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 3mlw_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKAGESLEI ScKGSGYTFT DHWIAWVRQV PGKGLEWMGM DATA SEQUENCE IPGDSDTRYS PSLQGRVTMS ADKTLSTAYL QLEASDTAMY YcARLHYSDF DATA SEQUENCE HMWGQGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.076 176.000 0.127 0.000 1.003 1 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 1 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 2 V N 2.155 122.154 119.914 0.143 0.000 2.599 2 V HA 0.164 4.284 4.120 0.001 0.000 0.300 2 V C 0.249 176.442 176.094 0.166 0.000 1.034 2 V CA 0.541 62.949 62.300 0.180 0.000 1.115 2 V CB 0.886 32.783 31.823 0.123 0.000 0.934 2 V HN 0.774 nan 8.190 nan 0.000 0.485 3 Q N 4.010 123.936 119.800 0.210 0.000 2.284 3 Q HA 0.604 4.944 4.340 0.001 0.000 0.269 3 Q C -1.785 174.332 176.000 0.194 0.000 1.026 3 Q CA -0.646 55.258 55.803 0.168 0.000 0.831 3 Q CB 2.088 30.904 28.738 0.131 0.000 1.322 3 Q HN 0.732 nan 8.270 nan 0.000 0.419 4 L N 3.845 125.160 121.223 0.153 0.000 2.342 4 L HA 0.633 4.974 4.340 0.001 0.000 0.276 4 L C -0.947 175.985 176.870 0.103 0.000 0.997 4 L CA -0.954 53.970 54.840 0.140 0.000 0.838 4 L CB 1.874 44.000 42.059 0.113 0.000 1.224 4 L HN 0.403 nan 8.230 nan 0.000 0.416 5 V N 4.507 124.471 119.914 0.082 0.000 2.444 5 V HA 0.448 4.568 4.120 0.001 0.000 0.294 5 V C -0.332 175.798 176.094 0.060 0.000 1.022 5 V CA -0.180 62.162 62.300 0.070 0.000 0.850 5 V CB 1.865 33.724 31.823 0.060 0.000 0.992 5 V HN 0.816 nan 8.190 nan 0.000 0.426 6 Q N 2.971 122.818 119.800 0.079 0.000 2.169 6 Q HA 0.366 4.707 4.340 0.001 0.000 0.234 6 Q C 1.093 177.143 176.000 0.084 0.000 0.980 6 Q CA 0.157 56.019 55.803 0.097 0.000 0.941 6 Q CB 1.772 30.590 28.738 0.133 0.000 1.199 6 Q HN 0.972 nan 8.270 nan 0.000 0.496 7 S N -0.853 114.904 115.700 0.094 0.000 2.470 7 S HA 0.252 4.723 4.470 0.001 0.000 0.222 7 S C 0.667 175.305 174.600 0.063 0.000 1.024 7 S CA 0.501 58.744 58.200 0.072 0.000 0.931 7 S CB 0.091 63.337 63.200 0.077 0.000 0.791 7 S HN 0.967 nan 8.310 nan 0.000 0.513 8 G N 0.554 109.394 108.800 0.066 0.000 2.617 8 G HA2 0.386 4.347 3.960 0.001 0.000 0.686 8 G HA3 0.386 4.347 3.960 0.001 0.000 0.686 8 G C -0.159 174.770 174.900 0.049 0.000 1.214 8 G CA -0.563 44.569 45.100 0.054 0.000 0.796 8 G HN 1.269 nan 8.290 nan 0.000 0.654 9 A N 0.907 123.754 122.820 0.044 0.000 2.609 9 A HA 0.459 4.780 4.320 0.001 0.000 0.232 9 A C 0.529 178.137 177.584 0.040 0.000 1.041 9 A CA 1.048 53.111 52.037 0.044 0.000 0.753 9 A CB 0.163 19.187 19.000 0.039 0.000 0.966 9 A HN 0.778 nan 8.150 nan 0.000 0.510 10 E N 1.352 121.578 120.200 0.043 0.000 2.246 10 E HA 0.451 4.801 4.350 0.001 0.000 0.266 10 E C -1.408 175.217 176.600 0.042 0.000 0.880 10 E CA -0.543 55.879 56.400 0.035 0.000 0.762 10 E CB 1.945 31.658 29.700 0.023 0.000 1.180 10 E HN 0.334 nan 8.360 nan 0.000 0.416 11 V N 3.808 123.747 119.914 0.041 0.000 2.398 11 V HA 0.483 4.604 4.120 0.001 0.000 0.286 11 V C 0.169 176.290 176.094 0.045 0.000 1.026 11 V CA -0.609 61.721 62.300 0.050 0.000 0.868 11 V CB 1.382 33.237 31.823 0.054 0.000 0.982 11 V HN 0.426 nan 8.190 nan 0.000 0.443 12 K N 3.256 123.685 120.400 0.048 0.000 2.469 12 K HA 0.657 4.978 4.320 0.001 0.000 0.268 12 K C -1.111 175.512 176.600 0.037 0.000 1.027 12 K CA -0.972 55.335 56.287 0.033 0.000 0.893 12 K CB 2.921 35.430 32.500 0.016 0.000 1.460 12 K HN 0.477 nan 8.250 nan 0.000 0.449 13 K N 0.446 120.858 120.400 0.020 0.000 2.221 13 K HA 0.563 4.884 4.320 0.001 0.000 0.243 13 K C -0.546 176.048 176.600 -0.009 0.000 0.968 13 K CA -0.894 55.399 56.287 0.010 0.000 0.846 13 K CB 1.951 34.456 32.500 0.008 0.000 1.141 13 K HN 0.715 nan 8.250 nan 0.000 0.434 14 A N 0.469 123.275 122.820 -0.024 0.000 2.520 14 A HA 0.406 4.726 4.320 0.001 0.000 0.245 14 A C 1.078 178.644 177.584 -0.030 0.000 1.072 14 A CA 1.186 53.204 52.037 -0.032 0.000 0.761 14 A CB -0.729 18.243 19.000 -0.047 0.000 1.004 14 A HN 0.935 nan 8.150 nan 0.000 0.499 15 G N 1.717 110.499 108.800 -0.031 0.000 2.238 15 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 15 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 15 G C 0.031 174.912 174.900 -0.030 0.000 0.996 15 G CA 0.227 45.308 45.100 -0.031 0.000 0.632 15 G HN 0.836 nan 8.290 nan 0.000 0.503 16 E N 1.007 121.190 120.200 -0.027 0.000 2.343 16 E HA 0.514 4.865 4.350 0.001 0.000 0.269 16 E C 0.123 176.701 176.600 -0.037 0.000 1.047 16 E CA 0.118 56.501 56.400 -0.027 0.000 0.874 16 E CB 1.467 31.156 29.700 -0.019 0.000 1.033 16 E HN 0.138 nan 8.360 nan 0.000 0.409 17 S N 1.490 117.166 115.700 -0.040 0.000 2.617 17 S HA 0.476 4.947 4.470 0.001 0.000 0.269 17 S C -0.860 173.707 174.600 -0.055 0.000 1.292 17 S CA -0.605 57.563 58.200 -0.053 0.000 1.010 17 S CB 0.453 63.620 63.200 -0.053 0.000 0.944 17 S HN 0.359 nan 8.310 nan 0.000 0.536 18 L N 2.685 123.863 121.223 -0.075 0.000 2.518 18 L HA 0.695 5.036 4.340 0.001 0.000 0.257 18 L C -1.436 175.373 176.870 -0.101 0.000 0.980 18 L CA -0.276 54.516 54.840 -0.079 0.000 0.837 18 L CB 2.080 44.088 42.059 -0.085 0.000 1.410 18 L HN 0.726 nan 8.230 nan 0.000 0.410 19 E N 3.972 124.124 120.200 -0.080 0.000 2.293 19 E HA 0.593 4.944 4.350 0.001 0.000 0.270 19 E C -1.777 174.797 176.600 -0.044 0.000 0.879 19 E CA -0.582 55.778 56.400 -0.067 0.000 0.756 19 E CB 2.006 31.688 29.700 -0.029 0.000 1.208 19 E HN 0.703 nan 8.360 nan 0.000 0.428 20 I N -0.052 120.466 120.570 -0.086 0.000 2.892 20 I HA 0.690 4.861 4.170 0.001 0.000 0.306 20 I C -0.237 175.908 176.117 0.047 0.000 1.078 20 I CA -0.859 60.424 61.300 -0.029 0.000 1.032 20 I CB 2.188 40.135 38.000 -0.088 0.000 1.229 20 I HN 0.529 nan 8.210 nan 0.000 0.435 21 S N 2.570 118.339 115.700 0.115 0.000 2.677 21 S HA 0.800 5.271 4.470 0.001 0.000 0.304 21 S C -0.876 173.826 174.600 0.170 0.000 1.108 21 S CA -0.720 57.483 58.200 0.005 0.000 0.944 21 S CB 1.810 64.922 63.200 -0.147 0.000 1.127 21 S HN 1.138 nan 8.310 nan 0.000 0.511 22 c N 1.810 120.428 118.600 0.031 0.000 2.789 22 c HA 0.635 5.205 4.570 0.001 0.000 0.367 22 c C -1.049 173.015 174.090 -0.043 0.000 1.062 22 c CA -0.476 55.871 56.329 0.030 0.000 1.297 22 c CB 0.015 42.486 42.510 -0.065 0.000 1.794 22 c HN 1.067 nan 8.230 nan 0.000 0.474 23 K N 4.313 124.683 120.400 -0.050 0.000 2.316 23 K HA 0.588 4.909 4.320 0.001 0.000 0.267 23 K C 0.380 176.968 176.600 -0.020 0.000 1.025 23 K CA -0.072 56.135 56.287 -0.133 0.000 0.896 23 K CB 1.135 33.559 32.500 -0.128 0.000 1.124 23 K HN 0.955 nan 8.250 nan 0.000 0.451 24 G N 1.916 110.719 108.800 0.005 0.000 2.395 24 G HA2 0.392 4.353 3.960 0.001 0.000 0.283 24 G HA3 0.392 4.353 3.960 0.001 0.000 0.283 24 G C -0.751 174.196 174.900 0.079 0.000 1.178 24 G CA -0.412 44.862 45.100 0.291 0.000 0.837 24 G HN 0.648 nan 8.290 nan 0.000 0.518 25 S N -0.347 115.455 115.700 0.169 0.000 2.638 25 S HA 0.698 5.169 4.470 0.001 0.000 0.274 25 S C 0.562 175.279 174.600 0.194 0.000 1.157 25 S CA 0.009 58.259 58.200 0.085 0.000 0.826 25 S CB 1.529 64.755 63.200 0.044 0.000 1.139 25 S HN 2.338 nan 8.310 nan 0.000 0.474 26 G N 0.172 109.050 108.800 0.129 0.000 2.179 26 G HA2 -0.151 3.810 3.960 0.001 0.000 0.257 26 G HA3 -0.151 3.810 3.960 0.001 0.000 0.257 26 G C -0.317 174.749 174.900 0.277 0.000 1.010 26 G CA 1.192 46.392 45.100 0.168 0.000 0.736 26 G HN 2.054 nan 8.290 nan 0.000 0.513 27 Y N -3.359 116.999 120.300 0.096 0.000 2.725 27 Y HA 0.672 5.223 4.550 0.001 0.000 0.333 27 Y C -0.037 175.918 175.900 0.092 0.000 1.242 27 Y CA -0.804 57.351 58.100 0.092 0.000 1.059 27 Y CB 0.311 38.839 38.460 0.114 0.000 1.306 27 Y HN 0.146 nan 8.280 nan 0.000 0.454 28 T N 3.540 118.093 114.554 -0.001 0.000 2.987 28 T HA 0.080 4.431 4.350 0.001 0.000 0.288 28 T C 0.456 174.938 174.700 -0.364 0.000 0.981 28 T CA -0.054 61.960 62.100 -0.143 0.000 1.031 28 T CB -0.522 68.317 68.868 -0.049 0.000 0.976 28 T HN 0.615 nan 8.240 nan 0.000 0.612 29 F N 3.221 122.736 119.950 -0.724 0.000 2.192 29 F HA -0.166 4.361 4.527 0.000 0.000 0.301 29 F C 2.385 178.034 175.800 -0.251 0.000 1.079 29 F CA 1.407 58.986 58.000 -0.702 0.000 1.303 29 F CB -0.075 38.657 39.000 -0.447 0.000 1.024 29 F HN 0.476 nan 8.300 nan 0.000 0.494 30 T N -0.993 113.476 114.554 -0.141 0.000 3.194 30 T HA -0.037 4.314 4.350 0.001 0.000 0.251 30 T C 1.267 175.809 174.700 -0.263 0.000 1.132 30 T CA 0.977 62.974 62.100 -0.173 0.000 1.028 30 T CB -0.524 68.308 68.868 -0.059 0.000 0.976 30 T HN 0.243 nan 8.240 nan 0.000 0.535 31 D N 0.168 120.385 120.400 -0.305 0.000 2.162 31 D HA 0.069 4.709 4.640 0.001 0.000 0.205 31 D C 0.457 176.388 176.300 -0.615 0.000 0.964 31 D CA 0.940 54.647 54.000 -0.488 0.000 0.847 31 D CB 0.127 40.535 40.800 -0.653 0.000 0.988 31 D HN 0.488 nan 8.370 nan 0.000 0.480 32 H N -1.095 117.913 119.070 -0.104 0.000 2.572 32 H HA 0.166 4.723 4.556 0.002 0.000 0.359 32 H C -0.321 174.943 175.328 -0.107 0.000 1.134 32 H CA -0.948 55.058 56.048 -0.070 0.000 1.187 32 H CB 0.270 30.032 29.762 0.001 0.000 1.597 32 H HN -0.047 nan 8.280 nan 0.000 0.524 33 W N 1.988 123.323 121.300 0.058 0.000 2.293 33 W HA 0.091 4.752 4.660 0.001 0.000 0.342 33 W C 0.173 176.704 176.519 0.020 0.000 1.274 33 W CA 0.212 57.573 57.345 0.026 0.000 1.290 33 W CB -0.001 29.498 29.460 0.064 0.000 1.176 33 W HN 0.325 nan 8.180 nan 0.000 0.570 34 I N 2.917 123.636 120.570 0.249 0.000 2.474 34 I HA 0.546 4.717 4.170 0.001 0.000 0.294 34 I C 0.271 176.457 176.117 0.114 0.000 1.005 34 I CA -0.562 60.798 61.300 0.099 0.000 1.113 34 I CB 1.428 39.403 38.000 -0.041 0.000 1.289 34 I HN 0.458 nan 8.210 nan 0.000 0.436 35 A N 4.936 127.738 122.820 -0.031 0.000 2.354 35 A HA 0.845 5.166 4.320 0.001 0.000 0.321 35 A C -1.915 175.433 177.584 -0.393 0.000 1.125 35 A CA -0.464 51.543 52.037 -0.050 0.000 0.799 35 A CB 0.778 19.851 19.000 0.122 0.000 1.293 35 A HN 0.662 nan 8.150 nan 0.000 0.452 36 W N 0.438 121.673 121.300 -0.108 0.000 2.656 36 W HA 0.574 5.234 4.660 -0.001 0.000 0.327 36 W C -0.916 175.567 176.519 -0.061 0.000 1.041 36 W CA -0.457 56.853 57.345 -0.057 0.000 1.229 36 W CB 2.278 31.732 29.460 -0.009 0.000 1.397 36 W HN 0.461 nan 8.180 nan 0.000 0.479 37 V N 3.573 123.667 119.914 0.300 0.000 2.540 37 V HA 0.563 4.684 4.120 0.001 0.000 0.302 37 V C -0.292 176.007 176.094 0.343 0.000 1.035 37 V CA -1.307 61.161 62.300 0.279 0.000 0.873 37 V CB 1.609 33.592 31.823 0.268 0.000 0.992 37 V HN 0.553 nan 8.190 nan 0.000 0.428 38 R N 3.220 123.842 120.500 0.204 0.000 2.589 38 R HA 0.688 5.029 4.340 0.001 0.000 0.293 38 R C -0.908 175.381 176.300 -0.018 0.000 0.963 38 R CA -0.568 55.504 56.100 -0.047 0.000 0.905 38 R CB 1.759 32.037 30.300 -0.036 0.000 1.144 38 R HN 0.824 nan 8.270 nan 0.000 0.459 39 Q N 3.864 123.589 119.800 -0.125 0.000 2.350 39 Q HA 0.247 4.587 4.340 0.001 0.000 0.255 39 Q C -1.530 174.423 176.000 -0.078 0.000 0.951 39 Q CA -0.691 55.100 55.803 -0.019 0.000 0.751 39 Q CB 2.047 30.852 28.738 0.112 0.000 1.296 39 Q HN 0.481 nan 8.270 nan 0.000 0.453 40 V N 5.434 125.317 119.914 -0.051 0.000 2.637 40 V HA 0.192 4.313 4.120 0.001 0.000 0.296 40 V C -2.007 174.085 176.094 -0.004 0.000 1.046 40 V CA -1.193 61.085 62.300 -0.037 0.000 1.066 40 V CB 0.639 32.453 31.823 -0.015 0.000 0.968 40 V HN 0.776 nan 8.190 nan 0.000 0.483 41 P HA 0.039 nan 4.420 nan 0.000 0.257 41 P C 1.031 178.348 177.300 0.030 0.000 1.162 41 P CA 1.928 65.042 63.100 0.024 0.000 0.762 41 P CB 0.113 31.835 31.700 0.036 0.000 0.753 42 G N 2.288 111.107 108.800 0.032 0.000 2.304 42 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 42 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 42 G C 0.387 175.303 174.900 0.026 0.000 1.014 42 G CA 0.057 45.176 45.100 0.032 0.000 0.619 42 G HN 0.503 nan 8.290 nan 0.000 0.525 43 K N 0.916 121.330 120.400 0.024 0.000 2.399 43 K HA 0.638 4.959 4.320 0.001 0.000 0.247 43 K C 1.040 177.656 176.600 0.026 0.000 1.036 43 K CA 0.047 56.347 56.287 0.023 0.000 0.977 43 K CB 0.341 32.853 32.500 0.020 0.000 1.272 43 K HN 0.363 nan 8.250 nan 0.000 0.501 44 G N -0.060 108.757 108.800 0.029 0.000 2.568 44 G HA2 0.485 4.446 3.960 0.001 0.000 0.293 44 G HA3 0.485 4.446 3.960 0.001 0.000 0.293 44 G C -0.517 174.415 174.900 0.052 0.000 1.347 44 G CA -0.852 44.269 45.100 0.033 0.000 1.039 44 G HN 0.291 nan 8.290 nan 0.000 0.523 45 L N 0.004 121.264 121.223 0.062 0.000 2.349 45 L HA 0.422 4.762 4.340 0.001 0.000 0.275 45 L C 0.196 177.141 176.870 0.124 0.000 1.115 45 L CA -0.143 54.759 54.840 0.103 0.000 0.820 45 L CB 1.341 43.462 42.059 0.104 0.000 1.135 45 L HN 0.582 nan 8.230 nan 0.000 0.445 46 E N 2.219 122.509 120.200 0.151 0.000 2.224 46 E HA 0.163 4.514 4.350 0.001 0.000 0.265 46 E C -1.541 175.207 176.600 0.246 0.000 0.878 46 E CA -0.794 55.713 56.400 0.178 0.000 0.759 46 E CB 1.173 30.952 29.700 0.131 0.000 1.164 46 E HN 0.429 nan 8.360 nan 0.000 0.414 47 W N 6.626 127.975 121.300 0.081 0.000 2.368 47 W HA 0.132 4.792 4.660 -0.000 0.000 0.316 47 W C 0.215 176.808 176.519 0.122 0.000 1.375 47 W CA 0.143 57.537 57.345 0.081 0.000 1.261 47 W CB 0.603 30.099 29.460 0.059 0.000 1.298 47 W HN 0.730 nan 8.180 nan 0.000 0.539 48 M N 4.933 124.328 119.600 -0.341 0.000 2.516 48 M HA 0.257 4.738 4.480 0.001 0.000 0.259 48 M C 1.122 177.019 176.300 -0.672 0.000 1.146 48 M CA 1.053 56.172 55.300 -0.301 0.000 1.122 48 M CB -0.032 32.552 32.600 -0.028 0.000 1.341 48 M HN 0.658 nan 8.290 nan 0.000 0.478 49 G N 1.582 109.423 108.800 -1.598 0.000 2.316 49 G HA2 0.068 4.029 3.960 0.001 0.000 0.349 49 G HA3 0.068 4.029 3.960 0.001 0.000 0.349 49 G C -1.190 173.412 174.900 -0.497 0.000 1.274 49 G CA -0.463 43.779 45.100 -1.430 0.000 1.018 49 G HN 0.292 nan 8.290 nan 0.000 0.486 50 M N -1.607 117.943 119.600 -0.083 0.000 2.644 50 M HA 0.860 5.341 4.480 0.001 0.000 0.273 50 M C -1.174 175.316 176.300 0.317 0.000 1.253 50 M CA -1.070 54.367 55.300 0.229 0.000 0.852 50 M CB 2.148 34.966 32.600 0.364 0.000 1.708 50 M HN 0.860 nan 8.290 nan 0.000 0.471 51 I N -0.162 120.674 120.570 0.442 0.000 4.092 51 I HA 0.664 4.835 4.170 0.001 0.000 0.245 51 I C -2.404 173.830 176.117 0.195 0.000 1.044 51 I CA -1.955 59.532 61.300 0.311 0.000 1.433 51 I CB 2.472 40.628 38.000 0.260 0.000 1.312 51 I HN 0.619 nan 8.210 nan 0.000 0.417 52 P HA 0.204 nan 4.420 nan 0.000 0.501 52 P C 0.987 178.216 177.300 -0.117 0.000 1.067 52 P CA 0.587 63.612 63.100 -0.124 0.000 2.185 52 P CB 1.109 32.642 31.700 -0.277 0.000 1.236 53 G N 1.971 110.640 108.800 -0.219 0.000 2.545 53 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 53 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 53 G C 0.780 175.609 174.900 -0.118 0.000 1.218 53 G CA 1.925 46.922 45.100 -0.173 0.000 0.787 53 G HN 0.354 nan 8.290 nan 0.000 0.571 54 D N -2.473 117.843 120.400 -0.142 0.000 2.540 54 D HA 0.198 4.839 4.640 0.001 0.000 0.229 54 D C 0.827 177.088 176.300 -0.066 0.000 1.250 54 D CA 0.589 54.536 54.000 -0.088 0.000 0.817 54 D CB -0.120 40.628 40.800 -0.086 0.000 1.060 54 D HN 0.194 nan 8.370 nan 0.000 0.508 55 S N -0.051 115.604 115.700 -0.075 0.000 3.561 55 S HA -0.239 4.231 4.470 0.001 0.000 0.318 55 S C -0.159 174.430 174.600 -0.019 0.000 1.181 55 S CA 0.612 58.798 58.200 -0.023 0.000 0.916 55 S CB -1.731 61.482 63.200 0.021 0.000 0.966 55 S HN 0.566 nan 8.310 nan 0.000 0.550 56 D N 1.781 122.143 120.400 -0.064 0.000 2.382 56 D HA 0.498 5.139 4.640 0.001 0.000 0.245 56 D C 0.461 176.804 176.300 0.072 0.000 1.120 56 D CA 1.234 55.234 54.000 0.001 0.000 0.890 56 D CB 1.219 42.026 40.800 0.011 0.000 1.201 56 D HN 0.547 nan 8.370 nan 0.000 0.433 57 T N 0.723 115.308 114.554 0.052 0.000 2.907 57 T HA 0.655 5.006 4.350 0.001 0.000 0.292 57 T C -0.412 174.210 174.700 -0.130 0.000 1.043 57 T CA -1.111 60.952 62.100 -0.060 0.000 1.003 57 T CB 1.699 70.332 68.868 -0.391 0.000 1.084 57 T HN 0.387 nan 8.240 nan 0.000 0.483 58 R N 1.455 121.850 120.500 -0.176 0.000 2.502 58 R HA 0.535 4.876 4.340 0.001 0.000 0.300 58 R C -1.814 174.354 176.300 -0.220 0.000 0.984 58 R CA -0.720 55.309 56.100 -0.118 0.000 0.882 58 R CB 1.078 31.423 30.300 0.075 0.000 1.180 58 R HN 0.699 nan 8.270 nan 0.000 0.444 59 Y N 1.514 121.833 120.300 0.032 0.000 2.342 59 Y HA 0.267 4.818 4.550 0.001 0.000 0.334 59 Y C 0.683 176.557 175.900 -0.044 0.000 1.067 59 Y CA -0.516 57.539 58.100 -0.074 0.000 1.128 59 Y CB 2.054 40.495 38.460 -0.031 0.000 1.200 59 Y HN 0.538 nan 8.280 nan 0.000 0.464 60 S N 4.280 119.976 115.700 -0.007 0.000 2.573 60 S HA -0.010 4.461 4.470 0.001 0.000 0.297 60 S C -1.526 173.168 174.600 0.157 0.000 1.280 60 S CA -0.902 57.374 58.200 0.126 0.000 1.061 60 S CB 0.485 63.713 63.200 0.046 0.000 0.812 60 S HN 0.506 nan 8.310 nan 0.000 0.500 61 P HA -0.065 nan 4.420 nan 0.000 0.218 61 P C 0.883 178.234 177.300 0.085 0.000 1.146 61 P CA 1.172 64.349 63.100 0.128 0.000 0.813 61 P CB -0.062 31.711 31.700 0.122 0.000 0.778 62 S N -2.126 113.622 115.700 0.080 0.000 2.583 62 S HA 0.176 4.647 4.470 0.001 0.000 0.239 62 S C 0.398 175.009 174.600 0.019 0.000 0.966 62 S CA -0.405 57.824 58.200 0.048 0.000 0.973 62 S CB -0.889 62.344 63.200 0.055 0.000 0.794 62 S HN 0.005 nan 8.310 nan 0.000 0.463 63 L N 2.346 123.569 121.223 0.000 0.000 2.295 63 L HA 0.272 4.612 4.340 0.001 0.000 0.288 63 L C 1.307 178.123 176.870 -0.090 0.000 1.079 63 L CA -0.286 54.516 54.840 -0.064 0.000 0.830 63 L CB 0.810 42.793 42.059 -0.127 0.000 1.200 63 L HN 0.370 nan 8.230 nan 0.000 0.438 64 Q N 2.758 122.513 119.800 -0.074 0.000 2.376 64 Q HA -0.131 4.210 4.340 0.001 0.000 0.211 64 Q C 1.442 177.389 176.000 -0.090 0.000 0.986 64 Q CA 1.053 56.818 55.803 -0.064 0.000 0.886 64 Q CB 0.036 28.744 28.738 -0.050 0.000 0.927 64 Q HN 1.059 nan 8.270 nan 0.000 0.457 65 G N -0.131 108.579 108.800 -0.150 0.000 2.163 65 G HA2 -0.269 3.692 3.960 0.001 0.000 0.213 65 G HA3 -0.269 3.692 3.960 0.001 0.000 0.213 65 G C 0.664 175.473 174.900 -0.153 0.000 0.991 65 G CA 0.218 45.216 45.100 -0.170 0.000 0.653 65 G HN 0.298 nan 8.290 nan 0.000 0.518 66 R N -0.611 119.804 120.500 -0.142 0.000 2.173 66 R HA 0.395 4.736 4.340 0.001 0.000 0.208 66 R C 1.214 177.417 176.300 -0.161 0.000 1.035 66 R CA 1.044 57.070 56.100 -0.125 0.000 1.004 66 R CB 0.557 30.799 30.300 -0.096 0.000 0.917 66 R HN 0.681 nan 8.270 nan 0.000 0.462 67 V N 1.243 121.028 119.914 -0.214 0.000 2.513 67 V HA 0.533 4.654 4.120 0.001 0.000 0.299 67 V C -0.446 175.436 176.094 -0.353 0.000 1.035 67 V CA -0.274 61.876 62.300 -0.250 0.000 0.889 67 V CB 1.722 33.411 31.823 -0.224 0.000 0.988 67 V HN 0.326 nan 8.190 nan 0.000 0.440 68 T N 3.743 118.147 114.554 -0.251 0.000 2.804 68 T HA 0.762 5.113 4.350 0.001 0.000 0.290 68 T C -0.649 174.071 174.700 0.033 0.000 1.099 68 T CA -0.992 61.026 62.100 -0.137 0.000 1.011 68 T CB 1.922 70.757 68.868 -0.055 0.000 1.291 68 T HN 0.726 nan 8.240 nan 0.000 0.523 69 M N 1.522 121.271 119.600 0.249 0.000 2.501 69 M HA 0.657 5.138 4.480 0.001 0.000 0.293 69 M C -0.846 175.583 176.300 0.214 0.000 1.192 69 M CA -0.595 54.830 55.300 0.208 0.000 0.886 69 M CB 2.675 35.457 32.600 0.303 0.000 1.710 69 M HN 1.065 nan 8.290 nan 0.000 0.457 70 S N 1.163 117.014 115.700 0.251 0.000 2.607 70 S HA 0.984 5.455 4.470 0.001 0.000 0.273 70 S C -1.539 173.280 174.600 0.365 0.000 1.148 70 S CA -0.823 57.525 58.200 0.248 0.000 0.833 70 S CB 2.297 65.590 63.200 0.155 0.000 1.130 70 S HN 0.955 nan 8.310 nan 0.000 0.470 71 A N 1.004 124.003 122.820 0.299 0.000 2.408 71 A HA 0.664 4.984 4.320 0.001 0.000 0.295 71 A C -1.643 176.099 177.584 0.264 0.000 1.040 71 A CA -0.506 51.731 52.037 0.333 0.000 0.707 71 A CB 1.470 20.640 19.000 0.284 0.000 1.235 71 A HN 0.778 nan 8.150 nan 0.000 0.418 72 D N 2.207 122.777 120.400 0.284 0.000 2.359 72 D HA 0.297 4.938 4.640 0.001 0.000 0.230 72 D C 0.908 177.267 176.300 0.098 0.000 1.118 72 D CA -0.183 53.918 54.000 0.168 0.000 0.844 72 D CB 1.103 42.013 40.800 0.183 0.000 1.059 72 D HN 0.497 nan 8.370 nan 0.000 0.493 73 K N 1.349 121.804 120.400 0.091 0.000 2.211 73 K HA -0.099 4.222 4.320 0.001 0.000 0.204 73 K C 1.606 178.209 176.600 0.005 0.000 1.047 73 K CA 1.133 57.460 56.287 0.067 0.000 0.935 73 K CB 0.131 32.661 32.500 0.049 0.000 0.728 73 K HN 0.385 nan 8.250 nan 0.000 0.452 74 T N 1.386 115.940 114.554 0.000 0.000 2.701 74 T HA -0.085 4.265 4.350 0.001 0.000 0.263 74 T C 1.360 176.030 174.700 -0.050 0.000 1.040 74 T CA 1.021 63.110 62.100 -0.018 0.000 1.147 74 T CB -0.018 68.846 68.868 -0.005 0.000 0.865 74 T HN 0.002 nan 8.240 nan 0.000 0.426 75 L N 1.028 122.215 121.223 -0.060 0.000 2.607 75 L HA 0.385 4.726 4.340 0.001 0.000 0.228 75 L C 0.866 177.586 176.870 -0.249 0.000 1.123 75 L CA 0.282 55.062 54.840 -0.099 0.000 0.890 75 L CB -0.709 41.332 42.059 -0.030 0.000 1.103 75 L HN 0.123 nan 8.230 nan 0.000 0.468 76 S N 0.043 115.535 115.700 -0.348 0.000 3.550 76 S HA -0.165 4.305 4.470 0.001 0.000 0.372 76 S C 0.436 174.184 174.600 -1.421 0.000 0.966 76 S CA 0.917 58.588 58.200 -0.881 0.000 1.229 76 S CB -1.513 61.285 63.200 -0.671 0.000 0.917 76 S HN 0.523 nan 8.310 nan 0.000 0.496 77 T N 1.040 115.119 114.554 -0.791 0.000 2.900 77 T HA 0.776 5.127 4.350 0.001 0.000 0.295 77 T C -0.128 174.431 174.700 -0.235 0.000 1.044 77 T CA -0.033 61.738 62.100 -0.549 0.000 0.995 77 T CB 2.046 70.670 68.868 -0.407 0.000 1.072 77 T HN 0.565 nan 8.240 nan 0.000 0.473 78 A N 1.868 124.610 122.820 -0.131 0.000 2.355 78 A HA 0.848 5.169 4.320 0.001 0.000 0.324 78 A C -1.757 175.820 177.584 -0.011 0.000 1.117 78 A CA -0.684 51.442 52.037 0.149 0.000 0.785 78 A CB 0.807 20.053 19.000 0.410 0.000 1.254 78 A HN 0.803 nan 8.150 nan 0.000 0.453 79 Y N 0.659 121.179 120.300 0.366 0.000 2.409 79 Y HA 0.545 5.096 4.550 0.002 0.000 0.343 79 Y C -0.359 175.436 175.900 -0.174 0.000 0.973 79 Y CA -0.782 57.395 58.100 0.129 0.000 1.064 79 Y CB 2.062 40.544 38.460 0.037 0.000 1.207 79 Y HN 0.568 nan 8.280 nan 0.000 0.452 80 L N 3.996 124.897 121.223 -0.538 0.000 2.272 80 L HA 0.487 4.827 4.340 0.001 0.000 0.289 80 L C -0.938 175.677 176.870 -0.425 0.000 1.032 80 L CA -0.499 53.838 54.840 -0.838 0.000 0.810 80 L CB 1.105 42.207 42.059 -1.595 0.000 1.205 80 L HN 0.655 nan 8.230 nan 0.000 0.422 81 Q N 5.848 125.470 119.800 -0.296 0.000 2.330 81 Q HA 0.757 5.098 4.340 0.001 0.000 0.269 81 Q C -1.578 174.300 176.000 -0.204 0.000 1.022 81 Q CA -0.495 55.190 55.803 -0.196 0.000 0.796 81 Q CB 2.475 31.143 28.738 -0.117 0.000 1.271 81 Q HN 0.604 nan 8.270 nan 0.000 0.450 82 L N 1.831 123.023 121.223 -0.051 0.000 2.506 82 L HA 0.495 4.835 4.340 0.001 0.000 0.257 82 L C -0.690 176.160 176.870 -0.034 0.000 0.964 82 L CA -0.708 54.105 54.840 -0.044 0.000 0.836 82 L CB 2.499 44.536 42.059 -0.036 0.000 1.384 82 L HN 0.695 nan 8.230 nan 0.000 0.410 83 E N 1.386 121.570 120.200 -0.026 0.000 2.393 83 E HA 0.659 5.010 4.350 0.001 0.000 0.265 83 E C 0.313 176.904 176.600 -0.015 0.000 0.941 83 E CA -0.444 55.941 56.400 -0.025 0.000 0.801 83 E CB 1.982 31.665 29.700 -0.029 0.000 1.313 83 E HN 0.520 nan 8.360 nan 0.000 0.435 84 A N 1.090 123.894 122.820 -0.025 0.000 1.917 84 A HA -0.219 4.102 4.320 0.001 0.000 0.219 84 A C 2.079 179.660 177.584 -0.005 0.000 1.182 84 A CA 2.391 54.414 52.037 -0.024 0.000 0.633 84 A CB -1.128 17.842 19.000 -0.051 0.000 0.819 84 A HN 0.660 nan 8.150 nan 0.000 0.448 85 S N -0.772 114.926 115.700 -0.004 0.000 2.650 85 S HA 0.012 4.482 4.470 0.001 0.000 0.219 85 S C 0.572 175.194 174.600 0.037 0.000 0.960 85 S CA 0.665 58.870 58.200 0.008 0.000 0.925 85 S CB -0.138 63.062 63.200 0.001 0.000 0.775 85 S HN 0.462 nan 8.310 nan 0.000 0.525 86 D N 2.085 122.517 120.400 0.052 0.000 2.349 86 D HA 0.052 4.692 4.640 0.001 0.000 0.224 86 D C -0.088 176.314 176.300 0.171 0.000 1.029 86 D CA 0.461 54.532 54.000 0.118 0.000 0.879 86 D CB -0.103 40.742 40.800 0.075 0.000 0.906 86 D HN 0.324 nan 8.370 nan 0.000 0.528 87 T N 1.415 116.024 114.554 0.091 0.000 2.751 87 T HA 0.467 4.818 4.350 0.001 0.000 0.290 87 T C 0.189 174.901 174.700 0.021 0.000 0.919 87 T CA -0.027 62.120 62.100 0.079 0.000 1.136 87 T CB 0.729 69.629 68.868 0.054 0.000 0.875 87 T HN 0.107 nan 8.240 nan 0.000 0.532 88 A N 3.956 126.767 122.820 -0.016 0.000 2.511 88 A HA 0.721 5.041 4.320 0.001 0.000 0.293 88 A C -1.158 176.276 177.584 -0.249 0.000 1.098 88 A CA -1.010 50.899 52.037 -0.214 0.000 0.643 88 A CB 1.011 19.721 19.000 -0.483 0.000 1.302 88 A HN 0.654 nan 8.150 nan 0.000 0.446 89 M N 0.716 120.147 119.600 -0.281 0.000 2.180 89 M HA 0.633 5.114 4.480 0.001 0.000 0.358 89 M C -1.836 174.180 176.300 -0.473 0.000 1.233 89 M CA 0.285 55.412 55.300 -0.288 0.000 1.114 89 M CB 0.093 32.565 32.600 -0.212 0.000 1.594 89 M HN 0.461 nan 8.290 nan 0.000 0.467 90 Y N 4.849 125.054 120.300 -0.160 0.000 2.328 90 Y HA 0.466 5.017 4.550 0.003 0.000 0.333 90 Y C -1.328 174.536 175.900 -0.059 0.000 0.958 90 Y CA -0.478 57.627 58.100 0.007 0.000 1.167 90 Y CB 0.852 39.374 38.460 0.103 0.000 1.151 90 Y HN 0.561 nan 8.280 nan 0.000 0.470 91 Y N 1.868 122.386 120.300 0.362 0.000 2.419 91 Y HA 0.561 5.109 4.550 -0.003 0.000 0.328 91 Y C 0.434 176.342 175.900 0.012 0.000 1.162 91 Y CA -1.264 56.983 58.100 0.245 0.000 1.174 91 Y CB 1.166 39.840 38.460 0.356 0.000 1.228 91 Y HN 0.670 nan 8.280 nan 0.000 0.473 92 c N 0.597 119.120 118.600 -0.128 0.000 2.435 92 c HA 1.004 5.575 4.570 0.001 0.000 0.333 92 c C -0.276 173.487 174.090 -0.546 0.000 1.202 92 c CA -0.784 55.147 56.329 -0.665 0.000 1.830 92 c CB 0.257 42.114 42.510 -1.089 0.000 2.326 92 c HN 1.019 nan 8.230 nan 0.000 0.507 93 A N 3.075 125.481 122.820 -0.688 0.000 2.427 93 A HA 0.841 5.161 4.320 0.001 0.000 0.298 93 A C -0.497 176.951 177.584 -0.226 0.000 1.036 93 A CA -0.657 50.924 52.037 -0.760 0.000 0.701 93 A CB 1.049 19.042 19.000 -1.679 0.000 1.250 93 A HN 1.218 nan 8.150 nan 0.000 0.412 94 R N 1.464 121.931 120.500 -0.055 0.000 2.312 94 R HA 0.639 4.980 4.340 0.001 0.000 0.311 94 R C -1.029 175.348 176.300 0.128 0.000 1.004 94 R CA -0.478 55.671 56.100 0.083 0.000 0.902 94 R CB 0.803 31.122 30.300 0.031 0.000 1.073 94 R HN 0.452 nan 8.270 nan 0.000 0.457 95 L N 4.423 125.704 121.223 0.098 0.000 2.404 95 L HA 0.293 4.633 4.340 0.001 0.000 0.277 95 L C -1.361 175.468 176.870 -0.069 0.000 1.184 95 L CA 0.539 55.295 54.840 -0.141 0.000 1.013 95 L CB -1.082 40.898 42.059 -0.132 0.000 1.318 95 L HN 0.900 nan 8.230 nan 0.000 0.435 96 H N 2.630 121.567 119.070 -0.222 0.000 3.120 96 H HA 0.352 4.909 4.556 0.001 0.000 0.314 96 H C -2.293 172.996 175.328 -0.065 0.000 1.151 96 H CA -0.745 55.130 56.048 -0.288 0.000 1.404 96 H CB 0.483 29.780 29.762 -0.775 0.000 2.031 96 H HN 0.248 nan 8.280 nan 0.000 0.513 97 Y N 2.805 122.570 120.300 -0.891 0.000 2.492 97 Y HA 0.688 5.240 4.550 0.003 0.000 0.346 97 Y C -1.428 174.005 175.900 -0.778 0.000 0.997 97 Y CA -0.671 56.982 58.100 -0.746 0.000 1.025 97 Y CB 2.547 40.758 38.460 -0.415 0.000 1.263 97 Y HN 0.639 nan 8.280 nan 0.000 0.454 98 S N 3.648 118.597 115.700 -1.251 0.000 2.659 98 S HA 0.172 4.643 4.470 0.001 0.000 0.312 98 S C -0.698 173.180 174.600 -1.204 0.000 1.114 98 S CA -0.750 56.872 58.200 -0.963 0.000 1.063 98 S CB 0.392 63.352 63.200 -0.399 0.000 0.996 98 S HN 0.700 nan 8.310 nan 0.000 0.478 99 D N 1.710 121.511 120.400 -0.999 0.000 2.396 99 D HA -0.032 4.609 4.640 0.001 0.000 0.255 99 D C -0.148 175.991 176.300 -0.269 0.000 1.224 99 D CA -0.278 53.410 54.000 -0.519 0.000 0.894 99 D CB -0.779 39.873 40.800 -0.247 0.000 0.939 99 D HN 0.348 nan 8.370 nan 0.000 0.506 100 F N 1.535 121.518 119.950 0.056 0.000 2.246 100 F HA -0.130 4.399 4.527 0.003 0.000 0.283 100 F C 1.937 177.871 175.800 0.223 0.000 1.208 100 F CA 0.475 58.519 58.000 0.073 0.000 0.943 100 F CB -0.837 38.210 39.000 0.078 0.000 1.310 100 F HN 0.331 nan 8.300 nan 0.000 0.596 101 H N 1.018 120.199 119.070 0.186 0.000 2.355 101 H HA 0.032 4.590 4.556 0.003 0.000 0.303 101 H C 0.969 176.462 175.328 0.275 0.000 1.061 101 H CA 0.562 56.684 56.048 0.125 0.000 1.368 101 H CB 0.332 30.075 29.762 -0.033 0.000 1.412 101 H HN 0.321 nan 8.280 nan 0.000 0.523 102 M N 1.018 120.718 119.600 0.167 0.000 2.188 102 M HA 0.150 4.630 4.480 0.001 0.000 0.357 102 M C -1.586 174.791 176.300 0.128 0.000 1.204 102 M CA -0.009 55.357 55.300 0.111 0.000 1.095 102 M CB 0.739 33.390 32.600 0.086 0.000 1.604 102 M HN 0.154 nan 8.290 nan 0.000 0.464 103 W N 2.228 123.494 121.300 -0.057 0.000 2.864 103 W HA 0.743 5.406 4.660 0.005 0.000 0.343 103 W C 0.299 176.830 176.519 0.020 0.000 1.109 103 W CA -0.786 56.542 57.345 -0.029 0.000 1.192 103 W CB 1.378 30.788 29.460 -0.083 0.000 1.426 103 W HN 0.772 nan 8.180 nan 0.000 0.529 104 G N 0.347 109.302 108.800 0.258 0.000 2.547 104 G HA2 0.352 4.313 3.960 0.001 0.000 0.291 104 G HA3 0.352 4.313 3.960 0.001 0.000 0.291 104 G C -0.029 175.070 174.900 0.332 0.000 1.211 104 G CA -0.468 44.765 45.100 0.223 0.000 0.950 104 G HN 0.501 nan 8.290 nan 0.000 0.504 105 Q N -0.483 119.459 119.800 0.237 0.000 2.472 105 Q HA 0.366 4.707 4.340 0.001 0.000 0.208 105 Q C 1.141 177.283 176.000 0.237 0.000 0.958 105 Q CA 0.555 56.497 55.803 0.231 0.000 0.932 105 Q CB -0.055 28.766 28.738 0.139 0.000 1.007 105 Q HN 1.298 nan 8.270 nan 0.000 0.508 106 G N -0.636 108.261 108.800 0.163 0.000 2.712 106 G HA2 -0.101 3.860 3.960 0.001 0.000 0.686 106 G HA3 -0.101 3.860 3.960 0.001 0.000 0.686 106 G C -0.724 174.143 174.900 -0.054 0.000 1.181 106 G CA -0.552 44.423 45.100 -0.209 0.000 0.762 106 G HN 0.015 nan 8.290 nan 0.000 0.641 107 T N 1.461 116.001 114.554 -0.023 0.000 2.791 107 T HA 0.611 4.962 4.350 0.001 0.000 0.288 107 T C 0.496 175.233 174.700 0.062 0.000 0.999 107 T CA 0.466 62.604 62.100 0.062 0.000 0.952 107 T CB 1.419 70.367 68.868 0.134 0.000 0.938 107 T HN 1.099 nan 8.240 nan 0.000 0.444 108 T N 3.359 117.935 114.554 0.036 0.000 2.832 108 T HA 0.537 4.888 4.350 0.001 0.000 0.296 108 T C -0.517 174.235 174.700 0.087 0.000 0.968 108 T CA -0.355 61.770 62.100 0.042 0.000 1.107 108 T CB 0.145 69.025 68.868 0.019 0.000 0.916 108 T HN 0.311 nan 8.240 nan 0.000 0.517 109 V N 5.839 125.829 119.914 0.125 0.000 2.482 109 V HA 0.439 4.560 4.120 0.001 0.000 0.295 109 V C 0.065 176.227 176.094 0.114 0.000 1.026 109 V CA -0.836 61.547 62.300 0.138 0.000 0.856 109 V CB 2.080 34.039 31.823 0.226 0.000 1.001 109 V HN 1.055 nan 8.190 nan 0.000 0.424 110 T N 4.283 118.889 114.554 0.087 0.000 2.797 110 T HA 0.689 5.040 4.350 0.001 0.000 0.279 110 T C -0.476 174.271 174.700 0.078 0.000 0.991 110 T CA -0.528 61.623 62.100 0.085 0.000 0.979 110 T CB 1.807 70.727 68.868 0.087 0.000 0.943 110 T HN 0.337 nan 8.240 nan 0.000 0.444 111 V N 3.346 123.305 119.914 0.074 0.000 2.482 111 V HA 0.541 4.661 4.120 0.001 0.000 0.295 111 V C 0.012 176.136 176.094 0.050 0.000 1.026 111 V CA -0.974 61.358 62.300 0.053 0.000 0.856 111 V CB 1.725 33.567 31.823 0.032 0.000 1.001 111 V HN 1.057 nan 8.190 nan 0.000 0.424 112 S N 2.534 118.268 115.700 0.057 0.000 2.489 112 S HA 0.596 5.067 4.470 0.001 0.000 0.291 112 S C 0.252 174.801 174.600 -0.085 0.000 1.151 112 S CA -0.178 58.040 58.200 0.031 0.000 1.082 112 S CB 1.634 64.944 63.200 0.183 0.000 1.019 112 S HN 1.004 nan 8.310 nan 0.000 0.492 113 S N 0.984 116.573 115.700 -0.186 0.000 2.384 113 S HA 0.692 5.162 4.470 0.001 0.000 0.227 113 S C -0.222 174.196 174.600 -0.304 0.000 1.257 113 S CA -0.366 57.718 58.200 -0.193 0.000 1.249 113 S CB -0.352 62.767 63.200 -0.136 0.000 1.018 113 S HN 1.489 nan 8.310 nan 0.000 0.478 114 A N 0.626 123.163 122.820 -0.472 0.000 2.555 114 A HA 0.756 5.077 4.320 0.001 0.000 0.297 114 A C -0.103 177.125 177.584 -0.594 0.000 1.060 114 A CA -0.626 51.032 52.037 -0.631 0.000 0.710 114 A CB 0.953 19.360 19.000 -0.988 0.000 1.282 114 A HN 0.315 nan 8.150 nan 0.000 0.399 115 S N -0.068 115.482 115.700 -0.250 0.000 2.640 115 S HA 0.542 5.013 4.470 0.001 0.000 0.262 115 S C 0.479 175.199 174.600 0.200 0.000 1.232 115 S CA -0.110 58.081 58.200 -0.015 0.000 0.988 115 S CB 0.468 63.676 63.200 0.014 0.000 1.034 115 S HN 0.767 nan 8.310 nan 0.000 0.569 116 T N 2.268 116.986 114.554 0.274 0.000 2.729 116 T HA 0.350 4.701 4.350 0.001 0.000 0.296 116 T C -0.185 174.677 174.700 0.270 0.000 0.928 116 T CA -0.076 62.238 62.100 0.357 0.000 1.045 116 T CB 0.092 69.110 68.868 0.249 0.000 0.902 116 T HN 0.354 nan 8.240 nan 0.000 0.500 117 K N 2.159 122.755 120.400 0.328 0.000 2.443 117 K HA 0.599 4.920 4.320 0.001 0.000 0.252 117 K C 0.329 177.069 176.600 0.233 0.000 0.933 117 K CA -0.696 55.728 56.287 0.227 0.000 0.792 117 K CB 1.476 34.075 32.500 0.165 0.000 1.185 117 K HN 0.702 nan 8.250 nan 0.000 0.425 118 G N 3.425 112.334 108.800 0.182 0.000 2.539 118 G HA2 0.345 4.306 3.960 0.001 0.000 0.258 118 G HA3 0.345 4.306 3.960 0.001 0.000 0.258 118 G C -2.481 172.418 174.900 -0.002 0.000 1.202 118 G CA -1.017 44.154 45.100 0.117 0.000 0.851 118 G HN 0.434 nan 8.290 nan 0.000 0.556 119 P HA 0.340 nan 4.420 nan 0.000 0.284 119 P C -0.467 176.764 177.300 -0.115 0.000 1.258 119 P CA -0.570 62.481 63.100 -0.083 0.000 0.824 119 P CB 1.717 33.272 31.700 -0.241 0.000 1.038 120 S N 0.203 115.820 115.700 -0.138 0.000 2.554 120 S HA 0.425 4.896 4.470 0.001 0.000 0.278 120 S C -0.033 174.274 174.600 -0.489 0.000 1.242 120 S CA -0.583 57.415 58.200 -0.335 0.000 1.051 120 S CB 0.643 63.609 63.200 -0.390 0.000 0.986 120 S HN 0.447 nan 8.310 nan 0.000 0.502 121 V N 3.303 122.873 119.914 -0.574 0.000 2.555 121 V HA 0.826 4.947 4.120 0.001 0.000 0.302 121 V C -1.720 174.011 176.094 -0.605 0.000 1.038 121 V CA -0.625 61.382 62.300 -0.488 0.000 0.887 121 V CB 0.947 32.621 31.823 -0.248 0.000 0.991 121 V HN 0.673 nan 8.190 nan 0.000 0.434 122 F N 5.912 125.868 119.950 0.009 0.000 2.556 122 F HA 0.730 5.257 4.527 0.001 0.000 0.314 122 F C -2.358 173.461 175.800 0.032 0.000 1.106 122 F CA -2.525 55.487 58.000 0.019 0.000 0.911 122 F CB 2.313 41.327 39.000 0.022 0.000 1.190 122 F HN 0.400 nan 8.300 nan 0.000 0.448 123 P HA 0.257 nan 4.420 nan 0.000 0.280 123 P C -0.922 176.468 177.300 0.150 0.000 1.244 123 P CA -0.167 63.032 63.100 0.165 0.000 0.784 123 P CB 1.280 33.063 31.700 0.139 0.000 0.913 124 L N 2.467 123.777 121.223 0.144 0.000 2.321 124 L HA 0.448 4.789 4.340 0.001 0.000 0.272 124 L C 0.928 177.846 176.870 0.079 0.000 1.050 124 L CA -0.909 53.991 54.840 0.099 0.000 0.893 124 L CB 0.648 42.762 42.059 0.092 0.000 1.272 124 L HN 0.362 nan 8.230 nan 0.000 0.435 125 A N 5.296 128.154 122.820 0.063 0.000 2.498 125 A HA 0.453 4.773 4.320 0.001 0.000 0.239 125 A C -2.040 175.557 177.584 0.022 0.000 1.068 125 A CA -0.765 51.302 52.037 0.050 0.000 0.766 125 A CB -0.364 18.664 19.000 0.046 0.000 1.003 125 A HN 0.402 nan 8.150 nan 0.000 0.497 126 P HA 0.351 nan 4.420 nan 0.000 0.274 126 P C -0.328 176.972 177.300 -0.000 0.000 1.237 126 P CA -0.003 63.089 63.100 -0.014 0.000 0.793 126 P CB 1.204 32.883 31.700 -0.035 0.000 0.977 127 S N -0.912 114.784 115.700 -0.006 0.000 2.661 127 S HA 0.283 4.754 4.470 0.001 0.000 0.268 127 S C 1.097 175.695 174.600 -0.005 0.000 1.162 127 S CA -0.404 57.795 58.200 -0.001 0.000 0.817 127 S CB 0.294 63.495 63.200 0.000 0.000 1.141 127 S HN 0.269 nan 8.310 nan 0.000 0.477 128 S N 1.850 117.549 115.700 -0.002 0.000 2.368 128 S HA -0.189 4.281 4.470 0.001 0.000 0.226 128 S C 1.615 176.212 174.600 -0.006 0.000 1.044 128 S CA 1.598 59.796 58.200 -0.003 0.000 1.062 128 S CB -0.688 62.511 63.200 -0.001 0.000 0.931 128 S HN 0.743 nan 8.310 nan 0.000 0.440 129 K N 1.330 121.726 120.400 -0.007 0.000 2.360 129 K HA 0.065 4.386 4.320 0.001 0.000 0.201 129 K C 2.225 178.818 176.600 -0.012 0.000 1.046 129 K CA 1.046 57.328 56.287 -0.009 0.000 0.945 129 K CB -0.422 32.073 32.500 -0.009 0.000 0.750 129 K HN 0.455 nan 8.250 nan 0.000 0.464 130 S N 0.490 116.181 115.700 -0.014 0.000 2.470 130 S HA -0.040 4.430 4.470 0.001 0.000 0.222 130 S C 0.932 175.518 174.600 -0.024 0.000 1.024 130 S CA 0.174 58.361 58.200 -0.020 0.000 0.931 130 S CB 0.134 63.320 63.200 -0.023 0.000 0.791 130 S HN 0.283 nan 8.310 nan 0.000 0.513 131 T N 1.155 115.697 114.554 -0.019 0.000 2.845 131 T HA 0.502 4.853 4.350 0.001 0.000 0.288 131 T C -0.753 173.939 174.700 -0.014 0.000 0.980 131 T CA -0.282 61.806 62.100 -0.020 0.000 1.071 131 T CB 1.140 69.999 68.868 -0.016 0.000 0.941 131 T HN 0.103 nan 8.240 nan 0.000 0.487 132 S N 3.486 119.177 115.700 -0.015 0.000 2.389 132 S HA 0.607 5.077 4.470 0.001 0.000 0.201 132 S C 0.506 175.101 174.600 -0.009 0.000 1.422 132 S CA 0.370 58.564 58.200 -0.011 0.000 1.216 132 S CB -0.621 62.572 63.200 -0.011 0.000 1.130 132 S HN 1.488 nan 8.310 nan 0.000 0.465 133 G N 3.277 112.073 108.800 -0.007 0.000 2.554 133 G HA2 -0.190 3.771 3.960 0.001 0.000 0.253 133 G HA3 -0.190 3.771 3.960 0.001 0.000 0.253 133 G C 0.687 175.584 174.900 -0.005 0.000 1.172 133 G CA -0.028 45.069 45.100 -0.005 0.000 0.950 133 G HN 1.339 nan 8.290 nan 0.000 0.557 134 G N 0.263 109.060 108.800 -0.005 0.000 3.383 134 G HA2 0.484 4.445 3.960 0.001 0.000 0.251 134 G HA3 0.484 4.445 3.960 0.001 0.000 0.251 134 G C 0.296 175.191 174.900 -0.008 0.000 1.203 134 G CA 1.549 46.647 45.100 -0.003 0.000 0.852 134 G HN 0.897 nan 8.290 nan 0.000 0.531 135 T N 0.153 114.698 114.554 -0.014 0.000 2.876 135 T HA 0.678 5.028 4.350 0.001 0.000 0.289 135 T C -0.705 173.973 174.700 -0.035 0.000 1.014 135 T CA -0.149 61.935 62.100 -0.026 0.000 0.986 135 T CB 1.904 70.757 68.868 -0.025 0.000 1.021 135 T HN 0.308 nan 8.240 nan 0.000 0.458 136 A N 1.863 124.648 122.820 -0.058 0.000 2.414 136 A HA 0.900 5.221 4.320 0.001 0.000 0.306 136 A C -0.611 176.906 177.584 -0.111 0.000 1.054 136 A CA -0.792 51.202 52.037 -0.072 0.000 0.724 136 A CB 1.346 20.304 19.000 -0.070 0.000 1.267 136 A HN 1.020 nan 8.150 nan 0.000 0.418 137 A N 1.444 124.208 122.820 -0.094 0.000 2.305 137 A HA 0.766 5.087 4.320 0.001 0.000 0.322 137 A C -0.496 177.017 177.584 -0.118 0.000 1.187 137 A CA -0.354 51.617 52.037 -0.111 0.000 0.825 137 A CB 0.098 19.061 19.000 -0.061 0.000 1.164 137 A HN 1.871 nan 8.150 nan 0.000 0.498 138 L N 0.082 121.201 121.223 -0.173 0.000 2.376 138 L HA 1.060 5.400 4.340 0.001 0.000 0.258 138 L C 0.028 176.856 176.870 -0.069 0.000 1.013 138 L CA -0.315 54.459 54.840 -0.111 0.000 0.822 138 L CB 1.605 43.575 42.059 -0.148 0.000 1.388 138 L HN 0.900 nan 8.230 nan 0.000 0.413 139 G N -1.068 107.805 108.800 0.121 0.000 2.788 139 G HA2 0.633 4.594 3.960 0.001 0.000 0.293 139 G HA3 0.633 4.594 3.960 0.001 0.000 0.293 139 G C -1.903 173.260 174.900 0.438 0.000 1.392 139 G CA -0.690 44.596 45.100 0.310 0.000 0.810 139 G HN 0.771 nan 8.290 nan 0.000 0.508 140 c N -0.037 118.808 118.600 0.410 0.000 2.396 140 c HA 0.607 5.178 4.570 0.001 0.000 0.321 140 c C -0.394 173.787 174.090 0.153 0.000 1.233 140 c CA -0.587 55.855 56.329 0.188 0.000 1.440 140 c CB 0.447 42.942 42.510 -0.024 0.000 2.110 140 c HN 0.704 nan 8.230 nan 0.000 0.473 141 L N 6.078 127.387 121.223 0.142 0.000 2.261 141 L HA 0.599 4.940 4.340 0.001 0.000 0.289 141 L C -0.506 176.426 176.870 0.103 0.000 1.059 141 L CA 0.357 55.289 54.840 0.154 0.000 0.816 141 L CB 0.739 42.928 42.059 0.218 0.000 1.191 141 L HN 0.483 nan 8.230 nan 0.000 0.431 142 V N 6.601 126.562 119.914 0.078 0.000 2.318 142 V HA 0.472 4.593 4.120 0.001 0.000 0.271 142 V C 0.075 176.253 176.094 0.141 0.000 1.030 142 V CA -0.529 61.776 62.300 0.009 0.000 0.844 142 V CB 0.614 32.392 31.823 -0.074 0.000 1.015 142 V HN 0.875 nan 8.190 nan 0.000 0.460 143 K N 2.033 122.516 120.400 0.139 0.000 2.444 143 K HA 0.703 5.023 4.320 0.001 0.000 0.252 143 K C -1.012 175.728 176.600 0.234 0.000 0.993 143 K CA -0.804 55.630 56.287 0.244 0.000 0.847 143 K CB 1.915 34.557 32.500 0.237 0.000 1.340 143 K HN 0.264 nan 8.250 nan 0.000 0.446 144 D N 0.462 120.983 120.400 0.201 0.000 2.848 144 D HA -0.175 4.465 4.640 0.001 0.000 0.245 144 D C -1.493 174.910 176.300 0.171 0.000 1.122 144 D CA 1.568 55.642 54.000 0.124 0.000 0.769 144 D CB -1.543 39.322 40.800 0.108 0.000 1.025 144 D HN 0.593 nan 8.370 nan 0.000 0.423 145 Y N -1.601 118.735 120.300 0.060 0.000 2.576 145 Y HA 0.812 5.361 4.550 -0.001 0.000 0.346 145 Y C -1.188 174.870 175.900 0.263 0.000 1.018 145 Y CA -1.734 56.373 58.100 0.012 0.000 1.050 145 Y CB 1.690 39.987 38.460 -0.272 0.000 1.280 145 Y HN -0.030 nan 8.280 nan 0.000 0.474 146 F N 3.718 123.763 119.950 0.158 0.000 2.654 146 F HA 0.666 5.195 4.527 0.003 0.000 0.314 146 F C -2.963 173.059 175.800 0.370 0.000 1.116 146 F CA -1.984 56.160 58.000 0.240 0.000 1.017 146 F CB 2.379 41.467 39.000 0.145 0.000 1.285 146 F HN 0.440 nan 8.300 nan 0.000 0.448 147 P HA 0.302 nan 4.420 nan 0.000 0.341 147 P C -1.121 176.080 177.300 -0.165 0.000 1.297 147 P CA -0.172 62.420 63.100 -0.847 0.000 0.761 147 P CB 1.165 32.233 31.700 -1.053 0.000 1.574 148 E N -0.207 119.800 120.200 -0.322 0.000 2.280 148 E HA 0.358 4.709 4.350 0.001 0.000 0.264 148 E C -1.729 174.826 176.600 -0.075 0.000 1.064 148 E CA -1.415 54.884 56.400 -0.168 0.000 0.900 148 E CB 0.012 29.486 29.700 -0.378 0.000 1.123 148 E HN 0.447 nan 8.360 nan 0.000 0.418 149 P HA 0.333 nan 4.420 nan 0.000 0.314 149 P C -1.029 176.324 177.300 0.088 0.000 1.306 149 P CA -0.512 62.606 63.100 0.030 0.000 0.782 149 P CB 1.033 32.725 31.700 -0.013 0.000 1.337 150 V N -0.927 118.973 119.914 -0.023 0.000 3.046 150 V HA 0.682 4.803 4.120 0.001 0.000 0.316 150 V C -0.522 175.524 176.094 -0.080 0.000 1.104 150 V CA -0.361 61.860 62.300 -0.131 0.000 1.006 150 V CB 2.075 33.605 31.823 -0.488 0.000 1.058 150 V HN 0.994 nan 8.190 nan 0.000 0.440 151 T N 1.185 115.691 114.554 -0.080 0.000 2.893 151 T HA 0.827 5.178 4.350 0.001 0.000 0.291 151 T C -1.087 173.569 174.700 -0.073 0.000 1.028 151 T CA -0.641 61.427 62.100 -0.055 0.000 0.995 151 T CB 1.636 70.480 68.868 -0.041 0.000 1.051 151 T HN 0.559 nan 8.240 nan 0.000 0.470 152 V N 2.080 121.968 119.914 -0.043 0.000 2.823 152 V HA 0.903 5.024 4.120 0.001 0.000 0.312 152 V C -0.137 175.934 176.094 -0.040 0.000 1.072 152 V CA -0.639 61.615 62.300 -0.076 0.000 0.937 152 V CB 1.958 33.759 31.823 -0.038 0.000 1.013 152 V HN 1.368 nan 8.190 nan 0.000 0.430 153 S N 2.094 117.713 115.700 -0.135 0.000 2.607 153 S HA 0.783 5.254 4.470 0.001 0.000 0.273 153 S C -2.051 172.419 174.600 -0.216 0.000 1.148 153 S CA -0.788 57.393 58.200 -0.032 0.000 0.833 153 S CB 1.701 64.902 63.200 0.002 0.000 1.130 153 S HN 0.518 nan 8.310 nan 0.000 0.470 154 W N 0.908 122.231 121.300 0.038 0.000 2.689 154 W HA 0.570 5.229 4.660 -0.002 0.000 0.340 154 W C -0.064 176.487 176.519 0.055 0.000 1.060 154 W CA -0.275 57.107 57.345 0.062 0.000 1.218 154 W CB 0.792 30.305 29.460 0.088 0.000 1.410 154 W HN 0.831 nan 8.180 nan 0.000 0.528 155 N N 1.755 120.605 118.700 0.249 0.000 2.689 155 N HA -0.241 4.500 4.740 0.001 0.000 0.263 155 N C 0.315 175.874 175.510 0.080 0.000 0.987 155 N CA 1.585 54.719 53.050 0.140 0.000 0.782 155 N CB -1.424 37.150 38.487 0.146 0.000 0.903 155 N HN 0.562 nan 8.380 nan 0.000 0.547 156 S N -2.003 113.721 115.700 0.040 0.000 3.477 156 S HA -0.216 4.254 4.470 0.001 0.000 0.357 156 S C 1.445 176.065 174.600 0.034 0.000 1.083 156 S CA 1.987 60.198 58.200 0.018 0.000 1.042 156 S CB -1.324 61.880 63.200 0.007 0.000 0.911 156 S HN 1.433 nan 8.310 nan 0.000 0.490 157 G N -0.661 108.178 108.800 0.065 0.000 2.258 157 G HA2 -0.223 3.738 3.960 0.001 0.000 0.233 157 G HA3 -0.223 3.738 3.960 0.001 0.000 0.233 157 G C 1.059 176.003 174.900 0.074 0.000 1.006 157 G CA 0.956 46.097 45.100 0.068 0.000 0.620 157 G HN 1.618 nan 8.290 nan 0.000 0.511 158 A N -0.318 122.542 122.820 0.067 0.000 1.903 158 A HA 0.268 4.589 4.320 0.001 0.000 0.219 158 A C 1.421 179.049 177.584 0.074 0.000 1.191 158 A CA 1.946 54.018 52.037 0.057 0.000 0.638 158 A CB -0.202 18.824 19.000 0.044 0.000 0.823 158 A HN 1.374 nan 8.150 nan 0.000 0.451 159 L N 0.494 121.788 121.223 0.118 0.000 2.281 159 L HA 0.426 4.766 4.340 0.001 0.000 0.285 159 L C 0.207 177.152 176.870 0.126 0.000 1.074 159 L CA 0.909 55.826 54.840 0.129 0.000 0.817 159 L CB 1.207 43.385 42.059 0.198 0.000 1.168 159 L HN 0.147 nan 8.230 nan 0.000 0.434 160 T N 1.218 115.814 114.554 0.070 0.000 3.209 160 T HA 0.257 4.608 4.350 0.001 0.000 0.295 160 T C -0.048 174.659 174.700 0.013 0.000 0.977 160 T CA -0.020 62.113 62.100 0.055 0.000 0.922 160 T CB -0.009 68.885 68.868 0.044 0.000 1.152 160 T HN 0.494 nan 8.240 nan 0.000 0.527 161 S N 0.478 116.173 115.700 -0.008 0.000 2.542 161 S HA 0.590 5.061 4.470 0.001 0.000 0.276 161 S C -0.811 173.753 174.600 -0.059 0.000 1.148 161 S CA -0.533 57.646 58.200 -0.035 0.000 0.886 161 S CB 1.326 64.514 63.200 -0.021 0.000 1.109 161 S HN 0.330 nan 8.310 nan 0.000 0.458 162 G N 2.237 110.987 108.800 -0.082 0.000 2.356 162 G HA2 0.565 4.526 3.960 0.001 0.000 0.312 162 G HA3 0.565 4.526 3.960 0.001 0.000 0.312 162 G C -0.987 173.848 174.900 -0.108 0.000 1.096 162 G CA -0.321 44.732 45.100 -0.078 0.000 0.950 162 G HN 0.747 nan 8.290 nan 0.000 0.428 163 V N 3.519 123.378 119.914 -0.092 0.000 2.357 163 V HA 0.305 4.426 4.120 0.001 0.000 0.284 163 V C -0.480 175.608 176.094 -0.010 0.000 1.018 163 V CA -0.757 61.489 62.300 -0.091 0.000 0.841 163 V CB 1.259 33.051 31.823 -0.051 0.000 0.991 163 V HN 0.874 nan 8.190 nan 0.000 0.437 164 H N 2.953 121.975 119.070 -0.079 0.000 2.551 164 H HA 0.488 5.045 4.556 0.001 0.000 0.321 164 H C -0.500 174.803 175.328 -0.042 0.000 1.028 164 H CA -0.454 55.509 56.048 -0.143 0.000 1.215 164 H CB 1.090 30.698 29.762 -0.256 0.000 1.414 164 H HN 0.626 nan 8.280 nan 0.000 0.480 165 T N 6.657 121.370 114.554 0.264 0.000 2.874 165 T HA 0.161 4.511 4.350 0.001 0.000 0.321 165 T C -0.297 174.527 174.700 0.206 0.000 1.075 165 T CA -0.465 61.787 62.100 0.253 0.000 0.966 165 T CB -0.293 68.693 68.868 0.197 0.000 1.001 165 T HN 0.284 nan 8.240 nan 0.000 0.476 166 F N 3.399 123.433 119.950 0.140 0.000 2.440 166 F HA 0.352 4.882 4.527 0.005 0.000 0.323 166 F C -1.514 174.348 175.800 0.103 0.000 1.192 166 F CA -1.902 56.141 58.000 0.072 0.000 1.252 166 F CB -0.117 38.845 39.000 -0.063 0.000 1.214 166 F HN 0.321 nan 8.300 nan 0.000 0.578 167 P HA 0.234 nan 4.420 nan 0.000 0.272 167 P C -1.097 176.325 177.300 0.202 0.000 1.223 167 P CA -0.386 62.831 63.100 0.194 0.000 0.784 167 P CB 0.520 32.317 31.700 0.162 0.000 0.923 168 A N 1.935 124.864 122.820 0.181 0.000 2.366 168 A HA 0.392 4.712 4.320 0.001 0.000 0.249 168 A C -0.201 177.517 177.584 0.224 0.000 1.084 168 A CA -0.177 51.993 52.037 0.222 0.000 0.794 168 A CB 0.204 19.331 19.000 0.212 0.000 1.034 168 A HN 0.423 nan 8.150 nan 0.000 0.491 169 V N 2.538 122.590 119.914 0.231 0.000 2.715 169 V HA 0.470 4.591 4.120 0.001 0.000 0.310 169 V C -0.547 175.625 176.094 0.129 0.000 1.054 169 V CA -0.833 61.564 62.300 0.160 0.000 0.928 169 V CB 1.695 33.574 31.823 0.093 0.000 1.007 169 V HN 0.801 nan 8.190 nan 0.000 0.437 170 L N 5.788 127.025 121.223 0.024 0.000 2.272 170 L HA 0.519 4.860 4.340 0.001 0.000 0.289 170 L C 0.075 176.845 176.870 -0.167 0.000 1.032 170 L CA -0.290 54.420 54.840 -0.215 0.000 0.810 170 L CB 1.420 43.368 42.059 -0.185 0.000 1.205 170 L HN 0.786 nan 8.230 nan 0.000 0.422 171 Q N 1.254 120.925 119.800 -0.216 0.000 2.237 171 Q HA 0.163 4.504 4.340 0.001 0.000 0.219 171 Q C 1.095 177.014 176.000 -0.135 0.000 0.999 171 Q CA -0.182 55.542 55.803 -0.132 0.000 0.959 171 Q CB 1.285 29.958 28.738 -0.108 0.000 1.173 171 Q HN 0.772 nan 8.270 nan 0.000 0.527 172 S N -1.030 114.614 115.700 -0.092 0.000 2.522 172 S HA -0.105 4.366 4.470 0.001 0.000 0.227 172 S C 1.606 176.150 174.600 -0.094 0.000 0.986 172 S CA 0.773 58.924 58.200 -0.082 0.000 0.929 172 S CB -0.172 62.995 63.200 -0.056 0.000 0.769 172 S HN 0.618 nan 8.310 nan 0.000 0.529 173 S N 0.559 116.196 115.700 -0.105 0.000 2.561 173 S HA 0.402 4.873 4.470 0.001 0.000 0.225 173 S C 1.707 176.211 174.600 -0.160 0.000 0.977 173 S CA 0.467 58.601 58.200 -0.110 0.000 0.926 173 S CB -0.642 62.506 63.200 -0.087 0.000 0.769 173 S HN 1.283 nan 8.310 nan 0.000 0.533 174 G N 0.085 108.764 108.800 -0.202 0.000 2.199 174 G HA2 -0.200 3.761 3.960 0.001 0.000 0.254 174 G HA3 -0.200 3.761 3.960 0.001 0.000 0.254 174 G C -0.204 174.488 174.900 -0.346 0.000 0.982 174 G CA 0.265 45.198 45.100 -0.277 0.000 0.632 174 G HN 0.454 nan 8.290 nan 0.000 0.529 175 L N 0.109 121.160 121.223 -0.286 0.000 2.375 175 L HA 0.765 5.106 4.340 0.001 0.000 0.268 175 L C 0.513 177.135 176.870 -0.414 0.000 1.058 175 L CA -1.636 53.061 54.840 -0.238 0.000 0.803 175 L CB 0.710 42.706 42.059 -0.104 0.000 1.212 175 L HN 0.157 nan 8.230 nan 0.000 0.451 176 Y N -0.361 119.739 120.300 -0.334 0.000 2.432 176 Y HA 0.635 5.187 4.550 0.003 0.000 0.322 176 Y C 0.525 176.212 175.900 -0.355 0.000 1.246 176 Y CA -0.153 57.647 58.100 -0.499 0.000 1.268 176 Y CB 1.593 39.463 38.460 -0.983 0.000 1.276 176 Y HN 0.498 nan 8.280 nan 0.000 0.499 177 S N 1.081 116.850 115.700 0.115 0.000 2.556 177 S HA 0.777 5.248 4.470 0.001 0.000 0.271 177 S C -1.805 173.001 174.600 0.344 0.000 1.135 177 S CA -0.759 57.618 58.200 0.296 0.000 0.858 177 S CB 1.878 65.181 63.200 0.171 0.000 1.114 177 S HN 0.517 nan 8.310 nan 0.000 0.468 178 L N -0.927 120.494 121.223 0.330 0.000 2.568 178 L HA 0.936 5.277 4.340 0.001 0.000 0.257 178 L C -0.932 176.046 176.870 0.181 0.000 1.024 178 L CA -0.488 54.495 54.840 0.237 0.000 0.854 178 L CB 1.563 43.773 42.059 0.252 0.000 1.460 178 L HN 0.453 nan 8.230 nan 0.000 0.409 179 S N 0.412 116.218 115.700 0.178 0.000 2.482 179 S HA 0.776 5.246 4.470 0.001 0.000 0.303 179 S C -0.766 174.008 174.600 0.290 0.000 1.091 179 S CA -0.581 57.724 58.200 0.175 0.000 1.057 179 S CB 1.562 64.800 63.200 0.064 0.000 1.031 179 S HN 0.821 nan 8.310 nan 0.000 0.485 180 S N 2.281 118.166 115.700 0.309 0.000 2.478 180 S HA 0.740 5.211 4.470 0.001 0.000 0.312 180 S C -0.650 174.219 174.600 0.448 0.000 1.094 180 S CA -0.621 57.832 58.200 0.422 0.000 1.081 180 S CB 0.317 63.805 63.200 0.479 0.000 1.007 180 S HN 0.647 nan 8.310 nan 0.000 0.475 181 V N 2.710 122.812 119.914 0.313 0.000 2.823 181 V HA 0.923 5.043 4.120 0.001 0.000 0.312 181 V C -0.381 175.625 176.094 -0.146 0.000 1.072 181 V CA -0.848 61.510 62.300 0.096 0.000 0.937 181 V CB 1.331 33.231 31.823 0.128 0.000 1.013 181 V HN 0.632 nan 8.190 nan 0.000 0.430 182 V N 3.250 122.898 119.914 -0.443 0.000 2.735 182 V HA 0.826 4.947 4.120 0.001 0.000 0.310 182 V C 0.200 176.087 176.094 -0.345 0.000 1.061 182 V CA 0.437 62.439 62.300 -0.497 0.000 0.913 182 V CB 2.520 33.796 31.823 -0.910 0.000 1.005 182 V HN 1.374 nan 8.190 nan 0.000 0.428 183 T N 4.104 118.524 114.554 -0.224 0.000 2.837 183 T HA 0.774 5.125 4.350 0.001 0.000 0.285 183 T C -0.397 174.196 174.700 -0.177 0.000 0.984 183 T CA -0.095 61.901 62.100 -0.173 0.000 1.049 183 T CB 1.264 70.077 68.868 -0.092 0.000 0.947 183 T HN 1.566 nan 8.240 nan 0.000 0.472 184 V N -0.419 119.388 119.914 -0.178 0.000 3.130 184 V HA 0.844 4.965 4.120 0.001 0.000 0.310 184 V C -3.256 172.801 176.094 -0.061 0.000 1.158 184 V CA -3.238 58.985 62.300 -0.128 0.000 1.029 184 V CB 1.580 33.258 31.823 -0.241 0.000 1.057 184 V HN 0.674 nan 8.190 nan 0.000 0.436 185 P HA 0.294 nan 4.420 nan 0.000 0.276 185 P C 0.672 177.983 177.300 0.020 0.000 1.230 185 P CA 0.155 63.262 63.100 0.011 0.000 0.776 185 P CB 1.132 32.850 31.700 0.031 0.000 0.888 186 S N 0.234 115.938 115.700 0.008 0.000 2.496 186 S HA -0.089 4.381 4.470 0.001 0.000 0.224 186 S C 1.500 176.116 174.600 0.027 0.000 0.996 186 S CA 0.761 58.968 58.200 0.011 0.000 0.927 186 S CB -0.954 62.246 63.200 -0.001 0.000 0.774 186 S HN 0.393 nan 8.310 nan 0.000 0.524 187 S N 2.786 118.503 115.700 0.027 0.000 2.419 187 S HA -0.083 4.388 4.470 0.001 0.000 0.233 187 S C 1.915 176.540 174.600 0.042 0.000 1.016 187 S CA 1.133 59.350 58.200 0.029 0.000 0.974 187 S CB -0.605 62.609 63.200 0.023 0.000 0.786 187 S HN 0.817 nan 8.310 nan 0.000 0.492 188 S N 0.563 116.301 115.700 0.063 0.000 2.556 188 S HA 0.270 4.741 4.470 0.001 0.000 0.216 188 S C 1.297 175.973 174.600 0.126 0.000 0.970 188 S CA -0.300 57.951 58.200 0.084 0.000 0.912 188 S CB -0.274 62.987 63.200 0.102 0.000 0.790 188 S HN 0.176 nan 8.310 nan 0.000 0.504 189 L N 2.112 123.404 121.223 0.114 0.000 2.353 189 L HA 0.246 4.586 4.340 0.001 0.000 0.220 189 L C 2.067 179.005 176.870 0.114 0.000 1.133 189 L CA 1.416 56.337 54.840 0.135 0.000 0.798 189 L CB -0.967 41.137 42.059 0.075 0.000 0.922 189 L HN 0.594 nan 8.230 nan 0.000 0.445 190 G N -3.241 105.605 108.800 0.076 0.000 3.453 190 G HA2 0.147 4.108 3.960 0.001 0.000 0.263 190 G HA3 0.147 4.108 3.960 0.001 0.000 0.263 190 G C 1.043 175.968 174.900 0.041 0.000 1.060 190 G CA 0.745 45.879 45.100 0.056 0.000 0.793 190 G HN 0.402 nan 8.290 nan 0.000 0.532 191 T N -3.688 110.889 114.554 0.039 0.000 3.029 191 T HA 0.254 4.605 4.350 0.001 0.000 0.256 191 T C 0.594 175.285 174.700 -0.016 0.000 0.914 191 T CA -0.125 61.983 62.100 0.013 0.000 0.880 191 T CB 0.396 69.271 68.868 0.012 0.000 1.246 191 T HN 0.142 nan 8.240 nan 0.000 0.523 192 Q N 1.681 121.465 119.800 -0.026 0.000 2.222 192 Q HA 0.620 4.960 4.340 0.001 0.000 0.252 192 Q C -0.701 175.161 176.000 -0.229 0.000 0.926 192 Q CA -0.142 55.566 55.803 -0.159 0.000 0.899 192 Q CB 1.714 30.319 28.738 -0.221 0.000 1.250 192 Q HN 0.180 nan 8.270 nan 0.000 0.441 193 T N 2.991 117.353 114.554 -0.320 0.000 2.867 193 T HA 0.527 4.878 4.350 0.001 0.000 0.282 193 T C -1.540 172.885 174.700 -0.458 0.000 1.000 193 T CA -0.139 61.822 62.100 -0.231 0.000 1.042 193 T CB 0.231 69.040 68.868 -0.098 0.000 0.973 193 T HN 0.455 nan 8.240 nan 0.000 0.465 194 Y N 3.681 124.048 120.300 0.113 0.000 2.326 194 Y HA 0.583 5.134 4.550 0.001 0.000 0.329 194 Y C -0.007 176.015 175.900 0.202 0.000 0.973 194 Y CA -0.877 57.341 58.100 0.196 0.000 1.162 194 Y CB 1.114 39.711 38.460 0.229 0.000 1.147 194 Y HN 0.435 nan 8.280 nan 0.000 0.456 195 I N 4.086 124.835 120.570 0.298 0.000 2.418 195 I HA 0.380 4.550 4.170 0.001 0.000 0.287 195 I C -0.414 175.663 176.117 -0.068 0.000 1.008 195 I CA -0.897 60.465 61.300 0.103 0.000 1.104 195 I CB 1.202 39.220 38.000 0.029 0.000 1.264 195 I HN 0.680 nan 8.210 nan 0.000 0.438 196 c N 4.636 122.990 118.600 -0.411 0.000 2.401 196 c HA 0.574 5.144 4.570 0.001 0.000 0.365 196 c C -0.326 173.473 174.090 -0.487 0.000 1.250 196 c CA -0.631 55.142 56.329 -0.926 0.000 2.131 196 c CB 0.495 42.078 42.510 -1.544 0.000 2.445 196 c HN 0.705 nan 8.230 nan 0.000 0.550 197 N N 2.656 121.093 118.700 -0.437 0.000 2.443 197 N HA 0.521 5.262 4.740 0.001 0.000 0.269 197 N C -1.218 174.157 175.510 -0.225 0.000 0.985 197 N CA -0.252 52.650 53.050 -0.248 0.000 0.921 197 N CB 1.971 40.362 38.487 -0.161 0.000 1.195 197 N HN 0.667 nan 8.380 nan 0.000 0.492 198 V N 2.354 122.157 119.914 -0.186 0.000 2.409 198 V HA 0.385 4.506 4.120 0.001 0.000 0.291 198 V C -0.135 175.889 176.094 -0.116 0.000 1.020 198 V CA -0.895 61.304 62.300 -0.168 0.000 0.848 198 V CB 1.434 33.140 31.823 -0.195 0.000 0.990 198 V HN 0.700 nan 8.190 nan 0.000 0.430 199 N N 2.302 120.945 118.700 -0.094 0.000 2.399 199 N HA 0.369 5.109 4.740 0.001 0.000 0.284 199 N C -0.899 174.603 175.510 -0.013 0.000 1.025 199 N CA -0.591 52.427 53.050 -0.053 0.000 0.885 199 N CB 1.301 39.754 38.487 -0.056 0.000 1.339 199 N HN 0.824 nan 8.380 nan 0.000 0.487 200 H N 4.201 123.205 119.070 -0.110 0.000 2.854 200 H HA 0.230 4.786 4.556 -0.000 0.000 0.275 200 H C -0.108 175.185 175.328 -0.058 0.000 1.198 200 H CA -0.561 55.425 56.048 -0.104 0.000 1.489 200 H CB 0.776 30.463 29.762 -0.125 0.000 1.519 200 H HN 0.543 nan 8.280 nan 0.000 0.503 201 K N 2.692 122.915 120.400 -0.295 0.000 2.097 201 K HA -0.038 4.282 4.320 0.001 0.000 0.206 201 K C -1.070 175.348 176.600 -0.304 0.000 1.049 201 K CA 0.660 56.802 56.287 -0.240 0.000 0.933 201 K CB -0.937 31.473 32.500 -0.150 0.000 0.717 201 K HN 0.523 nan 8.250 nan 0.000 0.442 202 P HA -0.078 nan 4.420 nan 0.000 0.222 202 P C 1.000 178.176 177.300 -0.206 0.000 1.147 202 P CA 1.308 64.223 63.100 -0.308 0.000 0.790 202 P CB 0.071 31.588 31.700 -0.306 0.000 0.780 203 S N -3.336 112.206 115.700 -0.264 0.000 2.603 203 S HA 0.158 4.629 4.470 0.001 0.000 0.232 203 S C 0.396 174.990 174.600 -0.010 0.000 1.016 203 S CA -0.392 57.799 58.200 -0.016 0.000 0.976 203 S CB -1.052 62.270 63.200 0.203 0.000 0.921 203 S HN -0.045 nan 8.310 nan 0.000 0.516 204 N N 1.990 120.647 118.700 -0.072 0.000 2.671 204 N HA -0.130 4.611 4.740 0.001 0.000 0.261 204 N C -0.952 174.554 175.510 -0.008 0.000 1.053 204 N CA 1.235 54.259 53.050 -0.043 0.000 0.732 204 N CB -1.347 37.121 38.487 -0.032 0.000 0.887 204 N HN 0.752 nan 8.380 nan 0.000 0.546 205 T N -1.888 112.674 114.554 0.013 0.000 2.848 205 T HA 0.629 4.979 4.350 0.001 0.000 0.285 205 T C -0.236 174.464 174.700 -0.000 0.000 0.995 205 T CA -0.968 61.146 62.100 0.023 0.000 0.970 205 T CB 2.595 71.500 68.868 0.061 0.000 0.976 205 T HN 0.082 nan 8.240 nan 0.000 0.441 206 K N 1.666 122.053 120.400 -0.022 0.000 2.324 206 K HA 0.750 5.071 4.320 0.001 0.000 0.253 206 K C -1.282 175.284 176.600 -0.057 0.000 0.932 206 K CA -0.848 55.413 56.287 -0.043 0.000 0.799 206 K CB 2.259 34.733 32.500 -0.042 0.000 1.154 206 K HN 0.505 nan 8.250 nan 0.000 0.425 207 V N 1.978 121.843 119.914 -0.083 0.000 2.709 207 V HA 0.347 4.468 4.120 0.001 0.000 0.308 207 V C -1.185 174.840 176.094 -0.116 0.000 1.062 207 V CA -1.042 61.199 62.300 -0.098 0.000 0.901 207 V CB 2.073 33.823 31.823 -0.122 0.000 1.003 207 V HN 0.698 nan 8.190 nan 0.000 0.425 208 D N 2.925 123.266 120.400 -0.099 0.000 2.408 208 D HA 0.629 5.270 4.640 0.001 0.000 0.243 208 D C -0.537 175.708 176.300 -0.091 0.000 1.075 208 D CA -0.481 53.458 54.000 -0.102 0.000 0.832 208 D CB 2.333 43.091 40.800 -0.070 0.000 1.162 208 D HN 0.387 nan 8.370 nan 0.000 0.515 209 K N 1.140 121.473 120.400 -0.112 0.000 2.397 209 K HA 0.293 4.614 4.320 0.001 0.000 0.253 209 K C -0.719 175.868 176.600 -0.022 0.000 0.932 209 K CA -0.759 55.488 56.287 -0.066 0.000 0.795 209 K CB 1.750 34.205 32.500 -0.075 0.000 1.159 209 K HN 0.091 nan 8.250 nan 0.000 0.424 210 K N 3.242 123.659 120.400 0.028 0.000 2.276 210 K HA 0.296 4.617 4.320 0.001 0.000 0.285 210 K C -1.014 175.660 176.600 0.124 0.000 1.062 210 K CA -0.551 55.786 56.287 0.082 0.000 0.918 210 K CB 0.722 33.262 32.500 0.067 0.000 1.055 210 K HN 0.312 nan 8.250 nan 0.000 0.477 211 V N 4.989 125.026 119.914 0.205 0.000 2.350 211 V HA 0.267 4.388 4.120 0.001 0.000 0.276 211 V C -0.306 175.912 176.094 0.208 0.000 1.028 211 V CA -0.540 61.889 62.300 0.216 0.000 0.860 211 V CB 0.952 32.956 31.823 0.301 0.000 0.990 211 V HN 0.860 nan 8.190 nan 0.000 0.453 212 E N 6.044 126.331 120.200 0.145 0.000 2.320 212 E HA 0.541 4.891 4.350 0.001 0.000 0.264 212 E C -2.406 174.248 176.600 0.090 0.000 0.923 212 E CA -1.847 54.628 56.400 0.125 0.000 0.796 212 E CB 2.360 32.118 29.700 0.098 0.000 1.262 212 E HN 0.433 nan 8.360 nan 0.000 0.428 213 P HA 0.017 nan 4.420 nan 0.000 0.296 213 P C -1.080 176.248 177.300 0.046 0.000 1.295 213 P CA -0.122 63.010 63.100 0.052 0.000 0.754 213 P CB 0.346 32.075 31.700 0.048 0.000 1.311 214 K N -0.722 119.699 120.400 0.034 0.000 2.397 214 K HA 0.506 4.827 4.320 0.001 0.000 0.253 214 K C -0.523 176.092 176.600 0.024 0.000 0.932 214 K CA -0.620 55.685 56.287 0.029 0.000 0.795 214 K CB 1.733 34.248 32.500 0.024 0.000 1.159 214 K HN 0.308 nan 8.250 nan 0.000 0.424 215 S N 0.000 115.714 115.700 0.024 0.000 2.498 215 S HA 0.000 4.471 4.470 0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.213 63.200 0.021 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517