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 1iyb_1_B DATA FIRST_RESID -3 DATA SEQUENCE YVEFAQDFDF FYFVQQWPGS YcDTKQSccY PKTGKPASDF GIHGLWPNNN DATA SEQUENCE DGSYPSNcDS NSPYDQSQVS DLISRMQQNW PTLAcPSGTG SAFWSHEWEK DATA SEQUENCE HGTcAENVFD QHGYFKKALD LKNQINLLEI LQGAGIHPDG GFYSLNSIKN DATA SEQUENCE AIRSAIGYAP GIEcNVDESG NSQLYQIYIc VDGSGSNLIE cPIFPRGKcG DATA SEQUENCE SSIEFPTF 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 -3 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 -3 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 -2 V N 2.610 122.568 119.914 0.074 0.000 2.465 -2 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 -2 V C -0.289 175.812 176.094 0.011 0.000 1.045 -2 V CA -0.532 61.726 62.300 -0.070 0.000 0.938 -2 V CB 1.259 33.067 31.823 -0.024 0.000 0.986 -2 V HN 0.764 nan 8.190 nan 0.000 0.467 -1 E N 2.777 122.853 120.200 -0.207 0.000 2.207 -1 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 -1 E C -0.848 175.570 176.600 -0.304 0.000 0.927 -1 E CA -0.441 55.909 56.400 -0.083 0.000 0.799 -1 E CB 2.022 31.660 29.700 -0.104 0.000 1.172 -1 E HN 0.605 nan 8.360 nan 0.000 0.404 0 F N 0.338 120.244 119.950 -0.074 0.000 2.767 0 F HA 0.371 4.898 4.527 -0.001 0.000 0.323 0 F C 0.423 176.129 175.800 -0.156 0.000 1.091 0 F CA -0.169 57.783 58.000 -0.081 0.000 1.192 0 F CB 1.305 40.291 39.000 -0.023 0.000 1.056 0 F HN 0.393 nan 8.300 nan 0.000 0.571 1 A N -0.319 122.424 122.820 -0.128 0.000 2.515 1 A HA 0.563 4.882 4.320 -0.000 0.000 0.296 1 A C 0.391 177.789 177.584 -0.310 0.000 1.094 1 A CA -0.409 51.416 52.037 -0.353 0.000 0.718 1 A CB 1.436 19.857 19.000 -0.965 0.000 1.307 1 A HN 0.158 nan 8.150 nan 0.000 0.408 2 Q N -0.346 119.303 119.800 -0.251 0.000 2.204 2 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 2 Q C 0.073 176.005 176.000 -0.114 0.000 0.946 2 Q CA 1.262 56.977 55.803 -0.146 0.000 0.859 2 Q CB 0.253 28.943 28.738 -0.080 0.000 0.946 2 Q HN 0.778 nan 8.270 nan 0.000 0.474 3 D N -0.623 119.717 120.400 -0.100 0.000 2.417 3 D HA 0.109 4.749 4.640 -0.000 0.000 0.207 3 D C -0.067 176.286 176.300 0.088 0.000 1.075 3 D CA 0.264 54.276 54.000 0.019 0.000 0.851 3 D CB 0.644 41.501 40.800 0.095 0.000 0.976 3 D HN 0.107 nan 8.370 nan 0.000 0.505 4 F N -1.269 118.635 119.950 -0.078 0.000 2.664 4 F HA 0.484 5.011 4.527 -0.000 0.000 0.317 4 F C 0.302 176.046 175.800 -0.093 0.000 1.108 4 F CA -0.960 56.968 58.000 -0.120 0.000 0.957 4 F CB 1.018 39.893 39.000 -0.210 0.000 1.365 4 F HN -0.451 nan 8.300 nan 0.000 0.475 5 D N 0.503 120.904 120.400 0.002 0.000 2.269 5 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 5 D C -0.003 176.395 176.300 0.163 0.000 0.962 5 D CA 1.760 55.792 54.000 0.054 0.000 0.884 5 D CB 0.273 41.201 40.800 0.213 0.000 1.023 5 D HN 0.483 nan 8.370 nan 0.000 0.484 6 F N -1.807 118.168 119.950 0.042 0.000 3.016 6 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 6 F C -1.617 174.171 175.800 -0.021 0.000 1.196 6 F CA -1.541 56.473 58.000 0.024 0.000 0.929 6 F CB 0.867 39.843 39.000 -0.040 0.000 1.440 6 F HN -0.353 nan 8.300 nan 0.000 0.505 7 F N 0.384 120.466 119.950 0.220 0.000 2.546 7 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 7 F C -1.141 174.744 175.800 0.142 0.000 1.076 7 F CA -0.944 57.092 58.000 0.060 0.000 0.928 7 F CB 1.968 41.060 39.000 0.153 0.000 1.189 7 F HN 0.368 nan 8.300 nan 0.000 0.465 8 Y N 2.208 122.675 120.300 0.277 0.000 2.331 8 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 8 Y C -0.733 175.119 175.900 -0.079 0.000 0.992 8 Y CA -1.096 57.099 58.100 0.158 0.000 1.121 8 Y CB 1.471 40.008 38.460 0.129 0.000 1.184 8 Y HN 0.436 nan 8.280 nan 0.000 0.469 9 F N 5.406 125.297 119.950 -0.099 0.000 2.361 9 F HA 0.569 5.096 4.527 0.000 0.000 0.364 9 F C -1.221 174.250 175.800 -0.548 0.000 1.120 9 F CA -1.220 56.561 58.000 -0.367 0.000 1.102 9 F CB 0.298 39.125 39.000 -0.287 0.000 1.183 9 F HN 0.089 nan 8.300 nan 0.000 0.476 10 V N 6.587 125.711 119.914 -1.316 0.000 2.459 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 10 V C -0.461 174.898 176.094 -1.224 0.000 1.029 10 V CA -0.686 60.747 62.300 -1.445 0.000 0.874 10 V CB 1.475 32.101 31.823 -1.995 0.000 0.985 10 V HN 0.704 nan 8.190 nan 0.000 0.438 11 Q N 3.329 122.583 119.800 -0.910 0.000 2.377 11 Q HA 0.593 4.932 4.340 -0.000 0.000 0.271 11 Q C -0.954 174.905 176.000 -0.236 0.000 1.077 11 Q CA -0.787 54.687 55.803 -0.549 0.000 0.820 11 Q CB 3.037 31.495 28.738 -0.467 0.000 1.347 11 Q HN 0.875 nan 8.270 nan 0.000 0.444 12 Q N 0.739 120.488 119.800 -0.084 0.000 2.348 12 Q HA 0.410 4.750 4.340 -0.000 0.000 0.271 12 Q C -1.262 174.799 176.000 0.101 0.000 1.067 12 Q CA -0.860 54.917 55.803 -0.042 0.000 0.839 12 Q CB 2.144 30.778 28.738 -0.173 0.000 1.354 12 Q HN 0.706 nan 8.270 nan 0.000 0.447 13 W N 5.301 126.542 121.300 -0.099 0.000 2.316 13 W HA 0.225 4.884 4.660 -0.000 0.000 0.308 13 W C -2.205 174.189 176.519 -0.210 0.000 1.106 13 W CA -2.629 54.494 57.345 -0.370 0.000 1.262 13 W CB 1.393 30.658 29.460 -0.326 0.000 1.233 13 W HN 0.695 nan 8.180 nan 0.000 0.447 14 P HA -0.186 nan 4.420 nan 0.000 0.218 14 P C 1.557 178.290 177.300 -0.944 0.000 1.148 14 P CA 2.321 64.718 63.100 -1.172 0.000 0.822 14 P CB -0.028 30.496 31.700 -1.960 0.000 0.784 15 G N -0.345 107.733 108.800 -1.204 0.000 2.470 15 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 15 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 15 G C 1.587 176.588 174.900 0.168 0.000 1.121 15 G CA 0.586 45.614 45.100 -0.121 0.000 0.766 15 G HN 0.275 nan 8.290 nan 0.000 0.553 16 S N -1.381 114.456 115.700 0.229 0.000 2.503 16 S HA 0.099 4.568 4.470 -0.000 0.000 0.217 16 S C 1.615 176.275 174.600 0.100 0.000 0.999 16 S CA -0.220 58.137 58.200 0.262 0.000 0.914 16 S CB -0.074 63.392 63.200 0.443 0.000 0.782 16 S HN 0.513 nan 8.310 nan 0.000 0.520 17 Y N 0.528 120.832 120.300 0.006 0.000 2.448 17 Y HA 0.088 4.638 4.550 -0.000 0.000 0.289 17 Y C 1.776 177.650 175.900 -0.043 0.000 1.114 17 Y CA 0.443 58.520 58.100 -0.038 0.000 1.235 17 Y CB -0.003 38.469 38.460 0.021 0.000 1.045 17 Y HN 0.227 nan 8.280 nan 0.000 0.554 18 c N 1.118 119.773 118.600 0.092 0.000 2.791 18 c HA 0.118 4.688 4.570 -0.000 0.000 0.270 18 c C 0.985 175.097 174.090 0.037 0.000 1.257 18 c CA 0.569 56.953 56.329 0.092 0.000 1.699 18 c CB -0.947 41.740 42.510 0.295 0.000 1.904 18 c HN 0.660 nan 8.230 nan 0.000 0.603 19 D N 0.545 120.954 120.400 0.016 0.000 2.593 19 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 19 D C 0.571 176.851 176.300 -0.034 0.000 1.257 19 D CA 0.155 54.164 54.000 0.015 0.000 0.828 19 D CB -0.365 40.474 40.800 0.067 0.000 1.049 19 D HN 0.462 nan 8.370 nan 0.000 0.490 20 T N -2.644 111.852 114.554 -0.096 0.000 2.893 20 T HA 0.297 4.647 4.350 -0.000 0.000 0.279 20 T C 1.258 175.899 174.700 -0.098 0.000 0.991 20 T CA -0.678 61.354 62.100 -0.113 0.000 0.950 20 T CB 1.708 70.461 68.868 -0.191 0.000 1.223 20 T HN 0.048 nan 8.240 nan 0.000 0.585 21 K N -0.392 119.954 120.400 -0.090 0.000 2.365 21 K HA 0.041 4.360 4.320 -0.000 0.000 0.199 21 K C 0.699 177.246 176.600 -0.089 0.000 1.045 21 K CA 0.498 56.742 56.287 -0.072 0.000 0.962 21 K CB -0.111 32.355 32.500 -0.055 0.000 0.759 21 K HN 0.559 nan 8.250 nan 0.000 0.469 22 Q N 1.822 121.544 119.800 -0.129 0.000 2.260 22 Q HA 0.143 4.483 4.340 -0.000 0.000 0.238 22 Q C -0.420 175.490 176.000 -0.150 0.000 0.948 22 Q CA -0.688 55.030 55.803 -0.142 0.000 0.895 22 Q CB 1.694 30.320 28.738 -0.187 0.000 1.218 22 Q HN 0.316 nan 8.270 nan 0.000 0.470 23 S N -0.124 115.504 115.700 -0.121 0.000 2.601 23 S HA 0.517 4.986 4.470 -0.000 0.000 0.271 23 S C -0.109 174.430 174.600 -0.102 0.000 1.305 23 S CA -0.923 57.216 58.200 -0.102 0.000 1.022 23 S CB 0.836 63.990 63.200 -0.076 0.000 0.940 23 S HN 0.759 nan 8.310 nan 0.000 0.525 24 c N 1.353 119.912 118.600 -0.068 0.000 2.712 24 c HA 0.876 5.446 4.570 -0.000 0.000 0.308 24 c C -0.596 173.476 174.090 -0.030 0.000 1.201 24 c CA -0.687 55.658 56.329 0.027 0.000 1.554 24 c CB 0.278 42.854 42.510 0.111 0.000 2.117 24 c HN 0.992 nan 8.230 nan 0.000 0.480 25 c N 3.724 122.331 118.600 0.011 0.000 2.482 25 c HA 0.645 5.215 4.570 -0.000 0.000 0.317 25 c C -0.856 173.279 174.090 0.074 0.000 1.197 25 c CA -0.450 55.843 56.329 -0.060 0.000 1.432 25 c CB 0.552 43.036 42.510 -0.043 0.000 2.062 25 c HN 0.885 nan 8.230 nan 0.000 0.471 26 Y N 3.940 124.261 120.300 0.035 0.000 2.497 26 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 26 Y C -1.286 174.621 175.900 0.012 0.000 1.199 26 Y CA -1.961 56.164 58.100 0.042 0.000 1.425 26 Y CB -0.237 38.250 38.460 0.046 0.000 1.291 26 Y HN 0.503 nan 8.280 nan 0.000 0.562 27 P HA 0.053 nan 4.420 nan 0.000 0.274 27 P C -0.050 177.297 177.300 0.079 0.000 1.260 27 P CA -0.265 62.881 63.100 0.076 0.000 0.793 27 P CB 1.045 32.775 31.700 0.051 0.000 1.048 28 K N -0.396 120.030 120.400 0.043 0.000 2.280 28 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 28 K C 1.699 178.332 176.600 0.055 0.000 1.047 28 K CA 1.922 58.235 56.287 0.044 0.000 0.942 28 K CB -0.780 31.735 32.500 0.026 0.000 0.739 28 K HN 0.613 nan 8.250 nan 0.000 0.457 29 T N -1.996 112.596 114.554 0.065 0.000 3.118 29 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 29 T C 0.941 175.675 174.700 0.056 0.000 1.139 29 T CA 0.170 62.310 62.100 0.066 0.000 1.085 29 T CB 0.077 68.996 68.868 0.086 0.000 0.934 29 T HN 0.353 nan 8.240 nan 0.000 0.518 30 G N 1.094 109.934 108.800 0.067 0.000 2.498 30 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.651 30 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.651 30 G C -0.860 174.041 174.900 0.002 0.000 1.284 30 G CA -0.678 44.456 45.100 0.056 0.000 0.950 30 G HN 0.521 nan 8.290 nan 0.000 0.511 31 K N 1.012 121.341 120.400 -0.119 0.000 2.436 31 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 31 K C -1.727 174.732 176.600 -0.235 0.000 1.044 31 K CA -0.574 55.414 56.287 -0.499 0.000 1.028 31 K CB 0.097 32.212 32.500 -0.641 0.000 0.919 31 K HN 0.280 nan 8.250 nan 0.000 0.474 32 P HA 0.008 nan 4.420 nan 0.000 0.272 32 P C -1.135 176.189 177.300 0.039 0.000 1.240 32 P CA -0.348 62.744 63.100 -0.013 0.000 0.791 32 P CB 0.713 32.397 31.700 -0.027 0.000 0.978 33 A N 1.140 123.975 122.820 0.026 0.000 2.425 33 A HA 0.175 4.495 4.320 -0.000 0.000 0.242 33 A C 0.448 178.067 177.584 0.057 0.000 1.077 33 A CA 0.097 52.158 52.037 0.040 0.000 0.781 33 A CB -0.400 18.625 19.000 0.043 0.000 1.020 33 A HN 0.447 nan 8.150 nan 0.000 0.494 34 S N 1.358 117.118 115.700 0.101 0.000 4.139 34 S HA 0.318 4.788 4.470 -0.000 0.000 0.215 34 S C -0.392 174.280 174.600 0.120 0.000 1.390 34 S CA 0.086 58.355 58.200 0.115 0.000 0.885 34 S CB -0.809 62.515 63.200 0.207 0.000 1.560 34 S HN 0.757 nan 8.310 nan 0.000 0.449 35 D N 0.002 120.385 120.400 -0.029 0.000 2.583 35 D HA 0.434 5.074 4.640 -0.000 0.000 0.248 35 D C -0.788 175.559 176.300 0.078 0.000 1.209 35 D CA -0.825 53.309 54.000 0.224 0.000 0.848 35 D CB 0.664 41.583 40.800 0.197 0.000 1.431 35 D HN 0.084 nan 8.370 nan 0.000 0.436 36 F N 0.480 120.598 119.950 0.281 0.000 2.553 36 F HA 0.481 5.008 4.527 -0.000 0.000 0.356 36 F C 1.473 177.257 175.800 -0.026 0.000 1.142 36 F CA 0.961 59.053 58.000 0.153 0.000 1.322 36 F CB 0.931 40.006 39.000 0.125 0.000 1.126 36 F HN 0.263 nan 8.300 nan 0.000 0.599 37 G N 2.486 111.320 108.800 0.056 0.000 2.481 37 G HA2 0.624 4.584 3.960 -0.000 0.000 0.315 37 G HA3 0.624 4.584 3.960 -0.000 0.000 0.315 37 G C -0.950 173.871 174.900 -0.131 0.000 1.231 37 G CA -0.935 44.154 45.100 -0.019 0.000 0.968 37 G HN 0.565 nan 8.290 nan 0.000 0.482 38 I N 0.518 120.928 120.570 -0.267 0.000 2.588 38 I HA 0.075 4.245 4.170 -0.000 0.000 0.283 38 I C 1.289 177.023 176.117 -0.638 0.000 1.119 38 I CA 0.012 60.907 61.300 -0.675 0.000 1.419 38 I CB 1.180 38.477 38.000 -1.172 0.000 1.394 38 I HN 0.862 nan 8.210 nan 0.000 0.562 39 H N 4.350 123.021 119.070 -0.665 0.000 2.393 39 H HA 0.349 4.905 4.556 -0.000 0.000 0.307 39 H C 0.708 175.886 175.328 -0.250 0.000 1.038 39 H CA 0.407 56.332 56.048 -0.204 0.000 1.351 39 H CB 0.886 30.534 29.762 -0.191 0.000 1.464 39 H HN 0.703 nan 8.280 nan 0.000 0.575 40 G N 0.274 108.771 108.800 -0.504 0.000 2.356 40 G HA2 0.317 4.277 3.960 -0.000 0.000 0.294 40 G HA3 0.317 4.277 3.960 -0.000 0.000 0.294 40 G C -2.355 172.166 174.900 -0.631 0.000 1.423 40 G CA -0.692 44.220 45.100 -0.313 0.000 0.806 40 G HN 0.219 nan 8.290 nan 0.000 0.527 41 L N 0.725 121.831 121.223 -0.194 0.000 2.294 41 L HA 0.831 5.171 4.340 -0.000 0.000 0.283 41 L C -1.364 175.690 176.870 0.307 0.000 1.015 41 L CA -1.202 53.570 54.840 -0.114 0.000 0.831 41 L CB 0.529 42.386 42.059 -0.337 0.000 1.217 41 L HN 0.503 nan 8.230 nan 0.000 0.420 42 W N 6.324 127.616 121.300 -0.013 0.000 2.411 42 W HA 0.472 5.131 4.660 -0.000 0.000 0.317 42 W C -2.397 174.063 176.519 -0.099 0.000 1.030 42 W CA -3.301 53.947 57.345 -0.163 0.000 1.239 42 W CB 0.735 29.895 29.460 -0.501 0.000 1.304 42 W HN 0.410 nan 8.180 nan 0.000 0.437 43 P HA 0.032 nan 4.420 nan 0.000 0.268 43 P C -0.109 176.946 177.300 -0.408 0.000 1.205 43 P CA 0.575 63.248 63.100 -0.711 0.000 0.771 43 P CB 0.699 31.644 31.700 -1.258 0.000 0.858 44 N N 1.345 119.681 118.700 -0.606 0.000 2.610 44 N HA 0.375 5.115 4.740 -0.000 0.000 0.264 44 N C -1.376 173.730 175.510 -0.673 0.000 1.348 44 N CA -0.745 51.926 53.050 -0.632 0.000 0.819 44 N CB 1.458 39.280 38.487 -1.108 0.000 1.521 44 N HN 0.272 nan 8.380 nan 0.000 0.497 45 N N -0.203 118.322 118.700 -0.290 0.000 2.404 45 N HA 0.344 5.084 4.740 -0.000 0.000 0.297 45 N C -0.019 175.593 175.510 0.170 0.000 1.163 45 N CA -0.807 52.217 53.050 -0.042 0.000 0.864 45 N CB 0.925 39.421 38.487 0.015 0.000 1.247 45 N HN 0.468 nan 8.380 nan 0.000 0.510 46 N N 0.793 119.610 118.700 0.196 0.000 2.364 46 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 46 N C 0.356 175.905 175.510 0.065 0.000 1.022 46 N CA 1.036 54.166 53.050 0.134 0.000 0.883 46 N CB -0.219 38.233 38.487 -0.059 0.000 0.965 46 N HN 0.651 nan 8.380 nan 0.000 0.438 47 D N -1.403 119.029 120.400 0.053 0.000 2.328 47 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 47 D C 1.244 177.589 176.300 0.074 0.000 1.072 47 D CA 0.441 54.465 54.000 0.041 0.000 0.850 47 D CB -0.168 40.642 40.800 0.016 0.000 0.922 47 D HN 0.205 nan 8.370 nan 0.000 0.516 48 G N 0.159 109.032 108.800 0.121 0.000 2.234 48 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 48 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 48 G C 0.514 175.514 174.900 0.167 0.000 0.997 48 G CA 0.367 45.566 45.100 0.166 0.000 0.623 48 G HN 0.819 nan 8.290 nan 0.000 0.514 49 S N 0.015 115.765 115.700 0.083 0.000 2.634 49 S HA 0.775 5.245 4.470 -0.000 0.000 0.261 49 S C -0.239 174.405 174.600 0.074 0.000 1.271 49 S CA 0.377 58.579 58.200 0.004 0.000 0.985 49 S CB 1.361 64.525 63.200 -0.061 0.000 0.968 49 S HN 1.853 nan 8.310 nan 0.000 0.568 50 Y N -2.553 117.731 120.300 -0.027 0.000 2.519 50 Y HA 0.733 5.283 4.550 -0.000 0.000 0.336 50 Y C -3.193 172.658 175.900 -0.081 0.000 1.089 50 Y CA -2.484 55.577 58.100 -0.066 0.000 1.025 50 Y CB 0.224 38.664 38.460 -0.032 0.000 1.318 50 Y HN 0.599 nan 8.280 nan 0.000 0.452 51 P HA 0.463 nan 4.420 nan 0.000 0.277 51 P C -0.918 176.386 177.300 0.007 0.000 1.240 51 P CA -0.317 62.764 63.100 -0.032 0.000 0.798 51 P CB 1.839 33.505 31.700 -0.057 0.000 0.979 52 S N -0.190 115.460 115.700 -0.084 0.000 2.537 52 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 52 S C -0.665 173.832 174.600 -0.171 0.000 1.142 52 S CA -0.911 57.203 58.200 -0.144 0.000 0.870 52 S CB 0.460 63.608 63.200 -0.086 0.000 1.112 52 S HN 0.433 nan 8.310 nan 0.000 0.466 53 N N -0.055 118.507 118.700 -0.230 0.000 2.688 53 N HA -0.155 4.585 4.740 -0.000 0.000 0.258 53 N C 0.378 175.799 175.510 -0.149 0.000 1.016 53 N CA 0.818 53.754 53.050 -0.189 0.000 0.747 53 N CB -2.038 36.372 38.487 -0.129 0.000 0.895 53 N HN 0.695 nan 8.380 nan 0.000 0.543 54 c N -0.866 117.628 118.600 -0.177 0.000 2.522 54 c HA 0.090 4.660 4.570 -0.000 0.000 0.271 54 c C 0.950 174.983 174.090 -0.095 0.000 1.425 54 c CA 0.002 56.255 56.329 -0.127 0.000 1.751 54 c CB -0.764 41.665 42.510 -0.135 0.000 1.775 54 c HN 0.612 nan 8.230 nan 0.000 0.557 55 D N -0.624 119.712 120.400 -0.106 0.000 2.362 55 D HA 0.060 4.700 4.640 -0.000 0.000 0.232 55 D C 0.812 177.105 176.300 -0.011 0.000 1.329 55 D CA 0.166 54.141 54.000 -0.042 0.000 0.944 55 D CB 0.590 41.381 40.800 -0.015 0.000 1.471 55 D HN 0.196 nan 8.370 nan 0.000 0.533 56 S N 1.973 117.674 115.700 0.000 0.000 2.507 56 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 56 S C 1.032 175.668 174.600 0.060 0.000 0.988 56 S CA 0.377 58.593 58.200 0.026 0.000 0.944 56 S CB -0.030 63.181 63.200 0.018 0.000 0.762 56 S HN 0.362 nan 8.310 nan 0.000 0.526 57 N N 1.380 120.118 118.700 0.063 0.000 2.322 57 N HA 0.110 4.850 4.740 -0.000 0.000 0.194 57 N C -0.074 175.505 175.510 0.114 0.000 1.126 57 N CA 0.243 53.338 53.050 0.075 0.000 0.845 57 N CB 0.591 39.113 38.487 0.058 0.000 0.976 57 N HN 0.385 nan 8.380 nan 0.000 0.475 58 S N 2.297 118.097 115.700 0.166 0.000 2.217 58 S HA 0.269 4.739 4.470 -0.000 0.000 0.168 58 S C -2.645 172.192 174.600 0.395 0.000 1.526 58 S CA -1.415 56.953 58.200 0.281 0.000 1.150 58 S CB 0.353 63.787 63.200 0.390 0.000 1.158 58 S HN 0.004 nan 8.310 nan 0.000 0.473 59 P HA 0.104 nan 4.420 nan 0.000 0.275 59 P C -0.577 176.875 177.300 0.254 0.000 1.228 59 P CA -0.415 62.851 63.100 0.278 0.000 0.786 59 P CB 0.409 32.210 31.700 0.169 0.000 0.927 60 Y N 2.090 122.514 120.300 0.206 0.000 2.610 60 Y HA 0.169 4.718 4.550 -0.000 0.000 0.332 60 Y C -0.106 175.782 175.900 -0.021 0.000 1.201 60 Y CA 0.528 58.651 58.100 0.038 0.000 1.465 60 Y CB 0.179 38.744 38.460 0.176 0.000 1.283 60 Y HN 0.269 nan 8.280 nan 0.000 0.563 61 D N 5.156 125.059 120.400 -0.829 0.000 2.620 61 D HA 0.113 4.752 4.640 -0.000 0.000 0.252 61 D C 0.286 176.032 176.300 -0.924 0.000 1.207 61 D CA -0.456 53.151 54.000 -0.655 0.000 0.884 61 D CB 1.879 42.480 40.800 -0.332 0.000 1.262 61 D HN 0.828 nan 8.370 nan 0.000 0.552 62 Q N 1.953 121.296 119.800 -0.762 0.000 2.297 62 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 62 Q C 1.463 177.271 176.000 -0.320 0.000 0.981 62 Q CA 1.437 56.944 55.803 -0.494 0.000 0.876 62 Q CB 0.166 28.828 28.738 -0.126 0.000 0.921 62 Q HN 0.422 nan 8.270 nan 0.000 0.446 63 S N -0.628 114.914 115.700 -0.263 0.000 2.399 63 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 63 S C 1.640 176.136 174.600 -0.174 0.000 1.022 63 S CA 0.988 59.084 58.200 -0.174 0.000 0.983 63 S CB -0.065 63.053 63.200 -0.137 0.000 0.803 63 S HN 0.442 nan 8.310 nan 0.000 0.480 64 Q N 0.524 120.179 119.800 -0.241 0.000 2.364 64 Q HA 0.017 4.357 4.340 -0.000 0.000 0.207 64 Q C 1.586 177.538 176.000 -0.080 0.000 0.970 64 Q CA 1.100 56.798 55.803 -0.176 0.000 0.888 64 Q CB -0.107 28.481 28.738 -0.250 0.000 0.951 64 Q HN 0.713 nan 8.270 nan 0.000 0.469 65 V N -2.758 117.047 119.914 -0.182 0.000 3.111 65 V HA 0.211 4.331 4.120 -0.000 0.000 0.343 65 V C 1.687 177.690 176.094 -0.152 0.000 1.417 65 V CA 0.506 62.706 62.300 -0.167 0.000 1.142 65 V CB 0.095 31.653 31.823 -0.442 0.000 1.114 65 V HN 0.113 nan 8.190 nan 0.000 0.520 66 S N 1.910 117.550 115.700 -0.100 0.000 2.387 66 S HA -0.308 4.162 4.470 -0.000 0.000 0.230 66 S C 1.559 176.126 174.600 -0.054 0.000 1.035 66 S CA 2.042 60.194 58.200 -0.080 0.000 1.014 66 S CB -0.726 62.437 63.200 -0.062 0.000 0.836 66 S HN 0.861 nan 8.310 nan 0.000 0.466 67 D N 1.080 121.474 120.400 -0.011 0.000 2.349 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 67 D C 1.463 177.751 176.300 -0.021 0.000 1.029 67 D CA 0.273 54.276 54.000 0.006 0.000 0.879 67 D CB -0.222 40.612 40.800 0.057 0.000 0.906 67 D HN 0.524 nan 8.370 nan 0.000 0.528 68 L N -0.428 120.744 121.223 -0.085 0.000 2.731 68 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 68 L C 1.990 178.740 176.870 -0.199 0.000 1.120 68 L CA -0.326 54.424 54.840 -0.149 0.000 0.913 68 L CB 0.194 42.113 42.059 -0.233 0.000 1.213 68 L HN -0.119 nan 8.230 nan 0.000 0.515 69 I N 0.381 120.834 120.570 -0.195 0.000 2.151 69 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 69 I C 2.445 178.492 176.117 -0.116 0.000 1.080 69 I CA 1.759 62.934 61.300 -0.209 0.000 1.339 69 I CB -0.025 37.911 38.000 -0.107 0.000 1.039 69 I HN 0.117 nan 8.210 nan 0.000 0.409 70 S N 0.308 115.975 115.700 -0.055 0.000 2.359 70 S HA -0.196 4.273 4.470 -0.000 0.000 0.224 70 S C 2.059 176.657 174.600 -0.003 0.000 1.035 70 S CA 1.488 59.682 58.200 -0.009 0.000 1.018 70 S CB -0.374 62.825 63.200 -0.002 0.000 0.876 70 S HN 0.467 nan 8.310 nan 0.000 0.448 71 R N 0.506 120.989 120.500 -0.029 0.000 2.096 71 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 71 R C 2.392 178.700 176.300 0.015 0.000 1.127 71 R CA 1.345 57.441 56.100 -0.006 0.000 0.968 71 R CB -0.321 29.963 30.300 -0.025 0.000 0.861 71 R HN 0.405 nan 8.270 nan 0.000 0.440 72 M N 0.223 119.771 119.600 -0.087 0.000 2.132 72 M HA -0.185 4.294 4.480 -0.000 0.000 0.263 72 M C 2.206 178.590 176.300 0.140 0.000 1.065 72 M CA 1.680 56.895 55.300 -0.142 0.000 1.122 72 M CB -0.116 31.983 32.600 -0.835 0.000 1.365 72 M HN 0.140 nan 8.290 nan 0.000 0.411 73 Q N -0.232 119.658 119.800 0.149 0.000 2.124 73 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 73 Q C 2.167 178.308 176.000 0.235 0.000 0.977 73 Q CA 1.059 57.044 55.803 0.304 0.000 0.850 73 Q CB -0.012 28.854 28.738 0.214 0.000 0.901 73 Q HN 0.485 nan 8.270 nan 0.000 0.429 74 Q N -0.091 119.804 119.800 0.158 0.000 2.212 74 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 74 Q C 0.820 176.904 176.000 0.141 0.000 0.950 74 Q CA 1.113 56.991 55.803 0.125 0.000 0.863 74 Q CB 0.166 28.954 28.738 0.082 0.000 0.944 74 Q HN 0.429 nan 8.270 nan 0.000 0.465 75 N N -1.718 117.088 118.700 0.176 0.000 2.227 75 N HA -0.010 4.730 4.740 -0.000 0.000 0.196 75 N C -0.093 175.574 175.510 0.262 0.000 1.142 75 N CA -0.078 53.075 53.050 0.171 0.000 0.887 75 N CB 0.649 39.209 38.487 0.122 0.000 1.022 75 N HN 0.101 nan 8.380 nan 0.000 0.500 76 W N 3.508 124.921 121.300 0.189 0.000 1.380 76 W HA 0.391 5.051 4.660 -0.001 0.000 0.298 76 W C -2.966 173.861 176.519 0.513 0.000 0.837 76 W CA -2.129 55.410 57.345 0.324 0.000 2.343 76 W CB 0.160 29.805 29.460 0.308 0.000 2.070 76 W HN -0.113 nan 8.180 nan 0.000 0.500 77 P HA 0.070 nan 4.420 nan 0.000 0.272 77 P C -0.027 177.471 177.300 0.330 0.000 1.223 77 P CA 0.426 63.752 63.100 0.377 0.000 0.784 77 P CB 1.749 33.556 31.700 0.179 0.000 0.923 78 T N 1.564 116.188 114.554 0.117 0.000 2.829 78 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 78 T C 0.715 175.305 174.700 -0.182 0.000 0.990 78 T CA -0.621 61.388 62.100 -0.152 0.000 1.028 78 T CB -0.182 68.547 68.868 -0.231 0.000 0.951 78 T HN 0.253 nan 8.240 nan 0.000 0.460 79 L N 3.410 124.429 121.223 -0.340 0.000 2.959 79 L HA 0.462 4.801 4.340 -0.000 0.000 0.259 79 L C 1.187 178.063 176.870 0.011 0.000 1.185 79 L CA -0.549 54.213 54.840 -0.129 0.000 0.998 79 L CB -0.049 41.904 42.059 -0.177 0.000 1.337 79 L HN 0.670 nan 8.230 nan 0.000 0.555 80 A N -0.349 122.401 122.820 -0.116 0.000 2.287 80 A HA 0.461 4.781 4.320 -0.000 0.000 0.273 80 A C -0.196 177.372 177.584 -0.026 0.000 1.091 80 A CA -0.214 51.809 52.037 -0.025 0.000 0.817 80 A CB 0.454 19.380 19.000 -0.122 0.000 1.069 80 A HN 0.275 nan 8.150 nan 0.000 0.492 81 c N 1.948 120.536 118.600 -0.019 0.000 2.391 81 c HA 0.708 5.277 4.570 -0.000 0.000 0.339 81 c C -1.381 172.687 174.090 -0.036 0.000 1.205 81 c CA -0.643 55.667 56.329 -0.032 0.000 1.937 81 c CB 0.559 43.048 42.510 -0.035 0.000 2.341 81 c HN 0.880 nan 8.230 nan 0.000 0.516 82 P HA 0.184 nan 4.420 nan 0.000 0.276 82 P C -0.366 176.913 177.300 -0.034 0.000 1.261 82 P CA -0.050 63.030 63.100 -0.034 0.000 0.800 82 P CB 0.489 32.172 31.700 -0.028 0.000 1.066 83 S N -0.568 115.115 115.700 -0.027 0.000 2.784 83 S HA 0.285 4.755 4.470 -0.000 0.000 0.322 83 S C 0.510 175.094 174.600 -0.027 0.000 1.234 83 S CA 0.382 58.572 58.200 -0.016 0.000 1.064 83 S CB -1.039 62.161 63.200 0.000 0.000 0.787 83 S HN 0.735 nan 8.310 nan 0.000 0.506 84 G N 2.484 111.257 108.800 -0.045 0.000 2.685 84 G HA2 0.490 4.449 3.960 -0.000 0.000 0.298 84 G HA3 0.490 4.449 3.960 -0.000 0.000 0.298 84 G C 0.878 175.726 174.900 -0.086 0.000 1.277 84 G CA -0.039 45.018 45.100 -0.072 0.000 0.986 84 G HN 0.753 nan 8.290 nan 0.000 0.487 85 T N -3.614 110.874 114.554 -0.110 0.000 3.043 85 T HA 0.334 4.684 4.350 -0.000 0.000 0.263 85 T C 1.769 176.288 174.700 -0.302 0.000 1.094 85 T CA 1.361 63.397 62.100 -0.108 0.000 1.127 85 T CB 0.099 68.938 68.868 -0.048 0.000 0.905 85 T HN 2.145 nan 8.240 nan 0.000 0.490 86 G N 0.149 108.637 108.800 -0.519 0.000 2.316 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.203 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.203 86 G C 1.278 175.286 174.900 -1.488 0.000 0.999 86 G CA 0.456 44.849 45.100 -1.178 0.000 0.649 86 G HN 0.468 nan 8.290 nan 0.000 0.489 87 S N 0.955 116.211 115.700 -0.740 0.000 2.387 87 S HA 0.010 4.479 4.470 -0.000 0.000 0.230 87 S C 2.722 177.172 174.600 -0.250 0.000 1.035 87 S CA 2.285 60.329 58.200 -0.260 0.000 1.014 87 S CB -0.387 62.844 63.200 0.052 0.000 0.836 87 S HN 1.464 nan 8.310 nan 0.000 0.466 88 A N 0.741 123.450 122.820 -0.186 0.000 1.969 88 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 88 A C 1.872 179.471 177.584 0.024 0.000 1.169 88 A CA 1.152 53.155 52.037 -0.057 0.000 0.635 88 A CB -0.649 18.328 19.000 -0.038 0.000 0.810 88 A HN 0.484 nan 8.150 nan 0.000 0.445 89 F N -0.312 119.462 119.950 -0.294 0.000 2.128 89 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 89 F C 1.968 177.758 175.800 -0.016 0.000 1.100 89 F CA 0.577 58.485 58.000 -0.154 0.000 1.260 89 F CB -0.656 38.173 39.000 -0.285 0.000 1.009 89 F HN 0.410 nan 8.300 nan 0.000 0.476 90 W N -0.004 121.141 121.300 -0.259 0.000 2.363 90 W HA -0.097 4.563 4.660 0.000 0.000 0.296 90 W C 2.906 179.182 176.519 -0.405 0.000 1.212 90 W CA 1.233 58.266 57.345 -0.521 0.000 1.260 90 W CB -1.906 27.058 29.460 -0.827 0.000 1.131 90 W HN 0.131 nan 8.180 nan 0.000 0.530 91 S N -0.518 114.950 115.700 -0.386 0.000 2.368 91 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 91 S C 1.846 176.560 174.600 0.189 0.000 1.030 91 S CA 1.989 60.092 58.200 -0.162 0.000 0.999 91 S CB -0.523 62.670 63.200 -0.011 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 H N 1.126 120.273 119.070 0.128 0.000 2.353 92 H HA 0.024 4.580 4.556 -0.000 0.000 0.300 92 H C 2.121 177.572 175.328 0.204 0.000 1.090 92 H CA 2.140 58.294 56.048 0.176 0.000 1.327 92 H CB -0.249 29.657 29.762 0.240 0.000 1.383 92 H HN 0.318 nan 8.280 nan 0.000 0.508 93 E N 0.037 120.354 120.200 0.196 0.000 2.110 93 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 93 E C 2.210 178.892 176.600 0.137 0.000 0.988 93 E CA 0.895 57.449 56.400 0.256 0.000 0.804 93 E CB -0.667 29.337 29.700 0.506 0.000 0.745 93 E HN 0.695 nan 8.360 nan 0.000 0.458 94 W N 1.952 123.271 121.300 0.031 0.000 2.378 94 W HA -0.148 4.512 4.660 -0.000 0.000 0.313 94 W C 1.594 178.049 176.519 -0.107 0.000 1.197 94 W CA 1.295 58.586 57.345 -0.090 0.000 1.304 94 W CB -0.027 29.562 29.460 0.214 0.000 1.148 94 W HN 0.073 nan 8.180 nan 0.000 0.494 95 E N 0.379 120.495 120.200 -0.141 0.000 2.058 95 E HA -0.289 4.060 4.350 -0.000 0.000 0.194 95 E C 2.174 178.543 176.600 -0.385 0.000 0.997 95 E CA 1.728 57.985 56.400 -0.238 0.000 0.801 95 E CB -0.355 29.342 29.700 -0.005 0.000 0.746 95 E HN 0.235 nan 8.360 nan 0.000 0.450 96 K N -0.327 119.802 120.400 -0.452 0.000 2.076 96 K HA -0.105 4.214 4.320 -0.000 0.000 0.204 96 K C 1.915 178.106 176.600 -0.682 0.000 1.051 96 K CA 1.101 57.032 56.287 -0.593 0.000 0.949 96 K CB 0.212 32.211 32.500 -0.835 0.000 0.726 96 K HN 0.180 nan 8.250 nan 0.000 0.443 97 H N -1.736 117.101 119.070 -0.389 0.000 2.430 97 H HA 0.145 4.701 4.556 -0.000 0.000 0.297 97 H C 2.040 177.075 175.328 -0.488 0.000 1.016 97 H CA 0.891 56.745 56.048 -0.324 0.000 1.294 97 H CB -0.223 29.485 29.762 -0.089 0.000 1.465 97 H HN 0.340 nan 8.280 nan 0.000 0.547 98 G N 1.342 109.705 108.800 -0.729 0.000 2.476 98 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 98 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 98 G C 1.892 175.960 174.900 -1.385 0.000 1.164 98 G CA 2.332 46.585 45.100 -1.412 0.000 0.768 98 G HN 0.524 nan 8.290 nan 0.000 0.560 99 T N -1.465 112.186 114.554 -1.506 0.000 2.849 99 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 99 T C 2.145 176.581 174.700 -0.440 0.000 1.066 99 T CA 1.489 63.025 62.100 -0.940 0.000 1.130 99 T CB -0.893 67.590 68.868 -0.642 0.000 0.864 99 T HN 0.244 nan 8.240 nan 0.000 0.481 100 c N 1.408 119.770 118.600 -0.397 0.000 2.491 100 c HA 0.610 5.180 4.570 -0.000 0.000 0.277 100 c C 2.558 176.529 174.090 -0.197 0.000 1.455 100 c CA -0.038 56.139 56.329 -0.253 0.000 1.758 100 c CB -1.617 40.727 42.510 -0.277 0.000 1.745 100 c HN 0.766 nan 8.230 nan 0.000 0.558 101 A N 0.526 123.264 122.820 -0.136 0.000 2.589 101 A HA 0.182 4.502 4.320 -0.000 0.000 0.283 101 A C 1.701 179.435 177.584 0.250 0.000 1.187 101 A CA 0.032 52.156 52.037 0.144 0.000 0.957 101 A CB -0.319 18.892 19.000 0.351 0.000 1.175 101 A HN 0.681 nan 8.150 nan 0.000 0.532 102 E N 0.274 120.550 120.200 0.126 0.000 2.331 102 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 102 E C 0.388 177.124 176.600 0.226 0.000 1.008 102 E CA 1.181 57.726 56.400 0.242 0.000 0.843 102 E CB -0.284 29.529 29.700 0.188 0.000 0.761 102 E HN 0.421 nan 8.360 nan 0.000 0.507 103 N N 0.383 119.187 118.700 0.174 0.000 2.322 103 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 103 N C 0.876 176.442 175.510 0.093 0.000 1.126 103 N CA 0.269 53.394 53.050 0.125 0.000 0.845 103 N CB 1.349 39.893 38.487 0.095 0.000 0.976 103 N HN 0.139 nan 8.380 nan 0.000 0.475 104 V N -1.091 118.888 119.914 0.109 0.000 2.996 104 V HA 0.330 4.449 4.120 -0.000 0.000 0.235 104 V C -0.155 175.772 176.094 -0.279 0.000 1.205 104 V CA 0.619 62.853 62.300 -0.110 0.000 1.225 104 V CB 0.417 32.213 31.823 -0.045 0.000 0.995 104 V HN -0.074 nan 8.190 nan 0.000 0.484 105 F N 1.217 121.353 119.950 0.310 0.000 2.569 105 F HA 0.543 5.070 4.527 -0.001 0.000 0.312 105 F C -0.289 175.727 175.800 0.360 0.000 1.109 105 F CA -1.254 56.927 58.000 0.302 0.000 0.919 105 F CB 1.628 40.829 39.000 0.335 0.000 1.211 105 F HN 0.139 nan 8.300 nan 0.000 0.446 106 D N 0.868 121.556 120.400 0.480 0.000 2.478 106 D HA 0.126 4.766 4.640 -0.000 0.000 0.269 106 D C 0.786 177.236 176.300 0.251 0.000 1.232 106 D CA -0.317 53.896 54.000 0.354 0.000 1.059 106 D CB 0.448 41.369 40.800 0.201 0.000 1.104 106 D HN 0.647 nan 8.370 nan 0.000 0.566 107 Q N -1.285 118.398 119.800 -0.195 0.000 2.045 107 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 107 Q C 1.981 178.072 176.000 0.151 0.000 0.991 107 Q CA 2.060 57.614 55.803 -0.416 0.000 0.851 107 Q CB -0.493 27.818 28.738 -0.712 0.000 0.911 107 Q HN 0.658 nan 8.270 nan 0.000 0.418 108 H N -0.495 118.594 119.070 0.032 0.000 2.321 108 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 108 H C 1.990 177.388 175.328 0.116 0.000 1.087 108 H CA 1.903 57.991 56.048 0.066 0.000 1.319 108 H CB -0.394 29.369 29.762 0.003 0.000 1.379 108 H HN 0.302 nan 8.280 nan 0.000 0.501 109 G N -1.001 107.948 108.800 0.249 0.000 2.422 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 109 G C 1.611 176.434 174.900 -0.129 0.000 1.146 109 G CA 0.862 46.056 45.100 0.157 0.000 0.769 109 G HN 0.551 nan 8.290 nan 0.000 0.547 110 Y N 0.749 121.013 120.300 -0.060 0.000 2.114 110 Y HA -0.051 4.499 4.550 -0.000 0.000 0.284 110 Y C 2.410 178.151 175.900 -0.265 0.000 1.143 110 Y CA 1.595 59.583 58.100 -0.187 0.000 1.135 110 Y CB -0.401 38.162 38.460 0.172 0.000 0.980 110 Y HN 0.166 nan 8.280 nan 0.000 0.499 111 F N 0.675 120.607 119.950 -0.031 0.000 2.186 111 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 111 F C 2.577 178.241 175.800 -0.228 0.000 1.090 111 F CA 1.923 59.855 58.000 -0.112 0.000 1.307 111 F CB -0.490 38.411 39.000 -0.165 0.000 1.019 111 F HN -0.020 nan 8.300 nan 0.000 0.489 112 K N 0.665 120.961 120.400 -0.174 0.000 2.057 112 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 112 K C 2.233 178.652 176.600 -0.302 0.000 1.049 112 K CA 1.448 57.587 56.287 -0.246 0.000 0.931 112 K CB -0.070 32.260 32.500 -0.284 0.000 0.714 112 K HN -0.054 nan 8.250 nan 0.000 0.440 113 K N 0.919 121.040 120.400 -0.464 0.000 2.026 113 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 113 K C 1.751 177.993 176.600 -0.597 0.000 1.048 113 K CA 1.702 57.630 56.287 -0.599 0.000 0.929 113 K CB -0.576 31.322 32.500 -1.004 0.000 0.713 113 K HN 0.238 nan 8.250 nan 0.000 0.439 114 A N 0.440 122.911 122.820 -0.582 0.000 1.877 114 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 114 A C 2.030 179.379 177.584 -0.393 0.000 1.186 114 A CA 1.507 53.221 52.037 -0.539 0.000 0.620 114 A CB -0.668 18.080 19.000 -0.421 0.000 0.822 114 A HN 0.290 nan 8.150 nan 0.000 0.443 115 L N 0.259 121.359 121.223 -0.204 0.000 2.046 115 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 115 L C 1.874 178.631 176.870 -0.189 0.000 1.077 115 L CA 2.013 56.783 54.840 -0.117 0.000 0.747 115 L CB -1.134 40.891 42.059 -0.055 0.000 0.896 115 L HN 0.351 nan 8.230 nan 0.000 0.432 116 D N -0.864 119.383 120.400 -0.254 0.000 2.117 116 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 116 D C 2.441 178.551 176.300 -0.316 0.000 0.987 116 D CA 0.928 54.783 54.000 -0.241 0.000 0.829 116 D CB -0.074 40.587 40.800 -0.232 0.000 0.961 116 D HN 0.242 nan 8.370 nan 0.000 0.460 117 L N 0.514 121.413 121.223 -0.541 0.000 2.083 117 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 117 L C 2.428 178.997 176.870 -0.501 0.000 1.083 117 L CA 1.070 55.469 54.840 -0.736 0.000 0.752 117 L CB -0.240 40.903 42.059 -1.526 0.000 0.899 117 L HN -0.014 nan 8.230 nan 0.000 0.433 118 K N -0.004 120.198 120.400 -0.331 0.000 2.148 118 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 118 K C 1.884 178.468 176.600 -0.025 0.000 1.050 118 K CA 1.210 57.515 56.287 0.030 0.000 0.942 118 K CB 0.071 32.641 32.500 0.117 0.000 0.724 118 K HN 0.284 nan 8.250 nan 0.000 0.446 119 N N 1.027 119.680 118.700 -0.078 0.000 2.166 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 119 N C 1.717 177.194 175.510 -0.055 0.000 1.019 119 N CA 1.149 54.167 53.050 -0.053 0.000 0.856 119 N CB -0.120 38.328 38.487 -0.064 0.000 0.993 119 N HN 0.438 nan 8.380 nan 0.000 0.426 120 Q N 0.240 119.985 119.800 -0.091 0.000 2.172 120 Q HA 0.043 4.382 4.340 -0.000 0.000 0.200 120 Q C -0.072 175.898 176.000 -0.051 0.000 0.964 120 Q CA 0.716 56.473 55.803 -0.078 0.000 0.855 120 Q CB 0.294 28.964 28.738 -0.113 0.000 0.918 120 Q HN 0.278 nan 8.270 nan 0.000 0.444 121 I N 2.359 122.905 120.570 -0.040 0.000 2.428 121 I HA 0.194 4.363 4.170 -0.000 0.000 0.279 121 I C -0.714 175.394 176.117 -0.016 0.000 1.040 121 I CA -0.641 60.648 61.300 -0.018 0.000 1.171 121 I CB 1.106 39.112 38.000 0.010 0.000 1.312 121 I HN 0.012 nan 8.210 nan 0.000 0.470 122 N N 6.943 125.632 118.700 -0.019 0.000 2.719 122 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 122 N C 0.905 176.393 175.510 -0.038 0.000 1.104 122 N CA -0.023 53.026 53.050 -0.002 0.000 0.981 122 N CB 0.841 39.340 38.487 0.020 0.000 1.290 122 N HN 0.621 nan 8.380 nan 0.000 0.513 123 L N 2.037 123.185 121.223 -0.124 0.000 2.042 123 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 123 L C 2.078 178.898 176.870 -0.084 0.000 1.076 123 L CA 0.894 55.566 54.840 -0.280 0.000 0.749 123 L CB -0.294 41.259 42.059 -0.843 0.000 0.893 123 L HN 0.423 nan 8.230 nan 0.000 0.432 124 L N -0.046 121.283 121.223 0.177 0.000 2.046 124 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 124 L C 2.430 179.374 176.870 0.124 0.000 1.077 124 L CA 1.794 56.812 54.840 0.298 0.000 0.747 124 L CB -0.496 41.798 42.059 0.390 0.000 0.896 124 L HN 0.209 nan 8.230 nan 0.000 0.432 125 E N -0.488 119.762 120.200 0.083 0.000 2.077 125 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 125 E C 2.272 178.873 176.600 0.002 0.000 0.989 125 E CA 1.604 58.031 56.400 0.044 0.000 0.800 125 E CB -0.198 29.525 29.700 0.038 0.000 0.746 125 E HN 0.571 nan 8.360 nan 0.000 0.452 126 I N 0.976 121.533 120.570 -0.022 0.000 2.179 126 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 126 I C 2.356 178.427 176.117 -0.076 0.000 1.088 126 I CA 1.050 62.318 61.300 -0.052 0.000 1.357 126 I CB -0.195 37.760 38.000 -0.076 0.000 1.051 126 I HN 0.110 nan 8.210 nan 0.000 0.409 127 L N -0.128 121.043 121.223 -0.087 0.000 2.027 127 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 127 L C 2.626 179.383 176.870 -0.189 0.000 1.074 127 L CA 1.429 56.188 54.840 -0.135 0.000 0.745 127 L CB -0.613 41.375 42.059 -0.119 0.000 0.898 127 L HN 0.295 nan 8.230 nan 0.000 0.433 128 Q N -0.315 119.395 119.800 -0.150 0.000 2.224 128 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 128 Q C 2.238 178.156 176.000 -0.137 0.000 0.970 128 Q CA 1.189 56.839 55.803 -0.256 0.000 0.865 128 Q CB -0.277 28.447 28.738 -0.024 0.000 0.922 128 Q HN 0.620 nan 8.270 nan 0.000 0.445 129 G N 0.685 109.447 108.800 -0.065 0.000 2.443 129 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.219 129 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.219 129 G C 1.156 176.033 174.900 -0.038 0.000 1.131 129 G CA 0.698 45.783 45.100 -0.025 0.000 0.775 129 G HN 0.372 nan 8.290 nan 0.000 0.547 130 A N -0.249 122.521 122.820 -0.082 0.000 2.415 130 A HA 0.522 4.842 4.320 -0.000 0.000 0.248 130 A C 1.759 179.296 177.584 -0.078 0.000 1.299 130 A CA 0.958 52.955 52.037 -0.068 0.000 0.899 130 A CB -0.513 18.441 19.000 -0.076 0.000 0.997 130 A HN 1.483 nan 8.150 nan 0.000 0.506 131 G N -0.404 108.320 108.800 -0.126 0.000 2.160 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 131 G C -0.025 174.721 174.900 -0.257 0.000 1.008 131 G CA 0.467 45.521 45.100 -0.078 0.000 0.724 131 G HN 0.548 nan 8.290 nan 0.000 0.514 132 I N 1.312 121.542 120.570 -0.566 0.000 2.359 132 I HA 0.448 4.618 4.170 -0.000 0.000 0.284 132 I C 0.121 175.812 176.117 -0.709 0.000 1.018 132 I CA -0.917 59.966 61.300 -0.694 0.000 1.173 132 I CB 0.917 38.598 38.000 -0.532 0.000 1.326 132 I HN 0.144 nan 8.210 nan 0.000 0.462 133 H N 6.119 125.012 119.070 -0.294 0.000 2.621 133 H HA 0.391 4.946 4.556 -0.000 0.000 0.360 133 H C -2.331 172.687 175.328 -0.516 0.000 1.163 133 H CA -2.382 53.526 56.048 -0.232 0.000 1.194 133 H CB 1.203 30.913 29.762 -0.087 0.000 1.649 133 H HN 0.314 nan 8.280 nan 0.000 0.532 134 P HA 0.037 nan 4.420 nan 0.000 0.225 134 P C -0.587 176.524 177.300 -0.314 0.000 1.813 134 P CA -0.139 62.221 63.100 -1.233 0.000 1.013 134 P CB -0.149 30.701 31.700 -1.417 0.000 1.961 135 D N -0.330 120.023 120.400 -0.077 0.000 2.440 135 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 135 D C 1.406 177.752 176.300 0.075 0.000 1.150 135 D CA -0.344 53.678 54.000 0.036 0.000 0.832 135 D CB -0.344 40.506 40.800 0.082 0.000 0.992 135 D HN 0.308 nan 8.370 nan 0.000 0.502 136 G N -0.623 108.226 108.800 0.082 0.000 2.176 136 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.253 136 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.253 136 G C 0.684 175.629 174.900 0.075 0.000 0.979 136 G CA 0.001 45.148 45.100 0.077 0.000 0.641 136 G HN 0.793 nan 8.290 nan 0.000 0.530 137 G N -0.757 108.122 108.800 0.131 0.000 2.580 137 G HA2 0.587 4.547 3.960 -0.000 0.000 0.278 137 G HA3 0.587 4.547 3.960 -0.000 0.000 0.278 137 G C -0.417 174.435 174.900 -0.081 0.000 1.212 137 G CA -0.721 44.413 45.100 0.056 0.000 0.939 137 G HN 0.226 nan 8.290 nan 0.000 0.513 138 F N -0.824 118.969 119.950 -0.263 0.000 2.425 138 F HA 0.610 5.136 4.527 -0.000 0.000 0.331 138 F C -0.349 175.146 175.800 -0.509 0.000 1.085 138 F CA -0.168 57.722 58.000 -0.184 0.000 1.028 138 F CB 1.836 40.783 39.000 -0.087 0.000 1.177 138 F HN 0.254 nan 8.300 nan 0.000 0.487 139 Y N -0.733 119.668 120.300 0.169 0.000 2.553 139 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 139 Y C -0.187 175.755 175.900 0.071 0.000 1.019 139 Y CA -1.547 56.611 58.100 0.097 0.000 1.032 139 Y CB 1.776 40.261 38.460 0.041 0.000 1.284 139 Y HN 0.507 nan 8.280 nan 0.000 0.466 140 S N 1.668 117.480 115.700 0.187 0.000 2.549 140 S HA 0.120 4.589 4.470 -0.000 0.000 0.279 140 S C 0.839 175.480 174.600 0.069 0.000 1.321 140 S CA -0.656 57.607 58.200 0.105 0.000 1.054 140 S CB 0.934 64.175 63.200 0.068 0.000 0.899 140 S HN 0.773 nan 8.310 nan 0.000 0.497 141 L N 3.134 124.381 121.223 0.041 0.000 2.042 141 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 141 L C 2.288 179.142 176.870 -0.028 0.000 1.076 141 L CA 2.005 56.844 54.840 -0.002 0.000 0.749 141 L CB -1.069 40.986 42.059 -0.008 0.000 0.893 141 L HN 0.967 nan 8.230 nan 0.000 0.432 142 N N -0.834 117.855 118.700 -0.018 0.000 2.120 142 N HA -0.210 4.529 4.740 -0.000 0.000 0.188 142 N C 1.921 177.414 175.510 -0.029 0.000 1.024 142 N CA 1.654 54.686 53.050 -0.030 0.000 0.852 142 N CB 0.008 38.483 38.487 -0.020 0.000 1.003 142 N HN 0.659 nan 8.380 nan 0.000 0.424 143 S N 0.437 116.132 115.700 -0.008 0.000 2.402 143 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 143 S C 2.180 176.752 174.600 -0.046 0.000 1.021 143 S CA 0.508 58.703 58.200 -0.009 0.000 0.974 143 S CB -0.526 62.693 63.200 0.032 0.000 0.800 143 S HN 0.320 nan 8.310 nan 0.000 0.484 144 I N 1.591 122.122 120.570 -0.065 0.000 2.252 144 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 144 I C 2.715 178.764 176.117 -0.113 0.000 1.102 144 I CA 1.272 62.498 61.300 -0.123 0.000 1.385 144 I CB -0.246 37.659 38.000 -0.158 0.000 1.064 144 I HN 0.273 nan 8.210 nan 0.000 0.414 145 K N 0.579 120.924 120.400 -0.092 0.000 2.057 145 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 145 K C 1.908 178.467 176.600 -0.067 0.000 1.050 145 K CA 1.270 57.505 56.287 -0.086 0.000 0.935 145 K CB -0.232 32.210 32.500 -0.097 0.000 0.715 145 K HN 0.265 nan 8.250 nan 0.000 0.439 146 N N 1.116 119.780 118.700 -0.059 0.000 2.166 146 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 146 N C 1.737 177.217 175.510 -0.051 0.000 1.019 146 N CA 1.338 54.359 53.050 -0.047 0.000 0.856 146 N CB -0.338 38.127 38.487 -0.037 0.000 0.993 146 N HN 0.183 nan 8.380 nan 0.000 0.426 147 A N 1.253 124.035 122.820 -0.063 0.000 1.877 147 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 147 A C 2.330 179.872 177.584 -0.070 0.000 1.186 147 A CA 1.024 53.020 52.037 -0.069 0.000 0.620 147 A CB -0.677 18.268 19.000 -0.091 0.000 0.822 147 A HN 0.219 nan 8.150 nan 0.000 0.443 148 I N -1.237 119.285 120.570 -0.080 0.000 2.252 148 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 148 I C 2.697 178.791 176.117 -0.037 0.000 1.102 148 I CA 1.505 62.762 61.300 -0.071 0.000 1.385 148 I CB -0.308 37.640 38.000 -0.088 0.000 1.064 148 I HN 0.361 nan 8.210 nan 0.000 0.414 149 R N 0.775 121.257 120.500 -0.030 0.000 2.081 149 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 149 R C 2.367 178.637 176.300 -0.049 0.000 1.131 149 R CA 1.779 57.866 56.100 -0.021 0.000 0.960 149 R CB -0.079 30.209 30.300 -0.019 0.000 0.856 149 R HN 0.192 nan 8.270 nan 0.000 0.436 150 S N 0.109 115.779 115.700 -0.049 0.000 2.399 150 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 150 S C 1.800 176.369 174.600 -0.052 0.000 1.022 150 S CA 1.115 59.283 58.200 -0.053 0.000 0.983 150 S CB 0.011 63.184 63.200 -0.044 0.000 0.803 150 S HN 0.564 nan 8.310 nan 0.000 0.480 151 A N 1.554 124.347 122.820 -0.045 0.000 1.903 151 A HA 0.154 4.473 4.320 -0.000 0.000 0.213 151 A C 2.040 179.605 177.584 -0.030 0.000 1.185 151 A CA 1.053 53.067 52.037 -0.038 0.000 0.628 151 A CB -0.452 18.524 19.000 -0.040 0.000 0.830 151 A HN 0.629 nan 8.150 nan 0.000 0.446 152 I N -5.444 115.116 120.570 -0.018 0.000 3.941 152 I HA 0.484 4.654 4.170 -0.000 0.000 0.321 152 I C 1.273 177.387 176.117 -0.005 0.000 1.284 152 I CA 0.880 62.192 61.300 0.020 0.000 1.226 152 I CB 0.505 38.547 38.000 0.069 0.000 1.045 152 I HN 0.406 nan 8.210 nan 0.000 0.420 153 G N 0.789 109.518 108.800 -0.118 0.000 2.194 153 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 153 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 153 G C -0.213 174.288 174.900 -0.666 0.000 0.987 153 G CA 0.193 45.059 45.100 -0.391 0.000 0.635 153 G HN 0.504 nan 8.290 nan 0.000 0.520 154 Y N 0.047 120.354 120.300 0.012 0.000 2.562 154 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 154 Y C 0.424 176.358 175.900 0.057 0.000 1.045 154 Y CA -0.705 57.417 58.100 0.036 0.000 1.028 154 Y CB 1.616 40.098 38.460 0.035 0.000 1.297 154 Y HN 0.502 nan 8.280 nan 0.000 0.463 155 A N 3.941 126.915 122.820 0.257 0.000 2.440 155 A HA 0.547 4.866 4.320 -0.000 0.000 0.251 155 A C -2.455 175.303 177.584 0.290 0.000 1.089 155 A CA -1.216 50.934 52.037 0.189 0.000 0.779 155 A CB -0.304 18.774 19.000 0.130 0.000 1.022 155 A HN 0.430 nan 8.150 nan 0.000 0.492 156 P HA 0.430 nan 4.420 nan 0.000 0.283 156 P C 0.006 177.433 177.300 0.212 0.000 1.278 156 P CA -0.219 62.997 63.100 0.195 0.000 0.834 156 P CB 1.407 33.137 31.700 0.051 0.000 1.150 157 G N 0.896 109.850 108.800 0.258 0.000 2.377 157 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 157 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 157 G C -0.657 174.235 174.900 -0.012 0.000 1.150 157 G CA -0.448 44.736 45.100 0.140 0.000 0.847 157 G HN 0.350 nan 8.290 nan 0.000 0.501 158 I N 1.274 121.788 120.570 -0.093 0.000 2.447 158 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 158 I C -0.315 175.778 176.117 -0.040 0.000 1.023 158 I CA -0.675 60.598 61.300 -0.045 0.000 1.083 158 I CB 1.802 39.764 38.000 -0.065 0.000 1.245 158 I HN 0.571 nan 8.210 nan 0.000 0.434 159 E N 5.092 125.326 120.200 0.057 0.000 2.199 159 E HA 0.535 4.885 4.350 -0.000 0.000 0.269 159 E C -1.553 175.176 176.600 0.214 0.000 0.899 159 E CA -0.362 56.110 56.400 0.120 0.000 0.772 159 E CB 2.097 31.930 29.700 0.221 0.000 1.155 159 E HN 0.633 nan 8.360 nan 0.000 0.408 160 c N 3.590 122.311 118.600 0.202 0.000 2.493 160 c HA 0.517 5.087 4.570 -0.000 0.000 0.326 160 c C 0.102 174.318 174.090 0.210 0.000 1.200 160 c CA -0.665 55.792 56.329 0.214 0.000 1.739 160 c CB 0.314 42.897 42.510 0.121 0.000 2.300 160 c HN 0.930 nan 8.230 nan 0.000 0.500 161 N N -0.097 118.686 118.700 0.138 0.000 2.906 161 N HA 0.795 5.535 4.740 -0.000 0.000 0.327 161 N C -1.713 173.788 175.510 -0.014 0.000 1.344 161 N CA -0.671 52.370 53.050 -0.016 0.000 0.823 161 N CB 1.146 39.432 38.487 -0.335 0.000 1.351 161 N HN 0.331 nan 8.380 nan 0.000 0.604 162 V N 0.977 120.862 119.914 -0.048 0.000 2.555 162 V HA 0.214 4.334 4.120 -0.000 0.000 0.302 162 V C -0.597 175.479 176.094 -0.030 0.000 1.038 162 V CA -0.651 61.641 62.300 -0.013 0.000 0.887 162 V CB 1.186 33.010 31.823 0.002 0.000 0.991 162 V HN 0.919 nan 8.190 nan 0.000 0.434 163 D N 2.541 122.944 120.400 0.005 0.000 2.478 163 D HA 0.146 4.786 4.640 -0.000 0.000 0.269 163 D C 0.904 177.208 176.300 0.008 0.000 1.232 163 D CA -0.473 53.531 54.000 0.006 0.000 1.059 163 D CB 0.660 41.482 40.800 0.036 0.000 1.104 163 D HN 0.528 nan 8.370 nan 0.000 0.566 164 E N -0.751 119.455 120.200 0.009 0.000 2.160 164 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 164 E C 1.629 178.242 176.600 0.021 0.000 0.991 164 E CA 1.250 57.654 56.400 0.007 0.000 0.810 164 E CB -0.102 29.602 29.700 0.007 0.000 0.742 164 E HN 0.328 nan 8.360 nan 0.000 0.466 165 S N -1.143 114.582 115.700 0.042 0.000 2.562 165 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 165 S C 1.339 175.970 174.600 0.051 0.000 0.975 165 S CA 0.556 58.786 58.200 0.050 0.000 0.918 165 S CB 0.783 64.028 63.200 0.075 0.000 0.772 165 S HN 0.533 nan 8.310 nan 0.000 0.531 166 G N 1.647 110.477 108.800 0.049 0.000 2.179 166 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 166 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 166 G C -0.185 174.758 174.900 0.072 0.000 0.990 166 G CA -0.461 44.667 45.100 0.047 0.000 0.646 166 G HN 0.513 nan 8.290 nan 0.000 0.517 167 N N 0.920 119.686 118.700 0.109 0.000 2.530 167 N HA 0.482 5.222 4.740 -0.000 0.000 0.273 167 N C 0.301 175.887 175.510 0.126 0.000 1.173 167 N CA 0.185 53.337 53.050 0.170 0.000 0.967 167 N CB 0.686 39.361 38.487 0.312 0.000 1.109 167 N HN 0.173 nan 8.380 nan 0.000 0.453 168 S N 1.319 117.104 115.700 0.143 0.000 2.549 168 S HA 0.096 4.566 4.470 -0.000 0.000 0.279 168 S C -0.223 174.422 174.600 0.075 0.000 1.321 168 S CA -0.453 57.808 58.200 0.103 0.000 1.054 168 S CB 0.437 63.701 63.200 0.108 0.000 0.899 168 S HN 0.484 nan 8.310 nan 0.000 0.497 169 Q N 1.299 121.137 119.800 0.064 0.000 2.421 169 Q HA 0.585 4.925 4.340 -0.000 0.000 0.280 169 Q C -1.255 174.806 176.000 0.102 0.000 1.085 169 Q CA -1.184 54.648 55.803 0.048 0.000 0.807 169 Q CB 1.000 29.776 28.738 0.064 0.000 1.405 169 Q HN 0.420 nan 8.270 nan 0.000 0.419 170 L N 2.810 124.065 121.223 0.053 0.000 2.565 170 L HA 0.037 4.376 4.340 -0.000 0.000 0.275 170 L C -0.541 176.464 176.870 0.226 0.000 1.137 170 L CA 0.608 55.463 54.840 0.025 0.000 0.915 170 L CB -0.317 41.574 42.059 -0.280 0.000 1.232 170 L HN 0.791 nan 8.230 nan 0.000 0.473 171 Y N 4.238 124.617 120.300 0.132 0.000 2.447 171 Y HA 0.359 4.908 4.550 -0.000 0.000 0.286 171 Y C 0.264 176.308 175.900 0.240 0.000 1.153 171 Y CA 0.336 58.560 58.100 0.207 0.000 1.241 171 Y CB 0.368 38.937 38.460 0.181 0.000 1.284 171 Y HN 0.627 nan 8.280 nan 0.000 0.520 172 Q N 0.840 120.619 119.800 -0.036 0.000 2.397 172 Q HA 0.549 4.889 4.340 -0.000 0.000 0.275 172 Q C -1.555 174.454 176.000 0.015 0.000 1.090 172 Q CA -0.765 54.946 55.803 -0.152 0.000 0.809 172 Q CB 3.218 31.740 28.738 -0.360 0.000 1.362 172 Q HN 0.194 nan 8.270 nan 0.000 0.431 173 I N 2.076 122.579 120.570 -0.111 0.000 2.436 173 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 173 I C -1.332 174.677 176.117 -0.180 0.000 1.010 173 I CA -0.887 60.353 61.300 -0.099 0.000 1.098 173 I CB 1.002 38.836 38.000 -0.276 0.000 1.266 173 I HN 0.495 nan 8.210 nan 0.000 0.434 174 Y N 6.286 126.425 120.300 -0.268 0.000 2.331 174 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 174 Y C 0.014 175.866 175.900 -0.080 0.000 0.992 174 Y CA -0.955 56.980 58.100 -0.275 0.000 1.121 174 Y CB 1.216 39.443 38.460 -0.388 0.000 1.184 174 Y HN 0.229 nan 8.280 nan 0.000 0.469 175 I N 3.193 123.825 120.570 0.103 0.000 2.406 175 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 175 I C -0.364 175.900 176.117 0.246 0.000 0.999 175 I CA -0.955 60.445 61.300 0.166 0.000 1.124 175 I CB 1.114 39.208 38.000 0.157 0.000 1.289 175 I HN 0.575 nan 8.210 nan 0.000 0.441 176 c N 6.123 124.834 118.600 0.185 0.000 2.452 176 c HA 0.677 5.247 4.570 -0.000 0.000 0.379 176 c C 0.604 174.715 174.090 0.035 0.000 1.275 176 c CA -0.450 55.973 56.329 0.157 0.000 2.056 176 c CB 0.926 43.397 42.510 -0.064 0.000 2.506 176 c HN 0.518 nan 8.230 nan 0.000 0.560 177 V N 3.034 123.038 119.914 0.151 0.000 2.876 177 V HA 0.377 4.497 4.120 -0.000 0.000 0.312 177 V C -0.311 175.886 176.094 0.171 0.000 1.085 177 V CA -0.677 61.669 62.300 0.077 0.000 0.945 177 V CB 2.205 34.069 31.823 0.068 0.000 1.017 177 V HN 0.943 nan 8.190 nan 0.000 0.428 178 D N 2.312 122.701 120.400 -0.019 0.000 2.363 178 D HA 0.184 4.824 4.640 -0.000 0.000 0.240 178 D C 1.499 177.920 176.300 0.202 0.000 1.236 178 D CA 0.341 54.301 54.000 -0.067 0.000 0.927 178 D CB 0.770 41.178 40.800 -0.652 0.000 1.150 178 D HN 0.615 nan 8.370 nan 0.000 0.458 179 G N -0.978 107.934 108.800 0.187 0.000 2.501 179 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 179 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 179 G C 1.279 176.378 174.900 0.332 0.000 1.114 179 G CA 1.108 46.330 45.100 0.203 0.000 0.757 179 G HN 0.594 nan 8.290 nan 0.000 0.559 180 S N -1.038 114.799 115.700 0.228 0.000 2.528 180 S HA 0.353 4.823 4.470 -0.000 0.000 0.219 180 S C 1.919 176.641 174.600 0.204 0.000 0.985 180 S CA 0.981 59.286 58.200 0.175 0.000 0.914 180 S CB 0.011 63.294 63.200 0.138 0.000 0.776 180 S HN 1.477 nan 8.310 nan 0.000 0.526 181 G N 0.713 109.677 108.800 0.274 0.000 2.155 181 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 181 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 181 G C 0.762 175.703 174.900 0.067 0.000 0.983 181 G CA 0.503 45.705 45.100 0.171 0.000 0.676 181 G HN 0.632 nan 8.290 nan 0.000 0.528 182 S N -0.246 115.462 115.700 0.014 0.000 2.503 182 S HA 0.219 4.689 4.470 -0.000 0.000 0.215 182 S C 0.697 175.250 174.600 -0.078 0.000 1.003 182 S CA 0.200 58.387 58.200 -0.023 0.000 0.910 182 S CB 0.303 63.502 63.200 -0.001 0.000 0.790 182 S HN 0.612 nan 8.310 nan 0.000 0.514 183 N N 0.628 119.249 118.700 -0.132 0.000 2.331 183 N HA 0.371 5.110 4.740 -0.000 0.000 0.280 183 N C -1.411 173.997 175.510 -0.169 0.000 1.155 183 N CA -0.457 52.511 53.050 -0.137 0.000 0.822 183 N CB 1.532 39.929 38.487 -0.150 0.000 1.619 183 N HN 0.046 nan 8.380 nan 0.000 0.476 184 L N 1.852 122.986 121.223 -0.148 0.000 2.439 184 L HA 0.498 4.837 4.340 -0.000 0.000 0.269 184 L C 0.560 177.112 176.870 -0.531 0.000 1.179 184 L CA -0.237 54.455 54.840 -0.247 0.000 0.828 184 L CB 0.206 42.199 42.059 -0.110 0.000 1.106 184 L HN 0.537 nan 8.230 nan 0.000 0.467 185 I N -2.433 117.686 120.570 -0.751 0.000 3.191 185 I HA 0.478 4.648 4.170 -0.000 0.000 0.313 185 I C -0.638 174.915 176.117 -0.940 0.000 1.193 185 I CA -1.087 59.693 61.300 -0.867 0.000 0.968 185 I CB 2.077 39.828 38.000 -0.414 0.000 1.262 185 I HN 0.336 nan 8.210 nan 0.000 0.456 186 E N 1.655 121.529 120.200 -0.542 0.000 2.360 186 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 186 E C -0.970 175.444 176.600 -0.310 0.000 1.022 186 E CA -0.147 56.170 56.400 -0.138 0.000 0.887 186 E CB 1.167 30.930 29.700 0.104 0.000 0.990 186 E HN 0.628 nan 8.360 nan 0.000 0.426 187 c N 6.035 124.419 118.600 -0.361 0.000 2.648 187 c HA 0.056 4.626 4.570 -0.000 0.000 0.415 187 c C -0.832 172.842 174.090 -0.693 0.000 1.366 187 c CA -1.121 54.786 56.329 -0.703 0.000 1.756 187 c CB -0.507 41.313 42.510 -1.150 0.000 2.549 187 c HN 0.618 nan 8.230 nan 0.000 0.597 188 P HA 0.091 nan 4.420 nan 0.000 0.221 188 P C 0.241 177.351 177.300 -0.316 0.000 1.150 188 P CA 1.079 63.889 63.100 -0.482 0.000 0.800 188 P CB 0.304 31.686 31.700 -0.530 0.000 0.787 189 I N -3.038 117.314 120.570 -0.364 0.000 2.842 189 I HA 0.339 4.508 4.170 -0.000 0.000 0.297 189 I C -1.507 174.555 176.117 -0.093 0.000 1.380 189 I CA -1.156 60.084 61.300 -0.099 0.000 1.018 189 I CB 1.641 39.700 38.000 0.098 0.000 1.311 189 I HN -0.368 nan 8.210 nan 0.000 0.439 190 F N 5.840 125.894 119.950 0.174 0.000 2.507 190 F HA 0.672 5.199 4.527 -0.000 0.000 0.327 190 F C -1.896 173.919 175.800 0.025 0.000 1.068 190 F CA -1.647 56.420 58.000 0.111 0.000 0.965 190 F CB 0.855 39.855 39.000 -0.001 0.000 1.192 190 F HN 0.235 nan 8.300 nan 0.000 0.476 191 P HA 0.218 nan 4.420 nan 0.000 0.274 191 P C -1.135 176.124 177.300 -0.068 0.000 1.231 191 P CA -0.597 62.407 63.100 -0.160 0.000 0.790 191 P CB 0.722 31.978 31.700 -0.739 0.000 0.951 192 R N 0.927 121.429 120.500 0.003 0.000 2.399 192 R HA 0.196 4.536 4.340 -0.000 0.000 0.324 192 R C 1.720 178.017 176.300 -0.004 0.000 1.030 192 R CA 0.152 56.266 56.100 0.023 0.000 0.984 192 R CB -0.289 30.046 30.300 0.057 0.000 0.961 192 R HN 0.631 nan 8.270 nan 0.000 0.433 193 G N 2.580 111.368 108.800 -0.020 0.000 2.394 193 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 193 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 193 G C 0.220 175.143 174.900 0.038 0.000 1.165 193 G CA -0.014 45.078 45.100 -0.012 0.000 0.784 193 G HN 0.737 nan 8.290 nan 0.000 0.535 194 K N -1.434 118.988 120.400 0.037 0.000 3.129 194 K HA -0.160 4.160 4.320 -0.000 0.000 0.273 194 K C -0.444 176.188 176.600 0.053 0.000 1.123 194 K CA 0.301 56.618 56.287 0.051 0.000 0.800 194 K CB -2.506 30.036 32.500 0.070 0.000 1.238 194 K HN 0.360 nan 8.250 nan 0.000 0.492 195 c N 0.254 118.878 118.600 0.039 0.000 2.366 195 c HA 0.636 5.206 4.570 -0.000 0.000 0.345 195 c C 1.550 175.665 174.090 0.041 0.000 1.209 195 c CA -0.453 55.903 56.329 0.044 0.000 2.050 195 c CB 1.048 43.575 42.510 0.028 0.000 2.359 195 c HN 0.557 nan 8.230 nan 0.000 0.527 196 G N 0.934 109.770 108.800 0.060 0.000 2.557 196 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 196 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 196 G C 0.954 175.886 174.900 0.054 0.000 1.237 196 G CA 0.340 45.475 45.100 0.058 0.000 0.978 196 G HN 0.900 nan 8.290 nan 0.000 0.498 197 S N -1.395 114.332 115.700 0.045 0.000 2.423 197 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 197 S C 1.034 175.675 174.600 0.068 0.000 1.014 197 S CA 0.769 58.992 58.200 0.039 0.000 0.965 197 S CB 0.029 63.243 63.200 0.023 0.000 0.785 197 S HN 0.302 nan 8.310 nan 0.000 0.495 198 S N 1.726 117.490 115.700 0.107 0.000 2.519 198 S HA 0.740 5.209 4.470 -0.000 0.000 0.309 198 S C -0.365 174.414 174.600 0.298 0.000 1.100 198 S CA -0.914 57.399 58.200 0.189 0.000 1.059 198 S CB 1.287 64.589 63.200 0.170 0.000 1.008 198 S HN 0.548 nan 8.310 nan 0.000 0.478 199 I N -0.010 120.712 120.570 0.254 0.000 2.828 199 I HA 0.669 4.838 4.170 -0.000 0.000 0.302 199 I C -0.456 175.590 176.117 -0.118 0.000 1.101 199 I CA -0.961 60.417 61.300 0.131 0.000 1.031 199 I CB 1.899 39.937 38.000 0.062 0.000 1.231 199 I HN 0.499 nan 8.210 nan 0.000 0.427 200 E N 3.514 123.414 120.200 -0.500 0.000 2.343 200 E HA 0.249 4.599 4.350 -0.000 0.000 0.269 200 E C -1.703 174.859 176.600 -0.063 0.000 1.047 200 E CA -0.597 55.415 56.400 -0.646 0.000 0.874 200 E CB 1.237 30.377 29.700 -0.933 0.000 1.033 200 E HN 0.550 nan 8.360 nan 0.000 0.409 201 F N 7.125 127.014 119.950 -0.102 0.000 2.363 201 F HA 0.395 4.921 4.527 -0.000 0.000 0.366 201 F C -2.400 173.367 175.800 -0.056 0.000 1.083 201 F CA -3.122 54.794 58.000 -0.140 0.000 1.176 201 F CB 0.588 39.460 39.000 -0.214 0.000 1.432 201 F HN 0.329 nan 8.300 nan 0.000 0.482 202 P HA 0.074 nan 4.420 nan 0.000 0.270 202 P C -0.070 177.408 177.300 0.295 0.000 1.223 202 P CA 0.084 63.322 63.100 0.230 0.000 0.785 202 P CB 0.900 32.767 31.700 0.277 0.000 0.923 203 T N -0.519 114.164 114.554 0.216 0.000 2.788 203 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 203 T C -0.375 174.529 174.700 0.340 0.000 1.007 203 T CA -0.033 62.199 62.100 0.220 0.000 1.005 203 T CB 0.343 69.277 68.868 0.110 0.000 1.012 203 T HN 0.411 nan 8.240 nan 0.000 0.530 204 F N 0.000 120.000 119.950 0.083 0.000 2.286 204 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 204 F CA 0.000 57.970 58.000 -0.049 0.000 1.383 204 F CB 0.000 38.817 39.000 -0.305 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574