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 2aj3_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLLESGPGV VKPSETLSLT cTVSGASVNN YYWTWVRQPP GKGLEWIGNV DATA SEQUENCE YDSGDTNYNP SLSSRLSLSM DTSKNQFSLR VTAADTATYY cARYHRHFFD DATA SEQUENCE YWGRGTLVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.897 176.094 -0.328 0.000 1.182 2 V CA 0.000 62.062 62.300 -0.397 0.000 1.235 2 V CB 0.000 31.663 31.823 -0.267 0.000 1.184 3 Q N 1.699 121.415 119.800 -0.140 0.000 2.280 3 Q HA 0.699 4.764 4.340 -0.457 0.000 0.259 3 Q C -1.593 174.392 176.000 -0.026 0.000 0.964 3 Q CA -0.513 55.249 55.803 -0.068 0.000 0.844 3 Q CB 2.875 31.579 28.738 -0.057 0.000 1.334 3 Q HN 0.243 nan 8.270 nan 0.000 0.423 4 L N 1.966 123.198 121.223 0.015 0.000 2.365 4 L HA 0.631 4.697 4.340 -0.457 0.000 0.267 4 L C -0.574 176.273 176.870 -0.038 0.000 1.033 4 L CA -0.840 53.983 54.840 -0.028 0.000 0.802 4 L CB 1.157 43.236 42.059 0.033 0.000 1.267 4 L HN 0.637 nan 8.230 nan 0.000 0.457 5 L N 1.770 122.935 121.223 -0.098 0.000 2.811 5 L HA 0.253 4.318 4.340 -0.457 0.000 0.251 5 L C -0.223 176.596 176.870 -0.086 0.000 0.971 5 L CA -0.367 54.435 54.840 -0.063 0.000 0.990 5 L CB 0.712 42.735 42.059 -0.060 0.000 1.320 5 L HN 0.675 nan 8.230 nan 0.000 0.473 6 E N 1.766 121.946 120.200 -0.032 0.000 2.404 6 E HA 0.472 4.548 4.350 -0.457 0.000 0.261 6 E C -0.572 176.035 176.600 0.012 0.000 1.074 6 E CA -0.290 56.124 56.400 0.025 0.000 0.917 6 E CB 1.558 31.349 29.700 0.152 0.000 0.965 6 E HN 0.451 nan 8.360 nan 0.000 0.433 7 S N 0.260 115.969 115.700 0.014 0.000 2.592 7 S HA 0.662 4.857 4.470 -0.457 0.000 0.275 7 S C -0.742 173.831 174.600 -0.044 0.000 1.169 7 S CA 0.085 58.271 58.200 -0.024 0.000 0.958 7 S CB 1.089 64.261 63.200 -0.046 0.000 1.095 7 S HN 0.918 nan 8.310 nan 0.000 0.471 8 G N 3.132 111.896 108.800 -0.061 0.000 2.619 8 G HA2 0.704 4.390 3.960 -0.457 0.000 0.305 8 G HA3 0.704 4.390 3.960 -0.457 0.000 0.305 8 G C -3.215 171.634 174.900 -0.086 0.000 1.330 8 G CA -0.748 44.295 45.100 -0.095 0.000 0.789 8 G HN 0.670 nan 8.290 nan 0.000 0.487 9 P HA 0.306 nan 4.420 nan 0.000 0.277 9 P C 0.773 178.031 177.300 -0.069 0.000 1.240 9 P CA 0.274 63.329 63.100 -0.075 0.000 0.798 9 P CB 1.687 33.342 31.700 -0.075 0.000 0.979 10 G N 0.854 109.620 108.800 -0.057 0.000 2.453 10 G HA2 0.125 3.811 3.960 -0.457 0.000 0.215 10 G HA3 0.125 3.811 3.960 -0.457 0.000 0.215 10 G C 0.195 175.074 174.900 -0.035 0.000 1.147 10 G CA 0.266 45.332 45.100 -0.057 0.000 0.802 10 G HN 0.435 nan 8.290 nan 0.000 0.535 11 V N 0.013 119.918 119.914 -0.015 0.000 2.823 11 V HA 0.653 4.499 4.120 -0.457 0.000 0.312 11 V C -0.892 175.222 176.094 0.033 0.000 1.072 11 V CA -0.728 61.601 62.300 0.048 0.000 0.937 11 V CB 2.367 34.263 31.823 0.120 0.000 1.013 11 V HN -0.062 nan 8.190 nan 0.000 0.430 12 V N 3.011 122.953 119.914 0.046 0.000 2.668 12 V HA 0.403 4.249 4.120 -0.457 0.000 0.304 12 V C -0.252 175.860 176.094 0.029 0.000 1.071 12 V CA -1.149 61.156 62.300 0.009 0.000 0.894 12 V CB 1.894 33.693 31.823 -0.040 0.000 1.008 12 V HN 0.836 nan 8.190 nan 0.000 0.425 13 K N 4.260 124.671 120.400 0.018 0.000 2.258 13 K HA 0.362 4.407 4.320 -0.457 0.000 0.264 13 K C -2.510 174.089 176.600 -0.002 0.000 1.007 13 K CA -1.385 54.910 56.287 0.012 0.000 0.941 13 K CB 0.603 33.105 32.500 0.004 0.000 0.966 13 K HN 0.366 nan 8.250 nan 0.000 0.480 14 P HA -0.025 nan 4.420 nan 0.000 0.268 14 P C -0.220 177.071 177.300 -0.014 0.000 1.208 14 P CA 0.357 63.452 63.100 -0.008 0.000 0.777 14 P CB 0.756 32.449 31.700 -0.011 0.000 0.875 15 S N -1.927 113.764 115.700 -0.016 0.000 1.620 15 S HA -0.205 3.991 4.470 -0.457 0.000 0.239 15 S C 0.617 175.202 174.600 -0.025 0.000 0.823 15 S CA 1.360 59.548 58.200 -0.019 0.000 1.359 15 S CB -1.853 61.337 63.200 -0.017 0.000 1.678 15 S HN 0.650 nan 8.310 nan 0.000 0.521 16 E N 1.030 121.214 120.200 -0.027 0.000 2.470 16 E HA 0.278 4.353 4.350 -0.457 0.000 0.258 16 E C 0.371 176.941 176.600 -0.050 0.000 1.295 16 E CA 0.749 57.128 56.400 -0.035 0.000 1.032 16 E CB 0.258 29.939 29.700 -0.033 0.000 0.980 16 E HN 0.345 nan 8.360 nan 0.000 0.500 17 T N 0.732 115.248 114.554 -0.063 0.000 2.786 17 T HA 0.323 4.398 4.350 -0.457 0.000 0.283 17 T C -0.852 173.778 174.700 -0.118 0.000 0.992 17 T CA -0.891 61.157 62.100 -0.087 0.000 0.954 17 T CB 0.503 69.323 68.868 -0.080 0.000 0.934 17 T HN 0.265 nan 8.240 nan 0.000 0.440 18 L N 5.065 126.193 121.223 -0.159 0.000 2.380 18 L HA 0.626 4.692 4.340 -0.457 0.000 0.273 18 L C -0.378 176.338 176.870 -0.256 0.000 1.138 18 L CA 0.640 55.346 54.840 -0.224 0.000 0.832 18 L CB 1.054 42.926 42.059 -0.311 0.000 1.124 18 L HN 0.653 nan 8.230 nan 0.000 0.454 19 S N 6.055 121.605 115.700 -0.250 0.000 2.707 19 S HA 0.690 4.886 4.470 -0.457 0.000 0.303 19 S C -0.713 173.725 174.600 -0.269 0.000 1.132 19 S CA -0.581 57.473 58.200 -0.244 0.000 1.046 19 S CB 0.921 64.024 63.200 -0.162 0.000 1.004 19 S HN 0.557 nan 8.310 nan 0.000 0.483 20 L N 2.130 123.142 121.223 -0.352 0.000 2.323 20 L HA 0.781 4.846 4.340 -0.457 0.000 0.265 20 L C -0.356 176.408 176.870 -0.177 0.000 1.012 20 L CA -0.664 53.984 54.840 -0.320 0.000 0.820 20 L CB 2.470 44.172 42.059 -0.596 0.000 1.334 20 L HN 0.499 nan 8.230 nan 0.000 0.427 21 T N 0.099 114.652 114.554 -0.002 0.000 2.993 21 T HA 0.231 4.306 4.350 -0.457 0.000 0.312 21 T C -1.442 173.242 174.700 -0.028 0.000 1.115 21 T CA -0.350 61.758 62.100 0.013 0.000 1.027 21 T CB 1.822 70.647 68.868 -0.073 0.000 1.116 21 T HN 0.606 nan 8.240 nan 0.000 0.464 22 c N 4.350 122.743 118.600 -0.345 0.000 2.298 22 c HA 0.765 5.061 4.570 -0.457 0.000 0.323 22 c C 0.581 174.237 174.090 -0.724 0.000 1.284 22 c CA -0.357 55.560 56.329 -0.685 0.000 1.577 22 c CB -0.714 40.923 42.510 -1.456 0.000 2.249 22 c HN 1.008 nan 8.230 nan 0.000 0.497 23 T N 3.793 118.096 114.554 -0.418 0.000 2.744 23 T HA 0.568 4.644 4.350 -0.457 0.000 0.291 23 T C -0.352 174.176 174.700 -0.287 0.000 0.957 23 T CA -0.542 61.370 62.100 -0.313 0.000 1.002 23 T CB 0.810 69.570 68.868 -0.180 0.000 0.919 23 T HN 0.499 nan 8.240 nan 0.000 0.468 24 V N 3.584 123.324 119.914 -0.290 0.000 2.509 24 V HA 0.581 4.426 4.120 -0.457 0.000 0.284 24 V C 0.254 176.297 176.094 -0.085 0.000 1.047 24 V CA -0.532 61.646 62.300 -0.202 0.000 0.952 24 V CB 1.445 33.116 31.823 -0.253 0.000 0.988 24 V HN 1.096 nan 8.190 nan 0.000 0.469 25 S N 2.122 117.796 115.700 -0.043 0.000 2.571 25 S HA 0.712 4.908 4.470 -0.457 0.000 0.284 25 S C 0.583 175.179 174.600 -0.007 0.000 1.128 25 S CA 0.121 58.307 58.200 -0.023 0.000 0.970 25 S CB 1.606 64.784 63.200 -0.036 0.000 1.039 25 S HN 1.498 nan 8.310 nan 0.000 0.485 26 G N 1.008 109.815 108.800 0.012 0.000 2.134 26 G HA2 0.276 3.962 3.960 -0.457 0.000 0.209 26 G HA3 0.276 3.962 3.960 -0.457 0.000 0.209 26 G C -0.019 174.918 174.900 0.061 0.000 0.993 26 G CA -0.055 45.052 45.100 0.012 0.000 0.669 26 G HN 1.607 nan 8.290 nan 0.000 0.519 27 A N -1.414 121.475 122.820 0.115 0.000 2.522 27 A HA 0.773 4.819 4.320 -0.457 0.000 0.294 27 A C -0.347 177.384 177.584 0.245 0.000 1.001 27 A CA 0.457 52.626 52.037 0.221 0.000 0.642 27 A CB 0.266 19.456 19.000 0.316 0.000 1.326 27 A HN 1.400 nan 8.150 nan 0.000 0.435 28 S N 1.181 117.050 115.700 0.283 0.000 2.422 28 S HA 0.388 4.583 4.470 -0.457 0.000 0.308 28 S C 1.763 176.597 174.600 0.391 0.000 1.097 28 S CA -0.125 58.220 58.200 0.241 0.000 1.099 28 S CB 1.089 64.379 63.200 0.148 0.000 0.976 28 S HN 1.865 nan 8.310 nan 0.000 0.471 29 V N 2.712 122.859 119.914 0.389 0.000 2.313 29 V HA -0.306 3.540 4.120 -0.457 0.000 0.253 29 V C 1.938 178.406 176.094 0.624 0.000 1.070 29 V CA 2.523 65.179 62.300 0.593 0.000 1.057 29 V CB -1.082 30.879 31.823 0.230 0.000 0.653 29 V HN 0.780 nan 8.190 nan 0.000 0.450 30 N N 1.398 120.302 118.700 0.339 0.000 2.272 30 N HA -0.150 4.315 4.740 -0.457 0.000 0.185 30 N C 1.350 176.946 175.510 0.143 0.000 1.014 30 N CA 1.605 54.799 53.050 0.240 0.000 0.870 30 N CB -0.514 38.061 38.487 0.146 0.000 0.975 30 N HN 0.661 nan 8.380 nan 0.000 0.433 31 N N -0.532 118.204 118.700 0.060 0.000 2.362 31 N HA 0.024 4.490 4.740 -0.457 0.000 0.204 31 N C -0.935 174.145 175.510 -0.717 0.000 1.166 31 N CA 0.393 53.275 53.050 -0.281 0.000 0.831 31 N CB 0.230 38.511 38.487 -0.343 0.000 1.008 31 N HN 0.285 nan 8.380 nan 0.000 0.472 32 Y N -1.340 118.918 120.300 -0.070 0.000 2.764 32 Y HA 0.329 4.605 4.550 -0.458 0.000 0.331 32 Y C -0.904 174.796 175.900 -0.333 0.000 1.280 32 Y CA -1.060 56.793 58.100 -0.412 0.000 1.065 32 Y CB 0.668 38.764 38.460 -0.606 0.000 1.319 32 Y HN -0.176 nan 8.280 nan 0.000 0.453 33 Y N -0.731 119.355 120.300 -0.356 0.000 2.509 33 Y HA 0.591 4.861 4.550 -0.466 0.000 0.341 33 Y C -0.979 174.460 175.900 -0.768 0.000 1.038 33 Y CA -2.010 55.941 58.100 -0.248 0.000 1.089 33 Y CB 1.264 39.790 38.460 0.110 0.000 1.241 33 Y HN 0.553 nan 8.280 nan 0.000 0.468 34 W N -0.772 120.503 121.300 -0.042 0.000 3.040 34 W HA 0.713 5.099 4.660 -0.456 0.000 0.344 34 W C -0.414 175.837 176.519 -0.448 0.000 1.201 34 W CA -0.817 56.255 57.345 -0.454 0.000 1.119 34 W CB 1.616 30.298 29.460 -1.297 0.000 1.478 34 W HN 0.413 nan 8.180 nan 0.000 0.586 35 T N -0.344 113.986 114.554 -0.374 0.000 2.821 35 T HA 0.570 4.646 4.350 -0.457 0.000 0.306 35 T C -2.405 172.037 174.700 -0.430 0.000 1.313 35 T CA -0.619 61.266 62.100 -0.357 0.000 1.012 35 T CB 0.672 69.201 68.868 -0.566 0.000 1.298 35 T HN 0.345 nan 8.240 nan 0.000 0.502 36 W N 1.740 122.949 121.300 -0.152 0.000 2.702 36 W HA 0.726 5.109 4.660 -0.461 0.000 0.331 36 W C -1.092 175.396 176.519 -0.050 0.000 1.049 36 W CA -0.552 56.762 57.345 -0.051 0.000 1.230 36 W CB 2.029 31.480 29.460 -0.016 0.000 1.408 36 W HN 0.457 nan 8.180 nan 0.000 0.492 37 V N 3.745 123.854 119.914 0.324 0.000 2.638 37 V HA 0.595 4.441 4.120 -0.457 0.000 0.306 37 V C -0.391 175.927 176.094 0.374 0.000 1.052 37 V CA -1.331 61.171 62.300 0.338 0.000 0.885 37 V CB 1.759 33.826 31.823 0.406 0.000 0.999 37 V HN 0.592 nan 8.190 nan 0.000 0.424 38 R N 2.776 123.369 120.500 0.156 0.000 2.832 38 R HA 0.835 4.901 4.340 -0.457 0.000 0.271 38 R C -0.731 175.625 176.300 0.093 0.000 0.996 38 R CA -0.914 55.132 56.100 -0.089 0.000 0.977 38 R CB 1.822 31.726 30.300 -0.659 0.000 1.168 38 R HN 0.650 nan 8.270 nan 0.000 0.482 39 Q N 1.597 121.457 119.800 0.099 0.000 2.533 39 Q HA 0.374 4.439 4.340 -0.457 0.000 0.251 39 Q C -2.575 173.466 176.000 0.069 0.000 0.966 39 Q CA -2.188 53.704 55.803 0.149 0.000 0.714 39 Q CB 2.005 30.922 28.738 0.299 0.000 1.284 39 Q HN 0.447 nan 8.270 nan 0.000 0.478 40 P HA 0.035 nan 4.420 nan 0.000 0.265 40 P C -2.519 174.819 177.300 0.064 0.000 1.193 40 P CA -0.615 62.508 63.100 0.038 0.000 0.765 40 P CB 0.092 31.814 31.700 0.037 0.000 0.823 41 P HA -0.095 nan 4.420 nan 0.000 0.262 41 P C 0.798 178.140 177.300 0.070 0.000 1.182 41 P CA 1.113 64.260 63.100 0.078 0.000 0.761 41 P CB 0.123 31.875 31.700 0.087 0.000 0.795 42 G N 1.788 110.628 108.800 0.067 0.000 2.168 42 G HA2 -0.257 3.429 3.960 -0.457 0.000 0.257 42 G HA3 -0.257 3.429 3.960 -0.457 0.000 0.257 42 G C 0.106 175.037 174.900 0.050 0.000 0.997 42 G CA 0.475 45.608 45.100 0.057 0.000 0.708 42 G HN 0.644 nan 8.290 nan 0.000 0.520 43 K N -1.312 119.121 120.400 0.054 0.000 2.283 43 K HA 0.634 4.680 4.320 -0.457 0.000 0.257 43 K C 1.159 177.790 176.600 0.053 0.000 1.066 43 K CA -0.548 55.769 56.287 0.049 0.000 0.891 43 K CB 1.144 33.673 32.500 0.048 0.000 1.438 43 K HN 0.232 nan 8.250 nan 0.000 0.464 44 G N 0.401 109.230 108.800 0.049 0.000 2.468 44 G HA2 0.333 4.018 3.960 -0.457 0.000 0.264 44 G HA3 0.333 4.018 3.960 -0.457 0.000 0.264 44 G C -0.547 174.398 174.900 0.075 0.000 1.460 44 G CA -0.494 44.637 45.100 0.052 0.000 1.060 44 G HN 0.289 nan 8.290 nan 0.000 0.543 45 L N -0.351 120.923 121.223 0.086 0.000 2.334 45 L HA 0.523 4.588 4.340 -0.457 0.000 0.276 45 L C -0.202 176.762 176.870 0.158 0.000 1.014 45 L CA -0.487 54.435 54.840 0.136 0.000 0.815 45 L CB 2.030 44.178 42.059 0.150 0.000 1.268 45 L HN 0.588 nan 8.230 nan 0.000 0.428 46 E N 2.093 122.401 120.200 0.181 0.000 2.218 46 E HA 0.149 4.224 4.350 -0.457 0.000 0.263 46 E C -1.597 175.162 176.600 0.264 0.000 0.879 46 E CA -0.783 55.730 56.400 0.189 0.000 0.762 46 E CB 1.488 31.252 29.700 0.106 0.000 1.166 46 E HN 0.487 nan 8.360 nan 0.000 0.415 47 W N 6.941 128.327 121.300 0.144 0.000 2.303 47 W HA 0.225 4.682 4.660 -0.338 0.000 0.318 47 W C -0.267 176.331 176.519 0.132 0.000 1.362 47 W CA -0.093 57.356 57.345 0.174 0.000 1.234 47 W CB 0.463 30.029 29.460 0.177 0.000 1.248 47 W HN 0.677 nan 8.180 nan 0.000 0.546 48 I N 4.534 124.782 120.570 -0.537 0.000 2.512 48 I HA 0.378 4.273 4.170 -0.457 0.000 0.247 48 I C 1.451 176.886 176.117 -1.137 0.000 1.094 48 I CA 0.901 61.849 61.300 -0.587 0.000 1.427 48 I CB -0.472 37.391 38.000 -0.228 0.000 1.149 48 I HN 0.572 nan 8.210 nan 0.000 0.438 49 G N -0.193 107.836 108.800 -1.285 0.000 2.349 49 G HA2 0.268 3.954 3.960 -0.457 0.000 0.294 49 G HA3 0.268 3.954 3.960 -0.457 0.000 0.294 49 G C -1.948 172.845 174.900 -0.179 0.000 1.380 49 G CA -0.664 43.879 45.100 -0.928 0.000 0.811 49 G HN -0.053 nan 8.290 nan 0.000 0.519 50 N N -1.340 117.429 118.700 0.115 0.000 2.362 50 N HA 0.711 5.177 4.740 -0.457 0.000 0.299 50 N C -1.203 174.154 175.510 -0.254 0.000 1.170 50 N CA -0.548 52.478 53.050 -0.039 0.000 0.825 50 N CB 2.356 40.796 38.487 -0.079 0.000 1.299 50 N HN 0.634 nan 8.380 nan 0.000 0.502 51 V N 1.876 121.586 119.914 -0.341 0.000 2.525 51 V HA 0.544 4.390 4.120 -0.457 0.000 0.299 51 V C -1.631 174.331 176.094 -0.219 0.000 1.034 51 V CA -0.396 61.768 62.300 -0.226 0.000 0.863 51 V CB 0.344 32.169 31.823 0.003 0.000 0.999 51 V HN 0.535 nan 8.190 nan 0.000 0.423 52 Y N 3.882 124.243 120.300 0.102 0.000 2.650 52 Y HA 0.486 4.755 4.550 -0.468 0.000 0.331 52 Y C 1.378 177.370 175.900 0.153 0.000 1.082 52 Y CA -0.992 57.131 58.100 0.039 0.000 1.171 52 Y CB 0.797 39.102 38.460 -0.259 0.000 1.326 52 Y HN 0.689 nan 8.280 nan 0.000 0.513 53 D N -0.707 119.931 120.400 0.397 0.000 2.310 53 D HA -0.002 4.364 4.640 -0.457 0.000 0.212 53 D C 0.058 176.478 176.300 0.201 0.000 0.965 53 D CA 1.038 55.204 54.000 0.277 0.000 0.879 53 D CB 0.521 41.471 40.800 0.250 0.000 0.921 53 D HN 0.244 nan 8.370 nan 0.000 0.510 54 S N -2.282 113.540 115.700 0.204 0.000 2.769 54 S HA 0.492 4.688 4.470 -0.457 0.000 0.283 54 S C -0.592 174.061 174.600 0.088 0.000 0.936 54 S CA -0.152 58.132 58.200 0.140 0.000 0.893 54 S CB 0.821 64.077 63.200 0.093 0.000 1.125 54 S HN 0.866 nan 8.310 nan 0.000 0.464 55 G N 3.161 112.009 108.800 0.078 0.000 2.347 55 G HA2 0.237 3.923 3.960 -0.457 0.000 0.224 55 G HA3 0.237 3.923 3.960 -0.457 0.000 0.224 55 G C -1.444 173.494 174.900 0.064 0.000 1.318 55 G CA 0.076 45.178 45.100 0.002 0.000 1.016 55 G HN 0.829 nan 8.290 nan 0.000 0.469 56 D N 0.002 120.431 120.400 0.049 0.000 2.346 56 D HA 0.525 4.890 4.640 -0.457 0.000 0.249 56 D C 0.282 176.666 176.300 0.139 0.000 1.308 56 D CA 0.767 54.817 54.000 0.082 0.000 0.987 56 D CB 0.347 41.189 40.800 0.070 0.000 1.114 56 D HN 0.359 nan 8.370 nan 0.000 0.529 57 T N 1.211 115.771 114.554 0.010 0.000 2.977 57 T HA 0.333 4.409 4.350 -0.457 0.000 0.346 57 T C -0.754 173.809 174.700 -0.228 0.000 1.140 57 T CA -0.787 61.187 62.100 -0.211 0.000 1.040 57 T CB 0.077 68.714 68.868 -0.385 0.000 1.046 57 T HN 0.169 nan 8.240 nan 0.000 0.494 58 N N 3.787 122.488 118.700 0.002 0.000 2.589 58 N HA 0.276 4.741 4.740 -0.457 0.000 0.232 58 N C -1.138 174.631 175.510 0.432 0.000 1.015 58 N CA -0.327 52.883 53.050 0.267 0.000 0.931 58 N CB 0.807 39.597 38.487 0.505 0.000 1.150 58 N HN 0.419 nan 8.380 nan 0.000 0.512 59 Y N -0.004 120.362 120.300 0.109 0.000 2.587 59 Y HA 0.320 4.591 4.550 -0.464 0.000 0.337 59 Y C 0.784 176.661 175.900 -0.039 0.000 1.065 59 Y CA -1.654 56.369 58.100 -0.128 0.000 1.126 59 Y CB 0.817 39.224 38.460 -0.088 0.000 1.279 59 Y HN 0.292 nan 8.280 nan 0.000 0.489 60 N N 2.424 121.100 118.700 -0.040 0.000 2.458 60 N HA 0.147 4.613 4.740 -0.457 0.000 0.270 60 N C -2.069 173.514 175.510 0.123 0.000 1.102 60 N CA -1.633 51.486 53.050 0.116 0.000 0.967 60 N CB 1.531 40.028 38.487 0.015 0.000 1.078 60 N HN 0.224 nan 8.380 nan 0.000 0.471 61 P HA -0.185 nan 4.420 nan 0.000 0.217 61 P C 1.175 178.522 177.300 0.079 0.000 1.151 61 P CA 1.632 64.799 63.100 0.112 0.000 0.849 61 P CB 0.102 31.867 31.700 0.107 0.000 0.787 62 S N -2.052 113.692 115.700 0.072 0.000 2.469 62 S HA -0.065 4.131 4.470 -0.457 0.000 0.238 62 S C 1.563 176.179 174.600 0.027 0.000 0.998 62 S CA 1.047 59.276 58.200 0.049 0.000 0.957 62 S CB -1.007 62.224 63.200 0.052 0.000 0.764 62 S HN 0.148 nan 8.310 nan 0.000 0.514 63 L N 0.711 121.941 121.223 0.013 0.000 2.854 63 L HA 0.142 4.208 4.340 -0.457 0.000 0.249 63 L C 2.493 179.353 176.870 -0.017 0.000 1.091 63 L CA 0.569 55.395 54.840 -0.024 0.000 0.935 63 L CB -0.512 41.498 42.059 -0.083 0.000 1.367 63 L HN 0.369 nan 8.230 nan 0.000 0.524 64 S N 1.173 116.900 115.700 0.046 0.000 2.425 64 S HA -0.370 3.826 4.470 -0.457 0.000 0.256 64 S C 2.093 176.763 174.600 0.116 0.000 1.101 64 S CA 2.267 60.563 58.200 0.160 0.000 1.188 64 S CB -1.303 62.018 63.200 0.201 0.000 1.085 64 S HN 0.571 nan 8.310 nan 0.000 0.439 65 S N 2.018 117.759 115.700 0.068 0.000 2.440 65 S HA -0.059 4.137 4.470 -0.457 0.000 0.238 65 S C 1.633 176.245 174.600 0.020 0.000 1.010 65 S CA 0.920 59.148 58.200 0.046 0.000 0.972 65 S CB -0.497 62.723 63.200 0.033 0.000 0.774 65 S HN 0.724 nan 8.310 nan 0.000 0.501 66 R N -0.344 120.152 120.500 -0.007 0.000 2.508 66 R HA 0.444 4.509 4.340 -0.457 0.000 0.300 66 R C -0.684 175.566 176.300 -0.083 0.000 0.970 66 R CA -0.272 55.806 56.100 -0.037 0.000 1.102 66 R CB 0.269 30.545 30.300 -0.040 0.000 1.246 66 R HN 0.333 nan 8.270 nan 0.000 0.539 67 L N 0.324 121.484 121.223 -0.105 0.000 2.325 67 L HA 0.496 4.562 4.340 -0.457 0.000 0.278 67 L C -0.786 175.952 176.870 -0.221 0.000 1.023 67 L CA -0.263 54.427 54.840 -0.250 0.000 0.811 67 L CB 2.184 43.969 42.059 -0.456 0.000 1.249 67 L HN -0.150 nan 8.230 nan 0.000 0.431 68 S N 5.071 120.612 115.700 -0.264 0.000 2.750 68 S HA 0.659 4.855 4.470 -0.457 0.000 0.276 68 S C -1.402 173.107 174.600 -0.153 0.000 1.165 68 S CA -0.613 57.524 58.200 -0.105 0.000 1.047 68 S CB 0.334 63.515 63.200 -0.031 0.000 1.056 68 S HN 0.585 nan 8.310 nan 0.000 0.481 69 L N 4.101 125.287 121.223 -0.061 0.000 2.329 69 L HA 0.803 4.869 4.340 -0.457 0.000 0.279 69 L C -0.019 176.930 176.870 0.133 0.000 1.014 69 L CA -0.594 54.252 54.840 0.010 0.000 0.814 69 L CB 2.147 44.217 42.059 0.017 0.000 1.257 69 L HN 0.774 nan 8.230 nan 0.000 0.424 70 S N 2.348 118.143 115.700 0.157 0.000 2.638 70 S HA 0.751 4.946 4.470 -0.457 0.000 0.274 70 S C -0.851 173.879 174.600 0.217 0.000 1.157 70 S CA -0.919 57.377 58.200 0.160 0.000 0.826 70 S CB 2.381 65.646 63.200 0.108 0.000 1.139 70 S HN 0.641 nan 8.310 nan 0.000 0.474 71 M N 1.570 121.282 119.600 0.187 0.000 2.528 71 M HA 0.562 4.768 4.480 -0.457 0.000 0.321 71 M C -1.954 174.431 176.300 0.142 0.000 1.153 71 M CA -0.248 55.176 55.300 0.207 0.000 0.951 71 M CB 1.867 34.597 32.600 0.217 0.000 1.705 71 M HN 0.807 nan 8.290 nan 0.000 0.451 72 D N 2.384 122.855 120.400 0.119 0.000 2.378 72 D HA 0.246 4.612 4.640 -0.457 0.000 0.265 72 D C 0.222 176.559 176.300 0.061 0.000 1.229 72 D CA -0.100 53.942 54.000 0.071 0.000 0.914 72 D CB 1.146 41.969 40.800 0.037 0.000 1.140 72 D HN 0.779 nan 8.370 nan 0.000 0.516 73 T N 0.287 114.886 114.554 0.076 0.000 2.720 73 T HA -0.197 3.878 4.350 -0.457 0.000 0.268 73 T C 1.904 176.631 174.700 0.044 0.000 1.037 73 T CA 1.633 63.776 62.100 0.071 0.000 1.144 73 T CB -0.007 68.906 68.868 0.076 0.000 0.864 73 T HN 0.380 nan 8.240 nan 0.000 0.444 74 S N 1.280 117.001 115.700 0.035 0.000 2.378 74 S HA -0.210 3.985 4.470 -0.457 0.000 0.229 74 S C 1.607 176.213 174.600 0.010 0.000 1.052 74 S CA 1.505 59.717 58.200 0.021 0.000 1.084 74 S CB -0.218 62.992 63.200 0.017 0.000 0.950 74 S HN 0.588 nan 8.310 nan 0.000 0.440 75 K N 0.558 120.960 120.400 0.002 0.000 2.399 75 K HA 0.243 4.289 4.320 -0.457 0.000 0.204 75 K C 0.293 176.877 176.600 -0.027 0.000 1.023 75 K CA 0.202 56.480 56.287 -0.016 0.000 1.127 75 K CB 0.078 32.562 32.500 -0.027 0.000 0.856 75 K HN 0.462 nan 8.250 nan 0.000 0.514 76 N N 2.965 121.661 118.700 -0.007 0.000 2.705 76 N HA -0.228 4.238 4.740 -0.457 0.000 0.255 76 N C -1.155 174.308 175.510 -0.079 0.000 1.008 76 N CA 1.060 54.104 53.050 -0.010 0.000 0.742 76 N CB -0.706 37.780 38.487 -0.002 0.000 0.906 76 N HN 0.582 nan 8.380 nan 0.000 0.541 77 Q N -0.870 118.879 119.800 -0.084 0.000 2.626 77 Q HA 0.694 4.760 4.340 -0.457 0.000 0.300 77 Q C -0.956 174.996 176.000 -0.081 0.000 0.988 77 Q CA -1.107 54.568 55.803 -0.215 0.000 0.761 77 Q CB 1.135 29.737 28.738 -0.226 0.000 1.494 77 Q HN 0.197 nan 8.270 nan 0.000 0.439 78 F N -1.195 118.673 119.950 -0.137 0.000 2.613 78 F HA 0.849 5.104 4.527 -0.454 0.000 0.310 78 F C -0.743 175.157 175.800 0.166 0.000 1.085 78 F CA -0.633 57.357 58.000 -0.017 0.000 0.945 78 F CB 1.885 40.834 39.000 -0.086 0.000 1.298 78 F HN 0.853 nan 8.300 nan 0.000 0.455 79 S N 2.401 118.329 115.700 0.380 0.000 2.810 79 S HA 0.902 5.098 4.470 -0.457 0.000 0.315 79 S C -1.562 173.086 174.600 0.080 0.000 1.138 79 S CA -0.886 57.461 58.200 0.245 0.000 0.889 79 S CB 2.037 65.252 63.200 0.024 0.000 1.236 79 S HN 1.223 nan 8.310 nan 0.000 0.548 80 L N 0.185 121.187 121.223 -0.368 0.000 2.455 80 L HA 0.749 4.814 4.340 -0.457 0.000 0.264 80 L C -1.112 175.492 176.870 -0.445 0.000 0.968 80 L CA -0.602 53.853 54.840 -0.641 0.000 0.827 80 L CB 2.030 43.238 42.059 -1.418 0.000 1.317 80 L HN 0.971 nan 8.230 nan 0.000 0.407 81 R N 3.941 124.231 120.500 -0.349 0.000 2.621 81 R HA 0.858 4.924 4.340 -0.457 0.000 0.284 81 R C -1.951 174.202 176.300 -0.244 0.000 0.998 81 R CA -0.461 55.486 56.100 -0.256 0.000 0.895 81 R CB 2.172 32.373 30.300 -0.165 0.000 1.195 81 R HN 0.586 nan 8.270 nan 0.000 0.450 82 V N -0.698 119.199 119.914 -0.029 0.000 3.088 82 V HA 0.586 4.431 4.120 -0.457 0.000 0.272 82 V C -0.973 175.120 176.094 -0.003 0.000 1.611 82 V CA -0.416 61.874 62.300 -0.017 0.000 0.990 82 V CB 1.312 33.119 31.823 -0.027 0.000 1.234 82 V HN 0.978 nan 8.190 nan 0.000 0.453 83 T N 0.204 114.765 114.554 0.011 0.000 2.858 83 T HA 0.859 4.935 4.350 -0.457 0.000 0.285 83 T C 1.231 175.948 174.700 0.028 0.000 1.052 83 T CA -0.049 62.060 62.100 0.014 0.000 1.009 83 T CB 1.700 70.576 68.868 0.012 0.000 1.241 83 T HN 2.160 nan 8.240 nan 0.000 0.542 84 A N 0.230 123.066 122.820 0.027 0.000 2.024 84 A HA 0.251 4.297 4.320 -0.457 0.000 0.220 84 A C 2.466 180.081 177.584 0.052 0.000 1.164 84 A CA 1.846 53.907 52.037 0.040 0.000 0.643 84 A CB -1.540 17.477 19.000 0.028 0.000 0.806 84 A HN 1.364 nan 8.150 nan 0.000 0.451 85 A N -0.465 122.380 122.820 0.043 0.000 2.178 85 A HA -0.107 3.939 4.320 -0.457 0.000 0.218 85 A C 1.385 179.007 177.584 0.064 0.000 1.157 85 A CA 1.519 53.584 52.037 0.047 0.000 0.689 85 A CB -0.308 18.713 19.000 0.036 0.000 0.787 85 A HN 0.484 nan 8.150 nan 0.000 0.465 86 D N -0.736 119.713 120.400 0.081 0.000 2.360 86 D HA 0.031 4.397 4.640 -0.457 0.000 0.210 86 D C 0.056 176.477 176.300 0.201 0.000 1.047 86 D CA 0.380 54.462 54.000 0.138 0.000 0.854 86 D CB -0.067 40.801 40.800 0.114 0.000 0.936 86 D HN 0.176 nan 8.370 nan 0.000 0.514 87 T N 1.638 116.278 114.554 0.143 0.000 2.829 87 T HA 0.408 4.484 4.350 -0.457 0.000 0.293 87 T C 0.223 175.015 174.700 0.153 0.000 0.970 87 T CA 0.174 62.370 62.100 0.159 0.000 1.168 87 T CB 0.691 69.634 68.868 0.126 0.000 0.911 87 T HN 0.181 nan 8.240 nan 0.000 0.535 88 A N 2.963 125.905 122.820 0.203 0.000 2.456 88 A HA 0.635 4.681 4.320 -0.457 0.000 0.294 88 A C -0.242 177.415 177.584 0.120 0.000 1.057 88 A CA -0.840 51.247 52.037 0.084 0.000 0.623 88 A CB 0.758 19.692 19.000 -0.110 0.000 1.338 88 A HN 0.624 nan 8.150 nan 0.000 0.464 89 T N 0.466 115.022 114.554 0.004 0.000 2.733 89 T HA 0.608 4.683 4.350 -0.457 0.000 0.294 89 T C -1.331 173.253 174.700 -0.193 0.000 0.956 89 T CA 0.056 62.124 62.100 -0.053 0.000 0.987 89 T CB -0.457 68.336 68.868 -0.126 0.000 0.920 89 T HN 0.404 nan 8.240 nan 0.000 0.470 90 Y N 4.466 124.676 120.300 -0.150 0.000 2.313 90 Y HA 0.484 4.762 4.550 -0.452 0.000 0.332 90 Y C -0.261 175.623 175.900 -0.026 0.000 1.071 90 Y CA -0.746 57.360 58.100 0.010 0.000 1.169 90 Y CB 0.755 39.252 38.460 0.063 0.000 1.192 90 Y HN 0.595 nan 8.280 nan 0.000 0.487 91 Y N 1.640 122.200 120.300 0.433 0.000 2.429 91 Y HA 0.576 4.859 4.550 -0.446 0.000 0.342 91 Y C -0.069 175.916 175.900 0.140 0.000 1.004 91 Y CA -1.313 56.987 58.100 0.333 0.000 1.075 91 Y CB 1.444 40.156 38.460 0.420 0.000 1.214 91 Y HN 0.677 nan 8.280 nan 0.000 0.455 92 c N 0.783 119.389 118.600 0.011 0.000 2.507 92 c HA 1.046 5.342 4.570 -0.457 0.000 0.319 92 c C -0.137 173.803 174.090 -0.249 0.000 1.208 92 c CA -0.714 55.330 56.329 -0.476 0.000 1.619 92 c CB 0.308 42.238 42.510 -0.967 0.000 2.230 92 c HN 1.074 nan 8.230 nan 0.000 0.492 93 A N 2.573 125.177 122.820 -0.360 0.000 2.568 93 A HA 0.881 4.926 4.320 -0.457 0.000 0.291 93 A C -1.045 176.448 177.584 -0.152 0.000 1.159 93 A CA -0.844 50.987 52.037 -0.342 0.000 0.679 93 A CB 1.137 19.476 19.000 -1.102 0.000 1.285 93 A HN 1.036 nan 8.150 nan 0.000 0.428 94 R N 0.133 120.560 120.500 -0.122 0.000 2.297 94 R HA 0.362 4.428 4.340 -0.457 0.000 0.308 94 R C -1.480 174.701 176.300 -0.199 0.000 1.029 94 R CA -0.385 55.552 56.100 -0.272 0.000 0.929 94 R CB 0.501 30.596 30.300 -0.340 0.000 1.046 94 R HN 0.675 nan 8.270 nan 0.000 0.461 95 Y N 5.564 125.662 120.300 -0.337 0.000 2.627 95 Y HA 0.094 4.384 4.550 -0.434 0.000 0.347 95 Y C -0.792 175.179 175.900 0.118 0.000 1.099 95 Y CA -0.859 57.194 58.100 -0.077 0.000 1.408 95 Y CB -0.375 38.089 38.460 0.008 0.000 1.247 95 Y HN 0.573 nan 8.280 nan 0.000 0.506 96 H N 6.772 125.972 119.070 0.217 0.000 2.955 96 H HA 0.319 4.595 4.556 -0.466 0.000 0.290 96 H C -0.407 174.908 175.328 -0.021 0.000 1.047 96 H CA -0.129 55.937 56.048 0.029 0.000 1.484 96 H CB 0.433 30.219 29.762 0.040 0.000 1.501 96 H HN 0.650 nan 8.280 nan 0.000 0.521 97 R N 3.155 123.569 120.500 -0.143 0.000 2.628 97 R HA 0.152 4.217 4.340 -0.457 0.000 0.288 97 R C -1.350 174.857 176.300 -0.155 0.000 0.980 97 R CA -0.834 55.132 56.100 -0.223 0.000 0.891 97 R CB 1.522 31.635 30.300 -0.311 0.000 1.188 97 R HN 0.667 nan 8.270 nan 0.000 0.450 98 H N 4.881 123.834 119.070 -0.194 0.000 2.467 98 H HA 0.092 4.371 4.556 -0.462 0.000 0.326 98 H C 0.150 175.467 175.328 -0.019 0.000 1.094 98 H CA -0.514 55.475 56.048 -0.098 0.000 1.253 98 H CB 0.900 30.571 29.762 -0.152 0.000 1.439 98 H HN 0.613 nan 8.280 nan 0.000 0.479 99 F N 4.437 124.104 119.950 -0.472 0.000 2.586 99 F HA 0.109 4.360 4.527 -0.459 0.000 0.325 99 F C -1.333 174.407 175.800 -0.099 0.000 1.329 99 F CA -0.508 57.341 58.000 -0.252 0.000 1.439 99 F CB -1.183 37.657 39.000 -0.266 0.000 1.327 99 F HN 0.092 nan 8.300 nan 0.000 0.567 100 F N 1.423 121.507 119.950 0.223 0.000 2.308 100 F HA 0.310 4.802 4.527 -0.057 0.000 0.370 100 F C 0.981 176.912 175.800 0.217 0.000 1.100 100 F CA -1.699 56.401 58.000 0.166 0.000 1.108 100 F CB 0.637 39.698 39.000 0.102 0.000 1.293 100 F HN 0.044 nan 8.300 nan 0.000 0.478 101 D N 1.623 122.107 120.400 0.141 0.000 2.110 101 D HA -0.083 4.282 4.640 -0.457 0.000 0.202 101 D C -0.402 175.742 176.300 -0.259 0.000 0.975 101 D CA 1.838 55.709 54.000 -0.216 0.000 0.839 101 D CB 0.131 40.516 40.800 -0.691 0.000 0.996 101 D HN 0.264 nan 8.370 nan 0.000 0.464 102 Y N -0.661 119.736 120.300 0.161 0.000 2.338 102 Y HA 0.382 4.664 4.550 -0.447 0.000 0.328 102 Y C -0.811 175.240 175.900 0.252 0.000 0.965 102 Y CA -1.218 57.011 58.100 0.214 0.000 1.208 102 Y CB 0.592 39.117 38.460 0.109 0.000 1.132 102 Y HN -0.139 nan 8.280 nan 0.000 0.469 103 W N 1.657 123.095 121.300 0.230 0.000 2.449 103 W HA 0.675 5.020 4.660 -0.525 0.000 0.331 103 W C 0.642 177.281 176.519 0.200 0.000 1.119 103 W CA -0.932 56.531 57.345 0.197 0.000 1.240 103 W CB 1.311 30.856 29.460 0.141 0.000 1.251 103 W HN 0.672 nan 8.180 nan 0.000 0.576 104 G N 1.093 110.134 108.800 0.401 0.000 2.562 104 G HA2 0.207 3.893 3.960 -0.457 0.000 0.275 104 G HA3 0.207 3.893 3.960 -0.457 0.000 0.275 104 G C 0.491 175.626 174.900 0.390 0.000 1.196 104 G CA -0.687 44.584 45.100 0.286 0.000 0.908 104 G HN 0.636 nan 8.290 nan 0.000 0.524 105 R N -0.236 120.422 120.500 0.263 0.000 2.280 105 R HA 0.206 4.272 4.340 -0.457 0.000 0.207 105 R C 1.289 177.737 176.300 0.247 0.000 1.043 105 R CA 0.988 57.249 56.100 0.268 0.000 1.006 105 R CB -0.468 29.924 30.300 0.154 0.000 0.885 105 R HN 1.131 nan 8.270 nan 0.000 0.467 106 G N 0.237 109.128 108.800 0.152 0.000 2.757 106 G HA2 -0.249 3.436 3.960 -0.457 0.000 0.686 106 G HA3 -0.249 3.436 3.960 -0.457 0.000 0.686 106 G C -0.465 174.383 174.900 -0.087 0.000 1.452 106 G CA -0.193 44.840 45.100 -0.113 0.000 0.922 106 G HN 0.308 nan 8.290 nan 0.000 0.588 107 T N -0.806 113.712 114.554 -0.060 0.000 2.863 107 T HA 0.653 4.729 4.350 -0.457 0.000 0.285 107 T C 0.018 174.717 174.700 -0.002 0.000 1.009 107 T CA -0.692 61.396 62.100 -0.020 0.000 0.989 107 T CB 2.181 71.050 68.868 0.002 0.000 1.004 107 T HN 1.661 nan 8.240 nan 0.000 0.455 108 L N 3.047 124.268 121.223 -0.002 0.000 2.397 108 L HA 0.673 4.739 4.340 -0.457 0.000 0.271 108 L C -0.875 176.021 176.870 0.043 0.000 1.148 108 L CA -0.126 54.733 54.840 0.032 0.000 0.825 108 L CB 0.808 42.874 42.059 0.011 0.000 1.117 108 L HN 0.651 nan 8.230 nan 0.000 0.456 109 V N 4.007 123.982 119.914 0.102 0.000 2.531 109 V HA 0.498 4.343 4.120 -0.457 0.000 0.301 109 V C -0.320 175.834 176.094 0.101 0.000 1.034 109 V CA -0.493 61.844 62.300 0.061 0.000 0.865 109 V CB 1.930 33.750 31.823 -0.005 0.000 0.995 109 V HN 0.884 nan 8.190 nan 0.000 0.424 110 T N 4.193 118.798 114.554 0.085 0.000 2.786 110 T HA 0.488 4.564 4.350 -0.457 0.000 0.283 110 T C -0.298 174.488 174.700 0.144 0.000 0.992 110 T CA -0.416 61.770 62.100 0.144 0.000 0.954 110 T CB 1.559 70.544 68.868 0.196 0.000 0.934 110 T HN 0.318 nan 8.240 nan 0.000 0.440 111 V N 3.491 123.482 119.914 0.127 0.000 2.385 111 V HA 0.711 4.556 4.120 -0.457 0.000 0.269 111 V C 0.326 176.484 176.094 0.106 0.000 1.043 111 V CA -0.154 62.201 62.300 0.092 0.000 0.906 111 V CB 0.868 32.727 31.823 0.061 0.000 0.995 111 V HN 0.971 nan 8.190 nan 0.000 0.467 112 S N 2.925 118.687 115.700 0.103 0.000 2.578 112 S HA 0.361 4.556 4.470 -0.457 0.000 0.272 112 S C 0.478 175.064 174.600 -0.023 0.000 1.145 112 S CA 0.084 58.305 58.200 0.035 0.000 0.835 112 S CB 1.981 65.230 63.200 0.082 0.000 1.104 112 S HN 0.826 nan 8.310 nan 0.000 0.458 113 S N 1.531 117.159 115.700 -0.121 0.000 2.540 113 S HA 0.495 4.690 4.470 -0.457 0.000 0.218 113 S C 0.840 175.318 174.600 -0.203 0.000 0.977 113 S CA 0.223 58.354 58.200 -0.115 0.000 0.918 113 S CB -0.045 63.098 63.200 -0.095 0.000 0.806 113 S HN 1.199 nan 8.310 nan 0.000 0.496 114 A N 1.878 124.430 122.820 -0.446 0.000 2.498 114 A HA 0.533 4.578 4.320 -0.457 0.000 0.239 114 A C 0.437 177.794 177.584 -0.379 0.000 1.068 114 A CA -0.174 51.449 52.037 -0.691 0.000 0.766 114 A CB 0.096 18.124 19.000 -1.621 0.000 1.003 114 A HN 0.324 nan 8.150 nan 0.000 0.497 115 S N 0.922 116.535 115.700 -0.145 0.000 2.554 115 S HA 0.383 4.579 4.470 -0.457 0.000 0.278 115 S C 0.484 175.246 174.600 0.270 0.000 1.242 115 S CA -0.403 57.844 58.200 0.078 0.000 1.051 115 S CB 0.868 64.091 63.200 0.038 0.000 0.986 115 S HN 0.790 nan 8.310 nan 0.000 0.502 116 T N 3.966 118.720 114.554 0.334 0.000 2.933 116 T HA 0.115 4.191 4.350 -0.457 0.000 0.306 116 T C 0.092 174.960 174.700 0.279 0.000 1.045 116 T CA 0.552 62.863 62.100 0.353 0.000 1.143 116 T CB -0.073 68.919 68.868 0.206 0.000 1.003 116 T HN 0.532 nan 8.240 nan 0.000 0.540 117 K N 1.221 121.821 120.400 0.334 0.000 2.557 117 K HA 0.514 4.560 4.320 -0.457 0.000 0.261 117 K C -0.159 176.564 176.600 0.203 0.000 0.932 117 K CA -0.773 55.650 56.287 0.228 0.000 0.829 117 K CB 1.624 34.225 32.500 0.170 0.000 1.358 117 K HN 0.729 nan 8.250 nan 0.000 0.430 118 G N 2.949 111.833 108.800 0.140 0.000 2.507 118 G HA2 0.451 4.137 3.960 -0.457 0.000 0.271 118 G HA3 0.451 4.137 3.960 -0.457 0.000 0.271 118 G C -2.508 172.386 174.900 -0.011 0.000 1.189 118 G CA -0.976 44.161 45.100 0.061 0.000 0.859 118 G HN 0.441 nan 8.290 nan 0.000 0.542 119 P HA 0.357 nan 4.420 nan 0.000 0.285 119 P C -0.547 176.678 177.300 -0.125 0.000 1.280 119 P CA -0.527 62.545 63.100 -0.048 0.000 0.862 119 P CB 2.023 33.666 31.700 -0.095 0.000 1.153 120 S N -0.129 115.466 115.700 -0.176 0.000 2.585 120 S HA 0.412 4.608 4.470 -0.457 0.000 0.277 120 S C -0.143 174.080 174.600 -0.627 0.000 1.241 120 S CA -0.513 57.441 58.200 -0.409 0.000 1.041 120 S CB 0.591 63.512 63.200 -0.465 0.000 0.987 120 S HN 0.209 nan 8.310 nan 0.000 0.512 121 V N 4.226 123.734 119.914 -0.678 0.000 2.407 121 V HA 0.510 4.356 4.120 -0.457 0.000 0.291 121 V C -1.267 174.503 176.094 -0.541 0.000 1.018 121 V CA -0.568 61.429 62.300 -0.504 0.000 0.842 121 V CB 0.643 32.308 31.823 -0.263 0.000 0.996 121 V HN 0.714 nan 8.190 nan 0.000 0.426 122 F N 6.183 126.148 119.950 0.026 0.000 2.508 122 F HA 0.648 4.900 4.527 -0.457 0.000 0.325 122 F C -2.092 173.739 175.800 0.052 0.000 1.090 122 F CA -3.030 54.991 58.000 0.035 0.000 0.945 122 F CB 1.830 40.852 39.000 0.037 0.000 1.156 122 F HN 0.272 nan 8.300 nan 0.000 0.463 123 P HA 0.256 nan 4.420 nan 0.000 0.279 123 P C -0.903 176.505 177.300 0.179 0.000 1.239 123 P CA -0.189 63.025 63.100 0.190 0.000 0.789 123 P CB 1.466 33.260 31.700 0.157 0.000 0.933 124 L N 2.322 123.652 121.223 0.177 0.000 2.426 124 L HA 0.424 4.489 4.340 -0.457 0.000 0.255 124 L C 0.867 177.803 176.870 0.110 0.000 1.080 124 L CA -0.856 54.063 54.840 0.132 0.000 0.960 124 L CB 0.634 42.772 42.059 0.132 0.000 1.326 124 L HN 0.368 nan 8.230 nan 0.000 0.441 125 A N 4.438 127.313 122.820 0.091 0.000 2.511 125 A HA 0.432 4.477 4.320 -0.457 0.000 0.242 125 A C -2.053 175.558 177.584 0.045 0.000 1.069 125 A CA -0.781 51.301 52.037 0.076 0.000 0.763 125 A CB -0.364 18.678 19.000 0.070 0.000 1.001 125 A HN 0.369 nan 8.150 nan 0.000 0.498 126 P HA 0.264 nan 4.420 nan 0.000 0.271 126 P C -0.218 177.091 177.300 0.014 0.000 1.218 126 P CA 0.182 63.284 63.100 0.004 0.000 0.780 126 P CB 1.265 32.955 31.700 -0.016 0.000 0.901 127 S N 0.046 115.750 115.700 0.006 0.000 2.757 127 S HA 0.276 4.472 4.470 -0.457 0.000 0.285 127 S C 1.088 175.690 174.600 0.003 0.000 1.196 127 S CA 0.111 58.316 58.200 0.009 0.000 0.856 127 S CB 0.320 63.527 63.200 0.011 0.000 1.212 127 S HN 0.395 nan 8.310 nan 0.000 0.516 128 S N 0.280 115.982 115.700 0.005 0.000 2.481 128 S HA 0.066 4.261 4.470 -0.457 0.000 0.231 128 S C 1.120 175.721 174.600 0.000 0.000 0.996 128 S CA 0.357 58.558 58.200 0.002 0.000 0.942 128 S CB -0.450 62.752 63.200 0.004 0.000 0.768 128 S HN 0.554 nan 8.310 nan 0.000 0.520 129 K N 1.769 122.170 120.400 0.001 0.000 2.426 129 K HA 0.189 4.235 4.320 -0.457 0.000 0.193 129 K C 1.309 177.907 176.600 -0.002 0.000 1.028 129 K CA 0.788 57.075 56.287 -0.001 0.000 1.047 129 K CB 0.215 32.715 32.500 0.000 0.000 0.821 129 K HN 0.622 nan 8.250 nan 0.000 0.513 130 S N -0.703 114.995 115.700 -0.004 0.000 2.843 130 S HA 0.210 4.405 4.470 -0.457 0.000 0.249 130 S C 0.031 174.622 174.600 -0.016 0.000 1.047 130 S CA -0.657 57.538 58.200 -0.009 0.000 1.042 130 S CB 0.393 63.587 63.200 -0.010 0.000 0.936 130 S HN -0.130 nan 8.310 nan 0.000 0.531 131 T N 1.886 116.433 114.554 -0.011 0.000 2.841 131 T HA 0.683 4.759 4.350 -0.457 0.000 0.283 131 T C -1.028 173.666 174.700 -0.009 0.000 1.000 131 T CA -0.523 61.569 62.100 -0.014 0.000 0.977 131 T CB 1.735 70.597 68.868 -0.010 0.000 0.979 131 T HN 0.221 nan 8.240 nan 0.000 0.446 132 S N 2.039 117.732 115.700 -0.011 0.000 2.736 132 S HA 0.650 4.845 4.470 -0.457 0.000 0.285 132 S C 0.610 175.206 174.600 -0.008 0.000 1.163 132 S CA 0.478 58.674 58.200 -0.007 0.000 1.025 132 S CB 0.254 63.451 63.200 -0.005 0.000 1.030 132 S HN 1.354 nan 8.310 nan 0.000 0.486 133 G N 4.205 113.002 108.800 -0.005 0.000 2.583 133 G HA2 -0.218 3.468 3.960 -0.457 0.000 0.292 133 G HA3 -0.218 3.468 3.960 -0.457 0.000 0.292 133 G C 0.753 175.650 174.900 -0.005 0.000 1.203 133 G CA 0.211 45.309 45.100 -0.004 0.000 0.987 133 G HN 1.752 nan 8.290 nan 0.000 0.554 134 G N 0.416 109.212 108.800 -0.006 0.000 3.371 134 G HA2 0.553 4.239 3.960 -0.457 0.000 0.248 134 G HA3 0.553 4.239 3.960 -0.457 0.000 0.248 134 G C 0.554 175.447 174.900 -0.011 0.000 1.161 134 G CA 1.678 46.774 45.100 -0.006 0.000 0.796 134 G HN 1.753 nan 8.290 nan 0.000 0.539 135 T N -2.638 111.905 114.554 -0.018 0.000 2.900 135 T HA 0.726 4.802 4.350 -0.457 0.000 0.295 135 T C -0.642 174.035 174.700 -0.040 0.000 1.044 135 T CA -0.658 61.422 62.100 -0.032 0.000 0.995 135 T CB 2.381 71.226 68.868 -0.037 0.000 1.072 135 T HN -0.084 nan 8.240 nan 0.000 0.473 136 S N 0.465 116.128 115.700 -0.062 0.000 2.568 136 S HA 0.877 5.072 4.470 -0.457 0.000 0.293 136 S C -0.481 174.052 174.600 -0.111 0.000 1.089 136 S CA -0.942 57.217 58.200 -0.068 0.000 0.945 136 S CB 1.679 64.844 63.200 -0.058 0.000 1.077 136 S HN 1.214 nan 8.310 nan 0.000 0.485 137 A N 1.517 124.282 122.820 -0.091 0.000 2.337 137 A HA 0.946 4.992 4.320 -0.457 0.000 0.331 137 A C -0.838 176.675 177.584 -0.118 0.000 1.137 137 A CA -0.721 51.245 52.037 -0.117 0.000 0.807 137 A CB 0.431 19.396 19.000 -0.057 0.000 1.250 137 A HN 0.925 nan 8.150 nan 0.000 0.468 138 L N -1.237 119.881 121.223 -0.175 0.000 2.491 138 L HA 1.071 5.136 4.340 -0.457 0.000 0.254 138 L C -0.040 176.774 176.870 -0.093 0.000 1.048 138 L CA -0.126 54.647 54.840 -0.112 0.000 0.855 138 L CB 1.549 43.521 42.059 -0.145 0.000 1.466 138 L HN 1.301 nan 8.230 nan 0.000 0.409 139 G N -1.274 107.599 108.800 0.121 0.000 2.570 139 G HA2 0.584 4.269 3.960 -0.457 0.000 0.310 139 G HA3 0.584 4.269 3.960 -0.457 0.000 0.310 139 G C -2.037 173.150 174.900 0.479 0.000 1.266 139 G CA -0.352 44.957 45.100 0.349 0.000 0.825 139 G HN 0.801 nan 8.290 nan 0.000 0.483 140 c N -0.564 118.290 118.600 0.424 0.000 2.686 140 c HA 0.682 4.978 4.570 -0.457 0.000 0.318 140 c C -0.779 173.423 174.090 0.187 0.000 1.160 140 c CA -0.566 55.906 56.329 0.237 0.000 1.396 140 c CB 0.886 43.441 42.510 0.075 0.000 1.924 140 c HN 0.780 nan 8.230 nan 0.000 0.471 141 L N 4.578 125.903 121.223 0.171 0.000 2.265 141 L HA 0.656 4.722 4.340 -0.457 0.000 0.289 141 L C -0.541 176.386 176.870 0.094 0.000 1.033 141 L CA 0.187 55.133 54.840 0.178 0.000 0.814 141 L CB 1.078 43.299 42.059 0.270 0.000 1.203 141 L HN 0.507 nan 8.230 nan 0.000 0.423 142 V N 6.100 126.063 119.914 0.081 0.000 2.288 142 V HA 0.402 4.248 4.120 -0.457 0.000 0.266 142 V C 0.183 176.369 176.094 0.154 0.000 1.048 142 V CA -0.588 61.717 62.300 0.010 0.000 0.842 142 V CB 0.520 32.306 31.823 -0.062 0.000 1.064 142 V HN 0.754 nan 8.190 nan 0.000 0.472 143 K N 3.033 123.498 120.400 0.109 0.000 2.203 143 K HA 0.398 4.444 4.320 -0.457 0.000 0.251 143 K C -0.619 176.091 176.600 0.183 0.000 0.944 143 K CA -0.570 55.835 56.287 0.197 0.000 0.829 143 K CB 1.145 33.795 32.500 0.250 0.000 1.125 143 K HN 0.633 nan 8.250 nan 0.000 0.430 144 D N 2.387 122.884 120.400 0.161 0.000 2.927 144 D HA -0.229 4.136 4.640 -0.457 0.000 0.236 144 D C -1.237 175.147 176.300 0.139 0.000 1.163 144 D CA 1.222 55.280 54.000 0.096 0.000 0.801 144 D CB -1.354 39.496 40.800 0.084 0.000 0.975 144 D HN 0.501 nan 8.370 nan 0.000 0.413 145 Y N -1.308 119.020 120.300 0.046 0.000 2.512 145 Y HA 0.783 5.058 4.550 -0.458 0.000 0.348 145 Y C -1.378 174.653 175.900 0.219 0.000 0.990 145 Y CA -1.808 56.278 58.100 -0.023 0.000 1.033 145 Y CB 1.638 39.921 38.460 -0.294 0.000 1.259 145 Y HN -0.030 nan 8.280 nan 0.000 0.461 146 F N 5.229 125.265 119.950 0.143 0.000 2.604 146 F HA 0.760 5.013 4.527 -0.458 0.000 0.316 146 F C -3.038 172.997 175.800 0.393 0.000 1.136 146 F CA -2.100 56.046 58.000 0.244 0.000 0.989 146 F CB 2.689 41.755 39.000 0.110 0.000 1.258 146 F HN 0.466 nan 8.300 nan 0.000 0.451 147 P HA 0.308 nan 4.420 nan 0.000 0.348 147 P C -1.114 176.161 177.300 -0.042 0.000 1.239 147 P CA -0.317 62.368 63.100 -0.692 0.000 0.783 147 P CB 1.597 32.524 31.700 -1.288 0.000 1.515 148 E N 0.157 120.186 120.200 -0.284 0.000 2.374 148 E HA 0.295 4.371 4.350 -0.457 0.000 0.260 148 E C -1.692 174.863 176.600 -0.075 0.000 1.101 148 E CA -1.019 55.286 56.400 -0.158 0.000 0.907 148 E CB -0.033 29.443 29.700 -0.373 0.000 1.014 148 E HN 0.427 nan 8.360 nan 0.000 0.427 149 P HA 0.423 nan 4.420 nan 0.000 0.307 149 P C -0.957 176.377 177.300 0.058 0.000 1.307 149 P CA -0.632 62.477 63.100 0.014 0.000 0.814 149 P CB 1.330 33.013 31.700 -0.027 0.000 1.311 150 V N -0.514 119.379 119.914 -0.036 0.000 2.709 150 V HA 0.364 4.210 4.120 -0.457 0.000 0.308 150 V C -0.237 175.796 176.094 -0.100 0.000 1.062 150 V CA -0.293 61.917 62.300 -0.149 0.000 0.901 150 V CB 2.137 33.662 31.823 -0.497 0.000 1.003 150 V HN 0.588 nan 8.190 nan 0.000 0.425 151 T N 4.254 118.753 114.554 -0.092 0.000 2.794 151 T HA 0.691 4.767 4.350 -0.457 0.000 0.280 151 T C -0.552 174.091 174.700 -0.095 0.000 0.987 151 T CA -0.360 61.697 62.100 -0.070 0.000 0.993 151 T CB 1.532 70.364 68.868 -0.059 0.000 0.939 151 T HN 0.368 nan 8.240 nan 0.000 0.449 152 V N 3.130 122.998 119.914 -0.075 0.000 2.656 152 V HA 0.832 4.678 4.120 -0.457 0.000 0.307 152 V C -0.186 175.847 176.094 -0.101 0.000 1.051 152 V CA -0.742 61.488 62.300 -0.117 0.000 0.893 152 V CB 2.063 33.840 31.823 -0.076 0.000 0.999 152 V HN 1.098 nan 8.190 nan 0.000 0.426 153 S N 2.253 117.823 115.700 -0.217 0.000 2.638 153 S HA 0.800 4.996 4.470 -0.457 0.000 0.274 153 S C -2.045 172.326 174.600 -0.382 0.000 1.157 153 S CA -0.866 57.254 58.200 -0.134 0.000 0.826 153 S CB 1.804 64.972 63.200 -0.054 0.000 1.139 153 S HN 0.512 nan 8.310 nan 0.000 0.474 154 W N 1.028 122.341 121.300 0.022 0.000 2.600 154 W HA 0.567 4.952 4.660 -0.458 0.000 0.325 154 W C -0.255 176.292 176.519 0.047 0.000 1.034 154 W CA -0.191 57.183 57.345 0.047 0.000 1.226 154 W CB 0.948 30.445 29.460 0.062 0.000 1.379 154 W HN 0.852 nan 8.180 nan 0.000 0.466 155 N N 1.985 120.809 118.700 0.206 0.000 2.725 155 N HA -0.238 4.228 4.740 -0.457 0.000 0.251 155 N C 0.080 175.630 175.510 0.068 0.000 1.031 155 N CA 1.636 54.762 53.050 0.127 0.000 0.720 155 N CB -1.718 36.861 38.487 0.154 0.000 0.930 155 N HN 0.514 nan 8.380 nan 0.000 0.543 156 S N -2.670 113.045 115.700 0.025 0.000 3.698 156 S HA -0.114 4.082 4.470 -0.457 0.000 0.338 156 S C 1.273 175.887 174.600 0.024 0.000 1.089 156 S CA 1.686 59.889 58.200 0.005 0.000 0.991 156 S CB -1.639 61.561 63.200 0.001 0.000 0.909 156 S HN 1.735 nan 8.310 nan 0.000 0.485 157 G N -0.430 108.401 108.800 0.051 0.000 2.155 157 G HA2 -0.148 3.538 3.960 -0.457 0.000 0.257 157 G HA3 -0.148 3.538 3.960 -0.457 0.000 0.257 157 G C 0.738 175.677 174.900 0.066 0.000 0.983 157 G CA 0.876 46.012 45.100 0.061 0.000 0.676 157 G HN 1.754 nan 8.290 nan 0.000 0.528 158 A N -0.959 121.907 122.820 0.076 0.000 2.132 158 A HA 0.602 4.647 4.320 -0.457 0.000 0.213 158 A C 1.154 178.789 177.584 0.086 0.000 1.154 158 A CA 0.977 53.053 52.037 0.064 0.000 0.753 158 A CB 0.253 19.284 19.000 0.052 0.000 0.826 158 A HN 0.952 nan 8.150 nan 0.000 0.469 159 L N 1.631 122.937 121.223 0.138 0.000 2.301 159 L HA 0.310 4.376 4.340 -0.457 0.000 0.278 159 L C 0.880 177.831 176.870 0.134 0.000 1.022 159 L CA 0.431 55.362 54.840 0.152 0.000 0.854 159 L CB 1.414 43.627 42.059 0.257 0.000 1.226 159 L HN 0.450 nan 8.230 nan 0.000 0.429 160 T N -1.309 113.280 114.554 0.059 0.000 2.987 160 T HA 0.047 4.123 4.350 -0.457 0.000 0.248 160 T C 0.943 175.618 174.700 -0.041 0.000 0.997 160 T CA -0.026 62.092 62.100 0.029 0.000 1.013 160 T CB 0.251 69.135 68.868 0.025 0.000 1.077 160 T HN 0.388 nan 8.240 nan 0.000 0.483 161 S N 0.978 116.649 115.700 -0.048 0.000 2.498 161 S HA 0.453 4.649 4.470 -0.457 0.000 0.281 161 S C 1.518 176.030 174.600 -0.147 0.000 1.265 161 S CA 0.653 58.803 58.200 -0.084 0.000 1.071 161 S CB -0.518 62.651 63.200 -0.052 0.000 0.894 161 S HN 1.352 nan 8.310 nan 0.000 0.491 162 G N 3.128 111.804 108.800 -0.207 0.000 2.157 162 G HA2 -0.212 3.473 3.960 -0.457 0.000 0.248 162 G HA3 -0.212 3.473 3.960 -0.457 0.000 0.248 162 G C 0.089 174.747 174.900 -0.403 0.000 0.979 162 G CA 0.068 45.002 45.100 -0.277 0.000 0.650 162 G HN 0.888 nan 8.290 nan 0.000 0.529 163 V N 1.578 121.261 119.914 -0.386 0.000 2.686 163 V HA 0.641 4.487 4.120 -0.457 0.000 0.295 163 V C 0.192 176.010 176.094 -0.460 0.000 1.057 163 V CA -0.475 61.616 62.300 -0.348 0.000 1.012 163 V CB 1.573 33.314 31.823 -0.136 0.000 1.006 163 V HN 0.362 nan 8.190 nan 0.000 0.477 164 H N 1.405 120.424 119.070 -0.084 0.000 3.172 164 H HA 0.344 4.625 4.556 -0.457 0.000 0.322 164 H C -0.655 174.591 175.328 -0.138 0.000 1.003 164 H CA -0.494 55.429 56.048 -0.208 0.000 1.466 164 H CB 1.764 31.317 29.762 -0.349 0.000 1.673 164 H HN 0.579 nan 8.280 nan 0.000 0.512 165 T N 5.070 119.635 114.554 0.017 0.000 2.743 165 T HA 0.321 4.397 4.350 -0.457 0.000 0.292 165 T C 0.440 175.140 174.700 -0.000 0.000 0.972 165 T CA -0.446 61.723 62.100 0.116 0.000 0.967 165 T CB 0.084 69.027 68.868 0.125 0.000 0.926 165 T HN 0.130 nan 8.240 nan 0.000 0.459 166 F N 3.420 123.441 119.950 0.118 0.000 2.378 166 F HA 0.404 4.656 4.527 -0.458 0.000 0.319 166 F C -1.631 174.220 175.800 0.084 0.000 1.155 166 F CA -2.261 55.790 58.000 0.085 0.000 1.157 166 F CB -0.112 38.933 39.000 0.075 0.000 1.252 166 F HN 0.338 nan 8.300 nan 0.000 0.550 167 P HA 0.211 nan 4.420 nan 0.000 0.269 167 P C -0.996 176.427 177.300 0.205 0.000 1.215 167 P CA -0.315 62.891 63.100 0.177 0.000 0.780 167 P CB 0.487 32.273 31.700 0.144 0.000 0.898 168 A N 1.889 124.815 122.820 0.175 0.000 2.313 168 A HA 0.441 4.487 4.320 -0.457 0.000 0.261 168 A C -0.411 177.301 177.584 0.213 0.000 1.090 168 A CA -0.251 51.915 52.037 0.215 0.000 0.807 168 A CB 0.332 19.454 19.000 0.202 0.000 1.055 168 A HN 0.425 nan 8.150 nan 0.000 0.492 169 V N 1.764 121.811 119.914 0.221 0.000 2.588 169 V HA 0.463 4.309 4.120 -0.457 0.000 0.304 169 V C -1.020 175.164 176.094 0.150 0.000 1.042 169 V CA -0.697 61.703 62.300 0.167 0.000 0.877 169 V CB 1.536 33.420 31.823 0.101 0.000 0.996 169 V HN 0.870 nan 8.190 nan 0.000 0.425 170 L N 7.018 128.295 121.223 0.091 0.000 2.283 170 L HA 0.453 4.519 4.340 -0.457 0.000 0.287 170 L C 0.396 177.199 176.870 -0.113 0.000 1.073 170 L CA 0.618 55.379 54.840 -0.131 0.000 0.822 170 L CB 0.946 42.892 42.059 -0.188 0.000 1.186 170 L HN 0.738 nan 8.230 nan 0.000 0.436 171 Q N 1.907 121.626 119.800 -0.135 0.000 2.396 171 Q HA 0.148 4.214 4.340 -0.457 0.000 0.221 171 Q C 1.287 177.221 176.000 -0.110 0.000 1.025 171 Q CA 0.401 56.151 55.803 -0.089 0.000 0.946 171 Q CB 0.682 29.378 28.738 -0.069 0.000 1.224 171 Q HN 0.819 nan 8.270 nan 0.000 0.539 172 S N -0.801 114.853 115.700 -0.077 0.000 2.507 172 S HA -0.144 4.052 4.470 -0.457 0.000 0.235 172 S C 1.662 176.205 174.600 -0.095 0.000 0.988 172 S CA 1.103 59.257 58.200 -0.077 0.000 0.944 172 S CB -0.272 62.897 63.200 -0.052 0.000 0.762 172 S HN 0.637 nan 8.310 nan 0.000 0.526 173 S N 0.436 116.075 115.700 -0.102 0.000 2.489 173 S HA 0.396 4.591 4.470 -0.457 0.000 0.228 173 S C 1.699 176.198 174.600 -0.169 0.000 0.995 173 S CA 0.550 58.684 58.200 -0.110 0.000 0.934 173 S CB -0.652 62.497 63.200 -0.086 0.000 0.771 173 S HN 1.468 nan 8.310 nan 0.000 0.522 174 G N 0.488 109.159 108.800 -0.216 0.000 2.179 174 G HA2 -0.163 3.523 3.960 -0.457 0.000 0.220 174 G HA3 -0.163 3.523 3.960 -0.457 0.000 0.220 174 G C -0.161 174.498 174.900 -0.403 0.000 0.990 174 G CA 0.018 44.926 45.100 -0.320 0.000 0.646 174 G HN 0.505 nan 8.290 nan 0.000 0.517 175 L N 0.350 121.394 121.223 -0.297 0.000 2.322 175 L HA 0.664 4.729 4.340 -0.457 0.000 0.279 175 L C 0.453 177.117 176.870 -0.343 0.000 1.036 175 L CA -1.489 53.200 54.840 -0.252 0.000 0.807 175 L CB 0.898 42.892 42.059 -0.109 0.000 1.226 175 L HN 0.051 nan 8.230 nan 0.000 0.433 176 Y N 0.644 120.745 120.300 -0.331 0.000 2.301 176 Y HA 0.324 4.599 4.550 -0.458 0.000 0.328 176 Y C 0.664 176.338 175.900 -0.377 0.000 1.242 176 Y CA 0.094 57.907 58.100 -0.478 0.000 1.323 176 Y CB 1.485 39.401 38.460 -0.907 0.000 1.266 176 Y HN 0.471 nan 8.280 nan 0.000 0.527 177 S N 4.039 119.797 115.700 0.096 0.000 2.672 177 S HA 0.620 4.815 4.470 -0.457 0.000 0.291 177 S C -1.930 172.833 174.600 0.271 0.000 1.145 177 S CA -0.724 57.603 58.200 0.212 0.000 1.013 177 S CB 0.523 63.801 63.200 0.130 0.000 1.017 177 S HN 0.593 nan 8.310 nan 0.000 0.487 178 L N 4.509 125.934 121.223 0.336 0.000 2.388 178 L HA 0.899 4.965 4.340 -0.457 0.000 0.264 178 L C -0.965 176.029 176.870 0.207 0.000 0.998 178 L CA -0.257 54.746 54.840 0.271 0.000 0.817 178 L CB 1.956 44.193 42.059 0.298 0.000 1.338 178 L HN 0.839 nan 8.230 nan 0.000 0.414 179 S N 2.030 117.858 115.700 0.214 0.000 2.521 179 S HA 0.687 4.882 4.470 -0.457 0.000 0.295 179 S C -0.733 174.083 174.600 0.359 0.000 1.098 179 S CA -0.571 57.758 58.200 0.215 0.000 0.999 179 S CB 1.742 65.004 63.200 0.104 0.000 1.034 179 S HN 0.755 nan 8.310 nan 0.000 0.483 180 S N 1.855 117.771 115.700 0.360 0.000 2.519 180 S HA 0.748 4.943 4.470 -0.457 0.000 0.309 180 S C -0.421 174.496 174.600 0.529 0.000 1.100 180 S CA -0.388 58.092 58.200 0.466 0.000 1.059 180 S CB 0.539 63.998 63.200 0.431 0.000 1.008 180 S HN 1.629 nan 8.310 nan 0.000 0.478 181 V N 2.438 122.596 119.914 0.406 0.000 3.126 181 V HA 1.029 4.874 4.120 -0.457 0.000 0.314 181 V C -0.728 175.266 176.094 -0.167 0.000 1.138 181 V CA -0.683 61.710 62.300 0.155 0.000 1.034 181 V CB 1.524 33.470 31.823 0.205 0.000 1.075 181 V HN 0.856 nan 8.190 nan 0.000 0.442 182 V N 1.287 120.960 119.914 -0.402 0.000 3.000 182 V HA 0.760 4.605 4.120 -0.457 0.000 0.300 182 V C -0.344 175.510 176.094 -0.400 0.000 1.251 182 V CA 0.562 62.553 62.300 -0.515 0.000 0.972 182 V CB 2.493 33.751 31.823 -0.942 0.000 1.065 182 V HN 1.610 nan 8.190 nan 0.000 0.431 183 T N 3.125 117.506 114.554 -0.289 0.000 2.867 183 T HA 0.839 4.915 4.350 -0.457 0.000 0.282 183 T C -0.631 173.922 174.700 -0.245 0.000 1.000 183 T CA -0.515 61.452 62.100 -0.221 0.000 1.042 183 T CB 1.613 70.408 68.868 -0.122 0.000 0.973 183 T HN 1.343 nan 8.240 nan 0.000 0.465 184 V N 2.256 122.032 119.914 -0.231 0.000 3.188 184 V HA 0.609 4.454 4.120 -0.457 0.000 0.305 184 V C -2.903 173.134 176.094 -0.095 0.000 1.232 184 V CA -2.740 59.447 62.300 -0.189 0.000 1.043 184 V CB 2.497 34.109 31.823 -0.351 0.000 1.068 184 V HN 0.770 nan 8.190 nan 0.000 0.439 185 P HA 0.190 nan 4.420 nan 0.000 0.262 185 P C 0.522 177.826 177.300 0.008 0.000 1.199 185 P CA 0.484 63.582 63.100 -0.004 0.000 0.763 185 P CB 0.807 32.519 31.700 0.020 0.000 0.790 186 S N 2.352 118.051 115.700 -0.002 0.000 2.365 186 S HA -0.203 3.993 4.470 -0.457 0.000 0.225 186 S C 1.966 176.584 174.600 0.029 0.000 1.039 186 S CA 2.035 60.239 58.200 0.007 0.000 1.033 186 S CB -0.935 62.266 63.200 0.001 0.000 0.887 186 S HN 0.664 nan 8.310 nan 0.000 0.447 187 S N 2.335 118.050 115.700 0.026 0.000 2.420 187 S HA -0.165 4.030 4.470 -0.457 0.000 0.237 187 S C 1.889 176.517 174.600 0.047 0.000 1.023 187 S CA 1.422 59.640 58.200 0.030 0.000 0.991 187 S CB -0.825 62.388 63.200 0.022 0.000 0.792 187 S HN 0.663 nan 8.310 nan 0.000 0.488 188 S N 1.690 117.431 115.700 0.069 0.000 2.515 188 S HA 0.176 4.371 4.470 -0.457 0.000 0.231 188 S C 1.597 176.284 174.600 0.145 0.000 0.987 188 S CA 0.261 58.523 58.200 0.104 0.000 0.936 188 S CB -0.839 62.455 63.200 0.158 0.000 0.766 188 S HN 0.570 nan 8.310 nan 0.000 0.528 189 L N 0.910 122.216 121.223 0.139 0.000 2.642 189 L HA 0.085 4.151 4.340 -0.457 0.000 0.236 189 L C 2.321 179.250 176.870 0.098 0.000 1.169 189 L CA 0.791 55.724 54.840 0.155 0.000 0.851 189 L CB -0.647 41.473 42.059 0.101 0.000 0.968 189 L HN 0.598 nan 8.230 nan 0.000 0.453 190 G N -1.284 107.556 108.800 0.066 0.000 2.743 190 G HA2 -0.104 3.582 3.960 -0.457 0.000 0.206 190 G HA3 -0.104 3.582 3.960 -0.457 0.000 0.206 190 G C 1.487 176.400 174.900 0.021 0.000 1.115 190 G CA 0.854 45.977 45.100 0.040 0.000 0.782 190 G HN 0.359 nan 8.290 nan 0.000 0.524 191 T N -2.590 111.972 114.554 0.014 0.000 2.985 191 T HA 0.321 4.396 4.350 -0.457 0.000 0.254 191 T C 0.660 175.328 174.700 -0.053 0.000 1.021 191 T CA -0.035 62.058 62.100 -0.012 0.000 0.957 191 T CB 0.514 69.379 68.868 -0.006 0.000 1.047 191 T HN 0.102 nan 8.240 nan 0.000 0.511 192 Q N 1.455 121.205 119.800 -0.084 0.000 2.274 192 Q HA 0.581 4.646 4.340 -0.457 0.000 0.260 192 Q C -1.196 174.568 176.000 -0.393 0.000 0.974 192 Q CA -0.235 55.410 55.803 -0.264 0.000 0.876 192 Q CB 1.966 30.486 28.738 -0.362 0.000 1.297 192 Q HN 0.211 nan 8.270 nan 0.000 0.446 193 T N 3.386 117.697 114.554 -0.405 0.000 2.794 193 T HA 0.455 4.531 4.350 -0.457 0.000 0.280 193 T C -1.263 173.186 174.700 -0.417 0.000 0.987 193 T CA -0.232 61.700 62.100 -0.279 0.000 0.993 193 T CB 0.231 69.033 68.868 -0.110 0.000 0.939 193 T HN 0.318 nan 8.240 nan 0.000 0.449 194 Y N 2.784 123.157 120.300 0.122 0.000 2.328 194 Y HA 0.622 4.898 4.550 -0.457 0.000 0.337 194 Y C 0.180 176.230 175.900 0.251 0.000 0.966 194 Y CA -1.164 57.067 58.100 0.219 0.000 1.136 194 Y CB 0.862 39.458 38.460 0.226 0.000 1.170 194 Y HN 0.453 nan 8.280 nan 0.000 0.470 195 I N 3.729 124.502 120.570 0.339 0.000 2.498 195 I HA 0.413 4.308 4.170 -0.457 0.000 0.290 195 I C -0.637 175.404 176.117 -0.127 0.000 1.032 195 I CA -0.982 60.387 61.300 0.116 0.000 1.073 195 I CB 1.571 39.587 38.000 0.027 0.000 1.251 195 I HN 0.652 nan 8.210 nan 0.000 0.426 196 c N 2.743 121.062 118.600 -0.468 0.000 2.350 196 c HA 0.621 4.916 4.570 -0.457 0.000 0.348 196 c C -0.262 173.526 174.090 -0.504 0.000 1.260 196 c CA -0.758 54.969 56.329 -1.004 0.000 1.966 196 c CB -0.218 41.483 42.510 -1.349 0.000 2.380 196 c HN 0.819 nan 8.230 nan 0.000 0.535 197 N N 1.958 120.386 118.700 -0.453 0.000 2.476 197 N HA 0.555 5.020 4.740 -0.457 0.000 0.257 197 N C -1.015 174.351 175.510 -0.239 0.000 0.970 197 N CA -0.459 52.436 53.050 -0.260 0.000 0.938 197 N CB 1.710 40.091 38.487 -0.177 0.000 1.144 197 N HN 0.642 nan 8.380 nan 0.000 0.500 198 V N 2.232 122.025 119.914 -0.201 0.000 2.398 198 V HA 0.405 4.251 4.120 -0.457 0.000 0.286 198 V C -0.189 175.827 176.094 -0.130 0.000 1.026 198 V CA -0.755 61.438 62.300 -0.179 0.000 0.868 198 V CB 1.126 32.831 31.823 -0.195 0.000 0.982 198 V HN 0.704 nan 8.190 nan 0.000 0.443 199 N N 1.965 120.598 118.700 -0.113 0.000 2.269 199 N HA 0.499 4.964 4.740 -0.457 0.000 0.304 199 N C -1.114 174.378 175.510 -0.030 0.000 1.072 199 N CA -0.746 52.261 53.050 -0.070 0.000 0.802 199 N CB 1.712 40.158 38.487 -0.069 0.000 1.348 199 N HN 0.812 nan 8.380 nan 0.000 0.484 200 H N 2.088 121.082 119.070 -0.127 0.000 3.108 200 H HA 0.173 4.455 4.556 -0.458 0.000 0.301 200 H C -0.110 175.176 175.328 -0.071 0.000 1.139 200 H CA -0.333 55.643 56.048 -0.121 0.000 1.552 200 H CB 0.666 30.349 29.762 -0.131 0.000 1.663 200 H HN 0.588 nan 8.280 nan 0.000 0.517 201 K N 2.799 123.030 120.400 -0.282 0.000 2.063 201 K HA -0.074 3.972 4.320 -0.457 0.000 0.208 201 K C -1.071 175.338 176.600 -0.317 0.000 1.048 201 K CA 1.230 57.373 56.287 -0.241 0.000 0.928 201 K CB -0.648 31.750 32.500 -0.169 0.000 0.713 201 K HN 0.416 nan 8.250 nan 0.000 0.442 202 P HA -0.187 nan 4.420 nan 0.000 0.217 202 P C 1.147 178.317 177.300 -0.216 0.000 1.151 202 P CA 1.709 64.581 63.100 -0.380 0.000 0.849 202 P CB 0.053 31.477 31.700 -0.460 0.000 0.787 203 S N -3.336 112.233 115.700 -0.219 0.000 2.539 203 S HA 0.161 4.357 4.470 -0.457 0.000 0.221 203 S C 0.476 175.086 174.600 0.017 0.000 0.987 203 S CA -0.176 58.052 58.200 0.048 0.000 0.929 203 S CB -1.124 62.251 63.200 0.292 0.000 0.832 203 S HN 0.061 nan 8.310 nan 0.000 0.492 204 N N 1.129 119.793 118.700 -0.061 0.000 2.608 204 N HA -0.148 4.318 4.740 -0.457 0.000 0.273 204 N C -1.244 174.263 175.510 -0.004 0.000 1.133 204 N CA 1.091 54.115 53.050 -0.043 0.000 0.726 204 N CB -1.229 37.238 38.487 -0.033 0.000 0.890 204 N HN 0.487 nan 8.380 nan 0.000 0.548 205 T N 2.495 117.058 114.554 0.014 0.000 2.841 205 T HA 0.442 4.518 4.350 -0.457 0.000 0.283 205 T C -0.207 174.485 174.700 -0.012 0.000 1.000 205 T CA -0.596 61.516 62.100 0.021 0.000 0.977 205 T CB 1.726 70.633 68.868 0.064 0.000 0.979 205 T HN 0.188 nan 8.240 nan 0.000 0.446 206 K N 2.507 122.890 120.400 -0.028 0.000 2.502 206 K HA 0.676 4.722 4.320 -0.457 0.000 0.254 206 K C -1.356 175.211 176.600 -0.055 0.000 0.947 206 K CA -0.541 55.719 56.287 -0.046 0.000 0.834 206 K CB 1.592 34.068 32.500 -0.040 0.000 1.112 206 K HN 0.338 nan 8.250 nan 0.000 0.427 207 V N 2.032 121.899 119.914 -0.078 0.000 2.914 207 V HA 0.479 4.325 4.120 -0.457 0.000 0.314 207 V C -0.951 175.079 176.094 -0.105 0.000 1.084 207 V CA -0.925 61.322 62.300 -0.089 0.000 0.963 207 V CB 2.329 34.087 31.823 -0.108 0.000 1.025 207 V HN 0.706 nan 8.190 nan 0.000 0.432 208 D N 2.128 122.472 120.400 -0.093 0.000 2.855 208 D HA 0.493 4.858 4.640 -0.457 0.000 0.241 208 D C -0.958 175.294 176.300 -0.079 0.000 1.277 208 D CA -0.532 53.410 54.000 -0.097 0.000 0.918 208 D CB 2.732 43.490 40.800 -0.069 0.000 1.462 208 D HN 0.385 nan 8.370 nan 0.000 0.559 209 K N 1.235 121.579 120.400 -0.094 0.000 2.426 209 K HA 0.282 4.327 4.320 -0.457 0.000 0.254 209 K C -0.706 175.890 176.600 -0.007 0.000 0.936 209 K CA -0.704 55.556 56.287 -0.045 0.000 0.801 209 K CB 2.142 34.612 32.500 -0.050 0.000 1.139 209 K HN 0.078 nan 8.250 nan 0.000 0.424 210 K N 3.344 123.767 120.400 0.037 0.000 2.227 210 K HA 0.289 4.335 4.320 -0.457 0.000 0.280 210 K C -1.008 175.669 176.600 0.129 0.000 1.041 210 K CA -0.575 55.763 56.287 0.085 0.000 0.905 210 K CB 0.892 33.430 32.500 0.064 0.000 1.068 210 K HN 0.317 nan 8.250 nan 0.000 0.470 211 V N 5.212 125.253 119.914 0.211 0.000 2.333 211 V HA 0.215 4.061 4.120 -0.457 0.000 0.274 211 V C -0.298 175.918 176.094 0.204 0.000 1.028 211 V CA -0.518 61.915 62.300 0.223 0.000 0.851 211 V CB 0.865 32.878 31.823 0.318 0.000 1.000 211 V HN 0.818 nan 8.190 nan 0.000 0.456 212 E N 5.618 125.904 120.200 0.144 0.000 2.221 212 E HA 0.497 4.572 4.350 -0.457 0.000 0.268 212 E C -2.612 174.046 176.600 0.096 0.000 0.933 212 E CA -2.083 54.390 56.400 0.121 0.000 0.809 212 E CB 1.890 31.645 29.700 0.091 0.000 1.190 212 E HN 0.426 nan 8.360 nan 0.000 0.406 213 P HA 0.064 nan 4.420 nan 0.000 0.272 213 P C -1.043 176.286 177.300 0.049 0.000 1.230 213 P CA 0.018 63.155 63.100 0.062 0.000 0.788 213 P CB 0.568 32.304 31.700 0.059 0.000 0.949 214 K N 0.974 121.397 120.400 0.038 0.000 2.324 214 K HA 0.718 4.764 4.320 -0.457 0.000 0.253 214 K C -0.580 176.034 176.600 0.024 0.000 0.932 214 K CA -0.502 55.804 56.287 0.031 0.000 0.799 214 K CB 2.103 34.620 32.500 0.028 0.000 1.154 214 K HN 0.389 nan 8.250 nan 0.000 0.425 215 S N 0.000 115.712 115.700 0.021 0.000 2.498 215 S HA 0.000 4.196 4.470 -0.457 0.000 0.327 215 S CA 0.000 58.210 58.200 0.016 0.000 1.107 215 S CB 0.000 63.211 63.200 0.018 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517