 8.310 nan 0.000 0.494 220 R N 2.911 123.465 120.500 0.090 0.000 2.227 220 R HA -0.262 4.078 4.340 0.000 0.000 0.246 220 R C 1.373 177.823 176.300 0.250 0.000 1.119 220 R CA 2.420 58.593 56.100 0.122 0.000 0.930 220 R CB -0.634 29.715 30.300 0.080 0.000 0.912 220 R HN 0.870 nan 8.270 nan 0.000 0.435 221 Y N -1.737 118.578 120.300 0.026 0.000 2.298 221 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 221 Y C 1.468 177.171 175.900 -0.327 0.000 1.164 221 Y CA 0.668 58.658 58.100 -0.182 0.000 1.229 221 Y CB -0.054 38.167 38.460 -0.399 0.000 0.977 221 Y HN 0.322 nan 8.280 nan 0.000 0.538 222 Y N -0.873 119.643 120.300 0.360 0.000 2.467 222 Y HA 0.189 4.739 4.550 0.000 0.000 0.250 222 Y C 0.921 177.056 175.900 0.391 0.000 1.155 222 Y CA -0.675 57.642 58.100 0.362 0.000 1.249 222 Y CB 0.074 38.665 38.460 0.219 0.000 1.146 222 Y HN -0.191 nan 8.280 nan 0.000 0.524 223 R N 2.053 122.747 120.500 0.323 0.000 2.401 223 R HA 0.430 4.770 4.340 0.000 0.000 0.299 223 R C 0.251 176.457 176.300 -0.157 0.000 1.064 223 R CA -0.081 56.079 56.100 0.100 0.000 1.000 223 R CB 0.317 30.629 30.300 0.019 0.000 0.973 223 R HN 0.231 nan 8.270 nan 0.000 0.438 224 A N 6.408 128.989 122.820 -0.398 0.000 2.466 224 A HA 0.189 4.510 4.320 0.000 0.000 0.238 224 A C -1.677 175.445 177.584 -0.770 0.000 1.074 224 A CA -1.270 50.138 52.037 -1.049 0.000 0.774 224 A CB 0.119 18.792 19.000 -0.546 0.000 1.015 224 A HN 0.698 nan 8.150 nan 0.000 0.498 225 P HA -0.224 nan 4.420 nan 0.000 0.216 225 P C 1.371 178.573 177.300 -0.163 0.000 1.153 225 P CA 1.738 64.597 63.100 -0.402 0.000 0.858 225 P CB 0.036 31.569 31.700 -0.279 0.000 0.789 226 E N 0.284 120.345 120.200 -0.233 0.000 2.160 226 E HA -0.172 4.178 4.350 0.000 0.000 0.195 226 E C 1.972 178.522 176.600 -0.083 0.000 0.991 226 E CA 1.241 57.559 56.400 -0.136 0.000 0.810 226 E CB -1.382 28.254 29.700 -0.107 0.000 0.742 226 E HN 0.287 nan 8.360 nan 0.000 0.466 227 L N 0.453 121.566 121.223 -0.183 0.000 2.056 227 L HA -0.085 4.255 4.340 0.000 0.000 0.207 227 L C 2.809 179.606 176.870 -0.122 0.000 1.078 227 L CA 0.925 55.651 54.840 -0.191 0.000 0.749 227 L CB -0.398 41.490 42.059 -0.286 0.000 0.901 227 L HN 0.057 nan 8.230 nan 0.000 0.433 228 I N -0.951 119.540 120.570 -0.132 0.000 2.226 228 I HA -0.279 3.891 4.170 0.000 0.000 0.245 228 I C 1.762 177.744 176.117 -0.225 0.000 1.100 228 I CA 1.366 62.564 61.300 -0.170 0.000 1.374 228 I CB -0.210 37.665 38.000 -0.208 0.000 1.057 228 I HN 0.089 nan 8.210 nan 0.000 0.413 229 F N 1.200 120.973 119.950 -0.296 0.000 2.802 229 F HA 0.130 4.658 4.527 0.000 0.000 0.302 229 F C 1.790 177.451 175.800 -0.231 0.000 1.211 229 F CA 0.776 58.546 58.000 -0.383 0.000 1.431 229 F CB -0.505 38.204 39.000 -0.485 0.000 1.114 229 F HN 0.221 nan 8.300 nan 0.000 0.567 230 G N -0.055 108.738 108.800 -0.013 0.000 2.159 230 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 230 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 230 G C 0.526 175.471 174.900 0.075 0.000 0.977 230 G CA -0.113 45.002 45.100 0.026 0.000 0.652 230 G HN 0.669 nan 8.290 nan 0.000 0.531 231 A N -0.019 122.854 122.820 0.088 0.000 2.531 231 A HA 0.593 4.913 4.320 0.000 0.000 0.236 231 A C 1.482 179.210 177.584 0.239 0.000 1.062 231 A CA 1.802 53.921 52.037 0.138 0.000 0.760 231 A CB 0.242 19.326 19.000 0.139 0.000 0.995 231 A HN 1.569 nan 8.150 nan 0.000 0.501 232 T N -2.019 112.631 114.554 0.160 0.000 3.016 232 T HA 0.118 4.468 4.350 0.000 0.000 0.271 232 T C 0.278 174.895 174.700 -0.139 0.000 0.968 232 T CA 0.506 62.653 62.100 0.078 0.000 0.891 232 T CB 0.080 68.968 68.868 0.034 0.000 1.149 232 T HN 0.700 nan 8.240 nan 0.000 0.524 233 D N 1.426 121.787 120.400 -0.064 0.000 2.491 233 D HA 0.087 4.728 4.640 0.000 0.000 0.228 233 D C 0.297 176.541 176.300 -0.093 0.000 1.183 233 D CA -0.715 53.215 54.000 -0.117 0.000 0.827 233 D CB -0.776 40.000 40.800 -0.040 0.000 0.989 233 D HN 0.594 nan 8.370 nan 0.000 0.494 234 Y N 0.586 120.879 120.300 -0.011 0.000 2.296 234 Y HA 0.467 5.017 4.550 0.000 0.000 0.343 234 Y C 0.924 176.816 175.900 -0.013 0.000 1.292 234 Y CA -0.897 57.196 58.100 -0.013 0.000 1.490 234 Y CB 0.090 38.541 38.460 -0.015 0.000 1.359 234 Y HN -0.063 nan 8.280 nan 0.000 0.599 235 T N -2.703 111.976 114.554 0.208 0.000 2.905 235 T HA 0.327 4.677 4.350 0.000 0.000 0.283 235 T C 0.722 175.499 174.700 0.128 0.000 1.031 235 T CA -0.403 61.755 62.100 0.096 0.000 1.002 235 T CB 0.984 69.876 68.868 0.040 0.000 1.200 235 T HN 0.836 nan 8.240 nan 0.000 0.560 236 S N 0.052 115.736 115.700 -0.027 0.000 2.584 236 S HA -0.071 4.399 4.470 0.000 0.000 0.240 236 S C 1.810 176.365 174.600 -0.075 0.000 0.975 236 S CA 0.559 58.659 58.200 -0.168 0.000 0.949 236 S CB -1.116 61.685 63.200 -0.664 0.000 0.761 236 S HN 0.961 nan 8.310 nan 0.000 0.536 237 S N 1.954 117.684 115.700 0.050 0.000 2.607 237 S HA 0.065 4.535 4.470 0.000 0.000 0.224 237 S C 1.605 176.329 174.600 0.207 0.000 0.969 237 S CA 0.285 58.574 58.200 0.149 0.000 0.927 237 S CB -1.044 62.239 63.200 0.139 0.000 0.772 237 S HN 0.847 nan 8.310 nan 0.000 0.533 238 I N -1.742 118.930 120.570 0.170 0.000 2.928 238 I HA 0.087 4.257 4.170 0.000 0.000 0.266 238 I C 1.284 177.546 176.117 0.242 0.000 1.234 238 I CA 0.894 62.290 61.300 0.160 0.000 1.483 238 I CB -0.300 37.697 38.000 -0.004 0.000 1.097 238 I HN -0.038 nan 8.210 nan 0.000 0.455 239 D N 1.446 121.998 120.400 0.253 0.000 2.194 239 D HA -0.043 4.597 4.640 0.000 0.000 0.204 239 D C 2.469 178.928 176.300 0.264 0.000 0.964 239 D CA 1.035 55.193 54.000 0.264 0.000 0.846 239 D CB 0.104 41.126 40.800 0.371 0.000 0.962 239 D HN 0.288 nan 8.370 nan 0.000 0.490 240 V N 0.876 120.984 119.914 0.323 0.000 2.379 240 V HA -0.155 3.966 4.120 0.000 0.000 0.245 240 V C 2.170 178.435 176.094 0.284 0.000 1.044 240 V CA 1.029 63.521 62.300 0.320 0.000 1.036 240 V CB -0.456 31.557 31.823 0.317 0.000 0.664 240 V HN 0.398 nan 8.190 nan 0.000 0.453 241 W N 1.306 122.704 121.300 0.164 0.000 2.335 241 W HA -0.217 4.443 4.660 0.000 0.000 0.311 241 W C 2.381 179.011 176.519 0.185 0.000 1.213 241 W CA 2.102 59.544 57.345 0.162 0.000 1.274 241 W CB -0.554 28.989 29.460 0.139 0.000 1.148 241 W HN 0.326 nan 8.180 nan 0.000 0.498 242 S N 1.097 117.038 115.700 0.401 0.000 2.368 242 S HA -0.154 4.317 4.470 0.000 0.000 0.225 242 S C 2.175 176.870 174.600 0.158 0.000 1.030 242 S CA 1.817 60.220 58.200 0.338 0.000 0.999 242 S CB -0.828 62.549 63.200 0.296 0.000 0.844 242 S HN 0.375 nan 8.310 nan 0.000 0.459 243 A N 1.495 124.358 122.820 0.071 0.000 1.902 243 A HA 0.068 4.388 4.320 0.000 0.000 0.217 243 A C 2.343 179.924 177.584 -0.006 0.000 1.181 243 A CA 1.690 53.701 52.037 -0.043 0.000 0.623 243 A CB -1.394 17.517 19.000 -0.149 0.000 0.818 243 A HN 0.523 nan 8.150 nan 0.000 0.443 244 G N -1.153 107.640 108.800 -0.011 0.000 2.432 244 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 244 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 244 G C 1.513 176.326 174.900 -0.145 0.000 1.135 244 G CA 1.283 46.319 45.100 -0.106 0.000 0.767 244 G HN 0.521 nan 8.290 nan 0.000 0.550 245 C N -0.314 118.911 119.300 -0.125 0.000 2.457 245 C HA 0.057 4.517 4.460 0.000 0.000 0.278 245 C C 3.041 178.075 174.990 0.072 0.000 1.309 245 C CA 0.567 59.541 59.018 -0.073 0.000 1.735 245 C CB -0.716 27.053 27.740 0.048 0.000 1.992 245 C HN 0.300 nan 8.230 nan 0.000 0.493 246 V N 0.782 120.787 119.914 0.153 0.000 2.358 246 V HA -0.204 3.916 4.120 0.000 0.000 0.246 246 V C 2.358 178.498 176.094 0.077 0.000 1.047 246 V CA 1.654 64.045 62.300 0.151 0.000 1.035 246 V CB -0.769 31.083 31.823 0.048 0.000 0.658 246 V HN 0.559 nan 8.190 nan 0.000 0.452 247 L N 0.345 121.584 121.223 0.028 0.000 1.955 247 L HA -0.224 4.116 4.340 0.000 0.000 0.213 247 L C 2.663 179.533 176.870 0.000 0.000 1.072 247 L CA 2.359 57.203 54.840 0.006 0.000 0.755 247 L CB -0.768 41.265 42.059 -0.044 0.000 0.888 247 L HN 0.364 nan 8.230 nan 0.000 0.432 248 A N -0.440 122.382 122.820 0.004 0.000 1.958 248 A HA -0.337 3.983 4.320 0.000 0.000 0.221 248 A C 2.142 179.800 177.584 0.124 0.000 1.178 248 A CA 2.236 54.365 52.037 0.153 0.000 0.642 248 A CB -0.748 18.280 19.000 0.046 0.000 0.816 248 A HN 0.677 nan 8.150 nan 0.000 0.453 249 E N -0.326 119.904 120.200 0.050 0.000 2.110 249 E HA -0.143 4.207 4.350 0.000 0.000 0.193 249 E C 1.895 178.543 176.600 0.081 0.000 0.988 249 E CA 1.036 57.472 56.400 0.061 0.000 0.804 249 E CB -0.195 29.577 29.700 0.119 0.000 0.745 249 E HN 0.672 nan 8.360 nan 0.000 0.458 250 L N 0.415 121.686 121.223 0.080 0.000 2.093 250 L HA -0.160 4.180 4.340 0.000 0.000 0.208 250 L C 2.418 179.320 176.870 0.053 0.000 1.085 250 L CA 0.665 55.544 54.840 0.066 0.000 0.755 250 L CB -0.284 41.821 42.059 0.077 0.000 0.904 250 L HN 0.243 nan 8.230 nan 0.000 0.435 251 L N -0.774 120.487 121.223 0.063 0.000 2.072 251 L HA -0.160 4.180 4.340 0.000 0.000 0.205 251 L C 2.377 179.342 176.870 0.159 0.000 1.079 251 L CA 0.987 55.870 54.840 0.071 0.000 0.752 251 L CB -0.344 41.697 42.059 -0.030 0.000 0.906 251 L HN 0.238 nan 8.230 nan 0.000 0.436 252 L N -0.830 120.504 121.223 0.186 0.000 2.162 252 L HA 0.091 4.431 4.340 0.000 0.000 0.205 252 L C 1.681 178.585 176.870 0.058 0.000 1.086 252 L CA 0.996 55.903 54.840 0.112 0.000 0.778 252 L CB -0.437 41.631 42.059 0.017 0.000 0.928 252 L HN 0.511 nan 8.230 nan 0.000 0.446 253 G N -0.223 108.610 108.800 0.055 0.000 2.184 253 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 253 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 253 G C 0.083 175.008 174.900 0.041 0.000 0.995 253 G CA 0.175 45.303 45.100 0.048 0.000 0.651 253 G HN 0.474 nan 8.290 nan 0.000 0.511 254 Q N -0.751 119.067 119.800 0.030 0.000 2.578 254 Q HA 0.604 4.944 4.340 0.000 0.000 0.284 254 Q C -3.283 172.717 176.000 -0.001 0.000 0.960 254 Q CA -1.985 53.839 55.803 0.034 0.000 0.809 254 Q CB 2.021 30.765 28.738 0.009 0.000 1.462 254 Q HN 0.126 nan 8.270 nan 0.000 0.392 255 P HA -0.045 nan 4.420 nan 0.000 0.265 255 P C 0.215 177.370 177.300 -0.241 0.000 1.187 255 P CA 0.229 63.279 63.100 -0.084 0.000 0.766 255 P CB 0.877 32.549 31.700 -0.047 0.000 0.820 256 I N 1.819 122.168 120.570 -0.367 0.000 2.500 256 I HA -0.021 4.149 4.170 0.000 0.000 0.252 256 I C 0.391 176.155 176.117 -0.588 0.000 1.142 256 I CA 0.844 61.797 61.300 -0.579 0.000 1.451 256 I CB 0.079 37.558 38.000 -0.868 0.000 1.093 256 I HN 0.118 nan 8.210 nan 0.000 0.430 257 F N 2.979 122.775 119.950 -0.256 0.000 2.453 257 F HA 0.397 4.924 4.527 0.000 0.000 0.358 257 F C -2.147 173.342 175.800 -0.517 0.000 1.129 257 F CA -1.993 55.853 58.000 -0.257 0.000 1.200 257 F CB 0.675 39.621 39.000 -0.089 0.000 1.431 257 F HN -0.022 nan 8.300 nan 0.000 0.503 258 P HA 0.112 nan 4.420 nan 0.000 0.212 258 P C 0.543 177.585 177.300 -0.429 0.000 1.816 258 P CA 0.179 62.604 63.100 -1.126 0.000 0.944 258 P CB 0.246 31.535 31.700 -0.684 0.000 1.896 259 G N 1.311 110.022 108.800 -0.148 0.000 2.491 259 G HA2 -0.013 3.947 3.960 0.000 0.000 0.238 259 G HA3 -0.013 3.947 3.960 0.000 0.000 0.238 259 G C 0.497 175.506 174.900 0.181 0.000 1.277 259 G CA -0.255 44.874 45.100 0.049 0.000 0.851 259 G HN 0.168 nan 8.290 nan 0.000 0.573 260 D N -0.725 119.735 120.400 0.099 0.000 2.354 260 D HA 0.097 4.737 4.640 0.000 0.000 0.209 260 D C 1.425 177.767 176.300 0.069 0.000 1.015 260 D CA 1.090 55.151 54.000 0.102 0.000 0.867 260 D CB 0.501 41.334 40.800 0.056 0.000 0.933 260 D HN 0.479 nan 8.370 nan 0.000 0.520 261 S N -2.211 113.518 115.700 0.049 0.000 2.757 261 S HA 0.484 4.954 4.470 0.000 0.000 0.285 261 S C 1.210 175.810 174.600 0.000 0.000 1.196 261 S CA -0.331 57.880 58.200 0.018 0.000 0.856 261 S CB 1.089 64.287 63.200 -0.003 0.000 1.212 261 S HN -0.061 nan 8.310 nan 0.000 0.516 262 G N 0.263 109.046 108.800 -0.029 0.000 2.408 262 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 262 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 262 G C 1.116 175.958 174.900 -0.097 0.000 1.150 262 G CA 1.066 46.129 45.100 -0.061 0.000 0.776 262 G HN 0.639 nan 8.290 nan 0.000 0.542 263 V N 0.985 120.844 119.914 -0.092 0.000 2.453 263 V HA -0.097 4.023 4.120 0.000 0.000 0.247 263 V C 2.377 178.414 176.094 -0.094 0.000 1.048 263 V CA 2.051 64.281 62.300 -0.116 0.000 1.049 263 V CB -0.174 31.592 31.823 -0.095 0.000 0.672 263 V HN 0.371 nan 8.190 nan 0.000 0.457 264 D N -0.635 119.731 120.400 -0.056 0.000 2.264 264 D HA -0.174 4.466 4.640 0.000 0.000 0.208 264 D C 2.098 178.371 176.300 -0.045 0.000 0.966 264 D CA 0.754 54.730 54.000 -0.041 0.000 0.864 264 D CB 0.065 40.858 40.800 -0.012 0.000 0.933 264 D HN 0.353 nan 8.370 nan 0.000 0.499 265 Q N -0.102 119.671 119.800 -0.044 0.000 2.050 265 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 265 Q C 1.972 177.902 176.000 -0.116 0.000 0.980 265 Q CA 1.075 56.851 55.803 -0.046 0.000 0.840 265 Q CB -0.610 28.113 28.738 -0.026 0.000 0.898 265 Q HN 0.386 nan 8.270 nan 0.000 0.424 266 L N -0.595 120.547 121.223 -0.134 0.000 2.083 266 L HA -0.080 4.260 4.340 0.000 0.000 0.209 266 L C 2.063 178.865 176.870 -0.113 0.000 1.083 266 L CA 1.360 56.114 54.840 -0.143 0.000 0.752 266 L CB -0.594 41.340 42.059 -0.208 0.000 0.899 266 L HN 0.137 nan 8.230 nan 0.000 0.433 267 V N -0.280 119.574 119.914 -0.099 0.000 2.343 267 V HA -0.229 3.892 4.120 0.000 0.000 0.247 267 V C 2.647 178.696 176.094 -0.076 0.000 1.051 267 V CA 1.732 63.988 62.300 -0.073 0.000 1.036 267 V CB -0.618 31.169 31.823 -0.059 0.000 0.654 267 V HN 0.457 nan 8.190 nan 0.000 0.451 268 E N -0.100 120.052 120.200 -0.081 0.000 2.077 268 E HA -0.150 4.200 4.350 0.000 0.000 0.193 268 E C 2.167 178.694 176.600 -0.121 0.000 0.989 268 E CA 1.317 57.689 56.400 -0.046 0.000 0.800 268 E CB -0.213 29.496 29.700 0.015 0.000 0.746 268 E HN 0.576 nan 8.360 nan 0.000 0.452 269 I N 0.849 121.213 120.570 -0.343 0.000 2.202 269 I HA -0.249 3.921 4.170 0.000 0.000 0.242 269 I C 2.463 178.474 176.117 -0.176 0.000 1.091 269 I CA 0.862 61.834 61.300 -0.545 0.000 1.368 269 I CB -0.283 37.472 38.000 -0.408 0.000 1.058 269 I HN 0.036 nan 8.210 nan 0.000 0.410 270 I N 0.878 121.413 120.570 -0.058 0.000 2.264 270 I HA -0.320 3.850 4.170 0.000 0.000 0.248 270 I C 2.349 178.437 176.117 -0.050 0.000 1.111 270 I CA 1.520 62.828 61.300 0.014 0.000 1.382 270 I CB -0.466 37.547 38.000 0.021 0.000 1.060 270 I HN 0.217 nan 8.210 nan 0.000 0.418 271 K N 0.083 120.424 120.400 -0.099 0.000 2.281 271 K HA -0.142 4.179 4.320 0.000 0.000 0.203 271 K C 1.815 178.218 176.600 -0.329 0.000 1.046 271 K CA 1.101 57.268 56.287 -0.201 0.000 0.938 271 K CB 0.020 32.414 32.500 -0.176 0.000 0.737 271 K HN 0.254 nan 8.250 nan 0.000 0.458 272 V N 0.372 120.166 119.914 -0.200 0.000 2.721 272 V HA -0.045 4.075 4.120 0.000 0.000 0.236 272 V C 1.741 177.666 176.094 -0.281 0.000 1.116 272 V CA 0.662 62.791 62.300 -0.285 0.000 1.148 272 V CB -0.109 31.586 31.823 -0.213 0.000 0.886 272 V HN 0.169 nan 8.190 nan 0.000 0.490 273 L N 0.564 121.664 121.223 -0.205 0.000 2.554 273 L HA 0.375 4.715 4.340 0.000 0.000 0.226 273 L C 1.335 178.202 176.870 -0.005 0.000 1.137 273 L CA 0.831 55.562 54.840 -0.182 0.000 0.863 273 L CB -1.238 40.584 42.059 -0.394 0.000 0.985 273 L HN 0.577 nan 8.230 nan 0.000 0.451 274 G N 0.990 109.812 108.800 0.038 0.000 2.698 274 G HA2 -0.280 3.681 3.960 0.000 0.000 0.233 274 G HA3 -0.280 3.681 3.960 0.000 0.000 0.233 274 G C 0.078 175.111 174.900 0.222 0.000 1.352 274 G CA -0.160 45.011 45.100 0.119 0.000 0.879 274 G HN 0.334 nan 8.290 nan 0.000 0.567 275 T N 0.318 114.997 114.554 0.207 0.000 2.909 275 T HA 0.676 5.026 4.350 0.000 0.000 0.289 275 T C -1.678 173.124 174.700 0.171 0.000 1.005 275 T CA -0.444 61.756 62.100 0.166 0.000 1.084 275 T CB 1.984 70.955 68.868 0.171 0.000 0.975 275 T HN 0.739 nan 8.240 nan 0.000 0.509 276 P HA 0.198 nan 4.420 nan 0.000 0.274 276 P C 0.218 177.510 177.300 -0.015 0.000 1.237 276 P CA -0.307 62.625 63.100 -0.281 0.000 0.793 276 P CB 0.508 31.617 31.700 -0.984 0.000 0.977 277 T N -1.155 113.431 114.554 0.053 0.000 2.874 277 T HA 0.287 4.637 4.350 0.000 0.000 0.281 277 T C 1.472 176.219 174.700 0.078 0.000 0.994 277 T CA -0.708 61.467 62.100 0.126 0.000 1.015 277 T CB 0.885 69.813 68.868 0.099 0.000 1.028 277 T HN 0.288 nan 8.240 nan 0.000 0.523 278 R N 0.262 120.839 120.500 0.129 0.000 2.105 278 R HA -0.123 4.217 4.340 0.000 0.000 0.239 278 R C 2.435 178.745 176.300 0.017 0.000 1.135 278 R CA 1.712 57.866 56.100 0.090 0.000 0.967 278 R CB -0.354 29.998 30.300 0.088 0.000 0.861 278 R HN 0.858 nan 8.270 nan 0.000 0.442 279 E N 1.227 121.439 120.200 0.021 0.000 2.077 279 E HA -0.245 4.105 4.350 0.000 0.000 0.193 279 E C 1.915 178.503 176.600 -0.020 0.000 0.989 279 E CA 1.320 57.724 56.400 0.008 0.000 0.800 279 E CB 0.128 29.843 29.700 0.025 0.000 0.746 279 E HN 0.427 nan 8.360 nan 0.000 0.452 280 Q N 0.024 119.804 119.800 -0.033 0.000 2.079 280 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 280 Q C 2.351 178.221 176.000 -0.217 0.000 0.974 280 Q CA 1.395 57.148 55.803 -0.083 0.000 0.840 280 Q CB -0.043 28.657 28.738 -0.063 0.000 0.898 280 Q HN 0.407 nan 8.270 nan 0.000 0.430 281 I N 0.116 120.526 120.570 -0.266 0.000 2.252 281 I HA -0.265 3.905 4.170 0.000 0.000 0.245 281 I C 2.522 178.517 176.117 -0.203 0.000 1.102 281 I CA 0.992 62.068 61.300 -0.373 0.000 1.385 281 I CB -0.252 37.599 38.000 -0.248 0.000 1.064 281 I HN 0.117 nan 8.210 nan 0.000 0.414 282 R N 0.796 121.237 120.500 -0.098 0.000 2.083 282 R HA -0.183 4.157 4.340 0.000 0.000 0.237 282 R C 2.361 178.626 176.300 -0.058 0.000 1.137 282 R CA 1.531 57.600 56.100 -0.052 0.000 0.951 282 R CB -0.096 30.188 30.300 -0.026 0.000 0.851 282 R HN 0.309 nan 8.270 nan 0.000 0.434 283 E N 0.171 120.332 120.200 -0.064 0.000 2.058 283 E HA -0.253 4.097 4.350 0.000 0.000 0.194 283 E C 2.039 178.601 176.600 -0.063 0.000 0.997 283 E CA 1.647 58.020 56.400 -0.045 0.000 0.801 283 E CB -0.178 29.506 29.700 -0.026 0.000 0.746 283 E HN 0.462 nan 8.360 nan 0.000 0.450 284 M N -0.113 119.403 119.600 -0.139 0.000 2.077 284 M HA -0.092 4.388 4.480 0.000 0.000 0.261 284 M C 0.985 177.223 176.300 -0.104 0.000 1.070 284 M CA 0.912 56.112 55.300 -0.166 0.000 1.125 284 M CB -0.045 32.332 32.600 -0.372 0.000 1.339 284 M HN -0.129 nan 8.290 nan 0.000 0.409 285 N N -0.452 118.181 118.700 -0.110 0.000 2.581 285 N HA 0.230 4.970 4.740 0.000 0.000 0.279 285 N C -2.423 173.096 175.510 0.015 0.000 1.124 285 N CA -1.513 51.530 53.050 -0.011 0.000 0.833 285 N CB 1.524 40.038 38.487 0.044 0.000 1.338 285 N HN -0.227 nan 8.380 nan 0.000 0.533 286 P HA 0.016 nan 4.420 nan 0.000 0.221 286 P C -0.038 177.272 177.300 0.018 0.000 1.145 286 P CA 1.209 64.314 63.100 0.008 0.000 0.795 286 P CB 0.342 32.045 31.700 0.005 0.000 0.775 287 N N -3.037 115.688 118.700 0.042 0.000 2.230 287 N HA 0.052 4.792 4.740 0.000 0.000 0.202 287 N C -0.250 175.299 175.510 0.066 0.000 1.119 287 N CA -0.283 52.791 53.050 0.040 0.000 0.851 287 N CB -0.188 38.323 38.487 0.040 0.000 0.990 287 N HN 0.187 nan 8.380 nan 0.000 0.497 288 Y N 0.888 121.173 120.300 -0.025 0.000 2.323 288 Y HA 0.406 4.957 4.550 0.000 0.000 0.331 288 Y C -0.550 175.309 175.900 -0.069 0.000 1.092 288 Y CA -0.232 57.859 58.100 -0.015 0.000 1.150 288 Y CB 0.981 39.477 38.460 0.060 0.000 1.200 288 Y HN -0.168 nan 8.280 nan 0.000 0.472 289 T N 6.337 120.370 114.554 -0.869 0.000 2.848 289 T HA 0.305 4.656 4.350 0.000 0.000 0.285 289 T C -1.512 172.574 174.700 -1.023 0.000 0.995 289 T CA -0.811 60.815 62.100 -0.790 0.000 0.970 289 T CB 1.259 69.741 68.868 -0.644 0.000 0.976 289 T HN 0.670 nan 8.240 nan 0.000 0.441 290 E N 2.012 121.801 120.200 -0.685 0.000 2.302 290 E HA 0.347 4.697 4.350 0.000 0.000 0.263 290 E C -0.381 176.096 176.600 -0.205 0.000 0.897 290 E CA -0.504 55.701 56.400 -0.326 0.000 0.809 290 E CB 0.604 30.346 29.700 0.070 0.000 1.270 290 E HN 0.540 nan 8.360 nan 0.000 0.410 291 F N 3.045 123.018 119.950 0.039 0.000 2.293 291 F HA 0.112 4.639 4.527 0.000 0.000 0.300 291 F C 1.226 177.045 175.800 0.031 0.000 1.086 291 F CA 0.651 58.668 58.000 0.028 0.000 1.375 291 F CB 0.285 39.285 39.000 -0.002 0.000 1.045 291 F HN 0.215 nan 8.300 nan 0.000 0.516 292 K N 0.200 120.737 120.400 0.227 0.000 2.557 292 K HA 0.427 4.747 4.320 0.000 0.000 0.261 292 K C -1.917 174.804 176.600 0.202 0.000 0.932 292 K CA -0.670 55.675 56.287 0.097 0.000 0.829 292 K CB 1.971 34.519 32.500 0.081 0.000 1.358 292 K HN -0.036 nan 8.250 nan 0.000 0.430 293 F N 0.859 120.844 119.950 0.059 0.000 2.708 293 F HA 0.489 5.016 4.527 0.000 0.000 0.309 293 F C -2.865 172.962 175.800 0.044 0.000 1.120 293 F CA -1.767 56.266 58.000 0.054 0.000 0.978 293 F CB 0.524 39.564 39.000 0.067 0.000 1.283 293 F HN 0.267 nan 8.300 nan 0.000 0.439 294 P HA 0.177 nan 4.420 nan 0.000 0.271 294 P C -1.486 175.960 177.300 0.244 0.000 1.220 294 P CA -0.075 63.105 63.100 0.135 0.000 0.768 294 P CB 1.415 33.187 31.700 0.121 0.000 0.848 295 Q N 2.604 122.474 119.800 0.116 0.000 2.360 295 Q HA 0.426 4.766 4.340 0.000 0.000 0.254 295 Q C -0.139 175.942 176.000 0.136 0.000 0.975 295 Q CA -0.362 55.546 55.803 0.174 0.000 0.912 295 Q CB 1.015 29.797 28.738 0.073 0.000 1.212 295 Q HN 0.501 nan 8.270 nan 0.000 0.452 296 I N 2.385 123.051 120.570 0.160 0.000 2.359 296 I HA 0.292 4.462 4.170 0.000 0.000 0.294 296 I C 0.255 176.445 176.117 0.121 0.000 0.987 296 I CA -0.661 60.712 61.300 0.121 0.000 1.225 296 I CB 1.276 39.344 38.000 0.114 0.000 1.366 296 I HN 0.361 nan 8.210 nan 0.000 0.466 297 K N 3.919 124.375 120.400 0.094 0.000 2.138 297 K HA 0.607 4.927 4.320 0.000 0.000 0.251 297 K C -0.176 176.482 176.600 0.095 0.000 1.015 297 K CA -0.460 55.875 56.287 0.081 0.000 0.917 297 K CB 1.136 33.660 32.500 0.042 0.000 1.021 297 K HN 0.740 nan 8.250 nan 0.000 0.485 298 A N 2.057 124.916 122.820 0.066 0.000 2.322 298 A HA 0.247 4.567 4.320 0.000 0.000 0.269 298 A C -0.831 176.780 177.584 0.045 0.000 1.094 298 A CA -0.312 51.749 52.037 0.041 0.000 0.807 298 A CB 0.165 19.139 19.000 -0.044 0.000 1.047 298 A HN 0.760 nan 8.150 nan 0.000 0.487 299 H N 0.693 119.648 119.070 -0.192 0.000 2.546 299 H HA 0.436 4.992 4.556 0.000 0.000 0.365 299 H C -2.210 172.972 175.328 -0.245 0.000 1.220 299 H CA -1.376 54.562 56.048 -0.184 0.000 1.386 299 H CB -0.014 29.634 29.762 -0.189 0.000 1.510 299 H HN 0.394 nan 8.280 nan 0.000 0.591 300 P HA -0.027 nan 4.420 nan 0.000 0.276 300 P C 0.106 177.411 177.300 0.008 0.000 1.235 300 P CA -0.043 63.043 63.100 -0.024 0.000 0.772 300 P CB 0.470 32.179 31.700 0.015 0.000 0.871 301 W N 1.402 122.751 121.300 0.082 0.000 2.374 301 W HA -0.192 4.468 4.660 0.000 0.000 0.288 301 W C 2.268 178.899 176.519 0.186 0.000 1.218 301 W CA 1.715 59.139 57.345 0.131 0.000 1.245 301 W CB -1.156 28.394 29.460 0.149 0.000 1.126 301 W HN 0.359 nan 8.180 nan 0.000 0.545 302 T N -1.791 112.969 114.554 0.342 0.000 2.897 302 T HA -0.175 4.175 4.350 0.000 0.000 0.271 302 T C 1.505 176.322 174.700 0.195 0.000 1.084 302 T CA 1.096 63.339 62.100 0.238 0.000 1.123 302 T CB -0.165 68.789 68.868 0.143 0.000 0.865 302 T HN -0.072 nan 8.240 nan 0.000 0.496 303 K N 0.495 120.980 120.400 0.141 0.000 2.354 303 K HA 0.366 4.687 4.320 0.000 0.000 0.194 303 K C 2.181 178.792 176.600 0.019 0.000 1.045 303 K CA 0.123 56.455 56.287 0.075 0.000 1.026 303 K CB -0.291 32.234 32.500 0.042 0.000 0.866 303 K HN 0.330 nan 8.250 nan 0.000 0.530 304 V N 1.092 120.990 119.914 -0.026 0.000 2.407 304 V HA -0.134 3.986 4.120 0.000 0.000 0.248 304 V C 0.957 176.800 176.094 -0.417 0.000 1.055 304 V CA 1.459 63.577 62.300 -0.303 0.000 1.049 304 V CB -0.409 31.099 31.823 -0.524 0.000 0.662 304 V HN -0.008 nan 8.190 nan 0.000 0.455 305 F N -0.307 119.675 119.950 0.053 0.000 2.450 305 F HA 0.531 5.058 4.527 0.000 0.000 0.328 305 F C 0.909 176.718 175.800 0.015 0.000 1.068 305 F CA -1.435 56.578 58.000 0.022 0.000 1.007 305 F CB 0.337 39.346 39.000 0.014 0.000 1.251 305 F HN -0.011 nan 8.300 nan 0.000 0.492 306 R N 1.290 121.912 120.500 0.203 0.000 2.861 306 R HA 0.120 4.461 4.340 0.000 0.000 0.268 306 R C -2.256 174.109 176.300 0.109 0.000 1.027 306 R CA -0.764 55.403 56.100 0.113 0.000 1.163 306 R CB -0.447 29.905 30.300 0.087 0.000 1.060 306 R HN 0.303 nan 8.270 nan 0.000 0.483 307 P HA -0.079 nan 4.420 nan 0.000 0.217 307 P C 0.487 177.815 177.300 0.047 0.000 1.150 307 P CA 1.230 64.365 63.100 0.058 0.000 0.832 307 P CB 0.141 31.866 31.700 0.042 0.000 0.787 308 R N -1.393 119.132 120.500 0.041 0.000 2.323 308 R HA 0.104 4.444 4.340 0.000 0.000 0.198 308 R C 0.361 176.671 176.300 0.017 0.000 0.988 308 R CA 0.353 56.470 56.100 0.027 0.000 1.041 308 R CB -1.473 28.842 30.300 0.026 0.000 0.926 308 R HN 0.119 nan 8.270 nan 0.000 0.476 309 T N 4.031 118.596 114.554 0.020 0.000 2.871 309 T HA 0.041 4.391 4.350 0.000 0.000 0.296 309 T C -2.254 172.408 174.700 -0.063 0.000 0.998 309 T CA -0.777 61.304 62.100 -0.032 0.000 1.162 309 T CB 0.538 69.374 68.868 -0.053 0.000 0.947 309 T HN 0.076 nan 8.240 nan 0.000 0.536 310 P HA 0.117 nan 4.420 nan 0.000 0.262 310 P C -2.109 175.129 177.300 -0.104 0.000 1.199 310 P CA -1.407 61.668 63.100 -0.042 0.000 0.763 310 P CB 0.474 32.193 31.700 0.032 0.000 0.790 311 P HA -0.210 nan 4.420 nan 0.000 0.218 311 P C 1.387 178.612 177.300 -0.124 0.000 1.154 311 P CA 1.643 64.694 63.100 -0.082 0.000 0.872 311 P CB -0.010 31.670 31.700 -0.034 0.000 0.790 312 E N -1.203 118.954 120.200 -0.072 0.000 2.268 312 E HA -0.098 4.252 4.350 0.000 0.000 0.195 312 E C 1.992 178.405 176.600 -0.312 0.000 0.995 312 E CA 0.823 57.198 56.400 -0.041 0.000 0.836 312 E CB -0.324 29.455 29.700 0.132 0.000 0.763 312 E HN 0.189 nan 8.360 nan 0.000 0.491 313 A N 0.808 123.292 122.820 -0.560 0.000 1.930 313 A HA -0.093 4.227 4.320 0.000 0.000 0.215 313 A C 2.060 179.138 177.584 -0.842 0.000 1.176 313 A CA 0.645 52.008 52.037 -1.124 0.000 0.632 313 A CB -0.300 18.153 19.000 -0.912 0.000 0.819 313 A HN 0.119 nan 8.150 nan 0.000 0.445 314 I N -0.130 120.049 120.570 -0.653 0.000 2.202 314 I HA -0.251 3.919 4.170 0.000 0.000 0.242 314 I C 3.007 178.813 176.117 -0.520 0.000 1.091 314 I CA 1.023 61.950 61.300 -0.622 0.000 1.368 314 I CB -0.531 37.269 38.000 -0.335 0.000 1.058 314 I HN 0.343 nan 8.210 nan 0.000 0.410 315 A N 1.247 123.856 122.820 -0.353 0.000 1.873 315 A HA -0.265 4.056 4.320 0.000 0.000 0.218 315 A C 2.297 179.660 177.584 -0.368 0.000 1.193 315 A CA 2.005 53.890 52.037 -0.253 0.000 0.629 315 A CB -1.016 17.939 19.000 -0.074 0.000 0.826 315 A HN 0.411 nan 8.150 nan 0.000 0.447 316 L N -0.202 120.702 121.223 -0.532 0.000 2.012 316 L HA -0.201 4.139 4.340 0.000 0.000 0.210 316 L C 2.539 179.045 176.870 -0.606 0.000 1.073 316 L CA 2.397 56.737 54.840 -0.833 0.000 0.748 316 L CB -1.258 40.164 42.059 -1.060 0.000 0.891 316 L HN 0.514 nan 8.230 nan 0.000 0.431 317 C N -0.204 118.712 119.300 -0.640 0.000 2.413 317 C HA -0.170 4.290 4.460 0.000 0.000 0.277 317 C C 3.305 177.829 174.990 -0.777 0.000 1.265 317 C CA 1.494 60.135 59.018 -0.629 0.000 1.752 317 C CB -1.311 26.028 27.740 -0.669 0.000 1.998 317 C HN 0.859 nan 8.230 nan 0.000 0.489 318 S N -0.082 115.059 115.700 -0.931 0.000 2.447 318 S HA -0.046 4.424 4.470 0.000 0.000 0.233 318 S C 1.741 176.145 174.600 -0.327 0.000 1.006 318 S CA 0.823 58.487 58.200 -0.893 0.000 0.957 318 S CB -0.438 62.295 63.200 -0.779 0.000 0.773 318 S HN 0.642 nan 8.310 nan 0.000 0.507 319 R N 0.497 120.828 120.500 -0.282 0.000 2.300 319 R HA 0.418 4.758 4.340 0.000 0.000 0.199 319 R C 1.621 177.866 176.300 -0.091 0.000 0.920 319 R CA 0.185 56.206 56.100 -0.132 0.000 1.046 319 R CB -0.569 29.658 30.300 -0.121 0.000 0.984 319 R HN 0.480 nan 8.270 nan 0.000 0.493 320 L N -0.307 120.826 121.223 -0.150 0.000 2.362 320 L HA 0.211 4.552 4.340 0.000 0.000 0.204 320 L C 0.878 177.709 176.870 -0.065 0.000 1.060 320 L CA 0.308 55.106 54.840 -0.069 0.000 0.827 320 L CB 0.000 42.007 42.059 -0.087 0.000 1.027 320 L HN -0.061 nan 8.230 nan 0.000 0.474 321 L N 1.963 123.075 121.223 -0.185 0.000 2.466 321 L HA 0.223 4.563 4.340 0.000 0.000 0.248 321 L C -0.248 176.709 176.870 0.145 0.000 1.240 321 L CA 0.033 54.724 54.840 -0.249 0.000 1.180 321 L CB -0.180 41.735 42.059 -0.240 0.000 1.413 321 L HN 0.177 nan 8.230 nan 0.000 0.406 322 E N 0.010 120.392 120.200 0.302 0.000 2.227 322 E HA 0.174 4.524 4.350 0.000 0.000 0.268 322 E C 0.060 176.900 176.600 0.398 0.000 0.907 322 E CA -0.629 55.946 56.400 0.291 0.000 0.786 322 E CB 2.069 31.897 29.700 0.213 0.000 1.191 322 E HN 0.277 nan 8.360 nan 0.000 0.411 323 Y N 0.865 121.317 120.300 0.253 0.000 2.184 323 Y HA -0.100 4.451 4.550 0.000 0.000 0.290 323 Y C 1.275 177.194 175.900 0.032 0.000 1.129 323 Y CA 0.640 58.795 58.100 0.092 0.000 1.144 323 Y CB 0.515 38.981 38.460 0.010 0.000 0.995 323 Y HN 0.269 nan 8.280 nan 0.000 0.513 324 T N 3.105 117.797 114.554 0.231 0.000 2.750 324 T HA 0.017 4.367 4.350 0.000 0.000 0.286 324 T C -1.848 172.931 174.700 0.131 0.000 0.911 324 T CA -1.102 61.074 62.100 0.127 0.000 1.130 324 T CB 0.857 69.788 68.868 0.104 0.000 0.873 324 T HN 0.113 nan 8.240 nan 0.000 0.536 325 P HA -0.188 nan 4.420 nan 0.000 0.215 325 P C 1.940 179.304 177.300 0.107 0.000 1.163 325 P CA 1.334 64.501 63.100 0.112 0.000 0.894 325 P CB -0.150 31.596 31.700 0.076 0.000 0.791 326 T N -3.462 111.140 114.554 0.080 0.000 2.977 326 T HA 0.000 4.350 4.350 0.000 0.000 0.271 326 T C 1.708 176.454 174.700 0.076 0.000 1.105 326 T CA 1.078 63.220 62.100 0.070 0.000 1.116 326 T CB -0.937 67.962 68.868 0.051 0.000 0.878 326 T HN 0.043 nan 8.240 nan 0.000 0.509 327 A N 1.044 123.918 122.820 0.090 0.000 2.132 327 A HA 0.306 4.627 4.320 0.000 0.000 0.213 327 A C 1.387 179.027 177.584 0.092 0.000 1.154 327 A CA -0.388 51.702 52.037 0.088 0.000 0.753 327 A CB -0.233 18.826 19.000 0.098 0.000 0.826 327 A HN 0.500 nan 8.150 nan 0.000 0.469 328 R N -0.271 120.298 120.500 0.115 0.000 2.643 328 R HA 0.300 4.640 4.340 0.000 0.000 0.270 328 R C -0.671 175.681 176.300 0.085 0.000 1.061 328 R CA -0.638 55.531 56.100 0.115 0.000 1.107 328 R CB 0.280 30.683 30.300 0.171 0.000 0.999 328 R HN 0.193 nan 8.270 nan 0.000 0.460 329 L N 1.545 122.798 121.223 0.049 0.000 2.483 329 L HA 0.020 4.360 4.340 0.000 0.000 0.275 329 L C 1.007 177.908 176.870 0.052 0.000 1.220 329 L CA 0.731 55.584 54.840 0.022 0.000 0.833 329 L CB 0.499 42.529 42.059 -0.048 0.000 1.102 329 L HN 0.768 nan 8.230 nan 0.000 0.490 330 T N -0.210 114.375 114.554 0.051 0.000 2.899 330 T HA 0.357 4.708 4.350 0.000 0.000 0.284 330 T C -1.871 172.866 174.700 0.062 0.000 1.004 330 T CA -1.670 60.489 62.100 0.098 0.000 1.043 330 T CB 1.108 70.033 68.868 0.096 0.000 1.013 330 T HN 0.421 nan 8.240 nan 0.000 0.518 331 P HA -0.100 nan 4.420 nan 0.000 0.216 331 P C 1.812 179.126 177.300 0.024 0.000 1.157 331 P CA 0.985 64.175 63.100 0.149 0.000 0.880 331 P CB -0.030 31.778 31.700 0.182 0.000 0.791 332 L N -0.542 120.717 121.223 0.060 0.000 2.017 332 L HA -0.212 4.128 4.340 0.000 0.000 0.208 332 L C 2.376 179.251 176.870 0.009 0.000 1.073 332 L CA 1.778 56.641 54.840 0.039 0.000 0.745 332 L CB -0.862 41.220 42.059 0.039 0.000 0.894 332 L HN 0.085 nan 8.230 nan 0.000 0.432 333 E N -0.117 120.085 120.200 0.005 0.000 2.118 333 E HA -0.236 4.114 4.350 0.000 0.000 0.195 333 E C 2.178 178.783 176.600 0.009 0.000 0.992 333 E CA 1.218 57.626 56.400 0.013 0.000 0.804 333 E CB -0.141 29.568 29.700 0.015 0.000 0.741 333 E HN 0.521 nan 8.360 nan 0.000 0.458 334 A N 0.713 123.456 122.820 -0.128 0.000 1.929 334 A HA -0.146 4.174 4.320 0.000 0.000 0.216 334 A C 2.375 179.981 177.584 0.036 0.000 1.176 334 A CA 0.858 52.728 52.037 -0.278 0.000 0.628 334 A CB -0.706 17.633 19.000 -1.102 0.000 0.816 334 A HN 0.341 nan 8.150 nan 0.000 0.444 335 C N -0.925 118.372 119.300 -0.005 0.000 2.422 335 C HA 0.082 4.542 4.460 0.000 0.000 0.279 335 C C 2.954 178.204 174.990 0.433 0.000 1.305 335 C CA 0.860 59.974 59.018 0.159 0.000 1.757 335 C CB -1.140 26.628 27.740 0.047 0.000 1.962 335 C HN 0.667 nan 8.230 nan 0.000 0.499 336 A N -1.257 121.723 122.820 0.267 0.000 2.259 336 A HA 0.043 4.363 4.320 0.000 0.000 0.208 336 A C 0.828 178.553 177.584 0.234 0.000 1.201 336 A CA 0.144 52.315 52.037 0.223 0.000 0.824 336 A CB -0.775 18.282 19.000 0.094 0.000 0.838 336 A HN 0.791 nan 8.150 nan 0.000 0.485 337 H N 0.491 119.701 119.070 0.233 0.000 2.707 337 H HA 0.119 4.675 4.556 0.000 0.000 0.359 337 H C 0.989 176.365 175.328 0.081 0.000 1.113 337 H CA 0.744 56.855 56.048 0.106 0.000 1.422 337 H CB 1.054 30.829 29.762 0.022 0.000 1.443 337 H HN 0.279 nan 8.280 nan 0.000 0.591 338 S N 4.200 119.599 115.700 -0.502 0.000 2.440 338 S HA -0.218 4.252 4.470 0.000 0.000 0.240 338 S C 1.703 176.263 174.600 -0.066 0.000 1.014 338 S CA 1.098 59.141 58.200 -0.261 0.000 0.980 338 S CB -0.340 62.653 63.200 -0.345 0.000 0.775 338 S HN 0.662 nan 8.310 nan 0.000 0.499 339 F N 1.568 121.449 119.950 -0.114 0.000 2.293 339 F HA 0.081 4.608 4.527 0.000 0.000 0.300 339 F C 1.026 176.641 175.800 -0.308 0.000 1.086 339 F CA 0.509 58.368 58.000 -0.235 0.000 1.375 339 F CB -0.299 38.471 39.000 -0.383 0.000 1.045 339 F HN 0.113 nan 8.300 nan 0.000 0.516 340 F N 0.039 119.996 119.950 0.011 0.000 2.727 340 F HA 0.122 4.649 4.527 0.000 0.000 0.302 340 F C 1.799 177.531 175.800 -0.112 0.000 1.097 340 F CA -0.329 57.595 58.000 -0.127 0.000 1.330 340 F CB -0.953 38.096 39.000 0.080 0.000 1.084 340 F HN -0.129 nan 8.300 nan 0.000 0.578 341 D N 0.790 121.212 120.400 0.038 0.000 2.149 341 D HA -0.261 4.379 4.640 0.000 0.000 0.194 341 D C 2.168 178.466 176.300 -0.003 0.000 1.001 341 D CA 1.441 55.453 54.000 0.021 0.000 0.849 341 D CB -0.252 40.538 40.800 -0.016 0.000 0.939 341 D HN 0.421 nan 8.370 nan 0.000 0.449 342 E N 0.156 120.320 120.200 -0.059 0.000 2.267 342 E HA -0.151 4.199 4.350 0.000 0.000 0.197 342 E C 1.989 178.562 176.600 -0.045 0.000 0.998 342 E CA 0.447 56.805 56.400 -0.069 0.000 0.830 342 E CB -0.062 29.565 29.700 -0.122 0.000 0.751 342 E HN 0.306 nan 8.360 nan 0.000 0.491 343 L N -0.209 120.989 121.223 -0.042 0.000 2.313 343 L HA 0.003 4.343 4.340 0.000 0.000 0.214 343 L C 2.327 179.293 176.870 0.159 0.000 1.119 343 L CA 0.546 55.359 54.840 -0.046 0.000 0.809 343 L CB -0.116 41.787 42.059 -0.260 0.000 0.933 343 L HN 0.005 nan 8.230 nan 0.000 0.449 344 R N -0.347 120.254 120.500 0.168 0.000 2.317 344 R HA 0.012 4.352 4.340 0.000 0.000 0.208 344 R C 0.067 176.468 176.300 0.169 0.000 0.914 344 R CA -0.155 56.075 56.100 0.218 0.000 1.060 344 R CB -0.019 30.365 30.300 0.139 0.000 1.015 344 R HN 0.131 nan 8.270 nan 0.000 0.498 345 D N 0.598 121.055 120.400 0.095 0.000 2.308 345 D HA 0.074 4.714 4.640 0.000 0.000 0.251 345 D C -1.761 174.479 176.300 -0.101 0.000 1.127 345 D CA -2.499 51.493 54.000 -0.013 0.000 0.876 345 D CB 1.745 42.521 40.800 -0.040 0.000 1.176 345 D HN -0.196 nan 8.370 nan 0.000 0.446 346 P HA -0.099 nan 4.420 nan 0.000 0.216 346 P C 0.722 177.867 177.300 -0.258 0.000 1.150 346 P CA 0.956 63.652 63.100 -0.673 0.000 0.837 346 P CB 0.254 31.492 31.700 -0.771 0.000 0.786 347 N N -0.623 117.975 118.700 -0.171 0.000 2.354 347 N HA -0.037 4.703 4.740 0.000 0.000 0.179 347 N C 0.711 176.181 175.510 -0.068 0.000 1.021 347 N CA 0.214 53.204 53.050 -0.101 0.000 0.887 347 N CB -0.711 37.724 38.487 -0.087 0.000 0.974 347 N HN 0.048 nan 8.380 nan 0.000 0.437 348 V N 2.222 122.100 119.914 -0.060 0.000 2.790 348 V HA -0.131 3.989 4.120 0.000 0.000 0.304 348 V C 0.011 176.083 176.094 -0.037 0.000 1.142 348 V CA 0.827 63.098 62.300 -0.048 0.000 1.282 348 V CB 0.140 31.942 31.823 -0.034 0.000 0.877 348 V HN 0.173 nan 8.190 nan 0.000 0.504 349 K N 5.325 125.693 120.400 -0.054 0.000 2.533 349 K HA 0.492 4.812 4.320 0.000 0.000 0.272 349 K C -1.130 175.423 176.600 -0.077 0.000 0.985 349 K CA -0.828 55.432 56.287 -0.046 0.000 0.876 349 K CB 1.868 34.348 32.500 -0.034 0.000 1.452 349 K HN 0.570 nan 8.250 nan 0.000 0.439 350 L N 1.885 123.070 121.223 -0.062 0.000 2.436 350 L HA 0.166 4.506 4.340 0.000 0.000 0.265 350 L C -1.345 175.480 176.870 -0.077 0.000 1.168 350 L CA -1.643 53.140 54.840 -0.096 0.000 0.815 350 L CB 0.268 42.321 42.059 -0.010 0.000 1.109 350 L HN 0.322 nan 8.230 nan 0.000 0.462 351 P HA -0.148 nan 4.420 nan 0.000 0.223 351 P C 0.110 177.420 177.300 0.017 0.000 1.140 351 P CA 1.097 64.169 63.100 -0.045 0.000 0.783 351 P CB -0.066 31.619 31.700 -0.026 0.000 0.759 352 N N -1.754 116.968 118.700 0.037 0.000 2.458 352 N HA 0.139 4.879 4.740 0.000 0.000 0.274 352 N C 1.137 176.663 175.510 0.027 0.000 1.242 352 N CA 0.087 53.165 53.050 0.046 0.000 0.904 352 N CB -0.697 37.836 38.487 0.076 0.000 1.206 352 N HN 0.079 nan 8.380 nan 0.000 0.510 353 G N 0.907 109.712 108.800 0.009 0.000 2.343 353 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 353 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 353 G C 0.427 175.331 174.900 0.007 0.000 0.989 353 G CA 0.499 45.601 45.100 0.003 0.000 0.627 353 G HN 0.465 nan 8.290 nan 0.000 0.549 354 R N 1.310 121.821 120.500 0.017 0.000 2.827 354 R HA 0.243 4.583 4.340 0.000 0.000 0.269 354 R C 0.219 176.528 176.300 0.015 0.000 1.048 354 R CA -0.076 56.037 56.100 0.022 0.000 1.173 354 R CB 0.080 30.402 30.300 0.037 0.000 1.070 354 R HN 0.359 nan 8.270 nan 0.000 0.498 355 D N 0.661 121.072 120.400 0.019 0.000 2.329 355 D HA 0.084 4.724 4.640 0.000 0.000 0.246 355 D C 0.104 176.416 176.300 0.020 0.000 1.111 355 D CA 0.091 54.103 54.000 0.020 0.000 0.941 355 D CB 1.029 41.845 40.800 0.026 0.000 1.169 355 D HN 0.433 nan 8.370 nan 0.000 0.441 356 T N -1.084 113.480 114.554 0.017 0.000 2.889 356 T HA 0.447 4.797 4.350 0.000 0.000 0.291 356 T C -2.197 172.503 174.700 -0.000 0.000 0.995 356 T CA -1.443 60.659 62.100 0.003 0.000 1.092 356 T CB 1.070 69.928 68.868 -0.017 0.000 0.954 356 T HN 0.022 nan 8.240 nan 0.000 0.506 357 P HA 0.258 nan 4.420 nan 0.000 0.276 357 P C -0.422 176.838 177.300 -0.066 0.000 1.264 357 P CA -0.449 62.636 63.100 -0.025 0.000 0.815 357 P CB 0.007 31.698 31.700 -0.015 0.000 1.121 358 A N 0.737 123.507 122.820 -0.083 0.000 2.476 358 A HA 0.149 4.470 4.320 0.000 0.000 0.275 358 A C 0.780 178.217 177.584 -0.245 0.000 1.133 358 A CA 0.185 52.149 52.037 -0.122 0.000 0.797 358 A CB -1.113 17.816 19.000 -0.118 0.000 1.081 358 A HN 0.516 nan 8.150 nan 0.000 0.510 359 L N 1.594 122.540 121.223 -0.461 0.000 2.701 359 L HA 0.207 4.547 4.340 0.000 0.000 0.238 359 L C 0.238 176.589 176.870 -0.865 0.000 1.106 359 L CA 0.450 54.847 54.840 -0.738 0.000 0.898 359 L CB 0.100 41.432 42.059 -1.212 0.000 1.188 359 L HN 0.803 nan 8.230 nan 0.000 0.508 360 F N -0.822 119.143 119.950 0.024 0.000 2.724 360 F HA 0.181 4.708 4.527 0.000 0.000 0.310 360 F C 1.031 176.895 175.800 0.106 0.000 1.107 360 F CA -0.810 57.303 58.000 0.188 0.000 1.218 360 F CB -0.130 38.977 39.000 0.178 0.000 1.042 360 F HN 0.065 nan 8.300 nan 0.000 0.540 361 N N 1.409 120.084 118.700 -0.042 0.000 3.115 361 N HA -0.033 4.707 4.740 0.000 0.000 0.305 361 N C -0.615 174.827 175.510 -0.114 0.000 1.305 361 N CA -0.018 53.005 53.050 -0.044 0.000 1.154 361 N CB -0.937 37.481 38.487 -0.116 0.000 1.454 361 N HN 0.083 nan 8.380 nan 0.000 0.551 362 F N 1.013 120.986 119.950 0.039 0.000 2.518 362 F HA 0.136 4.663 4.527 0.000 0.000 0.359 362 F C 1.827 177.647 175.800 0.033 0.000 1.118 362 F CA -0.294 57.730 58.000 0.039 0.000 1.287 362 F CB 0.588 39.636 39.000 0.080 0.000 1.132 362 F HN 0.079 nan 8.300 nan 0.000 0.587 363 T N -1.741 112.938 114.554 0.209 0.000 2.923 363 T HA 0.250 4.600 4.350 0.000 0.000 0.281 363 T C 1.048 175.850 174.700 0.170 0.000 0.995 363 T CA -0.614 61.577 62.100 0.153 0.000 0.985 363 T CB 1.328 70.274 68.868 0.130 0.000 1.114 363 T HN 0.536 nan 8.240 nan 0.000 0.548 364 T N 0.453 115.077 114.554 0.116 0.000 2.708 364 T HA -0.148 4.202 4.350 0.000 0.000 0.266 364 T C 1.997 176.742 174.700 0.075 0.000 1.037 364 T CA 1.884 64.034 62.100 0.082 0.000 1.146 364 T CB -0.515 68.383 68.868 0.052 0.000 0.865 364 T HN 0.765 nan 8.240 nan 0.000 0.435 365 Q N 1.515 121.364 119.800 0.080 0.000 2.045 365 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 365 Q C 2.099 178.142 176.000 0.070 0.000 0.991 365 Q CA 2.236 58.045 55.803 0.009 0.000 0.851 365 Q CB -0.409 28.359 28.738 0.050 0.000 0.911 365 Q HN 0.648 nan 8.270 nan 0.000 0.418 366 E N -0.952 119.404 120.200 0.259 0.000 2.153 366 E HA -0.158 4.192 4.350 0.000 0.000 0.194 366 E C 1.543 178.293 176.600 0.249 0.000 0.988 366 E CA 1.134 57.747 56.400 0.354 0.000 0.811 366 E CB -0.026 29.957 29.700 0.471 0.000 0.746 366 E HN 0.478 nan 8.360 nan 0.000 0.466 367 L N 0.144 121.472 121.223 0.175 0.000 2.554 367 L HA 0.013 4.353 4.340 0.000 0.000 0.225 367 L C 2.327 179.223 176.870 0.044 0.000 1.104 367 L CA 0.455 55.349 54.840 0.090 0.000 0.866 367 L CB 0.064 42.159 42.059 0.060 0.000 1.047 367 L HN 0.126 nan 8.230 nan 0.000 0.468 368 S N 0.120 115.840 115.700 0.034 0.000 2.393 368 S HA -0.345 4.125 4.470 0.000 0.000 0.234 368 S C 2.196 176.799 174.600 0.005 0.000 1.064 368 S CA 1.927 60.128 58.200 0.002 0.000 1.088 368 S CB -1.119 62.059 63.200 -0.036 0.000 0.939 368 S HN 0.583 nan 8.310 nan 0.000 0.448 369 S N 1.674 117.385 115.700 0.018 0.000 2.420 369 S HA -0.087 4.383 4.470 0.000 0.000 0.237 369 S C 0.971 175.582 174.600 0.018 0.000 1.023 369 S CA 1.261 59.476 58.200 0.024 0.000 0.991 369 S CB -0.568 62.661 63.200 0.049 0.000 0.792 369 S HN 0.667 nan 8.310 nan 0.000 0.488 370 N N 0.417 119.125 118.700 0.013 0.000 2.884 370 N HA 0.261 5.001 4.740 0.000 0.000 0.211 370 N C -2.902 172.603 175.510 -0.008 0.000 1.442 370 N CA -1.161 51.891 53.050 0.003 0.000 0.757 370 N CB 0.926 39.415 38.487 0.004 0.000 1.461 370 N HN -0.064 nan 8.380 nan 0.000 0.557 371 P HA -0.109 nan 4.420 nan 0.000 0.216 371 P C -1.382 175.906 177.300 -0.021 0.000 1.154 371 P CA 1.341 64.436 63.100 -0.009 0.000 0.865 371 P CB -0.364 31.335 31.700 -0.001 0.000 0.789 372 P HA -0.115 nan 4.420 nan 0.000 0.222 372 P C 1.558 178.837 177.300 -0.035 0.000 1.147 372 P CA 1.118 64.205 63.100 -0.022 0.000 0.790 372 P CB -0.435 31.256 31.700 -0.014 0.000 0.780 373 L N -0.608 120.589 121.223 -0.043 0.000 2.353 373 L HA -0.124 4.216 4.340 0.000 0.000 0.220 373 L C 2.552 179.363 176.870 -0.099 0.000 1.133 373 L CA 0.883 55.688 54.840 -0.059 0.000 0.798 373 L CB -0.822 41.201 42.059 -0.059 0.000 0.922 373 L HN -0.022 nan 8.230 nan 0.000 0.445 374 A N -0.288 122.469 122.820 -0.105 0.000 1.986 374 A HA -0.231 4.089 4.320 0.000 0.000 0.220 374 A C 2.235 179.762 177.584 -0.095 0.000 1.171 374 A CA 2.366 54.323 52.037 -0.134 0.000 0.640 374 A CB -0.724 18.232 19.000 -0.073 0.000 0.811 374 A HN 0.412 nan 8.150 nan 0.000 0.451 375 T N -0.244 114.274 114.554 -0.061 0.000 3.035 375 T HA 0.056 4.406 4.350 0.000 0.000 0.268 375 T C 1.568 176.240 174.700 -0.047 0.000 1.109 375 T CA 1.298 63.370 62.100 -0.047 0.000 1.119 375 T CB -0.253 68.595 68.868 -0.033 0.000 0.900 375 T HN 0.519 nan 8.240 nan 0.000 0.503 376 I N -0.182 120.359 120.570 -0.048 0.000 2.927 376 I HA 0.120 4.290 4.170 0.000 0.000 0.268 376 I C 1.924 178.035 176.117 -0.010 0.000 1.153 376 I CA 0.521 61.804 61.300 -0.027 0.000 1.459 376 I CB -0.110 37.880 38.000 -0.017 0.000 1.149 376 I HN 0.140 nan 8.210 nan 0.000 0.443 377 L N 0.851 122.044 121.223 -0.049 0.000 2.109 377 L HA 0.014 4.354 4.340 0.000 0.000 0.207 377 L C 0.962 177.905 176.870 0.123 0.000 1.086 377 L CA 0.961 55.795 54.840 -0.010 0.000 0.760 377 L CB 0.017 41.848 42.059 -0.380 0.000 0.910 377 L HN 0.111 nan 8.230 nan 0.000 0.437 378 I N 1.133 121.707 120.570 0.008 0.000 2.287 378 I HA 0.195 4.365 4.170 0.000 0.000 0.290 378 I C -2.139 173.873 176.117 -0.176 0.000 1.069 378 I CA -2.028 59.269 61.300 -0.005 0.000 1.237 378 I CB 0.718 38.738 38.000 0.033 0.000 1.418 378 I HN -0.212 nan 8.210 nan 0.000 0.481 379 P HA 0.045 nan 4.420 nan 0.000 0.264 379 P C -2.076 175.030 177.300 -0.324 0.000 1.183 379 P CA -0.834 62.026 63.100 -0.401 0.000 0.763 379 P CB 0.128 31.378 31.700 -0.750 0.000 0.807 380 P HA -0.132 nan 4.420 nan 0.000 0.231 380 P C 0.551 177.805 177.300 -0.076 0.000 1.158 380 P CA 1.264 64.308 63.100 -0.094 0.000 0.763 380 P CB -0.464 31.211 31.700 -0.042 0.000 0.805 381 H N -2.784 116.201 119.070 -0.141 0.000 2.517 381 H HA 0.542 5.098 4.556 0.000 0.000 0.282 381 H C 1.075 176.316 175.328 -0.145 0.000 1.023 381 H CA 0.274 56.246 56.048 -0.127 0.000 1.169 381 H CB -0.167 29.519 29.762 -0.126 0.000 1.454 381 H HN -0.038 nan 8.280 nan 0.000 0.556 382 A N 0.408 122.951 122.820 -0.461 0.000 2.427 382 A HA 0.251 4.571 4.320 0.000 0.000 0.225 382 A C 0.826 178.324 177.584 -0.143 0.000 1.257 382 A CA -0.578 51.241 52.037 -0.363 0.000 0.985 382 A CB 0.246 18.882 19.000 -0.607 0.000 1.136 382 A HN 0.266 nan 8.150 nan 0.000 0.538 383 R N 0.615 121.041 120.500 -0.123 0.000 2.484 383 R HA 0.262 4.602 4.340 0.000 0.000 0.293 383 R C -0.124 176.160 176.300 -0.026 0.000 1.023 383 R CA 0.129 56.197 56.100 -0.053 0.000 1.037 383 R CB 0.502 30.773 30.300 -0.048 0.000 0.951 383 R HN 0.548 nan 8.270 nan 0.000 0.418 384 I N 1.436 122.002 120.570 -0.006 0.000 3.156 384 I HA 0.282 4.452 4.170 0.000 0.000 0.306 384 I C 0.230 176.349 176.117 0.003 0.000 1.048 384 I CA 0.386 61.687 61.300 0.003 0.000 1.207 384 I CB 1.099 39.106 38.000 0.011 0.000 1.456 384 I HN 0.795 nan 8.210 nan 0.000 0.616 385 Q N 0.000 119.803 119.800 0.005 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 385 Q CA 0.000 nan 55.803 nan 0.000 1.022 385 Q CB 0.000 nan 28.738 nan 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481