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 1ymm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FMFDFDGDEI FHVDMAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IMTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD AP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.550 176.600 -0.084 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 E N 0.654 120.788 120.200 -0.110 0.000 2.539 3 E HA -0.216 4.134 4.350 -0.000 0.000 0.253 3 E C -1.393 174.715 176.600 -0.821 0.000 1.145 3 E CA 1.320 57.450 56.400 -0.449 0.000 0.738 3 E CB -0.852 28.761 29.700 -0.145 0.000 1.308 3 E HN 0.549 nan 8.360 nan 0.000 0.409 4 E N 0.899 120.724 120.200 -0.624 0.000 1.993 4 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 4 E C -0.000 176.377 176.600 -0.372 0.000 1.008 4 E CA -0.310 55.850 56.400 -0.401 0.000 0.814 4 E CB 0.480 30.075 29.700 -0.175 0.000 1.098 4 E HN 0.213 nan 8.360 nan 0.000 0.407 5 H N 0.396 119.439 119.070 -0.045 0.000 2.676 5 H HA 0.612 5.168 4.556 -0.000 0.000 0.352 5 H C -0.453 174.812 175.328 -0.104 0.000 1.193 5 H CA -1.267 54.706 56.048 -0.126 0.000 1.243 5 H CB 1.312 30.999 29.762 -0.124 0.000 1.751 5 H HN 0.084 nan 8.280 nan 0.000 0.567 6 V N 2.376 122.265 119.914 -0.042 0.000 2.623 6 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 6 V C -0.011 176.073 176.094 -0.017 0.000 1.054 6 V CA -0.557 61.728 62.300 -0.026 0.000 0.882 6 V CB 1.889 33.681 31.823 -0.052 0.000 1.002 6 V HN 0.508 nan 8.190 nan 0.000 0.424 7 I N 5.550 126.192 120.570 0.120 0.000 2.404 7 I HA 0.562 4.732 4.170 -0.000 0.000 0.293 7 I C -0.720 175.486 176.117 0.147 0.000 0.992 7 I CA -0.449 60.994 61.300 0.240 0.000 1.149 7 I CB 1.826 40.044 38.000 0.362 0.000 1.315 7 I HN 0.438 nan 8.210 nan 0.000 0.446 8 I N 5.507 126.130 120.570 0.088 0.000 2.545 8 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 8 I C -0.428 175.444 176.117 -0.408 0.000 1.040 8 I CA -0.663 60.578 61.300 -0.100 0.000 1.068 8 I CB 2.207 40.138 38.000 -0.114 0.000 1.251 8 I HN 0.553 nan 8.210 nan 0.000 0.424 9 Q N 5.236 124.684 119.800 -0.588 0.000 2.430 9 Q HA 0.609 4.948 4.340 -0.000 0.000 0.245 9 Q C -1.055 174.614 176.000 -0.552 0.000 1.021 9 Q CA -0.581 54.612 55.803 -1.017 0.000 0.867 9 Q CB 1.268 29.516 28.738 -0.816 0.000 1.210 9 Q HN 0.774 nan 8.270 nan 0.000 0.487 10 A N 5.202 127.701 122.820 -0.535 0.000 2.316 10 A HA 0.418 4.738 4.320 -0.000 0.000 0.324 10 A C -0.638 176.803 177.584 -0.239 0.000 1.375 10 A CA -0.671 51.195 52.037 -0.285 0.000 0.882 10 A CB 0.412 19.284 19.000 -0.214 0.000 1.152 10 A HN 0.836 nan 8.150 nan 0.000 0.512 11 E N 1.366 121.510 120.200 -0.093 0.000 2.299 11 E HA 0.873 5.223 4.350 -0.000 0.000 0.260 11 E C -0.950 175.777 176.600 0.212 0.000 0.944 11 E CA -0.749 55.665 56.400 0.022 0.000 0.815 11 E CB 1.994 31.805 29.700 0.185 0.000 1.252 11 E HN 0.856 nan 8.360 nan 0.000 0.418 12 F N -1.432 118.607 119.950 0.149 0.000 2.725 12 F HA 0.555 5.082 4.527 0.000 0.000 0.309 12 F C -2.437 173.475 175.800 0.187 0.000 1.132 12 F CA -1.326 56.767 58.000 0.156 0.000 0.957 12 F CB 0.785 39.882 39.000 0.162 0.000 1.286 12 F HN 0.520 nan 8.300 nan 0.000 0.440 13 Y N 2.956 123.529 120.300 0.455 0.000 2.485 13 Y HA 0.826 5.376 4.550 -0.000 0.000 0.345 13 Y C -1.834 174.245 175.900 0.298 0.000 0.998 13 Y CA -1.555 56.730 58.100 0.309 0.000 1.059 13 Y CB 2.092 40.642 38.460 0.151 0.000 1.234 13 Y HN 0.905 nan 8.280 nan 0.000 0.461 14 L N 6.101 127.090 121.223 -0.389 0.000 2.504 14 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 14 L C -1.624 175.141 176.870 -0.176 0.000 0.975 14 L CA -0.344 54.392 54.840 -0.174 0.000 0.864 14 L CB 0.931 42.912 42.059 -0.130 0.000 1.212 14 L HN 0.633 nan 8.230 nan 0.000 0.416 15 N N 5.219 123.921 118.700 0.002 0.000 2.509 15 N HA 0.533 5.273 4.740 -0.000 0.000 0.287 15 N C -1.929 173.595 175.510 0.023 0.000 1.121 15 N CA -1.125 51.955 53.050 0.049 0.000 0.977 15 N CB 1.537 40.093 38.487 0.116 0.000 1.167 15 N HN 0.458 nan 8.380 nan 0.000 0.476 16 P HA 0.171 nan 4.420 nan 0.000 0.257 16 P C -0.547 176.770 177.300 0.028 0.000 1.281 16 P CA 0.248 63.367 63.100 0.031 0.000 0.826 16 P CB 0.352 32.060 31.700 0.013 0.000 1.237 17 D N 0.171 120.581 120.400 0.017 0.000 2.310 17 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 17 D C 1.206 177.488 176.300 -0.029 0.000 0.965 17 D CA 0.479 54.491 54.000 0.020 0.000 0.879 17 D CB -0.326 40.504 40.800 0.049 0.000 0.921 17 D HN 0.081 nan 8.370 nan 0.000 0.510 18 Q N 0.114 119.859 119.800 -0.091 0.000 2.461 18 Q HA -0.242 4.098 4.340 -0.000 0.000 0.273 18 Q C -0.928 174.933 176.000 -0.232 0.000 1.163 18 Q CA 0.799 56.544 55.803 -0.096 0.000 0.929 18 Q CB -1.653 27.156 28.738 0.119 0.000 1.334 18 Q HN 0.459 nan 8.270 nan 0.000 0.499 19 S N -1.819 113.660 115.700 -0.367 0.000 2.621 19 S HA 0.971 5.441 4.470 -0.000 0.000 0.302 19 S C 0.158 174.562 174.600 -0.326 0.000 1.093 19 S CA 0.014 58.087 58.200 -0.213 0.000 1.017 19 S CB 2.615 65.776 63.200 -0.066 0.000 1.077 19 S HN 0.628 nan 8.310 nan 0.000 0.517 20 G N 0.196 108.888 108.800 -0.182 0.000 2.646 20 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 20 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 20 G C -2.123 172.534 174.900 -0.404 0.000 1.445 20 G CA -0.869 44.038 45.100 -0.322 0.000 0.814 20 G HN 0.733 nan 8.290 nan 0.000 0.495 21 E N -0.756 118.998 120.200 -0.743 0.000 2.356 21 E HA 0.505 4.855 4.350 -0.000 0.000 0.275 21 E C -1.984 174.515 176.600 -0.168 0.000 0.904 21 E CA -0.780 55.398 56.400 -0.370 0.000 0.757 21 E CB 3.261 32.739 29.700 -0.370 0.000 1.232 21 E HN 0.351 nan 8.360 nan 0.000 0.442 22 F N 3.771 123.635 119.950 -0.144 0.000 2.499 22 F HA 0.542 5.069 4.527 -0.000 0.000 0.333 22 F C -1.451 174.224 175.800 -0.209 0.000 1.138 22 F CA -0.740 57.180 58.000 -0.134 0.000 0.945 22 F CB 1.033 40.004 39.000 -0.048 0.000 1.181 22 F HN 0.472 nan 8.300 nan 0.000 0.435 23 M N 5.194 124.303 119.600 -0.818 0.000 2.470 23 M HA 0.580 5.060 4.480 -0.000 0.000 0.285 23 M C -2.320 173.527 176.300 -0.756 0.000 1.213 23 M CA -0.751 54.124 55.300 -0.707 0.000 0.901 23 M CB 1.403 33.825 32.600 -0.297 0.000 1.718 23 M HN 0.307 nan 8.290 nan 0.000 0.469 24 F N 1.570 121.065 119.950 -0.758 0.000 2.399 24 F HA 0.609 5.136 4.527 -0.000 0.000 0.334 24 F C 0.098 175.830 175.800 -0.114 0.000 1.097 24 F CA 0.232 58.018 58.000 -0.357 0.000 1.076 24 F CB 1.126 40.060 39.000 -0.110 0.000 1.162 24 F HN 0.739 nan 8.300 nan 0.000 0.495 25 D N 3.506 123.977 120.400 0.118 0.000 2.502 25 D HA 0.167 4.806 4.640 -0.000 0.000 0.249 25 D C -1.743 174.695 176.300 0.231 0.000 1.092 25 D CA -0.331 53.750 54.000 0.134 0.000 0.839 25 D CB 1.423 42.230 40.800 0.011 0.000 1.264 25 D HN 0.316 nan 8.370 nan 0.000 0.511 26 F N 3.875 123.877 119.950 0.088 0.000 2.347 26 F HA 0.225 4.752 4.527 -0.000 0.000 0.366 26 F C 0.123 175.937 175.800 0.023 0.000 1.107 26 F CA -0.810 57.221 58.000 0.051 0.000 1.058 26 F CB 0.440 39.452 39.000 0.021 0.000 1.236 26 F HN 0.311 nan 8.300 nan 0.000 0.456 27 D N 4.673 124.809 120.400 -0.441 0.000 2.702 27 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 27 D C 1.250 177.477 176.300 -0.121 0.000 1.164 27 D CA 1.691 55.487 54.000 -0.339 0.000 0.638 27 D CB -1.008 39.469 40.800 -0.539 0.000 1.041 27 D HN 1.187 nan 8.370 nan 0.000 0.422 28 G N -0.292 108.486 108.800 -0.037 0.000 2.141 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 28 G C -0.330 174.628 174.900 0.096 0.000 0.982 28 G CA 0.217 45.335 45.100 0.029 0.000 0.662 28 G HN 0.460 nan 8.290 nan 0.000 0.527 29 D N 0.073 120.554 120.400 0.135 0.000 2.780 29 D HA 0.320 4.959 4.640 -0.000 0.000 0.242 29 D C -0.311 176.123 176.300 0.223 0.000 1.135 29 D CA -0.528 53.580 54.000 0.180 0.000 0.859 29 D CB 1.639 42.560 40.800 0.201 0.000 1.530 29 D HN 0.313 nan 8.370 nan 0.000 0.493 30 E N 2.423 122.748 120.200 0.208 0.000 2.299 30 E HA 0.063 4.413 4.350 -0.000 0.000 0.272 30 E C 0.694 177.507 176.600 0.355 0.000 1.043 30 E CA -0.134 56.396 56.400 0.216 0.000 0.895 30 E CB 0.722 30.514 29.700 0.154 0.000 1.011 30 E HN 0.448 nan 8.360 nan 0.000 0.432 31 I N 5.131 125.940 120.570 0.398 0.000 2.480 31 I HA 0.015 4.185 4.170 -0.000 0.000 0.251 31 I C 0.397 177.002 176.117 0.813 0.000 1.124 31 I CA 0.516 62.172 61.300 0.594 0.000 1.444 31 I CB -0.019 38.279 38.000 0.497 0.000 1.098 31 I HN 0.472 nan 8.210 nan 0.000 0.428 32 F N -0.360 119.696 119.950 0.177 0.000 2.944 32 F HA 0.469 4.996 4.527 -0.000 0.000 0.324 32 F C -1.286 174.495 175.800 -0.031 0.000 1.151 32 F CA -1.377 56.582 58.000 -0.069 0.000 0.883 32 F CB 0.679 39.138 39.000 -0.903 0.000 1.341 32 F HN 0.022 nan 8.300 nan 0.000 0.456 33 H N -0.129 118.662 119.070 -0.465 0.000 3.003 33 H HA 0.721 5.277 4.556 -0.000 0.000 0.327 33 H C -1.940 173.314 175.328 -0.123 0.000 1.353 33 H CA -0.554 55.231 56.048 -0.439 0.000 1.142 33 H CB 1.019 30.647 29.762 -0.223 0.000 1.864 33 H HN 1.259 nan 8.280 nan 0.000 0.529 34 V N -0.431 119.429 119.914 -0.091 0.000 2.715 34 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 34 V C -0.727 175.397 176.094 0.051 0.000 1.054 34 V CA -0.907 61.379 62.300 -0.023 0.000 0.928 34 V CB 1.418 33.344 31.823 0.171 0.000 1.007 34 V HN 0.850 nan 8.190 nan 0.000 0.437 35 D N 4.002 124.418 120.400 0.027 0.000 2.349 35 D HA 0.394 5.034 4.640 -0.000 0.000 0.232 35 D C 0.842 177.190 176.300 0.079 0.000 1.071 35 D CA -0.826 53.231 54.000 0.095 0.000 0.832 35 D CB 1.582 42.441 40.800 0.098 0.000 1.086 35 D HN 0.292 nan 8.370 nan 0.000 0.504 36 M N 1.555 121.205 119.600 0.084 0.000 2.337 36 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 36 M C 1.780 178.123 176.300 0.072 0.000 1.067 36 M CA 0.926 56.273 55.300 0.078 0.000 1.074 36 M CB -0.985 31.668 32.600 0.089 0.000 1.395 36 M HN 0.704 nan 8.290 nan 0.000 0.431 37 A N 0.053 122.918 122.820 0.075 0.000 1.840 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 37 A C 2.308 179.928 177.584 0.060 0.000 1.198 37 A CA 1.626 53.705 52.037 0.070 0.000 0.608 37 A CB -0.375 18.672 19.000 0.079 0.000 0.839 37 A HN 0.449 nan 8.150 nan 0.000 0.443 38 K N -1.056 119.379 120.400 0.058 0.000 2.367 38 K HA 0.075 4.394 4.320 -0.000 0.000 0.194 38 K C 0.164 176.790 176.600 0.042 0.000 1.027 38 K CA 0.481 56.797 56.287 0.048 0.000 1.075 38 K CB 0.142 32.671 32.500 0.048 0.000 0.845 38 K HN 0.325 nan 8.250 nan 0.000 0.529 39 K N 1.553 121.979 120.400 0.044 0.000 3.096 39 K HA -0.208 4.112 4.320 -0.000 0.000 0.266 39 K C -1.352 175.272 176.600 0.041 0.000 1.043 39 K CA 0.929 57.240 56.287 0.042 0.000 0.758 39 K CB -0.962 31.558 32.500 0.034 0.000 1.260 39 K HN 0.210 nan 8.250 nan 0.000 0.481 40 E N 0.639 120.860 120.200 0.036 0.000 2.275 40 E HA 0.278 4.628 4.350 -0.000 0.000 0.270 40 E C -0.810 175.794 176.600 0.007 0.000 0.882 40 E CA -0.304 56.117 56.400 0.034 0.000 0.758 40 E CB 1.671 31.390 29.700 0.031 0.000 1.195 40 E HN 0.277 nan 8.360 nan 0.000 0.419 41 T N 0.821 115.401 114.554 0.043 0.000 2.897 41 T HA 0.537 4.887 4.350 -0.000 0.000 0.294 41 T C -0.540 174.088 174.700 -0.119 0.000 1.004 41 T CA -0.520 61.575 62.100 -0.009 0.000 1.106 41 T CB 0.734 69.680 68.868 0.129 0.000 0.949 41 T HN 0.173 nan 8.240 nan 0.000 0.520 42 V N 5.038 124.781 119.914 -0.284 0.000 2.419 42 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 42 V C -0.762 175.321 176.094 -0.019 0.000 1.017 42 V CA -1.186 61.022 62.300 -0.154 0.000 0.844 42 V CB 0.868 32.575 31.823 -0.193 0.000 1.011 42 V HN 0.987 nan 8.190 nan 0.000 0.429 43 W N 3.999 125.421 121.300 0.203 0.000 2.158 43 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 43 W C 1.529 178.173 176.519 0.207 0.000 1.294 43 W CA -0.211 57.305 57.345 0.284 0.000 1.231 43 W CB 0.466 30.065 29.460 0.232 0.000 1.143 43 W HN 0.540 nan 8.180 nan 0.000 0.571 44 R N 1.530 122.316 120.500 0.476 0.000 2.075 44 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 44 R C 0.224 176.540 176.300 0.026 0.000 1.126 44 R CA 1.303 57.548 56.100 0.242 0.000 0.963 44 R CB -0.297 30.152 30.300 0.250 0.000 0.858 44 R HN 0.505 nan 8.270 nan 0.000 0.435 45 L N 1.814 122.899 121.223 -0.229 0.000 2.301 45 L HA 0.250 4.590 4.340 -0.000 0.000 0.278 45 L C 0.708 177.362 176.870 -0.360 0.000 1.022 45 L CA -0.534 53.978 54.840 -0.547 0.000 0.854 45 L CB 1.606 42.849 42.059 -1.359 0.000 1.226 45 L HN 0.277 nan 8.230 nan 0.000 0.429 46 E N 1.992 122.118 120.200 -0.123 0.000 2.246 46 E HA -0.367 3.983 4.350 -0.000 0.000 0.232 46 E C 1.295 177.837 176.600 -0.097 0.000 1.087 46 E CA 2.558 58.936 56.400 -0.036 0.000 0.964 46 E CB -0.028 29.646 29.700 -0.044 0.000 0.827 46 E HN 0.738 nan 8.360 nan 0.000 0.476 47 E N 0.402 120.517 120.200 -0.142 0.000 2.086 47 E HA -0.234 4.116 4.350 -0.000 0.000 0.205 47 E C 1.946 178.550 176.600 0.007 0.000 1.027 47 E CA 1.859 58.214 56.400 -0.075 0.000 0.830 47 E CB -0.470 29.255 29.700 0.041 0.000 0.751 47 E HN 0.233 nan 8.360 nan 0.000 0.456 48 F N 0.639 120.563 119.950 -0.044 0.000 2.167 48 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 48 F C 2.429 177.731 175.800 -0.829 0.000 1.066 48 F CA 1.393 59.257 58.000 -0.228 0.000 1.285 48 F CB -1.512 37.313 39.000 -0.292 0.000 1.032 48 F HN 0.137 nan 8.300 nan 0.000 0.495 49 G N -0.894 107.432 108.800 -0.790 0.000 2.807 49 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.207 49 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.207 49 G C 1.717 176.322 174.900 -0.491 0.000 1.151 49 G CA 0.006 44.563 45.100 -0.904 0.000 0.800 49 G HN 0.304 nan 8.290 nan 0.000 0.523 50 R N -1.264 118.887 120.500 -0.581 0.000 2.397 50 R HA 0.261 4.601 4.340 -0.000 0.000 0.241 50 R C 0.692 176.524 176.300 -0.778 0.000 0.914 50 R CA -0.075 55.627 56.100 -0.662 0.000 1.071 50 R CB 0.247 30.049 30.300 -0.832 0.000 1.116 50 R HN 0.418 nan 8.270 nan 0.000 0.524 51 F N -0.644 119.138 119.950 -0.280 0.000 2.740 51 F HA 0.423 4.950 4.527 0.000 0.000 0.304 51 F C 0.661 176.295 175.800 -0.277 0.000 1.098 51 F CA -0.396 57.454 58.000 -0.250 0.000 1.258 51 F CB 0.676 39.524 39.000 -0.253 0.000 1.061 51 F HN -0.180 nan 8.300 nan 0.000 0.598 52 A N -0.142 122.532 122.820 -0.245 0.000 2.539 52 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 52 A C -0.658 176.883 177.584 -0.072 0.000 1.073 52 A CA -0.447 51.475 52.037 -0.192 0.000 0.700 52 A CB 1.015 19.865 19.000 -0.250 0.000 1.296 52 A HN 0.039 nan 8.150 nan 0.000 0.405 53 S N -0.185 115.578 115.700 0.105 0.000 2.566 53 S HA 0.856 5.326 4.470 -0.000 0.000 0.298 53 S C -1.031 173.739 174.600 0.284 0.000 1.083 53 S CA -0.561 57.769 58.200 0.217 0.000 0.978 53 S CB 1.555 64.810 63.200 0.092 0.000 1.073 53 S HN 1.708 nan 8.310 nan 0.000 0.491 54 F N 0.885 120.887 119.950 0.087 0.000 3.240 54 F HA 0.371 4.898 4.527 -0.000 0.000 0.370 54 F C -0.966 174.847 175.800 0.021 0.000 1.271 54 F CA -0.517 57.475 58.000 -0.013 0.000 1.224 54 F CB 0.832 39.675 39.000 -0.261 0.000 1.624 54 F HN 0.713 nan 8.300 nan 0.000 0.658 55 E N 4.030 124.036 120.200 -0.324 0.000 2.465 55 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 55 E C 0.978 177.390 176.600 -0.314 0.000 0.980 55 E CA 0.670 56.931 56.400 -0.231 0.000 0.927 55 E CB 1.209 30.777 29.700 -0.219 0.000 0.934 55 E HN 0.699 nan 8.360 nan 0.000 0.459 56 A N 3.620 126.431 122.820 -0.015 0.000 1.877 56 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 56 A C 1.864 179.440 177.584 -0.014 0.000 1.186 56 A CA 1.553 53.651 52.037 0.101 0.000 0.620 56 A CB -0.408 18.651 19.000 0.098 0.000 0.822 56 A HN 0.648 nan 8.150 nan 0.000 0.443 57 Q N -0.477 119.283 119.800 -0.068 0.000 1.991 57 Q HA -0.202 4.138 4.340 -0.000 0.000 0.213 57 Q C 2.133 178.054 176.000 -0.133 0.000 1.022 57 Q CA 2.320 58.074 55.803 -0.081 0.000 0.877 57 Q CB -1.319 27.371 28.738 -0.080 0.000 0.970 57 Q HN 0.662 nan 8.270 nan 0.000 0.414 58 G N -0.310 108.365 108.800 -0.210 0.000 2.681 58 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.224 58 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.224 58 G C 1.339 176.076 174.900 -0.270 0.000 1.100 58 G CA 1.621 46.577 45.100 -0.241 0.000 0.743 58 G HN 0.518 nan 8.290 nan 0.000 0.612 59 A N 0.256 122.902 122.820 -0.290 0.000 1.850 59 A HA 0.291 4.611 4.320 -0.000 0.000 0.212 59 A C 2.444 179.907 177.584 -0.202 0.000 1.208 59 A CA 1.083 52.819 52.037 -0.502 0.000 0.609 59 A CB -0.393 18.364 19.000 -0.405 0.000 0.860 59 A HN 0.318 nan 8.150 nan 0.000 0.448 60 L N -0.204 120.970 121.223 -0.081 0.000 1.978 60 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 60 L C 3.120 179.965 176.870 -0.043 0.000 1.075 60 L CA 1.531 56.358 54.840 -0.023 0.000 0.767 60 L CB -0.878 41.177 42.059 -0.007 0.000 0.890 60 L HN 0.451 nan 8.230 nan 0.000 0.434 61 A N 0.365 123.145 122.820 -0.067 0.000 1.884 61 A HA -0.325 3.994 4.320 -0.000 0.000 0.219 61 A C 2.044 179.593 177.584 -0.058 0.000 1.197 61 A CA 2.592 54.592 52.037 -0.062 0.000 0.637 61 A CB -0.967 17.989 19.000 -0.073 0.000 0.827 61 A HN 0.503 nan 8.150 nan 0.000 0.450 62 N N -0.565 118.086 118.700 -0.082 0.000 2.519 62 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 62 N C 1.237 176.749 175.510 0.003 0.000 1.062 62 N CA 0.928 53.951 53.050 -0.044 0.000 0.910 62 N CB -0.153 38.284 38.487 -0.084 0.000 0.958 62 N HN 0.477 nan 8.380 nan 0.000 0.445 63 I N -0.363 120.205 120.570 -0.003 0.000 2.429 63 I HA 0.019 4.189 4.170 -0.000 0.000 0.247 63 I C 2.202 178.281 176.117 -0.063 0.000 1.099 63 I CA 0.609 61.929 61.300 0.033 0.000 1.422 63 I CB -1.508 36.541 38.000 0.082 0.000 1.112 63 I HN 0.055 nan 8.210 nan 0.000 0.430 64 A N 1.415 124.187 122.820 -0.080 0.000 1.896 64 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 64 A C 2.480 179.979 177.584 -0.141 0.000 1.206 64 A CA 2.600 54.559 52.037 -0.130 0.000 0.647 64 A CB -1.232 17.722 19.000 -0.077 0.000 0.828 64 A HN 0.247 nan 8.150 nan 0.000 0.455 65 V N 0.534 120.402 119.914 -0.077 0.000 2.469 65 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 65 V C 2.080 178.139 176.094 -0.058 0.000 1.064 65 V CA 2.244 64.511 62.300 -0.055 0.000 1.066 65 V CB -0.837 30.974 31.823 -0.020 0.000 0.667 65 V HN 0.527 nan 8.190 nan 0.000 0.461 66 D N 0.118 120.485 120.400 -0.055 0.000 2.144 66 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 66 D C 2.175 178.416 176.300 -0.099 0.000 0.978 66 D CA 1.112 55.108 54.000 -0.006 0.000 0.833 66 D CB -0.046 40.818 40.800 0.106 0.000 0.961 66 D HN 0.534 nan 8.370 nan 0.000 0.470 67 K N 1.264 121.423 120.400 -0.401 0.000 1.973 67 K HA -0.012 4.308 4.320 -0.000 0.000 0.210 67 K C 2.331 178.808 176.600 -0.206 0.000 1.045 67 K CA 1.037 56.972 56.287 -0.587 0.000 0.937 67 K CB -0.333 31.592 32.500 -0.957 0.000 0.721 67 K HN -0.042 nan 8.250 nan 0.000 0.438 68 A N 3.038 125.755 122.820 -0.172 0.000 1.882 68 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 68 A C 1.995 179.549 177.584 -0.051 0.000 1.253 68 A CA 2.526 54.511 52.037 -0.086 0.000 0.664 68 A CB -1.094 17.865 19.000 -0.068 0.000 0.838 68 A HN 0.349 nan 8.150 nan 0.000 0.460 69 N N -0.272 118.405 118.700 -0.039 0.000 2.094 69 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 69 N C 1.616 177.124 175.510 -0.004 0.000 1.023 69 N CA 1.606 54.647 53.050 -0.014 0.000 0.857 69 N CB -0.791 37.698 38.487 0.002 0.000 1.013 69 N HN 0.468 nan 8.380 nan 0.000 0.426 70 L N 1.895 123.126 121.223 0.013 0.000 1.978 70 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 70 L C 1.943 178.820 176.870 0.013 0.000 1.075 70 L CA 1.821 56.691 54.840 0.051 0.000 0.767 70 L CB -0.921 41.228 42.059 0.150 0.000 0.890 70 L HN 0.184 nan 8.230 nan 0.000 0.434 71 E N -0.189 120.014 120.200 0.004 0.000 2.021 71 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 71 E C 2.268 178.834 176.600 -0.057 0.000 1.015 71 E CA 1.992 58.381 56.400 -0.018 0.000 0.824 71 E CB -0.443 29.256 29.700 -0.003 0.000 0.762 71 E HN 0.586 nan 8.360 nan 0.000 0.454 72 I N 0.634 121.181 120.570 -0.039 0.000 2.229 72 I HA -0.336 3.834 4.170 -0.000 0.000 0.250 72 I C 2.426 178.505 176.117 -0.063 0.000 1.096 72 I CA 1.016 62.291 61.300 -0.042 0.000 1.358 72 I CB -0.256 37.729 38.000 -0.026 0.000 1.047 72 I HN 0.253 nan 8.210 nan 0.000 0.422 73 M N -0.654 118.909 119.600 -0.061 0.000 2.388 73 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 73 M C 2.325 178.551 176.300 -0.123 0.000 1.088 73 M CA 1.314 56.572 55.300 -0.069 0.000 1.134 73 M CB -1.027 31.550 32.600 -0.037 0.000 1.384 73 M HN 0.198 nan 8.290 nan 0.000 0.447 74 T N 0.692 115.147 114.554 -0.165 0.000 2.708 74 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 74 T C 1.868 176.243 174.700 -0.541 0.000 1.037 74 T CA 1.577 63.505 62.100 -0.287 0.000 1.146 74 T CB -0.035 68.669 68.868 -0.272 0.000 0.865 74 T HN 0.377 nan 8.240 nan 0.000 0.435 75 K N 1.105 121.178 120.400 -0.545 0.000 1.973 75 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 75 K C 2.444 178.912 176.600 -0.220 0.000 1.045 75 K CA 1.449 57.415 56.287 -0.535 0.000 0.937 75 K CB -0.180 32.206 32.500 -0.189 0.000 0.721 75 K HN 0.045 nan 8.250 nan 0.000 0.438 76 R N 0.949 121.373 120.500 -0.126 0.000 2.294 76 R HA -0.127 4.213 4.340 -0.000 0.000 0.250 76 R C 1.379 177.644 176.300 -0.059 0.000 1.181 76 R CA 2.094 58.156 56.100 -0.063 0.000 1.016 76 R CB -0.364 29.905 30.300 -0.050 0.000 0.869 76 R HN 0.343 nan 8.270 nan 0.000 0.476 77 S N -0.874 114.766 115.700 -0.100 0.000 2.572 77 S HA 0.153 4.623 4.470 -0.000 0.000 0.228 77 S C 0.001 174.580 174.600 -0.035 0.000 0.963 77 S CA -0.282 57.878 58.200 -0.067 0.000 0.939 77 S CB -0.073 63.078 63.200 -0.081 0.000 0.804 77 S HN 0.464 nan 8.310 nan 0.000 0.480 78 N N 1.384 120.079 118.700 -0.008 0.000 2.738 78 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 78 N C -0.938 174.695 175.510 0.204 0.000 1.047 78 N CA 1.008 54.131 53.050 0.122 0.000 0.707 78 N CB -2.040 36.497 38.487 0.082 0.000 0.937 78 N HN 0.651 nan 8.380 nan 0.000 0.545 79 Y N -2.784 117.513 120.300 -0.004 0.000 3.396 79 Y HA -0.290 4.260 4.550 -0.000 0.000 0.214 79 Y C 1.260 177.153 175.900 -0.010 0.000 1.203 79 Y CA 1.415 59.511 58.100 -0.006 0.000 1.401 79 Y CB -2.224 36.231 38.460 -0.008 0.000 1.409 79 Y HN 0.309 nan 8.280 nan 0.000 0.594 80 T N 2.296 116.880 114.554 0.049 0.000 2.884 80 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 80 T C -1.329 173.378 174.700 0.012 0.000 0.998 80 T CA -1.210 60.909 62.100 0.031 0.000 1.124 80 T CB 0.894 69.767 68.868 0.010 0.000 0.931 80 T HN 0.245 nan 8.240 nan 0.000 0.531 81 P HA 0.403 nan 4.420 nan 0.000 0.282 81 P C -0.316 176.980 177.300 -0.007 0.000 1.259 81 P CA -0.884 62.215 63.100 -0.001 0.000 0.826 81 P CB 0.923 32.618 31.700 -0.008 0.000 1.064 82 I N 1.038 121.603 120.570 -0.008 0.000 2.556 82 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 82 I C 0.586 176.705 176.117 0.004 0.000 1.114 82 I CA 0.007 61.306 61.300 -0.002 0.000 1.418 82 I CB 0.814 38.814 38.000 0.000 0.000 1.394 82 I HN 0.372 nan 8.210 nan 0.000 0.552 83 T N 6.668 121.227 114.554 0.008 0.000 2.752 83 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 83 T C 0.264 174.984 174.700 0.033 0.000 0.923 83 T CA -0.647 61.461 62.100 0.013 0.000 1.112 83 T CB -0.273 68.602 68.868 0.012 0.000 0.884 83 T HN 0.615 nan 8.240 nan 0.000 0.525 84 N N 3.631 122.351 118.700 0.034 0.000 2.454 84 N HA 0.175 4.915 4.740 -0.000 0.000 0.254 84 N C -0.675 174.886 175.510 0.084 0.000 1.228 84 N CA -0.035 53.050 53.050 0.057 0.000 0.900 84 N CB 1.112 39.606 38.487 0.013 0.000 1.089 84 N HN 0.471 nan 8.380 nan 0.000 0.449 85 V N 4.031 124.043 119.914 0.164 0.000 2.525 85 V HA 0.330 4.450 4.120 -0.000 0.000 0.299 85 V C -2.081 174.190 176.094 0.294 0.000 1.034 85 V CA -1.569 60.835 62.300 0.172 0.000 0.863 85 V CB 2.212 34.119 31.823 0.139 0.000 0.999 85 V HN 0.592 nan 8.190 nan 0.000 0.423 86 P HA 0.262 nan 4.420 nan 0.000 0.271 86 P C -2.673 174.696 177.300 0.114 0.000 1.218 86 P CA -1.288 61.949 63.100 0.228 0.000 0.780 86 P CB 0.677 32.439 31.700 0.104 0.000 0.901 87 P HA 0.200 nan 4.420 nan 0.000 0.274 87 P C -0.585 176.627 177.300 -0.146 0.000 1.246 87 P CA -0.051 62.922 63.100 -0.213 0.000 0.795 87 P CB 0.899 32.262 31.700 -0.562 0.000 1.006 88 E N 0.677 120.769 120.200 -0.180 0.000 2.873 88 E HA 0.296 4.646 4.350 -0.000 0.000 0.232 88 E C -0.621 175.853 176.600 -0.210 0.000 1.123 88 E CA -0.595 55.719 56.400 -0.142 0.000 0.809 88 E CB 0.669 30.312 29.700 -0.095 0.000 1.366 88 E HN 0.093 nan 8.360 nan 0.000 0.400 89 V N 1.869 121.661 119.914 -0.202 0.000 3.237 89 V HA 0.284 4.403 4.120 -0.000 0.000 0.305 89 V C 0.531 176.575 176.094 -0.084 0.000 1.096 89 V CA 0.269 62.449 62.300 -0.199 0.000 1.130 89 V CB 1.463 33.171 31.823 -0.192 0.000 1.048 89 V HN 0.692 nan 8.190 nan 0.000 0.484 90 T N 1.658 116.201 114.554 -0.019 0.000 3.486 90 T HA 0.376 4.726 4.350 -0.000 0.000 0.375 90 T C -1.515 173.283 174.700 0.163 0.000 1.459 90 T CA -0.414 61.748 62.100 0.102 0.000 1.151 90 T CB 1.260 70.237 68.868 0.182 0.000 1.336 90 T HN 0.410 nan 8.240 nan 0.000 0.477 91 V N 5.636 125.657 119.914 0.179 0.000 2.394 91 V HA 0.682 4.802 4.120 -0.000 0.000 0.282 91 V C -0.551 175.673 176.094 0.217 0.000 1.031 91 V CA -0.580 61.848 62.300 0.215 0.000 0.881 91 V CB 1.274 33.251 31.823 0.255 0.000 0.982 91 V HN 0.793 nan 8.190 nan 0.000 0.451 92 L N 3.810 125.141 121.223 0.180 0.000 2.301 92 L HA 0.725 5.065 4.340 -0.000 0.000 0.264 92 L C 0.079 176.970 176.870 0.036 0.000 1.016 92 L CA -0.097 54.823 54.840 0.132 0.000 0.821 92 L CB 2.112 44.253 42.059 0.135 0.000 1.346 92 L HN 0.685 nan 8.230 nan 0.000 0.429 93 T N -0.336 114.242 114.554 0.040 0.000 2.848 93 T HA 0.243 4.592 4.350 -0.000 0.000 0.285 93 T C 0.915 175.627 174.700 0.020 0.000 0.995 93 T CA -0.415 61.681 62.100 -0.007 0.000 0.970 93 T CB 0.728 69.626 68.868 0.051 0.000 0.976 93 T HN 0.648 nan 8.240 nan 0.000 0.441 94 N N 3.633 122.332 118.700 -0.001 0.000 2.069 94 N HA -0.138 4.602 4.740 -0.000 0.000 0.196 94 N C 0.549 176.045 175.510 -0.024 0.000 1.024 94 N CA 2.334 55.369 53.050 -0.026 0.000 0.869 94 N CB 0.074 38.521 38.487 -0.066 0.000 1.035 94 N HN 0.761 nan 8.380 nan 0.000 0.434 95 S N -2.469 113.222 115.700 -0.015 0.000 2.794 95 S HA 0.559 5.028 4.470 -0.000 0.000 0.299 95 S C -3.021 171.598 174.600 0.033 0.000 1.179 95 S CA -1.399 56.800 58.200 -0.002 0.000 0.838 95 S CB 1.607 64.792 63.200 -0.024 0.000 1.206 95 S HN 0.113 nan 8.310 nan 0.000 0.523 96 P HA 0.236 nan 4.420 nan 0.000 0.271 96 P C 0.144 177.505 177.300 0.102 0.000 1.220 96 P CA -0.176 62.970 63.100 0.076 0.000 0.768 96 P CB 0.484 32.216 31.700 0.054 0.000 0.848 97 V N 1.205 121.233 119.914 0.191 0.000 2.637 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.296 97 V C 0.187 176.493 176.094 0.353 0.000 1.046 97 V CA 0.014 62.486 62.300 0.286 0.000 1.066 97 V CB 0.317 32.500 31.823 0.599 0.000 0.968 97 V HN 0.458 nan 8.190 nan 0.000 0.483 98 E N 3.996 124.336 120.200 0.235 0.000 2.275 98 E HA 0.438 4.787 4.350 -0.000 0.000 0.270 98 E C -0.778 175.847 176.600 0.043 0.000 0.882 98 E CA -0.830 55.691 56.400 0.202 0.000 0.758 98 E CB 2.510 32.267 29.700 0.095 0.000 1.195 98 E HN 0.736 nan 8.360 nan 0.000 0.419 99 L N 2.943 124.143 121.223 -0.038 0.000 2.593 99 L HA -0.085 4.255 4.340 -0.000 0.000 0.287 99 L C 1.141 177.936 176.870 -0.125 0.000 1.243 99 L CA 0.678 55.393 54.840 -0.209 0.000 0.890 99 L CB -0.288 41.645 42.059 -0.211 0.000 1.134 99 L HN 0.692 nan 8.230 nan 0.000 0.502 100 R N -0.019 120.395 120.500 -0.143 0.000 4.016 100 R HA -0.212 4.128 4.340 -0.000 0.000 0.385 100 R C -0.112 176.123 176.300 -0.108 0.000 1.158 100 R CA 1.210 57.246 56.100 -0.106 0.000 1.117 100 R CB -1.017 29.238 30.300 -0.074 0.000 1.635 100 R HN 0.591 nan 8.270 nan 0.000 0.560 101 E N 1.561 121.684 120.200 -0.128 0.000 2.055 101 E HA 0.217 4.567 4.350 -0.000 0.000 0.274 101 E C -2.242 174.236 176.600 -0.203 0.000 0.949 101 E CA -2.680 53.643 56.400 -0.128 0.000 0.775 101 E CB 0.747 30.396 29.700 -0.085 0.000 1.097 101 E HN -0.038 nan 8.360 nan 0.000 0.404 102 P HA -0.140 nan 4.420 nan 0.000 0.263 102 P C -0.625 176.496 177.300 -0.298 0.000 1.162 102 P CA 0.422 63.375 63.100 -0.244 0.000 0.758 102 P CB 0.673 32.278 31.700 -0.159 0.000 0.773 103 N N 1.382 119.811 118.700 -0.451 0.000 3.574 103 N HA 0.525 5.265 4.740 -0.000 0.000 0.340 103 N C -1.872 173.452 175.510 -0.312 0.000 1.650 103 N CA -0.568 52.230 53.050 -0.420 0.000 0.762 103 N CB 1.837 39.972 38.487 -0.586 0.000 2.206 103 N HN 0.116 nan 8.380 nan 0.000 0.621 104 V N 1.510 121.350 119.914 -0.122 0.000 2.737 104 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 104 V C -0.477 175.650 176.094 0.054 0.000 1.163 104 V CA -0.658 61.665 62.300 0.038 0.000 0.925 104 V CB 1.758 33.552 31.823 -0.049 0.000 1.037 104 V HN 0.477 nan 8.190 nan 0.000 0.433 105 L N 5.131 126.256 121.223 -0.164 0.000 2.397 105 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 105 L C -0.431 176.395 176.870 -0.072 0.000 1.148 105 L CA 0.002 54.568 54.840 -0.456 0.000 0.825 105 L CB 0.959 42.308 42.059 -1.184 0.000 1.117 105 L HN 0.497 nan 8.230 nan 0.000 0.456 106 I N 2.604 123.252 120.570 0.130 0.000 2.410 106 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 106 I C -0.593 175.760 176.117 0.393 0.000 1.009 106 I CA -0.359 61.143 61.300 0.337 0.000 1.111 106 I CB 1.779 39.958 38.000 0.298 0.000 1.262 106 I HN 0.532 nan 8.210 nan 0.000 0.443 107 c N 7.525 126.378 118.600 0.421 0.000 2.303 107 c HA 0.382 4.952 4.570 -0.000 0.000 0.341 107 c C -0.117 174.067 174.090 0.156 0.000 1.244 107 c CA -0.395 56.004 56.329 0.118 0.000 1.765 107 c CB -0.585 41.702 42.510 -0.372 0.000 2.379 107 c HN 0.591 nan 8.230 nan 0.000 0.530 108 F N 8.219 128.150 119.950 -0.032 0.000 2.303 108 F HA 0.554 5.081 4.527 -0.000 0.000 0.368 108 F C -0.317 175.352 175.800 -0.219 0.000 1.105 108 F CA -1.497 56.435 58.000 -0.114 0.000 1.153 108 F CB 0.143 39.153 39.000 0.017 0.000 1.362 108 F HN 0.427 nan 8.300 nan 0.000 0.511 109 I N 5.332 125.583 120.570 -0.532 0.000 2.308 109 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 109 I C -0.318 175.401 176.117 -0.664 0.000 1.078 109 I CA 0.039 60.962 61.300 -0.628 0.000 1.292 109 I CB 0.443 38.074 38.000 -0.615 0.000 1.423 109 I HN 0.462 nan 8.210 nan 0.000 0.493 110 D N 5.247 125.245 120.400 -0.670 0.000 2.671 110 D HA 0.464 5.104 4.640 -0.000 0.000 0.232 110 D C -0.883 175.378 176.300 -0.065 0.000 1.114 110 D CA -0.649 53.067 54.000 -0.473 0.000 0.858 110 D CB 1.146 41.289 40.800 -1.094 0.000 1.544 110 D HN 0.319 nan 8.370 nan 0.000 0.471 111 K N 1.619 122.033 120.400 0.023 0.000 3.585 111 K HA -0.158 4.162 4.320 -0.000 0.000 0.275 111 K C -0.967 175.720 176.600 0.145 0.000 1.026 111 K CA 0.759 57.064 56.287 0.029 0.000 0.800 111 K CB -1.775 30.722 32.500 -0.005 0.000 1.401 111 K HN 0.428 nan 8.250 nan 0.000 0.453 112 F N -2.663 117.246 119.950 -0.070 0.000 2.980 112 F HA 0.864 5.391 4.527 -0.000 0.000 0.335 112 F C -0.069 175.742 175.800 0.020 0.000 1.210 112 F CA -0.625 57.323 58.000 -0.086 0.000 0.986 112 F CB 1.809 40.612 39.000 -0.328 0.000 1.469 112 F HN -0.041 nan 8.300 nan 0.000 0.519 113 T N 0.812 115.428 114.554 0.103 0.000 3.087 113 T HA 0.289 4.639 4.350 -0.000 0.000 0.356 113 T C -3.342 171.500 174.700 0.236 0.000 1.822 113 T CA -0.837 61.254 62.100 -0.015 0.000 1.046 113 T CB 0.752 69.639 68.868 0.032 0.000 1.850 113 T HN 0.736 nan 8.240 nan 0.000 0.520 114 P HA 0.314 nan 4.420 nan 0.000 0.273 114 P C -2.522 174.423 177.300 -0.593 0.000 1.250 114 P CA -1.135 61.800 63.100 -0.274 0.000 0.793 114 P CB -0.339 31.277 31.700 -0.139 0.000 1.011 115 P HA 0.042 nan 4.420 nan 0.000 0.235 115 P C -0.694 175.854 177.300 -1.252 0.000 1.720 115 P CA 0.460 62.529 63.100 -1.719 0.000 1.003 115 P CB -0.471 29.718 31.700 -2.518 0.000 1.968 116 V N 1.461 121.009 119.914 -0.611 0.000 2.655 116 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 116 V C 0.035 175.914 176.094 -0.360 0.000 1.082 116 V CA -0.629 61.369 62.300 -0.503 0.000 0.899 116 V CB 2.519 33.865 31.823 -0.795 0.000 1.014 116 V HN 0.007 nan 8.190 nan 0.000 0.429 117 V N 3.184 122.998 119.914 -0.166 0.000 3.226 117 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 117 V C -1.209 174.783 176.094 -0.170 0.000 1.336 117 V CA -0.863 61.300 62.300 -0.228 0.000 1.066 117 V CB 3.006 34.642 31.823 -0.312 0.000 1.087 117 V HN 0.864 nan 8.190 nan 0.000 0.451 118 N N 0.593 119.161 118.700 -0.221 0.000 2.480 118 N HA 0.598 5.338 4.740 -0.000 0.000 0.289 118 N C -1.567 173.773 175.510 -0.284 0.000 1.073 118 N CA -0.112 52.828 53.050 -0.184 0.000 0.885 118 N CB 2.401 40.816 38.487 -0.120 0.000 1.421 118 N HN 0.358 nan 8.380 nan 0.000 0.503 119 V N 1.665 121.363 119.914 -0.360 0.000 2.513 119 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 119 V C 0.007 175.865 176.094 -0.393 0.000 1.035 119 V CA -0.251 61.709 62.300 -0.566 0.000 0.889 119 V CB 1.963 33.052 31.823 -1.223 0.000 0.988 119 V HN 0.574 nan 8.190 nan 0.000 0.440 120 T N 3.315 117.637 114.554 -0.387 0.000 3.031 120 T HA 0.332 4.682 4.350 -0.000 0.000 0.305 120 T C -1.029 173.559 174.700 -0.186 0.000 0.985 120 T CA -0.381 61.595 62.100 -0.206 0.000 1.008 120 T CB 0.743 69.550 68.868 -0.101 0.000 1.005 120 T HN 0.581 nan 8.240 nan 0.000 0.444 121 W N 3.705 125.000 121.300 -0.008 0.000 2.287 121 W HA 0.599 5.258 4.660 -0.000 0.000 0.313 121 W C -0.280 176.266 176.519 0.044 0.000 1.267 121 W CA -0.816 56.544 57.345 0.025 0.000 1.201 121 W CB 0.650 30.138 29.460 0.047 0.000 1.196 121 W HN 0.341 nan 8.180 nan 0.000 0.536 122 L N 4.567 126.014 121.223 0.374 0.000 2.372 122 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 122 L C 0.026 176.979 176.870 0.138 0.000 0.988 122 L CA -1.011 53.951 54.840 0.203 0.000 0.833 122 L CB 1.670 43.805 42.059 0.127 0.000 1.236 122 L HN 0.363 nan 8.230 nan 0.000 0.410 123 R N 5.088 125.591 120.500 0.006 0.000 2.522 123 R HA 0.287 4.627 4.340 -0.000 0.000 0.290 123 R C -0.585 175.594 176.300 -0.201 0.000 1.216 123 R CA -0.167 55.739 56.100 -0.323 0.000 1.250 123 R CB 0.001 30.102 30.300 -0.332 0.000 1.143 123 R HN 0.745 nan 8.270 nan 0.000 0.553 124 N N 3.132 121.743 118.700 -0.150 0.000 2.846 124 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 124 N C 0.572 176.076 175.510 -0.010 0.000 1.090 124 N CA 1.001 54.015 53.050 -0.059 0.000 0.674 124 N CB -1.367 37.078 38.487 -0.071 0.000 0.938 124 N HN 0.950 nan 8.380 nan 0.000 0.559 125 G N 0.072 108.884 108.800 0.020 0.000 2.609 125 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.235 125 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.235 125 G C 0.133 175.051 174.900 0.029 0.000 1.177 125 G CA 1.307 46.425 45.100 0.030 0.000 0.707 125 G HN 0.883 nan 8.290 nan 0.000 0.513 126 K N 2.507 122.918 120.400 0.018 0.000 2.401 126 K HA 0.482 4.802 4.320 -0.000 0.000 0.278 126 K C -2.440 174.190 176.600 0.051 0.000 1.018 126 K CA -0.934 55.369 56.287 0.027 0.000 0.981 126 K CB 1.538 34.048 32.500 0.016 0.000 0.933 126 K HN 0.319 nan 8.250 nan 0.000 0.477 127 P HA 0.084 nan 4.420 nan 0.000 0.281 127 P C -0.727 176.638 177.300 0.109 0.000 1.249 127 P CA -0.633 62.523 63.100 0.094 0.000 0.810 127 P CB 1.325 33.068 31.700 0.072 0.000 1.008 128 V N 2.270 122.282 119.914 0.164 0.000 2.483 128 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 128 V C 1.172 177.359 176.094 0.155 0.000 1.035 128 V CA 0.020 62.412 62.300 0.153 0.000 0.896 128 V CB 1.090 33.018 31.823 0.175 0.000 0.986 128 V HN 0.610 nan 8.190 nan 0.000 0.447 129 T N 1.346 115.968 114.554 0.114 0.000 2.987 129 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 129 T C 0.759 175.519 174.700 0.099 0.000 0.997 129 T CA 0.480 62.643 62.100 0.106 0.000 1.013 129 T CB 0.446 69.361 68.868 0.079 0.000 1.077 129 T HN 0.786 nan 8.240 nan 0.000 0.483 130 T N -0.548 114.056 114.554 0.083 0.000 2.927 130 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 130 T C 1.485 176.225 174.700 0.066 0.000 0.998 130 T CA 0.032 62.174 62.100 0.069 0.000 1.019 130 T CB 1.283 70.183 68.868 0.053 0.000 1.061 130 T HN 0.284 nan 8.240 nan 0.000 0.518 131 G N 0.002 108.836 108.800 0.056 0.000 2.228 131 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.270 131 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.270 131 G C 0.371 175.305 174.900 0.056 0.000 0.976 131 G CA 0.566 45.692 45.100 0.044 0.000 0.636 131 G HN 1.643 nan 8.290 nan 0.000 0.542 132 V N -1.149 118.824 119.914 0.097 0.000 3.385 132 V HA 0.892 5.012 4.120 -0.000 0.000 0.301 132 V C 0.391 176.577 176.094 0.153 0.000 1.082 132 V CA 0.422 62.813 62.300 0.153 0.000 1.085 132 V CB 1.573 33.570 31.823 0.289 0.000 1.152 132 V HN 1.781 nan 8.190 nan 0.000 0.465 133 S N 0.305 116.120 115.700 0.191 0.000 2.565 133 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 133 S C -1.000 173.616 174.600 0.027 0.000 1.153 133 S CA -0.412 57.871 58.200 0.139 0.000 0.835 133 S CB 1.929 65.241 63.200 0.187 0.000 1.122 133 S HN 1.414 nan 8.310 nan 0.000 0.462 134 E N -0.218 119.927 120.200 -0.093 0.000 2.445 134 E HA 0.655 5.005 4.350 -0.000 0.000 0.279 134 E C -1.051 175.457 176.600 -0.153 0.000 1.018 134 E CA -1.082 55.094 56.400 -0.373 0.000 0.816 134 E CB 1.401 30.546 29.700 -0.927 0.000 1.356 134 E HN 0.768 nan 8.360 nan 0.000 0.462 135 T N -1.780 112.668 114.554 -0.177 0.000 2.936 135 T HA 0.575 4.924 4.350 -0.000 0.000 0.282 135 T C 1.069 175.624 174.700 -0.242 0.000 1.003 135 T CA -0.193 61.858 62.100 -0.081 0.000 1.005 135 T CB 1.209 70.146 68.868 0.115 0.000 1.097 135 T HN 0.646 nan 8.240 nan 0.000 0.532 136 V N -1.592 118.158 119.914 -0.274 0.000 4.089 136 V HA 0.544 4.664 4.120 -0.000 0.000 0.267 136 V C -0.044 175.858 176.094 -0.320 0.000 0.997 136 V CA -0.897 61.227 62.300 -0.295 0.000 0.788 136 V CB -0.585 31.054 31.823 -0.307 0.000 1.175 136 V HN 0.723 nan 8.190 nan 0.000 0.383 137 F N 2.045 122.074 119.950 0.131 0.000 2.406 137 F HA 0.479 5.006 4.527 -0.000 0.000 0.358 137 F C 0.176 176.106 175.800 0.217 0.000 1.161 137 F CA -0.658 57.517 58.000 0.292 0.000 1.185 137 F CB 0.277 39.597 39.000 0.533 0.000 1.421 137 F HN 0.153 nan 8.300 nan 0.000 0.576 138 L N 6.132 127.447 121.223 0.154 0.000 2.462 138 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 138 L C -1.917 174.934 176.870 -0.031 0.000 1.166 138 L CA -1.501 53.386 54.840 0.079 0.000 0.880 138 L CB 0.145 42.285 42.059 0.135 0.000 1.142 138 L HN 0.273 nan 8.230 nan 0.000 0.473 139 P HA 0.237 nan 4.420 nan 0.000 0.276 139 P C -0.482 176.677 177.300 -0.235 0.000 1.230 139 P CA -0.352 62.567 63.100 -0.302 0.000 0.776 139 P CB 1.147 32.694 31.700 -0.256 0.000 0.888 140 R N 1.651 121.965 120.500 -0.310 0.000 2.700 140 R HA 0.238 4.578 4.340 -0.000 0.000 0.253 140 R C 1.595 177.717 176.300 -0.298 0.000 1.091 140 R CA -0.790 55.173 56.100 -0.229 0.000 1.104 140 R CB 0.726 30.904 30.300 -0.203 0.000 1.202 140 R HN 0.415 nan 8.270 nan 0.000 0.532 141 E N 1.205 121.260 120.200 -0.242 0.000 2.072 141 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 141 E C 0.838 177.158 176.600 -0.468 0.000 0.982 141 E CA 1.451 57.670 56.400 -0.302 0.000 0.803 141 E CB -0.172 29.431 29.700 -0.162 0.000 0.755 141 E HN 0.625 nan 8.360 nan 0.000 0.453 142 D N -0.936 119.304 120.400 -0.267 0.000 2.324 142 D HA -0.067 4.573 4.640 -0.000 0.000 0.235 142 D C -0.339 175.970 176.300 0.015 0.000 1.095 142 D CA 0.036 53.981 54.000 -0.091 0.000 0.871 142 D CB -0.514 40.284 40.800 -0.004 0.000 0.906 142 D HN 0.208 nan 8.370 nan 0.000 0.522 143 H N -2.612 116.374 119.070 -0.140 0.000 3.237 143 H HA -0.149 4.407 4.556 -0.000 0.000 0.231 143 H C 0.229 175.411 175.328 -0.243 0.000 1.148 143 H CA 0.813 56.742 56.048 -0.198 0.000 1.155 143 H CB -2.068 27.618 29.762 -0.127 0.000 1.210 143 H HN 0.267 nan 8.280 nan 0.000 0.317 144 L N -0.926 120.207 121.223 -0.150 0.000 2.946 144 L HA 0.519 4.859 4.340 -0.000 0.000 0.189 144 L C 0.531 177.198 176.870 -0.339 0.000 1.249 144 L CA -0.561 54.212 54.840 -0.111 0.000 1.098 144 L CB 0.213 42.226 42.059 -0.077 0.000 2.064 144 L HN -0.050 nan 8.230 nan 0.000 0.522 145 F N -0.985 118.606 119.950 -0.598 0.000 2.593 145 F HA 0.605 5.132 4.527 -0.000 0.000 0.320 145 F C -0.079 175.309 175.800 -0.687 0.000 1.060 145 F CA -0.650 56.922 58.000 -0.712 0.000 0.940 145 F CB 1.734 40.160 39.000 -0.957 0.000 1.268 145 F HN 0.147 nan 8.300 nan 0.000 0.475 146 R N 1.736 122.175 120.500 -0.102 0.000 2.686 146 R HA 0.683 5.023 4.340 -0.000 0.000 0.283 146 R C -1.610 174.705 176.300 0.026 0.000 0.978 146 R CA -0.795 55.300 56.100 -0.008 0.000 0.897 146 R CB 2.091 32.376 30.300 -0.026 0.000 1.192 146 R HN 0.782 nan 8.270 nan 0.000 0.457 147 K N 2.846 123.167 120.400 -0.132 0.000 2.532 147 K HA 0.446 4.766 4.320 -0.000 0.000 0.265 147 K C -1.823 174.554 176.600 -0.372 0.000 0.948 147 K CA -0.593 55.570 56.287 -0.206 0.000 0.842 147 K CB 1.332 33.744 32.500 -0.147 0.000 1.392 147 K HN 0.329 nan 8.250 nan 0.000 0.436 148 F N 1.410 121.322 119.950 -0.064 0.000 2.529 148 F HA 0.384 4.911 4.527 -0.000 0.000 0.320 148 F C -0.524 174.975 175.800 -0.503 0.000 1.118 148 F CA -0.586 57.288 58.000 -0.210 0.000 0.915 148 F CB 1.800 40.628 39.000 -0.286 0.000 1.161 148 F HN 0.474 nan 8.300 nan 0.000 0.445 149 H N 1.856 120.739 119.070 -0.312 0.000 2.547 149 H HA 0.509 5.065 4.556 -0.000 0.000 0.342 149 H C -1.436 173.859 175.328 -0.055 0.000 1.048 149 H CA -0.829 55.097 56.048 -0.203 0.000 1.204 149 H CB 1.170 30.847 29.762 -0.142 0.000 1.493 149 H HN 0.392 nan 8.280 nan 0.000 0.511 150 Y N 2.586 123.119 120.300 0.387 0.000 2.377 150 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 150 Y C -0.710 175.229 175.900 0.065 0.000 1.011 150 Y CA -1.207 57.028 58.100 0.225 0.000 1.093 150 Y CB 1.569 40.070 38.460 0.067 0.000 1.201 150 Y HN 0.413 nan 8.280 nan 0.000 0.455 151 L N 6.657 127.797 121.223 -0.138 0.000 2.485 151 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 151 L C -2.930 173.737 176.870 -0.339 0.000 0.998 151 L CA -2.564 51.969 54.840 -0.511 0.000 0.883 151 L CB 1.211 42.339 42.059 -1.551 0.000 1.196 151 L HN 0.272 nan 8.230 nan 0.000 0.443 152 P HA 0.355 nan 4.420 nan 0.000 0.270 152 P C -1.074 176.268 177.300 0.071 0.000 1.223 152 P CA 0.215 63.300 63.100 -0.026 0.000 0.785 152 P CB 0.796 32.465 31.700 -0.052 0.000 0.923 153 F N -1.485 118.313 119.950 -0.254 0.000 2.829 153 F HA 0.448 4.975 4.527 -0.000 0.000 0.319 153 F C -2.437 173.276 175.800 -0.145 0.000 1.153 153 F CA -1.511 56.363 58.000 -0.210 0.000 0.912 153 F CB -0.037 38.756 39.000 -0.345 0.000 1.292 153 F HN 0.012 nan 8.300 nan 0.000 0.447 154 L N 3.707 124.847 121.223 -0.139 0.000 2.260 154 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 154 L C -2.308 174.448 176.870 -0.190 0.000 1.057 154 L CA -1.474 53.217 54.840 -0.248 0.000 0.811 154 L CB 1.003 43.014 42.059 -0.079 0.000 1.184 154 L HN 0.414 nan 8.230 nan 0.000 0.429 155 P HA 0.187 nan 4.420 nan 0.000 0.268 155 P C -0.809 176.449 177.300 -0.069 0.000 1.205 155 P CA -0.030 63.043 63.100 -0.046 0.000 0.771 155 P CB 1.124 32.776 31.700 -0.081 0.000 0.858 156 S N 0.259 115.989 115.700 0.051 0.000 2.611 156 S HA 0.419 4.888 4.470 -0.000 0.000 0.268 156 S C 0.760 175.337 174.600 -0.038 0.000 1.156 156 S CA -0.037 58.083 58.200 -0.132 0.000 0.817 156 S CB 0.454 63.666 63.200 0.020 0.000 1.122 156 S HN 0.469 nan 8.310 nan 0.000 0.466 157 T N -0.240 114.276 114.554 -0.063 0.000 3.044 157 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 157 T C 1.496 176.241 174.700 0.075 0.000 1.073 157 T CA 0.871 63.022 62.100 0.085 0.000 1.125 157 T CB -0.525 68.405 68.868 0.103 0.000 0.908 157 T HN 0.772 nan 8.240 nan 0.000 0.480 158 E N 2.725 122.951 120.200 0.045 0.000 2.021 158 E HA -0.174 4.175 4.350 -0.000 0.000 0.200 158 E C 0.306 176.930 176.600 0.039 0.000 1.015 158 E CA 1.499 57.921 56.400 0.037 0.000 0.824 158 E CB -0.784 28.931 29.700 0.025 0.000 0.762 158 E HN 0.739 nan 8.360 nan 0.000 0.454 159 D N 0.571 121.001 120.400 0.050 0.000 2.385 159 D HA 0.427 5.067 4.640 -0.000 0.000 0.254 159 D C -0.046 176.265 176.300 0.018 0.000 1.053 159 D CA -0.716 53.275 54.000 -0.014 0.000 0.992 159 D CB 1.859 42.603 40.800 -0.095 0.000 1.145 159 D HN 0.237 nan 8.370 nan 0.000 0.523 160 V N -3.580 116.260 119.914 -0.123 0.000 3.141 160 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 160 V C -1.465 174.452 176.094 -0.296 0.000 1.157 160 V CA -0.947 61.334 62.300 -0.030 0.000 1.041 160 V CB 1.248 33.087 31.823 0.027 0.000 1.071 160 V HN 0.647 nan 8.190 nan 0.000 0.441 161 Y N -1.075 119.253 120.300 0.046 0.000 2.605 161 Y HA 0.820 5.370 4.550 -0.000 0.000 0.343 161 Y C -0.556 175.375 175.900 0.052 0.000 1.036 161 Y CA -0.848 57.290 58.100 0.064 0.000 1.065 161 Y CB 2.186 40.655 38.460 0.016 0.000 1.288 161 Y HN 0.741 nan 8.280 nan 0.000 0.481 162 D N 0.185 120.796 120.400 0.352 0.000 2.859 162 D HA 0.272 4.911 4.640 -0.000 0.000 0.223 162 D C -1.621 174.797 176.300 0.196 0.000 1.218 162 D CA -0.293 53.857 54.000 0.250 0.000 0.850 162 D CB 2.749 43.663 40.800 0.191 0.000 1.656 162 D HN 0.541 nan 8.370 nan 0.000 0.484 163 c N 2.090 120.684 118.600 -0.010 0.000 2.303 163 c HA 0.566 5.136 4.570 -0.000 0.000 0.326 163 c C 0.038 173.970 174.090 -0.264 0.000 1.285 163 c CA -0.513 55.584 56.329 -0.388 0.000 1.675 163 c CB 0.053 42.216 42.510 -0.578 0.000 2.289 163 c HN 0.580 nan 8.230 nan 0.000 0.512 164 R N 4.938 125.256 120.500 -0.303 0.000 2.310 164 R HA 0.594 4.934 4.340 -0.000 0.000 0.316 164 R C -0.644 175.486 176.300 -0.283 0.000 1.004 164 R CA -0.317 55.654 56.100 -0.215 0.000 0.900 164 R CB 1.007 31.228 30.300 -0.132 0.000 1.152 164 R HN 0.790 nan 8.270 nan 0.000 0.513 165 V N 0.603 120.348 119.914 -0.281 0.000 2.532 165 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 165 V C -0.450 175.509 176.094 -0.223 0.000 1.041 165 V CA -0.633 61.474 62.300 -0.322 0.000 0.926 165 V CB 1.676 33.270 31.823 -0.383 0.000 0.992 165 V HN 0.691 nan 8.190 nan 0.000 0.457 166 E N 3.333 123.406 120.200 -0.211 0.000 2.246 166 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 166 E C -1.867 174.672 176.600 -0.101 0.000 0.880 166 E CA -0.476 55.851 56.400 -0.122 0.000 0.762 166 E CB 1.805 31.451 29.700 -0.089 0.000 1.180 166 E HN 1.089 nan 8.360 nan 0.000 0.416 167 H N 3.708 122.666 119.070 -0.186 0.000 2.930 167 H HA 0.198 4.754 4.556 -0.000 0.000 0.371 167 H C -0.330 174.990 175.328 -0.014 0.000 1.169 167 H CA -0.681 55.233 56.048 -0.225 0.000 1.157 167 H CB 0.988 30.609 29.762 -0.235 0.000 1.789 167 H HN 0.512 nan 8.280 nan 0.000 0.547 168 W N 3.414 124.345 121.300 -0.616 0.000 3.227 168 W HA 0.150 4.810 4.660 -0.000 0.000 0.353 168 W C 0.773 177.027 176.519 -0.441 0.000 1.155 168 W CA 0.695 57.763 57.345 -0.461 0.000 1.783 168 W CB -0.951 28.266 29.460 -0.405 0.000 0.899 168 W HN 0.792 nan 8.180 nan 0.000 0.750 169 G N -0.740 107.979 108.800 -0.134 0.000 3.934 169 G HA2 0.157 4.117 3.960 -0.000 0.000 0.212 169 G HA3 0.157 4.117 3.960 -0.000 0.000 0.212 169 G C -0.810 174.107 174.900 0.028 0.000 1.126 169 G CA -0.259 44.827 45.100 -0.024 0.000 0.877 169 G HN -0.012 nan 8.290 nan 0.000 0.556 170 L N 3.225 124.465 121.223 0.028 0.000 2.276 170 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 170 L C 1.378 178.258 176.870 0.016 0.000 1.024 170 L CA -0.852 54.003 54.840 0.025 0.000 0.826 170 L CB 1.193 43.266 42.059 0.023 0.000 1.211 170 L HN 0.275 nan 8.230 nan 0.000 0.422 171 D N 2.370 122.775 120.400 0.008 0.000 2.092 171 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 171 D C -0.065 176.237 176.300 0.003 0.000 0.994 171 D CA 1.281 55.284 54.000 0.005 0.000 0.828 171 D CB 0.105 40.905 40.800 -0.000 0.000 0.963 171 D HN 0.512 nan 8.370 nan 0.000 0.450 172 E N 0.373 120.571 120.200 -0.002 0.000 2.227 172 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 172 E C -2.794 173.797 176.600 -0.015 0.000 0.907 172 E CA -3.094 53.302 56.400 -0.006 0.000 0.786 172 E CB 0.568 30.263 29.700 -0.008 0.000 1.191 172 E HN -0.125 nan 8.360 nan 0.000 0.411 173 P HA -0.080 nan 4.420 nan 0.000 0.261 173 P C -0.798 176.473 177.300 -0.049 0.000 1.173 173 P CA -0.170 62.906 63.100 -0.040 0.000 0.760 173 P CB 0.218 31.895 31.700 -0.039 0.000 0.783 174 L N 5.460 126.639 121.223 -0.073 0.000 2.367 174 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 174 L C -0.679 176.142 176.870 -0.082 0.000 1.129 174 L CA 0.201 54.995 54.840 -0.077 0.000 0.839 174 L CB -0.055 41.940 42.059 -0.106 0.000 1.133 174 L HN 0.262 nan 8.230 nan 0.000 0.453 175 L N 5.653 126.847 121.223 -0.049 0.000 2.406 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 175 L C -0.998 175.879 176.870 0.011 0.000 0.980 175 L CA -0.638 54.186 54.840 -0.027 0.000 0.831 175 L CB 1.639 43.696 42.059 -0.003 0.000 1.253 175 L HN 0.616 nan 8.230 nan 0.000 0.406 176 K N 2.725 123.137 120.400 0.019 0.000 2.207 176 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 176 K C -0.973 175.738 176.600 0.186 0.000 0.941 176 K CA -0.716 55.621 56.287 0.083 0.000 0.825 176 K CB 2.178 34.702 32.500 0.041 0.000 1.119 176 K HN 0.566 nan 8.250 nan 0.000 0.430 177 H N -0.031 119.114 119.070 0.125 0.000 2.616 177 H HA 0.582 5.137 4.556 -0.000 0.000 0.353 177 H C -1.543 173.953 175.328 0.280 0.000 1.170 177 H CA -0.413 55.742 56.048 0.178 0.000 1.212 177 H CB 1.279 31.102 29.762 0.100 0.000 1.653 177 H HN 0.630 nan 8.280 nan 0.000 0.537 178 W N 3.688 124.770 121.300 -0.362 0.000 3.624 178 W HA 0.363 5.023 4.660 -0.000 0.000 0.312 178 W C -1.839 174.578 176.519 -0.171 0.000 1.203 178 W CA -0.524 56.751 57.345 -0.117 0.000 1.225 178 W CB 1.352 30.809 29.460 -0.005 0.000 1.321 178 W HN 0.685 nan 8.180 nan 0.000 0.506 179 E N 4.828 124.396 120.200 -1.054 0.000 2.308 179 E HA 0.319 4.668 4.350 -0.000 0.000 0.275 179 E C -0.895 174.832 176.600 -1.456 0.000 0.890 179 E CA -1.248 54.630 56.400 -0.869 0.000 0.754 179 E CB 0.724 30.274 29.700 -0.251 0.000 1.207 179 E HN 0.324 nan 8.360 nan 0.000 0.426 180 F N 3.187 122.360 119.950 -1.296 0.000 2.060 180 F HA -0.005 4.522 4.527 -0.000 0.000 0.284 180 F C -0.488 175.071 175.800 -0.401 0.000 1.129 180 F CA 1.295 58.913 58.000 -0.637 0.000 0.715 180 F CB -0.553 38.409 39.000 -0.063 0.000 0.733 180 F HN 0.544 nan 8.300 nan 0.000 0.487 181 D N 1.936 121.908 120.400 -0.714 0.000 3.064 181 D HA 0.559 5.199 4.640 -0.000 0.000 0.288 181 D C -1.955 174.195 176.300 -0.249 0.000 1.140 181 D CA 0.075 53.783 54.000 -0.486 0.000 0.725 181 D CB 1.095 41.664 40.800 -0.385 0.000 1.295 181 D HN 0.572 nan 8.370 nan 0.000 0.448 182 A N 1.432 124.188 122.820 -0.108 0.000 2.583 182 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 182 A C -2.547 175.048 177.584 0.018 0.000 1.055 182 A CA -0.825 51.230 52.037 0.029 0.000 0.714 182 A CB 0.734 19.837 19.000 0.172 0.000 1.277 182 A HN 0.441 nan 8.150 nan 0.000 0.406 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 63.119 63.100 0.032 0.000 0.800 183 P CB 0.000 31.725 31.700 0.042 0.000 0.726