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 3mxw_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVRPGVSVKI ScKGSGYTFI DEALHWVKQS HAESLEWIGV DATA SEQUENCE IRPYGETNYN QKFKDKATMT VDISSSTAYL ELTSEDSAIY YcARDWERGF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 0.000 175.947 176.000 -0.089 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 V N 2.702 122.460 119.914 -0.259 0.000 2.572 2 V HA 0.323 4.443 4.120 -0.001 0.000 0.291 2 V C 0.297 176.239 176.094 -0.253 0.000 1.039 2 V CA 0.379 62.444 62.300 -0.392 0.000 1.055 2 V CB 1.033 32.156 31.823 -1.167 0.000 0.969 2 V HN 0.789 nan 8.190 nan 0.000 0.482 3 Q N 4.329 124.101 119.800 -0.047 0.000 2.315 3 Q HA 0.599 4.939 4.340 -0.001 0.000 0.273 3 Q C -1.860 174.194 176.000 0.091 0.000 1.053 3 Q CA -0.728 55.094 55.803 0.033 0.000 0.817 3 Q CB 2.054 30.810 28.738 0.030 0.000 1.326 3 Q HN 0.723 nan 8.270 nan 0.000 0.423 4 L N 3.410 124.696 121.223 0.106 0.000 2.298 4 L HA 0.444 4.784 4.340 -0.001 0.000 0.284 4 L C -0.736 176.177 176.870 0.071 0.000 1.013 4 L CA -0.761 54.135 54.840 0.093 0.000 0.824 4 L CB 1.747 43.853 42.059 0.079 0.000 1.221 4 L HN 0.579 nan 8.230 nan 0.000 0.418 5 Q N 3.516 123.341 119.800 0.042 0.000 2.372 5 Q HA 0.325 4.665 4.340 -0.001 0.000 0.259 5 Q C -0.980 175.038 176.000 0.029 0.000 0.993 5 Q CA -0.226 55.598 55.803 0.034 0.000 0.854 5 Q CB 1.311 30.057 28.738 0.013 0.000 1.231 5 Q HN 0.484 nan 8.270 nan 0.000 0.462 6 Q N 1.352 121.183 119.800 0.052 0.000 2.221 6 Q HA 0.481 4.821 4.340 -0.001 0.000 0.242 6 Q C -0.183 175.847 176.000 0.051 0.000 0.940 6 Q CA -0.643 55.200 55.803 0.067 0.000 0.896 6 Q CB 1.326 30.126 28.738 0.104 0.000 1.226 6 Q HN 0.857 nan 8.270 nan 0.000 0.463 7 S N -0.023 115.713 115.700 0.059 0.000 2.589 7 S HA 0.372 4.842 4.470 -0.001 0.000 0.265 7 S C 0.521 175.137 174.600 0.027 0.000 1.342 7 S CA -0.564 57.659 58.200 0.039 0.000 1.005 7 S CB 0.603 63.832 63.200 0.048 0.000 0.909 7 S HN 0.705 nan 8.310 nan 0.000 0.555 8 G N 0.579 109.381 108.800 0.004 0.000 2.653 8 G HA2 0.493 4.453 3.960 -0.001 0.000 0.265 8 G HA3 0.493 4.453 3.960 -0.001 0.000 0.265 8 G C -2.560 172.325 174.900 -0.026 0.000 1.237 8 G CA -1.559 43.530 45.100 -0.018 0.000 0.946 8 G HN 0.649 nan 8.290 nan 0.000 0.522 9 P HA 0.168 nan 4.420 nan 0.000 0.269 9 P C -0.717 176.544 177.300 -0.066 0.000 1.215 9 P CA 0.210 63.276 63.100 -0.057 0.000 0.780 9 P CB 1.004 32.648 31.700 -0.092 0.000 0.898 10 E N 0.996 121.167 120.200 -0.048 0.000 2.272 10 E HA 0.380 4.730 4.350 -0.001 0.000 0.269 10 E C -0.978 175.599 176.600 -0.039 0.000 0.877 10 E CA -0.971 55.403 56.400 -0.043 0.000 0.755 10 E CB 2.407 32.090 29.700 -0.028 0.000 1.192 10 E HN 0.271 nan 8.360 nan 0.000 0.422 11 L N 3.280 124.483 121.223 -0.034 0.000 2.287 11 L HA 0.414 4.754 4.340 -0.001 0.000 0.287 11 L C -0.983 175.899 176.870 0.020 0.000 1.022 11 L CA -0.687 54.149 54.840 -0.006 0.000 0.814 11 L CB 1.301 43.365 42.059 0.009 0.000 1.217 11 L HN 0.340 nan 8.230 nan 0.000 0.420 12 V N 2.354 122.289 119.914 0.034 0.000 2.789 12 V HA 0.650 4.770 4.120 -0.001 0.000 0.311 12 V C -0.017 176.106 176.094 0.050 0.000 1.073 12 V CA -1.072 61.246 62.300 0.031 0.000 0.921 12 V CB 1.591 33.419 31.823 0.007 0.000 1.009 12 V HN 0.732 nan 8.190 nan 0.000 0.426 13 R N 2.584 123.111 120.500 0.044 0.000 2.594 13 R HA 0.386 4.726 4.340 -0.001 0.000 0.272 13 R C -2.484 173.838 176.300 0.038 0.000 1.074 13 R CA -1.421 54.708 56.100 0.048 0.000 1.105 13 R CB 0.454 30.777 30.300 0.039 0.000 1.008 13 R HN 0.517 nan 8.270 nan 0.000 0.472 14 P HA -0.043 nan 4.420 nan 0.000 0.265 14 P C 0.546 177.859 177.300 0.021 0.000 1.193 14 P CA 0.867 63.988 63.100 0.035 0.000 0.765 14 P CB 0.634 32.356 31.700 0.037 0.000 0.823 15 G N 0.699 109.508 108.800 0.015 0.000 2.217 15 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.246 15 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.246 15 G C 0.155 175.053 174.900 -0.002 0.000 0.990 15 G CA 0.025 45.129 45.100 0.006 0.000 0.627 15 G HN 0.530 nan 8.290 nan 0.000 0.522 16 V N 1.406 121.319 119.914 -0.001 0.000 3.109 16 V HA 0.758 4.878 4.120 -0.001 0.000 0.317 16 V C 1.043 177.124 176.094 -0.022 0.000 1.074 16 V CA 0.167 62.461 62.300 -0.011 0.000 1.033 16 V CB 1.722 33.542 31.823 -0.005 0.000 1.111 16 V HN 1.012 nan 8.190 nan 0.000 0.458 17 S N 0.996 116.675 115.700 -0.035 0.000 2.690 17 S HA 0.783 5.252 4.470 -0.001 0.000 0.291 17 S C -0.771 173.791 174.600 -0.063 0.000 1.138 17 S CA -0.640 57.528 58.200 -0.054 0.000 1.013 17 S CB 1.867 65.029 63.200 -0.063 0.000 1.053 17 S HN 0.733 nan 8.310 nan 0.000 0.539 18 V N 0.875 120.734 119.914 -0.091 0.000 2.709 18 V HA 0.671 4.791 4.120 -0.001 0.000 0.308 18 V C -1.231 174.783 176.094 -0.133 0.000 1.062 18 V CA -0.764 61.475 62.300 -0.101 0.000 0.901 18 V CB 1.953 33.711 31.823 -0.108 0.000 1.003 18 V HN 1.067 nan 8.190 nan 0.000 0.425 19 K N 7.010 127.349 120.400 -0.102 0.000 2.450 19 K HA 0.634 4.954 4.320 -0.001 0.000 0.257 19 K C -0.842 175.733 176.600 -0.043 0.000 0.953 19 K CA -0.645 55.585 56.287 -0.094 0.000 0.844 19 K CB 1.405 33.859 32.500 -0.076 0.000 1.103 19 K HN 0.786 nan 8.250 nan 0.000 0.429 20 I N 0.392 120.913 120.570 -0.082 0.000 2.648 20 I HA 0.583 4.753 4.170 -0.001 0.000 0.304 20 I C -0.374 175.799 176.117 0.093 0.000 1.009 20 I CA -0.683 60.613 61.300 -0.007 0.000 1.114 20 I CB 2.084 40.058 38.000 -0.045 0.000 1.293 20 I HN 0.557 nan 8.210 nan 0.000 0.449 21 S N 3.909 119.699 115.700 0.150 0.000 2.638 21 S HA 0.726 5.196 4.470 -0.001 0.000 0.302 21 S C -0.873 173.806 174.600 0.131 0.000 1.096 21 S CA -0.701 57.537 58.200 0.063 0.000 0.953 21 S CB 1.758 64.925 63.200 -0.054 0.000 1.107 21 S HN 1.006 nan 8.310 nan 0.000 0.503 22 c N 2.362 120.972 118.600 0.018 0.000 2.679 22 c HA 0.649 5.219 4.570 -0.001 0.000 0.354 22 c C -0.811 173.239 174.090 -0.067 0.000 1.067 22 c CA -0.489 55.839 56.329 -0.001 0.000 1.317 22 c CB -0.025 42.427 42.510 -0.097 0.000 1.843 22 c HN 1.087 nan 8.230 nan 0.000 0.459 23 K N 4.193 124.551 120.400 -0.069 0.000 2.213 23 K HA 0.634 4.954 4.320 -0.001 0.000 0.270 23 K C 0.282 176.860 176.600 -0.037 0.000 1.002 23 K CA -0.097 56.119 56.287 -0.118 0.000 0.868 23 K CB 1.251 33.672 32.500 -0.133 0.000 1.093 23 K HN 0.918 nan 8.250 nan 0.000 0.454 24 G N 1.816 110.607 108.800 -0.014 0.000 2.348 24 G HA2 0.411 4.371 3.960 -0.001 0.000 0.312 24 G HA3 0.411 4.371 3.960 -0.001 0.000 0.312 24 G C -0.852 173.973 174.900 -0.125 0.000 1.126 24 G CA -0.499 44.646 45.100 0.074 0.000 0.865 24 G HN 0.655 nan 8.290 nan 0.000 0.474 25 S N -0.024 115.629 115.700 -0.078 0.000 2.618 25 S HA 0.743 5.212 4.470 -0.001 0.000 0.277 25 S C 0.647 175.226 174.600 -0.034 0.000 1.138 25 S CA 0.086 58.217 58.200 -0.115 0.000 0.844 25 S CB 1.690 64.851 63.200 -0.064 0.000 1.127 25 S HN 2.347 nan 8.310 nan 0.000 0.474 26 G N 0.014 108.789 108.800 -0.042 0.000 2.143 26 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.249 26 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.249 26 G C -0.281 174.691 174.900 0.120 0.000 0.981 26 G CA 0.975 46.088 45.100 0.021 0.000 0.665 26 G HN 2.063 nan 8.290 nan 0.000 0.528 27 Y N -2.937 117.342 120.300 -0.035 0.000 2.689 27 Y HA 0.684 5.234 4.550 -0.001 0.000 0.333 27 Y C -0.042 175.878 175.900 0.033 0.000 1.208 27 Y CA -0.864 57.227 58.100 -0.016 0.000 1.055 27 Y CB 0.294 38.730 38.460 -0.041 0.000 1.304 27 Y HN 0.146 nan 8.280 nan 0.000 0.455 28 T N 3.639 118.255 114.554 0.102 0.000 2.743 28 T HA 0.070 4.419 4.350 -0.001 0.000 0.290 28 T C 0.549 175.253 174.700 0.006 0.000 0.908 28 T CA -0.051 62.065 62.100 0.027 0.000 1.092 28 T CB -0.226 68.691 68.868 0.081 0.000 0.882 28 T HN 0.645 nan 8.240 nan 0.000 0.531 29 F N 4.129 123.880 119.950 -0.332 0.000 2.065 29 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 29 F C 1.936 177.767 175.800 0.050 0.000 1.112 29 F CA 1.440 59.261 58.000 -0.299 0.000 1.212 29 F CB -0.210 38.632 39.000 -0.264 0.000 0.975 29 F HN 0.582 nan 8.300 nan 0.000 0.476 30 I N 0.145 120.769 120.570 0.091 0.000 2.530 30 I HA -0.298 3.871 4.170 -0.001 0.000 0.257 30 I C 1.327 177.507 176.117 0.105 0.000 1.179 30 I CA 1.659 62.995 61.300 0.059 0.000 1.440 30 I CB -0.454 37.642 38.000 0.161 0.000 1.087 30 I HN 0.150 nan 8.210 nan 0.000 0.440 31 D N 0.762 121.230 120.400 0.115 0.000 2.317 31 D HA 0.000 4.640 4.640 -0.001 0.000 0.211 31 D C 0.381 176.752 176.300 0.119 0.000 0.966 31 D CA 0.782 54.846 54.000 0.106 0.000 0.876 31 D CB 0.141 40.995 40.800 0.090 0.000 0.927 31 D HN 0.381 nan 8.370 nan 0.000 0.519 32 E N -0.204 120.098 120.200 0.169 0.000 2.288 32 E HA 0.616 4.966 4.350 -0.001 0.000 0.268 32 E C -0.559 176.111 176.600 0.116 0.000 0.885 32 E CA -0.939 55.548 56.400 0.145 0.000 0.767 32 E CB 2.061 31.771 29.700 0.017 0.000 1.220 32 E HN -0.082 nan 8.360 nan 0.000 0.427 33 A N 2.263 125.184 122.820 0.169 0.000 2.407 33 A HA 0.543 4.863 4.320 -0.001 0.000 0.248 33 A C -0.320 177.260 177.584 -0.008 0.000 1.082 33 A CA -0.199 51.860 52.037 0.037 0.000 0.785 33 A CB 0.273 19.324 19.000 0.085 0.000 1.020 33 A HN 0.509 nan 8.150 nan 0.000 0.489 34 L N 2.519 123.648 121.223 -0.156 0.000 2.385 34 L HA 0.427 4.766 4.340 -0.001 0.000 0.273 34 L C -0.389 176.269 176.870 -0.354 0.000 0.990 34 L CA -0.426 54.294 54.840 -0.201 0.000 0.821 34 L CB 1.793 43.713 42.059 -0.231 0.000 1.279 34 L HN 0.821 nan 8.230 nan 0.000 0.412 35 H N 1.265 120.047 119.070 -0.480 0.000 2.616 35 H HA 0.349 4.905 4.556 -0.000 0.000 0.353 35 H C -1.498 173.371 175.328 -0.765 0.000 1.170 35 H CA -0.565 55.188 56.048 -0.492 0.000 1.212 35 H CB 2.166 31.628 29.762 -0.500 0.000 1.653 35 H HN 0.460 nan 8.280 nan 0.000 0.537 36 W N 0.957 122.031 121.300 -0.376 0.000 2.632 36 W HA 0.484 5.144 4.660 -0.000 0.000 0.328 36 W C -0.896 175.433 176.519 -0.317 0.000 1.044 36 W CA -0.522 56.643 57.345 -0.301 0.000 1.225 36 W CB 1.652 30.947 29.460 -0.275 0.000 1.396 36 W HN 0.144 nan 8.180 nan 0.000 0.499 37 V N 2.955 122.934 119.914 0.109 0.000 2.638 37 V HA 0.379 4.498 4.120 -0.001 0.000 0.306 37 V C -0.384 175.854 176.094 0.240 0.000 1.052 37 V CA -1.621 60.775 62.300 0.159 0.000 0.885 37 V CB 1.731 33.706 31.823 0.253 0.000 0.999 37 V HN 0.437 nan 8.190 nan 0.000 0.424 38 K N 3.405 123.867 120.400 0.103 0.000 2.156 38 K HA 0.572 4.892 4.320 -0.001 0.000 0.271 38 K C -0.673 175.950 176.600 0.038 0.000 0.995 38 K CA -0.479 55.761 56.287 -0.079 0.000 0.890 38 K CB 1.377 33.814 32.500 -0.106 0.000 1.073 38 K HN 0.782 nan 8.250 nan 0.000 0.454 39 Q N 2.861 122.629 119.800 -0.052 0.000 2.309 39 Q HA 0.210 4.550 4.340 -0.001 0.000 0.270 39 Q C -0.833 175.149 176.000 -0.029 0.000 1.023 39 Q CA -0.549 55.282 55.803 0.048 0.000 0.758 39 Q CB 1.519 30.375 28.738 0.197 0.000 1.247 39 Q HN 0.883 nan 8.270 nan 0.000 0.455 40 S N 3.028 118.742 115.700 0.023 0.000 2.666 40 S HA 0.257 4.727 4.470 -0.001 0.000 0.230 40 S C 0.658 175.328 174.600 0.115 0.000 1.146 40 S CA -0.303 57.928 58.200 0.052 0.000 1.162 40 S CB 0.182 63.425 63.200 0.072 0.000 1.085 40 S HN 0.822 nan 8.310 nan 0.000 0.514 41 H N -0.770 118.322 119.070 0.036 0.000 3.266 41 H HA 0.449 5.005 4.556 -0.001 0.000 0.246 41 H C 1.715 177.070 175.328 0.044 0.000 0.998 41 H CA 0.704 56.775 56.048 0.039 0.000 1.152 41 H CB 0.374 30.158 29.762 0.037 0.000 1.466 41 H HN 0.584 nan 8.280 nan 0.000 0.481 42 A N 0.445 123.350 122.820 0.142 0.000 2.081 42 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 42 A C 1.334 178.954 177.584 0.060 0.000 1.158 42 A CA 0.933 53.032 52.037 0.103 0.000 0.724 42 A CB 0.182 19.252 19.000 0.115 0.000 0.826 42 A HN 0.240 nan 8.150 nan 0.000 0.463 43 E N -0.835 119.404 120.200 0.065 0.000 2.995 43 E HA 0.348 4.698 4.350 -0.001 0.000 0.203 43 E C 0.946 177.591 176.600 0.075 0.000 0.980 43 E CA 0.295 56.739 56.400 0.074 0.000 1.172 43 E CB -0.447 29.312 29.700 0.099 0.000 1.088 43 E HN 0.248 nan 8.360 nan 0.000 0.463 44 S N -0.220 115.500 115.700 0.033 0.000 2.093 44 S HA -0.248 4.222 4.470 -0.001 0.000 0.478 44 S C 0.547 175.201 174.600 0.091 0.000 0.965 44 S CA 1.528 59.745 58.200 0.028 0.000 2.887 44 S CB -0.279 62.902 63.200 -0.032 0.000 2.067 44 S HN 0.456 nan 8.310 nan 0.000 0.521 45 L N 1.186 122.479 121.223 0.117 0.000 2.289 45 L HA 0.500 4.839 4.340 -0.001 0.000 0.285 45 L C -0.189 176.820 176.870 0.232 0.000 1.049 45 L CA -0.036 54.918 54.840 0.190 0.000 0.804 45 L CB 1.267 43.454 42.059 0.214 0.000 1.195 45 L HN 0.388 nan 8.230 nan 0.000 0.428 46 E N 2.092 122.452 120.200 0.268 0.000 2.275 46 E HA 0.147 4.497 4.350 -0.001 0.000 0.270 46 E C -1.701 175.101 176.600 0.337 0.000 0.882 46 E CA -0.738 55.861 56.400 0.332 0.000 0.758 46 E CB 2.307 32.242 29.700 0.391 0.000 1.195 46 E HN 0.444 nan 8.360 nan 0.000 0.419 47 W N 5.161 126.582 121.300 0.202 0.000 2.311 47 W HA 0.260 4.920 4.660 -0.001 0.000 0.310 47 W C -0.047 176.529 176.519 0.096 0.000 1.274 47 W CA -0.031 57.408 57.345 0.156 0.000 1.215 47 W CB 0.417 30.006 29.460 0.214 0.000 1.227 47 W HN 0.649 nan 8.180 nan 0.000 0.523 48 I N 4.620 124.854 120.570 -0.560 0.000 2.556 48 I HA 0.323 4.492 4.170 -0.001 0.000 0.251 48 I C 1.445 177.019 176.117 -0.905 0.000 1.105 48 I CA 0.958 61.816 61.300 -0.737 0.000 1.436 48 I CB -0.394 37.189 38.000 -0.696 0.000 1.139 48 I HN 0.576 nan 8.210 nan 0.000 0.438 49 G N -0.312 107.603 108.800 -1.475 0.000 2.320 49 G HA2 0.414 4.374 3.960 -0.001 0.000 0.296 49 G HA3 0.414 4.374 3.960 -0.001 0.000 0.296 49 G C -2.083 172.274 174.900 -0.905 0.000 1.306 49 G CA -0.292 43.930 45.100 -1.462 0.000 0.836 49 G HN -0.130 nan 8.290 nan 0.000 0.517 50 V N -0.054 119.570 119.914 -0.483 0.000 2.841 50 V HA 0.847 4.967 4.120 -0.001 0.000 0.310 50 V C -1.163 174.746 176.094 -0.308 0.000 1.090 50 V CA -0.884 61.188 62.300 -0.380 0.000 0.930 50 V CB 1.653 33.243 31.823 -0.389 0.000 1.014 50 V HN 1.040 nan 8.190 nan 0.000 0.425 51 I N 5.707 126.121 120.570 -0.260 0.000 2.569 51 I HA 0.649 4.819 4.170 -0.001 0.000 0.296 51 I C -0.397 175.569 176.117 -0.252 0.000 1.028 51 I CA -0.754 60.425 61.300 -0.201 0.000 1.082 51 I CB 1.581 39.531 38.000 -0.085 0.000 1.264 51 I HN 0.659 nan 8.210 nan 0.000 0.429 52 R N 7.454 127.761 120.500 -0.322 0.000 2.287 52 R HA 0.312 4.652 4.340 -0.001 0.000 0.316 52 R C -2.147 173.793 176.300 -0.600 0.000 1.050 52 R CA -1.495 54.245 56.100 -0.601 0.000 0.983 52 R CB 1.025 30.825 30.300 -0.835 0.000 1.140 52 R HN 0.425 nan 8.270 nan 0.000 0.528 53 P HA -0.192 nan 4.420 nan 0.000 0.218 53 P C 0.450 177.679 177.300 -0.119 0.000 1.148 53 P CA 1.210 64.197 63.100 -0.188 0.000 0.822 53 P CB -0.002 31.559 31.700 -0.230 0.000 0.784 54 Y N -2.438 117.844 120.300 -0.030 0.000 2.688 54 Y HA 0.375 4.924 4.550 -0.001 0.000 0.311 54 Y C 1.453 177.358 175.900 0.008 0.000 1.185 54 Y CA 0.391 58.489 58.100 -0.004 0.000 1.336 54 Y CB -1.082 37.373 38.460 -0.008 0.000 1.015 54 Y HN -0.097 nan 8.280 nan 0.000 0.522 55 G N -0.704 108.010 108.800 -0.142 0.000 3.912 55 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.203 55 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.203 55 G C -0.493 174.359 174.900 -0.080 0.000 1.112 55 G CA -0.513 44.540 45.100 -0.078 0.000 0.871 55 G HN 0.295 nan 8.290 nan 0.000 0.549 56 E N 2.078 122.204 120.200 -0.124 0.000 2.360 56 E HA 0.406 4.756 4.350 -0.001 0.000 0.269 56 E C -0.169 176.368 176.600 -0.105 0.000 1.022 56 E CA 0.246 56.594 56.400 -0.087 0.000 0.887 56 E CB 0.680 30.329 29.700 -0.085 0.000 0.990 56 E HN 0.249 nan 8.360 nan 0.000 0.426 57 T N 1.794 116.312 114.554 -0.061 0.000 2.887 57 T HA 0.503 4.853 4.350 -0.001 0.000 0.288 57 T C -0.433 174.218 174.700 -0.082 0.000 1.021 57 T CA -1.118 60.901 62.100 -0.136 0.000 1.000 57 T CB 1.283 70.059 68.868 -0.153 0.000 1.034 57 T HN 0.312 nan 8.240 nan 0.000 0.467 58 N N 1.454 120.060 118.700 -0.157 0.000 2.352 58 N HA 0.352 5.092 4.740 -0.001 0.000 0.291 58 N C -1.729 173.719 175.510 -0.104 0.000 1.040 58 N CA -0.453 52.616 53.050 0.030 0.000 0.864 58 N CB 1.995 40.600 38.487 0.196 0.000 1.440 58 N HN 0.618 nan 8.380 nan 0.000 0.483 59 Y N 0.297 120.662 120.300 0.107 0.000 2.387 59 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 59 Y C 0.962 176.991 175.900 0.215 0.000 1.067 59 Y CA -0.898 57.231 58.100 0.048 0.000 1.114 59 Y CB 0.989 39.477 38.460 0.046 0.000 1.208 59 Y HN 0.403 nan 8.280 nan 0.000 0.458 60 N N 2.599 121.527 118.700 0.380 0.000 2.411 60 N HA -0.107 4.633 4.740 -0.001 0.000 0.261 60 N C 1.051 176.794 175.510 0.388 0.000 1.248 60 N CA 0.515 53.880 53.050 0.525 0.000 0.885 60 N CB 0.884 39.757 38.487 0.644 0.000 1.062 60 N HN 0.912 nan 8.380 nan 0.000 0.471 61 Q N 3.642 123.612 119.800 0.283 0.000 2.152 61 Q HA -0.240 4.099 4.340 -0.001 0.000 0.206 61 Q C 1.487 177.542 176.000 0.092 0.000 0.985 61 Q CA 1.615 57.517 55.803 0.164 0.000 0.863 61 Q CB 0.037 28.847 28.738 0.120 0.000 0.904 61 Q HN 0.660 nan 8.270 nan 0.000 0.422 62 K N -0.708 119.733 120.400 0.069 0.000 2.211 62 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 62 K C 0.592 176.953 176.600 -0.397 0.000 1.047 62 K CA 1.211 57.390 56.287 -0.179 0.000 0.935 62 K CB 0.045 32.386 32.500 -0.265 0.000 0.728 62 K HN 0.252 nan 8.250 nan 0.000 0.452 63 F N 0.075 120.081 119.950 0.092 0.000 2.682 63 F HA 0.235 4.762 4.527 -0.001 0.000 0.308 63 F C 1.768 177.571 175.800 0.005 0.000 1.093 63 F CA -0.302 57.738 58.000 0.065 0.000 1.244 63 F CB 0.326 39.382 39.000 0.094 0.000 1.052 63 F HN -0.137 nan 8.300 nan 0.000 0.573 64 K N 0.725 121.184 120.400 0.098 0.000 2.074 64 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 64 K C 0.979 177.488 176.600 -0.152 0.000 1.048 64 K CA 1.944 58.184 56.287 -0.078 0.000 0.926 64 K CB -0.067 32.413 32.500 -0.035 0.000 0.713 64 K HN 0.152 nan 8.250 nan 0.000 0.444 65 D N -0.105 120.250 120.400 -0.075 0.000 2.317 65 D HA -0.091 4.549 4.640 -0.001 0.000 0.211 65 D C 1.693 177.957 176.300 -0.061 0.000 0.966 65 D CA 0.897 54.851 54.000 -0.076 0.000 0.876 65 D CB 0.249 41.018 40.800 -0.052 0.000 0.927 65 D HN 0.128 nan 8.370 nan 0.000 0.519 66 K N 0.554 120.944 120.400 -0.018 0.000 2.214 66 K HA 0.223 4.543 4.320 -0.001 0.000 0.201 66 K C 0.242 176.841 176.600 -0.002 0.000 1.049 66 K CA 0.334 56.634 56.287 0.022 0.000 0.978 66 K CB 0.380 32.950 32.500 0.117 0.000 0.842 66 K HN -0.044 nan 8.250 nan 0.000 0.474 67 A N 0.078 122.906 122.820 0.013 0.000 2.325 67 A HA 0.646 4.966 4.320 -0.001 0.000 0.333 67 A C -0.991 176.583 177.584 -0.017 0.000 1.155 67 A CA -0.521 51.517 52.037 0.003 0.000 0.814 67 A CB 1.256 20.312 19.000 0.093 0.000 1.206 67 A HN 0.208 nan 8.150 nan 0.000 0.482 68 T N 2.627 117.181 114.554 -0.001 0.000 2.879 68 T HA 0.508 4.857 4.350 -0.001 0.000 0.290 68 T C -0.489 174.232 174.700 0.035 0.000 0.993 68 T CA -0.137 62.009 62.100 0.077 0.000 0.975 68 T CB 0.887 69.742 68.868 -0.021 0.000 0.981 68 T HN 0.600 nan 8.240 nan 0.000 0.439 69 M N 3.332 123.008 119.600 0.127 0.000 2.238 69 M HA 0.542 5.022 4.480 -0.001 0.000 0.350 69 M C 0.271 176.607 176.300 0.059 0.000 1.138 69 M CA -0.567 54.718 55.300 -0.024 0.000 1.040 69 M CB 1.699 34.219 32.600 -0.134 0.000 1.639 69 M HN 0.783 nan 8.290 nan 0.000 0.451 70 T N 0.169 114.788 114.554 0.109 0.000 2.865 70 T HA 0.878 5.228 4.350 -0.001 0.000 0.294 70 T C -0.572 174.282 174.700 0.258 0.000 1.119 70 T CA -0.886 61.306 62.100 0.154 0.000 1.007 70 T CB 1.719 70.661 68.868 0.124 0.000 1.225 70 T HN 0.597 nan 8.240 nan 0.000 0.515 71 V N -1.562 118.499 119.914 0.245 0.000 2.962 71 V HA 0.843 4.963 4.120 -0.001 0.000 0.313 71 V C -1.604 174.654 176.094 0.272 0.000 1.099 71 V CA -0.964 61.518 62.300 0.303 0.000 0.971 71 V CB 1.910 33.928 31.823 0.325 0.000 1.028 71 V HN 1.039 nan 8.190 nan 0.000 0.430 72 D N 1.586 122.134 120.400 0.246 0.000 2.461 72 D HA 0.504 5.144 4.640 -0.001 0.000 0.240 72 D C 0.768 177.085 176.300 0.029 0.000 1.094 72 D CA -0.422 53.668 54.000 0.150 0.000 0.868 72 D CB 1.195 42.113 40.800 0.198 0.000 1.062 72 D HN 0.534 nan 8.370 nan 0.000 0.530 73 I N 1.749 122.379 120.570 0.100 0.000 2.226 73 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 73 I C 2.314 178.421 176.117 -0.017 0.000 1.100 73 I CA 1.182 62.553 61.300 0.118 0.000 1.374 73 I CB -0.180 37.929 38.000 0.182 0.000 1.057 73 I HN 0.420 nan 8.210 nan 0.000 0.413 74 S N 0.059 115.752 115.700 -0.013 0.000 2.419 74 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 74 S C 1.815 176.363 174.600 -0.086 0.000 1.019 74 S CA 1.312 59.492 58.200 -0.033 0.000 0.982 74 S CB -0.547 62.646 63.200 -0.012 0.000 0.789 74 S HN 0.548 nan 8.310 nan 0.000 0.490 75 S N -0.358 115.261 115.700 -0.135 0.000 2.578 75 S HA 0.374 4.844 4.470 -0.001 0.000 0.231 75 S C 0.445 174.825 174.600 -0.366 0.000 0.994 75 S CA 0.151 58.243 58.200 -0.179 0.000 0.956 75 S CB -0.323 62.818 63.200 -0.100 0.000 0.870 75 S HN 0.489 nan 8.310 nan 0.000 0.494 76 S N 0.811 116.143 115.700 -0.613 0.000 3.614 76 S HA -0.125 4.345 4.470 -0.001 0.000 0.360 76 S C -0.089 173.619 174.600 -1.488 0.000 1.023 76 S CA 1.011 58.377 58.200 -1.389 0.000 1.114 76 S CB -2.323 60.435 63.200 -0.736 0.000 0.907 76 S HN 0.781 nan 8.310 nan 0.000 0.470 77 T N 1.265 115.203 114.554 -1.026 0.000 2.841 77 T HA 0.711 5.061 4.350 -0.001 0.000 0.285 77 T C 0.048 174.534 174.700 -0.356 0.000 0.991 77 T CA 0.074 61.828 62.100 -0.577 0.000 0.966 77 T CB 1.870 70.451 68.868 -0.478 0.000 0.962 77 T HN 0.569 nan 8.240 nan 0.000 0.438 78 A N 2.892 125.631 122.820 -0.135 0.000 2.306 78 A HA 0.855 5.175 4.320 -0.001 0.000 0.330 78 A C -1.481 176.023 177.584 -0.133 0.000 1.146 78 A CA -0.611 51.473 52.037 0.079 0.000 0.827 78 A CB 0.613 19.814 19.000 0.335 0.000 1.178 78 A HN 0.809 nan 8.150 nan 0.000 0.490 79 Y N 0.088 120.542 120.300 0.257 0.000 2.462 79 Y HA 0.574 5.124 4.550 -0.000 0.000 0.346 79 Y C -0.442 175.297 175.900 -0.268 0.000 0.976 79 Y CA -0.783 57.346 58.100 0.048 0.000 1.044 79 Y CB 2.146 40.594 38.460 -0.020 0.000 1.230 79 Y HN 0.575 nan 8.280 nan 0.000 0.455 80 L N 3.219 124.117 121.223 -0.542 0.000 2.319 80 L HA 0.545 4.885 4.340 -0.001 0.000 0.281 80 L C -0.676 175.907 176.870 -0.480 0.000 1.005 80 L CA -0.517 53.784 54.840 -0.898 0.000 0.828 80 L CB 1.423 42.356 42.059 -1.876 0.000 1.227 80 L HN 0.762 nan 8.230 nan 0.000 0.415 81 E N 4.814 124.823 120.200 -0.319 0.000 2.212 81 E HA 0.840 5.189 4.350 -0.001 0.000 0.270 81 E C -1.722 174.751 176.600 -0.213 0.000 0.956 81 E CA -0.633 55.634 56.400 -0.222 0.000 0.825 81 E CB 1.300 30.914 29.700 -0.143 0.000 1.167 81 E HN 0.709 nan 8.360 nan 0.000 0.400 82 L N 1.954 123.181 121.223 0.007 0.000 2.643 82 L HA 0.346 4.686 4.340 -0.001 0.000 0.256 82 L C -0.673 176.219 176.870 0.037 0.000 0.931 82 L CA -0.750 54.105 54.840 0.025 0.000 0.895 82 L CB 2.182 44.255 42.059 0.023 0.000 1.430 82 L HN 0.794 nan 8.230 nan 0.000 0.419 83 T N -3.322 111.263 114.554 0.052 0.000 2.858 83 T HA 0.336 4.686 4.350 -0.001 0.000 0.285 83 T C 1.072 175.816 174.700 0.072 0.000 1.052 83 T CA 0.037 62.169 62.100 0.054 0.000 1.009 83 T CB 1.641 70.535 68.868 0.044 0.000 1.241 83 T HN 0.661 nan 8.240 nan 0.000 0.542 84 S N 0.457 116.198 115.700 0.069 0.000 2.387 84 S HA -0.210 4.260 4.470 -0.001 0.000 0.230 84 S C 1.511 176.165 174.600 0.089 0.000 1.035 84 S CA 1.379 59.626 58.200 0.080 0.000 1.014 84 S CB -0.915 62.327 63.200 0.069 0.000 0.836 84 S HN 0.763 nan 8.310 nan 0.000 0.466 85 E N 1.676 121.926 120.200 0.083 0.000 2.331 85 E HA -0.139 4.211 4.350 -0.001 0.000 0.199 85 E C 0.988 177.670 176.600 0.137 0.000 1.008 85 E CA 1.103 57.560 56.400 0.094 0.000 0.843 85 E CB -0.441 29.304 29.700 0.075 0.000 0.761 85 E HN 0.700 nan 8.360 nan 0.000 0.507 86 D N 0.514 121.005 120.400 0.152 0.000 2.354 86 D HA 0.023 4.663 4.640 -0.001 0.000 0.209 86 D C 0.059 176.515 176.300 0.261 0.000 1.015 86 D CA 0.160 54.300 54.000 0.233 0.000 0.867 86 D CB 0.233 41.145 40.800 0.186 0.000 0.933 86 D HN -0.106 nan 8.370 nan 0.000 0.520 87 S N 0.869 116.671 115.700 0.170 0.000 2.481 87 S HA 0.446 4.916 4.470 -0.001 0.000 0.282 87 S C 0.296 174.956 174.600 0.099 0.000 1.243 87 S CA -0.248 58.039 58.200 0.145 0.000 1.078 87 S CB 0.898 64.164 63.200 0.110 0.000 0.916 87 S HN 0.348 nan 8.310 nan 0.000 0.495 88 A N 3.486 126.346 122.820 0.066 0.000 2.490 88 A HA 0.594 4.914 4.320 -0.001 0.000 0.292 88 A C -1.362 176.106 177.584 -0.193 0.000 1.047 88 A CA -0.888 51.072 52.037 -0.128 0.000 0.632 88 A CB 0.529 19.323 19.000 -0.343 0.000 1.323 88 A HN 0.624 nan 8.150 nan 0.000 0.448 89 I N 0.745 121.144 120.570 -0.285 0.000 2.365 89 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 89 I C -1.206 174.600 176.117 -0.518 0.000 1.004 89 I CA -0.200 60.917 61.300 -0.305 0.000 1.311 89 I CB 0.877 38.691 38.000 -0.310 0.000 1.401 89 I HN 0.553 nan 8.210 nan 0.000 0.491 90 Y N 5.374 125.570 120.300 -0.173 0.000 2.341 90 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 90 Y C -0.665 175.194 175.900 -0.068 0.000 0.965 90 Y CA -0.608 57.469 58.100 -0.038 0.000 1.108 90 Y CB 1.187 39.679 38.460 0.053 0.000 1.180 90 Y HN 0.323 nan 8.280 nan 0.000 0.458 91 Y N 1.845 122.332 120.300 0.313 0.000 2.420 91 Y HA 0.521 5.071 4.550 -0.001 0.000 0.334 91 Y C 0.412 176.306 175.900 -0.011 0.000 1.094 91 Y CA -1.385 56.842 58.100 0.211 0.000 1.126 91 Y CB 1.166 39.817 38.460 0.318 0.000 1.217 91 Y HN 0.722 nan 8.280 nan 0.000 0.462 92 c N 0.782 119.283 118.600 -0.164 0.000 2.364 92 c HA 1.004 5.574 4.570 -0.001 0.000 0.356 92 c C -0.024 173.758 174.090 -0.514 0.000 1.201 92 c CA -0.757 55.091 56.329 -0.801 0.000 2.227 92 c CB 0.140 41.924 42.510 -1.209 0.000 2.387 92 c HN 1.014 nan 8.230 nan 0.000 0.546 93 A N 2.403 124.791 122.820 -0.721 0.000 2.547 93 A HA 0.782 5.101 4.320 -0.001 0.000 0.297 93 A C -0.778 176.488 177.584 -0.531 0.000 1.056 93 A CA -0.585 50.964 52.037 -0.814 0.000 0.688 93 A CB 1.112 19.070 19.000 -1.737 0.000 1.282 93 A HN 1.046 nan 8.150 nan 0.000 0.400 94 R N 1.070 121.416 120.500 -0.257 0.000 2.368 94 R HA 0.459 4.799 4.340 -0.001 0.000 0.302 94 R C -0.621 175.786 176.300 0.178 0.000 1.002 94 R CA -0.268 55.813 56.100 -0.031 0.000 0.929 94 R CB 0.809 31.068 30.300 -0.069 0.000 1.073 94 R HN 0.922 nan 8.270 nan 0.000 0.464 95 D N 2.679 123.264 120.400 0.309 0.000 2.387 95 D HA 0.084 4.724 4.640 -0.001 0.000 0.251 95 D C 0.068 176.560 176.300 0.320 0.000 1.141 95 D CA -0.629 53.568 54.000 0.328 0.000 0.987 95 D CB 0.454 41.412 40.800 0.263 0.000 1.116 95 D HN 0.641 nan 8.370 nan 0.000 0.491 96 W N 0.112 121.405 121.300 -0.011 0.000 2.357 96 W HA 0.395 5.056 4.660 0.000 0.000 0.386 96 W C -0.392 176.111 176.519 -0.027 0.000 0.889 96 W CA -0.917 56.412 57.345 -0.026 0.000 2.425 96 W CB -1.471 27.976 29.460 -0.021 0.000 1.244 96 W HN 0.770 nan 8.180 nan 0.000 0.646 97 E N 1.548 121.707 120.200 -0.068 0.000 2.637 97 E HA -0.247 4.103 4.350 -0.001 0.000 0.265 97 E C 0.648 177.075 176.600 -0.289 0.000 1.073 97 E CA 0.710 57.034 56.400 -0.126 0.000 0.778 97 E CB -0.329 29.332 29.700 -0.065 0.000 1.362 97 E HN 0.134 nan 8.360 nan 0.000 0.413 98 R N -1.161 119.023 120.500 -0.526 0.000 2.508 98 R HA 0.285 4.625 4.340 -0.001 0.000 0.300 98 R C 1.217 177.250 176.300 -0.445 0.000 0.970 98 R CA 0.731 56.465 56.100 -0.610 0.000 1.102 98 R CB 1.140 30.748 30.300 -1.153 0.000 1.246 98 R HN 0.365 nan 8.270 nan 0.000 0.539 99 G N 0.841 109.442 108.800 -0.331 0.000 3.246 99 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.196 99 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.196 99 G C -0.747 173.999 174.900 -0.257 0.000 2.019 99 G CA -0.628 44.318 45.100 -0.257 0.000 1.385 99 G HN 0.084 nan 8.290 nan 0.000 0.484 100 F N 2.825 122.786 119.950 0.018 0.000 2.499 100 F HA 0.532 5.059 4.527 -0.001 0.000 0.333 100 F C 0.695 176.519 175.800 0.039 0.000 1.138 100 F CA -0.996 56.946 58.000 -0.098 0.000 0.945 100 F CB 1.812 40.444 39.000 -0.613 0.000 1.181 100 F HN 0.249 nan 8.300 nan 0.000 0.435 101 D N 1.028 121.486 120.400 0.097 0.000 2.216 101 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 101 D C -0.235 175.852 176.300 -0.355 0.000 0.960 101 D CA 1.112 54.948 54.000 -0.273 0.000 0.861 101 D CB -0.194 40.139 40.800 -0.778 0.000 0.985 101 D HN 0.385 nan 8.370 nan 0.000 0.493 102 Y N -1.141 119.161 120.300 0.002 0.000 2.376 102 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 102 Y C -0.795 175.119 175.900 0.022 0.000 0.965 102 Y CA -1.191 56.942 58.100 0.054 0.000 1.078 102 Y CB 1.495 39.933 38.460 -0.036 0.000 1.193 102 Y HN -0.202 nan 8.280 nan 0.000 0.452 103 W N 1.184 122.523 121.300 0.066 0.000 2.689 103 W HA 0.689 5.350 4.660 0.001 0.000 0.340 103 W C 0.430 176.982 176.519 0.055 0.000 1.060 103 W CA -1.148 56.194 57.345 -0.005 0.000 1.218 103 W CB 1.407 30.793 29.460 -0.124 0.000 1.410 103 W HN 0.692 nan 8.180 nan 0.000 0.528 104 G N 1.262 110.225 108.800 0.272 0.000 2.651 104 G HA2 0.169 4.128 3.960 -0.001 0.000 0.260 104 G HA3 0.169 4.128 3.960 -0.001 0.000 0.260 104 G C 0.660 175.773 174.900 0.355 0.000 1.216 104 G CA -0.363 44.881 45.100 0.239 0.000 0.913 104 G HN 0.546 nan 8.290 nan 0.000 0.535 105 Q N -0.158 119.791 119.800 0.249 0.000 2.451 105 Q HA 0.235 4.574 4.340 -0.001 0.000 0.206 105 Q C 0.815 176.955 176.000 0.233 0.000 0.947 105 Q CA 0.921 56.864 55.803 0.233 0.000 0.937 105 Q CB -0.311 28.504 28.738 0.129 0.000 1.025 105 Q HN 1.803 nan 8.270 nan 0.000 0.511 106 G N 0.358 109.261 108.800 0.172 0.000 2.721 106 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 106 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 106 G C -0.916 173.940 174.900 -0.073 0.000 1.236 106 G CA -0.225 44.748 45.100 -0.212 0.000 0.786 106 G HN 0.204 nan 8.290 nan 0.000 0.616 107 T N 1.879 116.400 114.554 -0.056 0.000 2.809 107 T HA 0.517 4.866 4.350 -0.001 0.000 0.284 107 T C -0.034 174.687 174.700 0.036 0.000 0.992 107 T CA -0.428 61.688 62.100 0.026 0.000 0.957 107 T CB 1.552 70.478 68.868 0.098 0.000 0.942 107 T HN 1.031 nan 8.240 nan 0.000 0.439 108 L N 5.625 126.850 121.223 0.004 0.000 2.281 108 L HA 0.586 4.926 4.340 -0.001 0.000 0.285 108 L C -0.771 176.127 176.870 0.046 0.000 1.074 108 L CA -0.124 54.723 54.840 0.011 0.000 0.817 108 L CB 0.558 42.599 42.059 -0.030 0.000 1.168 108 L HN 0.410 nan 8.230 nan 0.000 0.434 109 V N 4.493 124.479 119.914 0.121 0.000 2.370 109 V HA 0.466 4.586 4.120 -0.001 0.000 0.283 109 V C 0.093 176.240 176.094 0.089 0.000 1.023 109 V CA -0.456 61.910 62.300 0.110 0.000 0.857 109 V CB 1.516 33.441 31.823 0.169 0.000 0.985 109 V HN 0.838 nan 8.190 nan 0.000 0.443 110 T N 4.607 119.183 114.554 0.036 0.000 2.772 110 T HA 0.444 4.793 4.350 -0.001 0.000 0.288 110 T C -0.217 174.522 174.700 0.065 0.000 0.994 110 T CA -0.344 61.779 62.100 0.038 0.000 0.951 110 T CB 1.416 70.258 68.868 -0.042 0.000 0.933 110 T HN 0.322 nan 8.240 nan 0.000 0.447 111 V N 3.694 123.665 119.914 0.094 0.000 2.385 111 V HA 0.685 4.805 4.120 -0.001 0.000 0.269 111 V C 0.268 176.440 176.094 0.129 0.000 1.043 111 V CA -0.199 62.159 62.300 0.097 0.000 0.906 111 V CB 0.931 32.808 31.823 0.089 0.000 0.995 111 V HN 0.939 nan 8.190 nan 0.000 0.467 112 S N 2.834 118.620 115.700 0.143 0.000 2.543 112 S HA 0.324 4.793 4.470 -0.001 0.000 0.274 112 S C 0.667 175.356 174.600 0.149 0.000 1.149 112 S CA 0.068 58.380 58.200 0.188 0.000 0.866 112 S CB 2.063 65.483 63.200 0.368 0.000 1.111 112 S HN 0.874 nan 8.310 nan 0.000 0.457 113 S N 2.245 118.009 115.700 0.106 0.000 2.558 113 S HA 0.418 4.888 4.470 -0.001 0.000 0.217 113 S C 0.886 175.526 174.600 0.065 0.000 0.975 113 S CA 0.241 58.484 58.200 0.071 0.000 0.912 113 S CB -0.237 62.987 63.200 0.039 0.000 0.776 113 S HN 1.150 nan 8.310 nan 0.000 0.526 114 A N 1.748 124.615 122.820 0.078 0.000 2.371 114 A HA 0.612 4.932 4.320 -0.001 0.000 0.257 114 A C 0.496 178.160 177.584 0.133 0.000 1.089 114 A CA -0.438 51.605 52.037 0.009 0.000 0.794 114 A CB 0.218 19.064 19.000 -0.257 0.000 1.029 114 A HN 0.332 nan 8.150 nan 0.000 0.488 115 S N 0.380 116.130 115.700 0.084 0.000 2.576 115 S HA 0.289 4.759 4.470 -0.001 0.000 0.276 115 S C 0.728 175.486 174.600 0.263 0.000 1.339 115 S CA -0.102 58.181 58.200 0.139 0.000 1.039 115 S CB 0.730 63.978 63.200 0.081 0.000 0.902 115 S HN 0.867 nan 8.310 nan 0.000 0.516 116 T N 1.934 116.648 114.554 0.266 0.000 2.926 116 T HA 0.203 4.553 4.350 -0.001 0.000 0.307 116 T C -0.292 174.577 174.700 0.280 0.000 1.059 116 T CA 0.062 62.361 62.100 0.332 0.000 1.122 116 T CB 0.052 69.059 68.868 0.233 0.000 0.972 116 T HN 0.559 nan 8.240 nan 0.000 0.545 117 K N 2.579 123.178 120.400 0.332 0.000 2.443 117 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 117 K C 0.037 176.740 176.600 0.172 0.000 0.933 117 K CA -0.829 55.586 56.287 0.214 0.000 0.792 117 K CB 1.349 33.950 32.500 0.168 0.000 1.185 117 K HN 0.746 nan 8.250 nan 0.000 0.425 118 G N 3.772 112.647 108.800 0.125 0.000 2.476 118 G HA2 0.354 4.314 3.960 -0.001 0.000 0.269 118 G HA3 0.354 4.314 3.960 -0.001 0.000 0.269 118 G C -2.443 172.452 174.900 -0.008 0.000 1.195 118 G CA -1.122 44.012 45.100 0.056 0.000 0.843 118 G HN 0.457 nan 8.290 nan 0.000 0.545 119 P HA 0.259 nan 4.420 nan 0.000 0.276 119 P C -0.374 176.871 177.300 -0.091 0.000 1.244 119 P CA -0.401 62.677 63.100 -0.038 0.000 0.801 119 P CB 1.476 33.096 31.700 -0.133 0.000 1.006 120 S N 0.213 115.839 115.700 -0.124 0.000 2.541 120 S HA 0.402 4.872 4.470 -0.001 0.000 0.283 120 S C -0.094 174.180 174.600 -0.543 0.000 1.196 120 S CA -0.575 57.414 58.200 -0.352 0.000 1.062 120 S CB 0.710 63.683 63.200 -0.379 0.000 1.009 120 S HN 0.204 nan 8.310 nan 0.000 0.502 121 V N 4.199 123.727 119.914 -0.644 0.000 2.409 121 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 121 V C -1.172 174.558 176.094 -0.607 0.000 1.020 121 V CA -0.567 61.446 62.300 -0.479 0.000 0.848 121 V CB 0.591 32.265 31.823 -0.249 0.000 0.990 121 V HN 0.724 nan 8.190 nan 0.000 0.430 122 F N 5.830 125.802 119.950 0.035 0.000 2.508 122 F HA 0.663 5.190 4.527 -0.001 0.000 0.325 122 F C -2.174 173.663 175.800 0.061 0.000 1.090 122 F CA -2.960 55.066 58.000 0.043 0.000 0.945 122 F CB 1.918 40.944 39.000 0.044 0.000 1.156 122 F HN 0.274 nan 8.300 nan 0.000 0.463 123 P HA 0.241 nan 4.420 nan 0.000 0.275 123 P C -0.910 176.503 177.300 0.188 0.000 1.227 123 P CA -0.158 63.061 63.100 0.199 0.000 0.781 123 P CB 1.295 33.094 31.700 0.165 0.000 0.906 124 L N 2.223 123.558 121.223 0.187 0.000 2.321 124 L HA 0.438 4.778 4.340 -0.001 0.000 0.272 124 L C 0.820 177.761 176.870 0.117 0.000 1.050 124 L CA -0.827 54.098 54.840 0.141 0.000 0.893 124 L CB 0.704 42.851 42.059 0.147 0.000 1.272 124 L HN 0.371 nan 8.230 nan 0.000 0.435 125 A N 5.139 128.016 122.820 0.096 0.000 2.425 125 A HA 0.514 4.834 4.320 -0.001 0.000 0.249 125 A C -2.172 175.444 177.584 0.053 0.000 1.084 125 A CA -1.003 51.084 52.037 0.083 0.000 0.781 125 A CB -0.273 18.772 19.000 0.075 0.000 1.019 125 A HN 0.367 nan 8.150 nan 0.000 0.490 126 P HA 0.207 nan 4.420 nan 0.000 0.271 126 P C -0.203 177.113 177.300 0.026 0.000 1.220 126 P CA 0.212 63.322 63.100 0.017 0.000 0.768 126 P CB 1.116 32.818 31.700 0.003 0.000 0.848 127 S N 0.444 116.155 115.700 0.018 0.000 2.794 127 S HA 0.307 4.777 4.470 -0.001 0.000 0.299 127 S C 1.099 175.706 174.600 0.012 0.000 1.179 127 S CA -0.406 57.805 58.200 0.019 0.000 0.838 127 S CB 0.986 64.198 63.200 0.019 0.000 1.206 127 S HN 0.214 nan 8.310 nan 0.000 0.523 128 S N -0.028 115.679 115.700 0.012 0.000 2.547 128 S HA 0.065 4.534 4.470 -0.001 0.000 0.235 128 S C 0.930 175.534 174.600 0.006 0.000 0.980 128 S CA 0.642 58.847 58.200 0.008 0.000 0.941 128 S CB -0.515 62.690 63.200 0.008 0.000 0.763 128 S HN 0.528 nan 8.310 nan 0.000 0.532 129 K N 1.121 121.525 120.400 0.007 0.000 2.374 129 K HA 0.197 4.516 4.320 -0.001 0.000 0.196 129 K C 0.764 177.367 176.600 0.004 0.000 1.023 129 K CA 0.222 56.511 56.287 0.005 0.000 1.103 129 K CB 0.443 32.946 32.500 0.005 0.000 0.848 129 K HN 0.404 nan 8.250 nan 0.000 0.528 130 S N -0.215 115.488 115.700 0.004 0.000 2.422 130 S HA 0.193 4.663 4.470 -0.001 0.000 0.226 130 S C -0.135 174.462 174.600 -0.006 0.000 1.242 130 S CA -0.684 57.517 58.200 0.001 0.000 1.231 130 S CB 0.468 63.669 63.200 0.002 0.000 1.067 130 S HN -0.026 nan 8.310 nan 0.000 0.462 131 T N 0.885 115.437 114.554 -0.003 0.000 2.861 131 T HA 0.695 5.045 4.350 -0.001 0.000 0.287 131 T C -1.275 173.422 174.700 -0.004 0.000 1.003 131 T CA -0.321 61.776 62.100 -0.006 0.000 0.977 131 T CB 1.743 70.609 68.868 -0.002 0.000 0.996 131 T HN 0.338 nan 8.240 nan 0.000 0.448 132 S N 2.946 118.643 115.700 -0.006 0.000 2.680 132 S HA 0.534 5.004 4.470 -0.001 0.000 0.262 132 S C 0.604 175.201 174.600 -0.004 0.000 1.138 132 S CA 0.377 58.575 58.200 -0.003 0.000 1.072 132 S CB 0.012 63.211 63.200 -0.001 0.000 1.097 132 S HN 1.837 nan 8.310 nan 0.000 0.468 133 G N 2.840 111.638 108.800 -0.002 0.000 2.305 133 G HA2 0.032 3.992 3.960 -0.001 0.000 0.287 133 G HA3 0.032 3.992 3.960 -0.001 0.000 0.287 133 G C 1.312 176.209 174.900 -0.003 0.000 1.036 133 G CA 0.833 45.931 45.100 -0.002 0.000 0.887 133 G HN 2.291 nan 8.290 nan 0.000 0.505 134 G N -2.136 106.662 108.800 -0.003 0.000 2.159 134 G HA2 0.106 4.066 3.960 -0.001 0.000 0.256 134 G HA3 0.106 4.066 3.960 -0.001 0.000 0.256 134 G C 0.723 175.618 174.900 -0.008 0.000 0.977 134 G CA 1.465 46.563 45.100 -0.003 0.000 0.652 134 G HN 2.611 nan 8.290 nan 0.000 0.531 135 T N -2.179 112.367 114.554 -0.013 0.000 2.940 135 T HA 0.903 5.253 4.350 -0.001 0.000 0.288 135 T C -0.092 174.589 174.700 -0.031 0.000 1.033 135 T CA 0.325 62.409 62.100 -0.026 0.000 1.033 135 T CB 2.501 71.351 68.868 -0.031 0.000 1.079 135 T HN 1.764 nan 8.240 nan 0.000 0.496 136 A N 0.935 123.723 122.820 -0.052 0.000 2.365 136 A HA 0.900 5.220 4.320 -0.001 0.000 0.318 136 A C -0.153 177.373 177.584 -0.097 0.000 1.091 136 A CA -0.904 51.098 52.037 -0.058 0.000 0.763 136 A CB 1.225 20.195 19.000 -0.049 0.000 1.248 136 A HN 1.472 nan 8.150 nan 0.000 0.442 137 A N 1.211 123.985 122.820 -0.075 0.000 2.324 137 A HA 0.824 5.143 4.320 -0.001 0.000 0.330 137 A C -0.505 177.021 177.584 -0.096 0.000 1.165 137 A CA -0.391 51.590 52.037 -0.093 0.000 0.813 137 A CB 0.416 19.397 19.000 -0.032 0.000 1.197 137 A HN 1.977 nan 8.150 nan 0.000 0.484 138 L N -0.549 120.580 121.223 -0.156 0.000 2.491 138 L HA 1.088 5.428 4.340 -0.001 0.000 0.254 138 L C 0.027 176.855 176.870 -0.070 0.000 1.048 138 L CA -0.019 54.762 54.840 -0.098 0.000 0.855 138 L CB 1.471 43.447 42.059 -0.138 0.000 1.466 138 L HN 1.330 nan 8.230 nan 0.000 0.409 139 G N -1.391 107.493 108.800 0.140 0.000 2.428 139 G HA2 0.541 4.501 3.960 -0.001 0.000 0.305 139 G HA3 0.541 4.501 3.960 -0.001 0.000 0.305 139 G C -2.020 173.175 174.900 0.492 0.000 1.260 139 G CA -0.220 45.111 45.100 0.385 0.000 0.853 139 G HN 0.820 nan 8.290 nan 0.000 0.480 140 c N -0.492 118.375 118.600 0.445 0.000 2.609 140 c HA 0.702 5.272 4.570 -0.001 0.000 0.313 140 c C -0.494 173.724 174.090 0.212 0.000 1.175 140 c CA -0.559 55.916 56.329 0.244 0.000 1.434 140 c CB 0.763 43.310 42.510 0.062 0.000 2.005 140 c HN 0.807 nan 8.230 nan 0.000 0.471 141 L N 4.287 125.628 121.223 0.198 0.000 2.264 141 L HA 0.696 5.036 4.340 -0.001 0.000 0.289 141 L C -0.576 176.383 176.870 0.147 0.000 1.044 141 L CA 0.272 55.236 54.840 0.205 0.000 0.807 141 L CB 1.051 43.270 42.059 0.266 0.000 1.192 141 L HN 0.521 nan 8.230 nan 0.000 0.425 142 V N 5.916 125.915 119.914 0.141 0.000 2.293 142 V HA 0.434 4.553 4.120 -0.001 0.000 0.275 142 V C -0.012 176.216 176.094 0.223 0.000 1.021 142 V CA -0.661 61.693 62.300 0.090 0.000 0.815 142 V CB 0.807 32.645 31.823 0.025 0.000 1.025 142 V HN 0.748 nan 8.190 nan 0.000 0.448 143 K N 3.059 123.565 120.400 0.177 0.000 2.270 143 K HA 0.487 4.807 4.320 -0.001 0.000 0.255 143 K C -0.867 175.853 176.600 0.199 0.000 0.936 143 K CA -0.481 55.938 56.287 0.221 0.000 0.809 143 K CB 1.077 33.742 32.500 0.275 0.000 1.131 143 K HN 0.611 nan 8.250 nan 0.000 0.427 144 D N 2.231 122.715 120.400 0.139 0.000 2.872 144 D HA -0.193 4.446 4.640 -0.001 0.000 0.248 144 D C -1.397 174.974 176.300 0.118 0.000 1.104 144 D CA 1.180 55.224 54.000 0.074 0.000 0.784 144 D CB -1.381 39.469 40.800 0.083 0.000 1.036 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.405 118.918 120.300 0.039 0.000 2.602 145 Y HA 0.827 5.376 4.550 -0.001 0.000 0.342 145 Y C -1.076 174.955 175.900 0.218 0.000 1.029 145 Y CA -1.751 56.324 58.100 -0.043 0.000 1.080 145 Y CB 1.612 39.844 38.460 -0.381 0.000 1.284 145 Y HN -0.022 nan 8.280 nan 0.000 0.485 146 F N 3.597 123.674 119.950 0.211 0.000 2.635 146 F HA 0.661 5.188 4.527 -0.001 0.000 0.314 146 F C -2.994 173.076 175.800 0.450 0.000 1.119 146 F CA -2.166 56.028 58.000 0.322 0.000 1.000 146 F CB 2.397 41.492 39.000 0.158 0.000 1.278 146 F HN 0.451 nan 8.300 nan 0.000 0.446 147 P HA 0.249 nan 4.420 nan 0.000 0.317 147 P C -0.962 176.323 177.300 -0.024 0.000 1.307 147 P CA -0.196 62.394 63.100 -0.849 0.000 0.749 147 P CB 1.134 32.294 31.700 -0.900 0.000 1.377 148 E N 0.032 120.100 120.200 -0.220 0.000 2.392 148 E HA 0.244 4.594 4.350 -0.001 0.000 0.256 148 E C -1.867 174.700 176.600 -0.056 0.000 1.145 148 E CA -1.332 55.003 56.400 -0.109 0.000 0.929 148 E CB -0.302 29.188 29.700 -0.350 0.000 0.998 148 E HN 0.429 nan 8.360 nan 0.000 0.442 149 P HA 0.227 nan 4.420 nan 0.000 0.289 149 P C -0.925 176.380 177.300 0.008 0.000 1.293 149 P CA -0.557 62.543 63.100 -0.000 0.000 0.897 149 P CB 1.262 32.939 31.700 -0.039 0.000 1.166 150 V N 1.759 121.613 119.914 -0.100 0.000 2.481 150 V HA 0.446 4.566 4.120 -0.001 0.000 0.286 150 V C 0.637 176.662 176.094 -0.115 0.000 1.042 150 V CA -0.038 62.123 62.300 -0.232 0.000 0.928 150 V CB 1.507 32.955 31.823 -0.626 0.000 0.986 150 V HN 0.817 nan 8.190 nan 0.000 0.462 151 T N 2.311 116.805 114.554 -0.099 0.000 2.888 151 T HA 0.810 5.160 4.350 -0.001 0.000 0.284 151 T C -0.850 173.798 174.700 -0.087 0.000 1.017 151 T CA -0.700 61.361 62.100 -0.067 0.000 1.022 151 T CB 1.735 70.574 68.868 -0.048 0.000 1.013 151 T HN 0.326 nan 8.240 nan 0.000 0.465 152 V N 2.653 122.528 119.914 -0.064 0.000 2.638 152 V HA 0.746 4.866 4.120 -0.001 0.000 0.306 152 V C 0.062 176.104 176.094 -0.086 0.000 1.052 152 V CA -0.826 61.405 62.300 -0.115 0.000 0.885 152 V CB 1.788 33.554 31.823 -0.095 0.000 0.999 152 V HN 1.284 nan 8.190 nan 0.000 0.424 153 S N 2.465 118.068 115.700 -0.161 0.000 2.638 153 S HA 0.823 5.293 4.470 -0.001 0.000 0.302 153 S C -1.630 172.824 174.600 -0.244 0.000 1.096 153 S CA -0.779 57.374 58.200 -0.077 0.000 0.953 153 S CB 1.853 65.038 63.200 -0.025 0.000 1.107 153 S HN 0.538 nan 8.310 nan 0.000 0.503 154 W N 0.851 122.162 121.300 0.018 0.000 2.587 154 W HA 0.531 5.192 4.660 0.003 0.000 0.324 154 W C -0.159 176.387 176.519 0.045 0.000 1.040 154 W CA -0.253 57.117 57.345 0.042 0.000 1.222 154 W CB 0.840 30.331 29.460 0.053 0.000 1.381 154 W HN 0.827 nan 8.180 nan 0.000 0.483 155 N N 1.980 120.824 118.700 0.240 0.000 2.725 155 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 155 N C 0.161 175.721 175.510 0.083 0.000 1.031 155 N CA 1.625 54.765 53.050 0.150 0.000 0.720 155 N CB -1.700 36.893 38.487 0.178 0.000 0.930 155 N HN 0.531 nan 8.380 nan 0.000 0.543 156 S N -2.780 112.944 115.700 0.041 0.000 3.587 156 S HA -0.151 4.319 4.470 -0.001 0.000 0.337 156 S C 1.367 175.986 174.600 0.032 0.000 1.119 156 S CA 1.820 60.030 58.200 0.017 0.000 0.976 156 S CB -1.535 61.670 63.200 0.009 0.000 0.922 156 S HN 1.666 nan 8.310 nan 0.000 0.503 157 G N -0.501 108.334 108.800 0.058 0.000 2.195 157 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.246 157 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.246 157 G C 0.816 175.757 174.900 0.069 0.000 0.984 157 G CA 0.834 45.971 45.100 0.062 0.000 0.633 157 G HN 1.699 nan 8.290 nan 0.000 0.525 158 A N -0.923 121.942 122.820 0.075 0.000 2.119 158 A HA 0.565 4.885 4.320 -0.001 0.000 0.217 158 A C 1.102 178.736 177.584 0.082 0.000 1.153 158 A CA 1.666 53.743 52.037 0.066 0.000 0.692 158 A CB 0.075 19.108 19.000 0.054 0.000 0.799 158 A HN 1.326 nan 8.150 nan 0.000 0.458 159 L N 0.625 121.924 121.223 0.128 0.000 2.316 159 L HA 0.508 4.848 4.340 -0.001 0.000 0.280 159 L C 0.737 177.668 176.870 0.102 0.000 1.006 159 L CA 0.800 55.715 54.840 0.124 0.000 0.836 159 L CB 1.417 43.595 42.059 0.198 0.000 1.221 159 L HN 0.247 nan 8.230 nan 0.000 0.418 160 T N -1.352 113.222 114.554 0.034 0.000 3.010 160 T HA 0.213 4.563 4.350 -0.001 0.000 0.252 160 T C 0.705 175.370 174.700 -0.059 0.000 0.963 160 T CA 0.130 62.235 62.100 0.008 0.000 0.952 160 T CB -0.132 68.745 68.868 0.016 0.000 1.182 160 T HN 0.416 nan 8.240 nan 0.000 0.495 161 S N 1.477 117.139 115.700 -0.063 0.000 2.537 161 S HA 0.450 4.919 4.470 -0.001 0.000 0.286 161 S C 1.566 176.064 174.600 -0.169 0.000 1.299 161 S CA 0.547 58.689 58.200 -0.095 0.000 1.067 161 S CB 0.108 63.269 63.200 -0.065 0.000 0.864 161 S HN 1.149 nan 8.310 nan 0.000 0.494 162 G N 1.923 110.590 108.800 -0.222 0.000 2.155 162 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 162 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 162 G C 0.148 174.740 174.900 -0.514 0.000 0.983 162 G CA 0.147 45.047 45.100 -0.334 0.000 0.676 162 G HN 0.695 nan 8.290 nan 0.000 0.528 163 V N 2.254 121.902 119.914 -0.444 0.000 2.530 163 V HA 0.434 4.554 4.120 -0.001 0.000 0.282 163 V C 0.261 176.046 176.094 -0.514 0.000 1.048 163 V CA -0.436 61.621 62.300 -0.404 0.000 0.997 163 V CB 1.231 32.949 31.823 -0.175 0.000 0.987 163 V HN 0.366 nan 8.190 nan 0.000 0.477 164 H N 2.402 121.371 119.070 -0.168 0.000 2.800 164 H HA 0.354 4.908 4.556 -0.004 0.000 0.322 164 H C -0.362 174.782 175.328 -0.307 0.000 0.979 164 H CA -0.458 55.387 56.048 -0.339 0.000 1.277 164 H CB 1.641 31.066 29.762 -0.561 0.000 1.484 164 H HN 0.521 nan 8.280 nan 0.000 0.512 165 T N 5.219 119.715 114.554 -0.096 0.000 2.753 165 T HA 0.266 4.616 4.350 -0.001 0.000 0.297 165 T C 0.426 175.119 174.700 -0.011 0.000 0.981 165 T CA -0.453 61.669 62.100 0.037 0.000 0.956 165 T CB -0.147 68.781 68.868 0.101 0.000 0.936 165 T HN 0.190 nan 8.240 nan 0.000 0.463 166 F N 3.659 123.687 119.950 0.131 0.000 2.410 166 F HA 0.350 4.876 4.527 -0.001 0.000 0.334 166 F C -1.550 174.307 175.800 0.094 0.000 1.134 166 F CA -2.363 55.698 58.000 0.101 0.000 1.227 166 F CB -0.023 39.031 39.000 0.091 0.000 1.194 166 F HN 0.332 nan 8.300 nan 0.000 0.571 167 P HA 0.037 nan 4.420 nan 0.000 0.264 167 P C -0.808 176.612 177.300 0.200 0.000 1.183 167 P CA -0.112 63.096 63.100 0.180 0.000 0.763 167 P CB 0.291 32.077 31.700 0.144 0.000 0.807 168 A N 3.146 126.070 122.820 0.172 0.000 2.483 168 A HA 0.370 4.690 4.320 -0.001 0.000 0.238 168 A C 0.363 178.067 177.584 0.200 0.000 1.070 168 A CA -0.166 51.993 52.037 0.202 0.000 0.770 168 A CB -0.239 18.854 19.000 0.155 0.000 1.008 168 A HN 0.477 nan 8.150 nan 0.000 0.497 169 V N 0.705 120.732 119.914 0.188 0.000 2.732 169 V HA 0.714 4.834 4.120 -0.001 0.000 0.310 169 V C -0.219 175.954 176.094 0.131 0.000 1.053 169 V CA -1.091 61.293 62.300 0.140 0.000 0.957 169 V CB 1.377 33.240 31.823 0.067 0.000 1.018 169 V HN 0.870 nan 8.190 nan 0.000 0.452 170 L N 3.687 124.936 121.223 0.043 0.000 2.260 170 L HA 0.483 4.822 4.340 -0.001 0.000 0.289 170 L C 0.346 177.138 176.870 -0.129 0.000 1.057 170 L CA 0.410 55.154 54.840 -0.159 0.000 0.811 170 L CB 0.712 42.679 42.059 -0.153 0.000 1.184 170 L HN 0.906 nan 8.230 nan 0.000 0.429 171 Q N 1.916 121.617 119.800 -0.165 0.000 2.396 171 Q HA 0.185 4.524 4.340 -0.001 0.000 0.221 171 Q C 1.317 177.246 176.000 -0.117 0.000 1.025 171 Q CA 0.347 56.084 55.803 -0.110 0.000 0.946 171 Q CB 0.821 29.503 28.738 -0.093 0.000 1.224 171 Q HN 0.842 nan 8.270 nan 0.000 0.539 172 S N -0.379 115.272 115.700 -0.082 0.000 2.399 172 S HA -0.204 4.265 4.470 -0.001 0.000 0.231 172 S C 1.871 176.415 174.600 -0.093 0.000 1.022 172 S CA 1.397 59.551 58.200 -0.076 0.000 0.983 172 S CB -0.471 62.697 63.200 -0.054 0.000 0.803 172 S HN 0.697 nan 8.310 nan 0.000 0.480 173 S N 1.160 116.801 115.700 -0.099 0.000 2.469 173 S HA 0.229 4.699 4.470 -0.001 0.000 0.238 173 S C 1.836 176.338 174.600 -0.163 0.000 0.998 173 S CA 0.918 59.051 58.200 -0.111 0.000 0.957 173 S CB -1.130 62.014 63.200 -0.093 0.000 0.764 173 S HN 1.574 nan 8.310 nan 0.000 0.514 174 G N 0.391 109.070 108.800 -0.201 0.000 2.175 174 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 174 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 174 G C -0.063 174.622 174.900 -0.359 0.000 0.982 174 G CA 0.227 45.158 45.100 -0.282 0.000 0.641 174 G HN 0.543 nan 8.290 nan 0.000 0.527 175 L N -0.125 120.929 121.223 -0.281 0.000 2.379 175 L HA 0.670 5.010 4.340 -0.001 0.000 0.269 175 L C 0.655 177.288 176.870 -0.395 0.000 1.084 175 L CA -1.348 53.348 54.840 -0.240 0.000 0.802 175 L CB 0.643 42.635 42.059 -0.112 0.000 1.175 175 L HN 0.080 nan 8.230 nan 0.000 0.448 176 Y N -0.132 119.959 120.300 -0.348 0.000 2.403 176 Y HA 0.439 4.989 4.550 -0.001 0.000 0.323 176 Y C 0.360 175.934 175.900 -0.544 0.000 1.226 176 Y CA -0.276 57.502 58.100 -0.536 0.000 1.235 176 Y CB 1.800 39.718 38.460 -0.902 0.000 1.248 176 Y HN 0.438 nan 8.280 nan 0.000 0.489 177 S N 1.869 117.547 115.700 -0.037 0.000 2.540 177 S HA 0.767 5.236 4.470 -0.001 0.000 0.275 177 S C -1.674 173.072 174.600 0.243 0.000 1.123 177 S CA -0.749 57.536 58.200 0.142 0.000 0.907 177 S CB 1.585 64.848 63.200 0.106 0.000 1.081 177 S HN 0.516 nan 8.310 nan 0.000 0.476 178 L N 0.034 121.452 121.223 0.324 0.000 2.409 178 L HA 1.019 5.359 4.340 -0.001 0.000 0.255 178 L C -0.529 176.484 176.870 0.238 0.000 1.027 178 L CA -0.672 54.333 54.840 0.274 0.000 0.834 178 L CB 1.579 43.822 42.059 0.307 0.000 1.426 178 L HN 0.612 nan 8.230 nan 0.000 0.411 179 S N -0.297 115.561 115.700 0.263 0.000 2.566 179 S HA 0.870 5.340 4.470 -0.001 0.000 0.298 179 S C -0.542 174.319 174.600 0.436 0.000 1.083 179 S CA -0.480 57.895 58.200 0.292 0.000 0.978 179 S CB 1.550 64.868 63.200 0.197 0.000 1.073 179 S HN 1.032 nan 8.310 nan 0.000 0.491 180 S N 0.994 116.934 115.700 0.400 0.000 2.561 180 S HA 0.718 5.187 4.470 -0.001 0.000 0.303 180 S C -0.565 174.331 174.600 0.493 0.000 1.110 180 S CA -0.478 57.993 58.200 0.451 0.000 1.034 180 S CB 0.501 63.966 63.200 0.443 0.000 1.010 180 S HN 1.535 nan 8.310 nan 0.000 0.482 181 V N 2.408 122.521 119.914 0.332 0.000 3.074 181 V HA 1.017 5.136 4.120 -0.001 0.000 0.314 181 V C -0.714 175.264 176.094 -0.194 0.000 1.117 181 V CA -0.702 61.675 62.300 0.128 0.000 1.014 181 V CB 1.552 33.514 31.823 0.232 0.000 1.057 181 V HN 0.745 nan 8.190 nan 0.000 0.438 182 V N 1.622 121.301 119.914 -0.392 0.000 2.932 182 V HA 0.795 4.915 4.120 -0.001 0.000 0.307 182 V C -0.216 175.653 176.094 -0.374 0.000 1.147 182 V CA 0.507 62.498 62.300 -0.515 0.000 0.951 182 V CB 2.682 33.968 31.823 -0.894 0.000 1.031 182 V HN 1.504 nan 8.190 nan 0.000 0.426 183 T N 3.391 117.773 114.554 -0.285 0.000 2.824 183 T HA 0.836 5.185 4.350 -0.001 0.000 0.280 183 T C -0.419 174.140 174.700 -0.234 0.000 0.995 183 T CA -0.193 61.782 62.100 -0.209 0.000 1.009 183 T CB 1.363 70.167 68.868 -0.107 0.000 0.955 183 T HN 1.585 nan 8.240 nan 0.000 0.452 184 V N -0.918 118.863 119.914 -0.221 0.000 3.160 184 V HA 0.826 4.946 4.120 -0.001 0.000 0.310 184 V C -3.222 172.823 176.094 -0.082 0.000 1.181 184 V CA -3.306 58.885 62.300 -0.181 0.000 1.047 184 V CB 1.376 32.994 31.823 -0.342 0.000 1.068 184 V HN 0.655 nan 8.190 nan 0.000 0.441 185 P HA 0.202 nan 4.420 nan 0.000 0.268 185 P C 0.948 178.255 177.300 0.011 0.000 1.204 185 P CA 0.533 63.634 63.100 0.002 0.000 0.768 185 P CB 0.992 32.707 31.700 0.025 0.000 0.842 186 S N 1.409 117.111 115.700 0.004 0.000 2.423 186 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 186 S C 1.766 176.383 174.600 0.028 0.000 1.014 186 S CA 1.397 59.605 58.200 0.013 0.000 0.965 186 S CB -1.260 61.943 63.200 0.006 0.000 0.785 186 S HN 0.502 nan 8.310 nan 0.000 0.495 187 S N 2.077 117.793 115.700 0.026 0.000 2.423 187 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 187 S C 1.687 176.308 174.600 0.035 0.000 1.014 187 S CA 0.839 59.054 58.200 0.026 0.000 0.965 187 S CB -0.734 62.478 63.200 0.019 0.000 0.785 187 S HN 0.784 nan 8.310 nan 0.000 0.495 188 S N 0.385 116.117 115.700 0.053 0.000 2.575 188 S HA 0.408 4.878 4.470 -0.001 0.000 0.237 188 S C 1.185 175.838 174.600 0.088 0.000 0.975 188 S CA -0.509 57.727 58.200 0.059 0.000 0.960 188 S CB -0.517 62.720 63.200 0.062 0.000 0.822 188 S HN 0.425 nan 8.310 nan 0.000 0.472 189 L N 1.043 122.327 121.223 0.100 0.000 2.265 189 L HA 0.030 4.369 4.340 -0.001 0.000 0.215 189 L C 2.560 179.480 176.870 0.083 0.000 1.117 189 L CA 1.310 56.229 54.840 0.132 0.000 0.782 189 L CB -0.631 41.489 42.059 0.102 0.000 0.914 189 L HN 0.604 nan 8.230 nan 0.000 0.441 190 G N -1.286 107.543 108.800 0.050 0.000 2.623 190 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.214 190 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.214 190 G C 1.508 176.414 174.900 0.010 0.000 1.138 190 G CA 1.010 46.127 45.100 0.029 0.000 0.794 190 G HN 0.449 nan 8.290 nan 0.000 0.535 191 T N -3.510 111.044 114.554 -0.000 0.000 2.964 191 T HA 0.250 4.600 4.350 -0.001 0.000 0.249 191 T C 0.784 175.442 174.700 -0.070 0.000 1.000 191 T CA -0.204 61.881 62.100 -0.024 0.000 0.992 191 T CB 0.445 69.305 68.868 -0.014 0.000 1.087 191 T HN 0.008 nan 8.240 nan 0.000 0.489 192 Q N 1.827 121.559 119.800 -0.114 0.000 2.214 192 Q HA 0.583 4.923 4.340 -0.001 0.000 0.251 192 Q C -0.815 174.922 176.000 -0.438 0.000 0.936 192 Q CA -0.102 55.523 55.803 -0.297 0.000 0.894 192 Q CB 1.530 30.035 28.738 -0.390 0.000 1.252 192 Q HN 0.188 nan 8.270 nan 0.000 0.448 193 T N 2.126 116.380 114.554 -0.501 0.000 2.797 193 T HA 0.552 4.902 4.350 -0.001 0.000 0.279 193 T C -1.001 173.403 174.700 -0.492 0.000 0.991 193 T CA -0.344 61.541 62.100 -0.358 0.000 0.979 193 T CB 0.264 69.046 68.868 -0.143 0.000 0.943 193 T HN 0.223 nan 8.240 nan 0.000 0.444 194 Y N 2.629 123.009 120.300 0.133 0.000 2.326 194 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 194 Y C -0.067 176.021 175.900 0.313 0.000 0.962 194 Y CA -1.189 57.060 58.100 0.248 0.000 1.167 194 Y CB 0.878 39.467 38.460 0.214 0.000 1.148 194 Y HN 0.465 nan 8.280 nan 0.000 0.463 195 I N 3.885 124.709 120.570 0.424 0.000 2.447 195 I HA 0.370 4.540 4.170 -0.001 0.000 0.287 195 I C -0.596 175.432 176.117 -0.149 0.000 1.023 195 I CA -0.893 60.489 61.300 0.137 0.000 1.083 195 I CB 1.348 39.377 38.000 0.048 0.000 1.245 195 I HN 0.671 nan 8.210 nan 0.000 0.434 196 c N 2.917 121.169 118.600 -0.580 0.000 2.369 196 c HA 0.571 5.141 4.570 -0.001 0.000 0.358 196 c C -0.091 173.686 174.090 -0.522 0.000 1.274 196 c CA -0.813 54.856 56.329 -1.100 0.000 1.935 196 c CB -0.719 40.948 42.510 -1.404 0.000 2.431 196 c HN 0.800 nan 8.230 nan 0.000 0.545 197 N N 2.169 120.603 118.700 -0.444 0.000 2.469 197 N HA 0.546 5.286 4.740 -0.001 0.000 0.253 197 N C -0.983 174.386 175.510 -0.235 0.000 0.970 197 N CA -0.465 52.434 53.050 -0.250 0.000 0.940 197 N CB 1.635 40.023 38.487 -0.164 0.000 1.128 197 N HN 0.637 nan 8.380 nan 0.000 0.503 198 V N 2.263 122.058 119.914 -0.197 0.000 2.398 198 V HA 0.407 4.527 4.120 -0.001 0.000 0.286 198 V C -0.408 175.610 176.094 -0.126 0.000 1.026 198 V CA -0.770 61.426 62.300 -0.174 0.000 0.868 198 V CB 1.241 32.953 31.823 -0.184 0.000 0.982 198 V HN 0.645 nan 8.190 nan 0.000 0.443 199 N N 1.972 120.605 118.700 -0.112 0.000 2.314 199 N HA 0.488 5.228 4.740 -0.001 0.000 0.294 199 N C -1.049 174.428 175.510 -0.054 0.000 1.029 199 N CA -0.567 52.437 53.050 -0.077 0.000 0.845 199 N CB 1.392 39.835 38.487 -0.073 0.000 1.321 199 N HN 0.822 nan 8.380 nan 0.000 0.481 200 H N 0.705 119.689 119.070 -0.144 0.000 2.854 200 H HA 0.266 4.822 4.556 -0.001 0.000 0.275 200 H C 0.647 175.927 175.328 -0.081 0.000 1.198 200 H CA -0.512 55.448 56.048 -0.147 0.000 1.489 200 H CB 0.773 30.428 29.762 -0.177 0.000 1.519 200 H HN 0.344 nan 8.280 nan 0.000 0.503 201 K N 4.286 124.506 120.400 -0.300 0.000 2.063 201 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 201 K C -1.090 175.352 176.600 -0.263 0.000 1.048 201 K CA 1.573 57.725 56.287 -0.224 0.000 0.928 201 K CB -0.747 31.658 32.500 -0.159 0.000 0.713 201 K HN 0.485 nan 8.250 nan 0.000 0.442 202 P HA -0.105 nan 4.420 nan 0.000 0.219 202 P C 0.652 177.891 177.300 -0.102 0.000 1.146 202 P CA 1.580 64.524 63.100 -0.261 0.000 0.808 202 P CB -0.013 31.507 31.700 -0.300 0.000 0.779 203 S N -2.826 112.841 115.700 -0.055 0.000 2.540 203 S HA 0.127 4.596 4.470 -0.001 0.000 0.218 203 S C 0.504 175.140 174.600 0.059 0.000 0.977 203 S CA -0.252 58.020 58.200 0.119 0.000 0.918 203 S CB -1.176 62.219 63.200 0.325 0.000 0.806 203 S HN 0.013 nan 8.310 nan 0.000 0.496 204 N N 1.032 119.730 118.700 -0.003 0.000 2.740 204 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 204 N C -1.095 174.420 175.510 0.008 0.000 1.062 204 N CA 1.133 54.178 53.050 -0.008 0.000 0.704 204 N CB -1.801 36.683 38.487 -0.004 0.000 0.968 204 N HN 0.429 nan 8.380 nan 0.000 0.547 205 T N 0.990 115.561 114.554 0.028 0.000 2.767 205 T HA 0.363 4.712 4.350 -0.001 0.000 0.288 205 T C 0.238 174.930 174.700 -0.013 0.000 0.963 205 T CA -0.274 61.838 62.100 0.020 0.000 1.019 205 T CB 1.211 70.109 68.868 0.051 0.000 0.923 205 T HN 0.044 nan 8.240 nan 0.000 0.468 206 K N 2.926 123.309 120.400 -0.029 0.000 2.604 206 K HA 0.600 4.920 4.320 -0.001 0.000 0.247 206 K C -1.344 175.222 176.600 -0.056 0.000 0.956 206 K CA -0.617 55.642 56.287 -0.047 0.000 0.896 206 K CB 2.122 34.596 32.500 -0.042 0.000 1.131 206 K HN 0.293 nan 8.250 nan 0.000 0.440 207 V N 2.225 122.092 119.914 -0.077 0.000 2.823 207 V HA 0.383 4.502 4.120 -0.001 0.000 0.312 207 V C -1.127 174.904 176.094 -0.105 0.000 1.072 207 V CA -0.806 61.443 62.300 -0.085 0.000 0.937 207 V CB 2.430 34.193 31.823 -0.101 0.000 1.013 207 V HN 0.710 nan 8.190 nan 0.000 0.430 208 D N 2.154 122.498 120.400 -0.093 0.000 2.780 208 D HA 0.658 5.298 4.640 -0.001 0.000 0.242 208 D C -1.028 175.221 176.300 -0.085 0.000 1.135 208 D CA -0.633 53.305 54.000 -0.104 0.000 0.859 208 D CB 2.203 42.956 40.800 -0.078 0.000 1.530 208 D HN 0.407 nan 8.370 nan 0.000 0.493 209 K N 1.324 121.665 120.400 -0.099 0.000 2.507 209 K HA 0.312 4.631 4.320 -0.001 0.000 0.252 209 K C -1.277 175.322 176.600 -0.002 0.000 0.943 209 K CA -0.864 55.395 56.287 -0.046 0.000 0.808 209 K CB 1.279 33.748 32.500 -0.051 0.000 1.142 209 K HN 0.243 nan 8.250 nan 0.000 0.426 210 K N 3.559 123.983 120.400 0.040 0.000 2.339 210 K HA 0.248 4.567 4.320 -0.001 0.000 0.286 210 K C -1.014 175.667 176.600 0.136 0.000 1.050 210 K CA -0.518 55.824 56.287 0.092 0.000 0.956 210 K CB 0.700 33.240 32.500 0.067 0.000 0.990 210 K HN 0.373 nan 8.250 nan 0.000 0.475 211 V N 5.400 125.448 119.914 0.224 0.000 2.318 211 V HA 0.212 4.332 4.120 -0.001 0.000 0.271 211 V C -0.366 175.858 176.094 0.217 0.000 1.030 211 V CA -0.555 61.889 62.300 0.238 0.000 0.844 211 V CB 0.903 32.932 31.823 0.343 0.000 1.015 211 V HN 0.840 nan 8.190 nan 0.000 0.460 212 E N 5.532 125.824 120.200 0.153 0.000 2.221 212 E HA 0.471 4.820 4.350 -0.001 0.000 0.268 212 E C -2.594 174.069 176.600 0.104 0.000 0.933 212 E CA -2.139 54.337 56.400 0.127 0.000 0.809 212 E CB 1.836 31.592 29.700 0.093 0.000 1.190 212 E HN 0.424 nan 8.360 nan 0.000 0.406 213 P HA 0.012 nan 4.420 nan 0.000 0.266 213 P C -0.421 176.913 177.300 0.057 0.000 1.195 213 P CA 0.355 63.496 63.100 0.068 0.000 0.768 213 P CB 0.321 32.057 31.700 0.061 0.000 0.838 214 K N 0.000 120.429 120.400 0.049 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.312 56.287 0.042 0.000 0.838 214 K CB 0.000 32.524 32.500 0.039 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543