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 2wbj_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQPK REcHFFNGTE RVRFLDRYFY NQEESVRFDS DVGEFRAVTE DATA SEQUENCE LGRPDAEYWN SQKDILEQAR AAVDTYcRHN YGVVESFTVQ RRVQPKVTVY DATA SEQUENCE PSKTQPXXHH NLLVcSVSGF YPGSIEVRWF LNGQEEKAGM VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPXXXXXYT cQVEHPSVTS PLTVEW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.688 174.700 -0.020 0.000 1.109 3 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 4 R N 2.736 123.227 120.500 -0.015 0.000 2.679 4 R HA 0.328 4.668 4.340 0.000 0.000 0.268 4 R C -2.284 173.980 176.300 -0.060 0.000 1.044 4 R CA -0.945 55.146 56.100 -0.014 0.000 1.105 4 R CB 0.177 30.483 30.300 0.010 0.000 0.989 4 R HN 0.374 nan 8.270 nan 0.000 0.447 5 P HA 0.066 nan 4.420 nan 0.000 0.268 5 P C -0.814 176.228 177.300 -0.430 0.000 1.205 5 P CA 0.159 63.114 63.100 -0.243 0.000 0.771 5 P CB 0.760 32.339 31.700 -0.203 0.000 0.858 6 R N 1.925 122.071 120.500 -0.590 0.000 2.778 6 R HA 0.656 4.996 4.340 0.000 0.000 0.277 6 R C -0.588 175.236 176.300 -0.792 0.000 0.977 6 R CA -0.636 55.160 56.100 -0.508 0.000 0.950 6 R CB 1.011 31.189 30.300 -0.204 0.000 1.165 6 R HN 0.422 nan 8.270 nan 0.000 0.474 7 F N 1.188 121.162 119.950 0.040 0.000 2.561 7 F HA 0.488 5.015 4.527 0.000 0.000 0.313 7 F C -0.420 175.431 175.800 0.085 0.000 1.126 7 F CA -0.962 57.070 58.000 0.053 0.000 0.918 7 F CB 1.719 40.808 39.000 0.147 0.000 1.199 7 F HN 0.174 nan 8.300 nan 0.000 0.444 8 L N 3.686 125.030 121.223 0.202 0.000 2.388 8 L HA 0.621 4.961 4.340 0.000 0.000 0.264 8 L C -1.969 175.133 176.870 0.387 0.000 0.998 8 L CA -0.729 54.242 54.840 0.217 0.000 0.817 8 L CB 2.558 44.667 42.059 0.083 0.000 1.338 8 L HN 0.786 nan 8.230 nan 0.000 0.414 9 W N 6.239 127.651 121.300 0.187 0.000 2.728 9 W HA 0.437 5.097 4.660 0.000 0.000 0.324 9 W C -1.774 174.890 176.519 0.241 0.000 1.012 9 W CA -0.480 57.024 57.345 0.265 0.000 1.279 9 W CB 1.727 31.353 29.460 0.276 0.000 1.289 9 W HN 0.586 nan 8.180 nan 0.000 0.418 10 Q N 6.505 126.219 119.800 -0.144 0.000 2.394 10 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 10 Q C -2.302 173.540 176.000 -0.263 0.000 1.021 10 Q CA -1.851 53.868 55.803 -0.140 0.000 0.805 10 Q CB 2.230 30.941 28.738 -0.044 0.000 1.226 10 Q HN 0.080 nan 8.270 nan 0.000 0.476 11 P HA 0.117 nan 4.420 nan 0.000 0.281 11 P C -1.025 176.178 177.300 -0.162 0.000 1.252 11 P CA -0.297 62.610 63.100 -0.322 0.000 0.778 11 P CB 0.773 32.375 31.700 -0.164 0.000 0.895 12 K N 3.348 123.658 120.400 -0.151 0.000 2.413 12 K HA 0.463 4.783 4.320 0.000 0.000 0.257 12 K C -0.439 176.088 176.600 -0.121 0.000 0.946 12 K CA -0.710 55.541 56.287 -0.060 0.000 0.823 12 K CB 1.722 34.255 32.500 0.055 0.000 1.109 12 K HN 0.178 nan 8.250 nan 0.000 0.427 13 R N 2.669 123.138 120.500 -0.051 0.000 2.247 13 R HA 0.130 4.470 4.340 0.000 0.000 0.329 13 R C -0.690 175.671 176.300 0.103 0.000 1.014 13 R CA -0.422 55.674 56.100 -0.006 0.000 0.907 13 R CB 0.745 31.106 30.300 0.101 0.000 1.146 13 R HN 0.587 nan 8.270 nan 0.000 0.499 14 E N 1.922 122.119 120.200 -0.005 0.000 2.195 14 E HA 0.488 4.838 4.350 0.000 0.000 0.271 14 E C -0.784 175.859 176.600 0.071 0.000 0.923 14 E CA -0.931 55.476 56.400 0.011 0.000 0.790 14 E CB 1.784 31.451 29.700 -0.055 0.000 1.155 14 E HN 0.313 nan 8.360 nan 0.000 0.402 15 c N 2.466 121.058 118.600 -0.014 0.000 2.379 15 c HA 0.393 4.963 4.570 0.000 0.000 0.323 15 c C -0.334 173.463 174.090 -0.489 0.000 1.262 15 c CA -0.689 55.542 56.329 -0.163 0.000 1.581 15 c CB 0.008 42.369 42.510 -0.249 0.000 2.221 15 c HN 0.710 nan 8.230 nan 0.000 0.497 16 H N 2.131 120.938 119.070 -0.437 0.000 2.551 16 H HA 0.370 4.926 4.556 0.000 0.000 0.321 16 H C -1.051 173.857 175.328 -0.699 0.000 1.028 16 H CA -0.072 55.701 56.048 -0.459 0.000 1.215 16 H CB 0.982 30.564 29.762 -0.298 0.000 1.414 16 H HN 0.517 nan 8.280 nan 0.000 0.480 17 F N 3.253 123.033 119.950 -0.283 0.000 2.420 17 F HA 0.321 4.848 4.527 0.000 0.000 0.342 17 F C -0.157 175.395 175.800 -0.413 0.000 1.113 17 F CA -0.598 57.269 58.000 -0.222 0.000 1.059 17 F CB 0.780 39.746 39.000 -0.057 0.000 1.128 17 F HN 0.330 nan 8.300 nan 0.000 0.475 18 F N 1.228 121.286 119.950 0.178 0.000 2.532 18 F HA 0.323 4.850 4.527 0.000 0.000 0.321 18 F C 0.534 176.377 175.800 0.072 0.000 1.089 18 F CA -1.495 56.569 58.000 0.105 0.000 0.926 18 F CB 1.333 40.368 39.000 0.058 0.000 1.168 18 F HN 0.519 nan 8.300 nan 0.000 0.459 19 N N 2.003 120.841 118.700 0.229 0.000 2.705 19 N HA -0.181 4.559 4.740 0.000 0.000 0.255 19 N C 0.435 175.993 175.510 0.079 0.000 1.008 19 N CA 1.282 54.410 53.050 0.130 0.000 0.742 19 N CB -0.797 37.757 38.487 0.111 0.000 0.906 19 N HN 1.253 nan 8.380 nan 0.000 0.541 20 G N -0.451 108.388 108.800 0.064 0.000 2.609 20 G HA2 -0.361 3.599 3.960 0.000 0.000 0.288 20 G HA3 -0.361 3.599 3.960 0.000 0.000 0.288 20 G C 0.680 175.479 174.900 -0.168 0.000 1.211 20 G CA 1.265 46.346 45.100 -0.030 0.000 0.963 20 G HN 1.552 nan 8.290 nan 0.000 0.541 21 T N -1.818 112.621 114.554 -0.192 0.000 3.091 21 T HA 0.522 4.872 4.350 0.000 0.000 0.277 21 T C 1.413 176.123 174.700 0.017 0.000 0.996 21 T CA 1.233 63.245 62.100 -0.146 0.000 0.897 21 T CB 1.206 69.887 68.868 -0.311 0.000 1.109 21 T HN 0.482 nan 8.240 nan 0.000 0.534 22 E N 1.995 122.217 120.200 0.037 0.000 2.110 22 E HA 0.039 4.389 4.350 0.000 0.000 0.193 22 E C 1.008 177.652 176.600 0.073 0.000 0.988 22 E CA 0.832 57.260 56.400 0.046 0.000 0.804 22 E CB 0.165 29.890 29.700 0.041 0.000 0.745 22 E HN 0.549 nan 8.360 nan 0.000 0.458 23 R N -0.370 120.214 120.500 0.140 0.000 2.561 23 R HA 0.474 4.814 4.340 0.000 0.000 0.297 23 R C -1.751 174.735 176.300 0.309 0.000 0.969 23 R CA -0.578 55.620 56.100 0.163 0.000 0.879 23 R CB 1.592 31.931 30.300 0.066 0.000 1.178 23 R HN -0.068 nan 8.270 nan 0.000 0.445 24 V N 4.368 124.405 119.914 0.205 0.000 2.709 24 V HA 0.547 4.668 4.120 0.000 0.000 0.308 24 V C -0.502 175.684 176.094 0.153 0.000 1.062 24 V CA -0.900 61.478 62.300 0.131 0.000 0.901 24 V CB 1.929 33.754 31.823 0.003 0.000 1.003 24 V HN 0.708 nan 8.190 nan 0.000 0.425 25 R N 3.263 123.871 120.500 0.181 0.000 2.439 25 R HA 0.537 4.877 4.340 0.000 0.000 0.310 25 R C -1.938 174.481 176.300 0.198 0.000 0.955 25 R CA -0.516 55.689 56.100 0.176 0.000 0.853 25 R CB 1.577 31.988 30.300 0.186 0.000 1.171 25 R HN 0.664 nan 8.270 nan 0.000 0.449 26 F N 6.211 126.195 119.950 0.056 0.000 2.427 26 F HA 0.429 4.956 4.527 0.000 0.000 0.346 26 F C -1.466 174.394 175.800 0.100 0.000 1.120 26 F CA -0.851 57.212 58.000 0.106 0.000 1.033 26 F CB 0.857 39.946 39.000 0.149 0.000 1.126 26 F HN 0.221 nan 8.300 nan 0.000 0.462 27 L N 5.463 126.334 121.223 -0.587 0.000 2.329 27 L HA 0.370 4.710 4.340 0.000 0.000 0.279 27 L C -0.892 175.455 176.870 -0.872 0.000 1.014 27 L CA -0.499 53.998 54.840 -0.572 0.000 0.814 27 L CB 1.467 43.405 42.059 -0.201 0.000 1.257 27 L HN 0.594 nan 8.230 nan 0.000 0.424 28 D N 3.585 123.630 120.400 -0.591 0.000 2.414 28 D HA 0.400 5.040 4.640 0.000 0.000 0.232 28 D C -0.471 175.693 176.300 -0.226 0.000 1.070 28 D CA -0.325 53.460 54.000 -0.359 0.000 0.839 28 D CB 1.025 41.790 40.800 -0.059 0.000 1.079 28 D HN 0.396 nan 8.370 nan 0.000 0.521 29 R N 3.177 123.454 120.500 -0.372 0.000 2.561 29 R HA 0.451 4.791 4.340 0.000 0.000 0.297 29 R C -1.018 174.926 176.300 -0.593 0.000 0.969 29 R CA -0.775 55.123 56.100 -0.337 0.000 0.879 29 R CB 1.842 32.079 30.300 -0.105 0.000 1.178 29 R HN 0.341 nan 8.270 nan 0.000 0.445 30 Y N 2.073 122.095 120.300 -0.463 0.000 2.376 30 Y HA 0.457 5.008 4.550 0.000 0.000 0.340 30 Y C -0.683 174.786 175.900 -0.718 0.000 0.965 30 Y CA -0.766 57.033 58.100 -0.502 0.000 1.078 30 Y CB 1.576 39.886 38.460 -0.250 0.000 1.193 30 Y HN 0.413 nan 8.280 nan 0.000 0.452 31 F N 3.071 122.892 119.950 -0.215 0.000 2.496 31 F HA 0.279 4.806 4.527 0.000 0.000 0.341 31 F C -0.852 175.013 175.800 0.109 0.000 1.134 31 F CA -1.186 56.799 58.000 -0.026 0.000 0.968 31 F CB 0.895 39.863 39.000 -0.054 0.000 1.205 31 F HN 0.388 nan 8.300 nan 0.000 0.436 32 Y N 5.737 126.236 120.300 0.331 0.000 2.327 32 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 32 Y C 0.827 176.910 175.900 0.305 0.000 1.035 32 Y CA -0.540 57.822 58.100 0.437 0.000 1.165 32 Y CB 0.121 38.855 38.460 0.457 0.000 1.181 32 Y HN 0.775 nan 8.280 nan 0.000 0.494 33 N N 2.519 120.985 118.700 -0.390 0.000 1.194 33 N HA -0.408 4.332 4.740 0.000 0.000 0.131 33 N C 0.965 176.469 175.510 -0.010 0.000 0.688 33 N CA 1.864 54.776 53.050 -0.231 0.000 0.927 33 N CB -0.692 37.605 38.487 -0.317 0.000 1.224 33 N HN 0.862 nan 8.380 nan 0.000 0.529 34 Q N 1.395 121.203 119.800 0.014 0.000 2.376 34 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 34 Q C -0.138 175.969 176.000 0.177 0.000 0.921 34 Q CA 0.207 56.046 55.803 0.059 0.000 0.911 34 Q CB 0.263 29.011 28.738 0.017 0.000 1.032 34 Q HN 0.427 nan 8.270 nan 0.000 0.510 35 E N 1.592 121.907 120.200 0.192 0.000 2.259 35 E HA 0.023 4.373 4.350 0.000 0.000 0.281 35 E C -0.861 175.907 176.600 0.280 0.000 1.037 35 E CA -0.116 56.419 56.400 0.226 0.000 0.854 35 E CB 0.749 30.554 29.700 0.176 0.000 1.051 35 E HN 0.091 nan 8.360 nan 0.000 0.409 36 E N 1.989 122.335 120.200 0.243 0.000 2.415 36 E HA -0.038 4.312 4.350 0.000 0.000 0.262 36 E C 0.158 176.748 176.600 -0.017 0.000 1.038 36 E CA 0.503 56.837 56.400 -0.110 0.000 0.921 36 E CB 0.658 30.237 29.700 -0.203 0.000 0.950 36 E HN 0.607 nan 8.360 nan 0.000 0.438 37 S N 2.651 118.322 115.700 -0.047 0.000 3.056 37 S HA 0.160 4.631 4.470 0.000 0.000 0.255 37 S C 0.066 174.708 174.600 0.070 0.000 1.079 37 S CA -0.115 58.125 58.200 0.068 0.000 0.810 37 S CB 0.925 64.223 63.200 0.164 0.000 0.810 37 S HN 0.333 nan 8.310 nan 0.000 0.477 38 V N 2.768 122.748 119.914 0.111 0.000 2.888 38 V HA 0.792 4.912 4.120 0.000 0.000 0.309 38 V C -1.887 174.395 176.094 0.314 0.000 1.114 38 V CA -0.858 61.575 62.300 0.222 0.000 0.940 38 V CB 2.167 34.145 31.823 0.259 0.000 1.021 38 V HN 0.794 nan 8.190 nan 0.000 0.426 39 R N 4.952 125.648 120.500 0.326 0.000 2.651 39 R HA 0.477 4.817 4.340 0.000 0.000 0.278 39 R C -2.371 174.114 176.300 0.309 0.000 1.010 39 R CA -0.582 55.679 56.100 0.268 0.000 0.896 39 R CB 1.958 32.280 30.300 0.036 0.000 1.211 39 R HN 0.666 nan 8.270 nan 0.000 0.456 40 F N 2.642 122.601 119.950 0.014 0.000 2.404 40 F HA 0.368 4.895 4.527 0.000 0.000 0.339 40 F C -0.753 174.907 175.800 -0.233 0.000 1.105 40 F CA -0.238 57.565 58.000 -0.328 0.000 1.087 40 F CB 1.435 39.997 39.000 -0.730 0.000 1.143 40 F HN 0.611 nan 8.300 nan 0.000 0.491 41 D N 3.284 123.089 120.400 -0.990 0.000 2.620 41 D HA 0.116 4.756 4.640 0.000 0.000 0.252 41 D C 0.688 176.464 176.300 -0.874 0.000 1.207 41 D CA -0.074 53.524 54.000 -0.670 0.000 0.884 41 D CB 1.974 42.547 40.800 -0.378 0.000 1.262 41 D HN 0.575 nan 8.370 nan 0.000 0.552 42 S N 2.876 118.296 115.700 -0.467 0.000 2.402 42 S HA -0.200 4.270 4.470 0.000 0.000 0.233 42 S C 1.037 175.531 174.600 -0.176 0.000 1.030 42 S CA 1.193 59.285 58.200 -0.180 0.000 1.003 42 S CB -0.003 63.291 63.200 0.157 0.000 0.813 42 S HN 0.465 nan 8.310 nan 0.000 0.477 43 D N 0.293 120.582 120.400 -0.184 0.000 2.347 43 D HA 0.138 4.778 4.640 0.000 0.000 0.213 43 D C 1.749 177.955 176.300 -0.157 0.000 0.985 43 D CA 0.470 54.387 54.000 -0.137 0.000 0.879 43 D CB 0.419 41.148 40.800 -0.118 0.000 0.919 43 D HN 0.423 nan 8.370 nan 0.000 0.526 44 V N -0.737 119.031 119.914 -0.243 0.000 2.581 44 V HA 0.245 4.366 4.120 0.000 0.000 0.240 44 V C 1.972 177.961 176.094 -0.175 0.000 1.054 44 V CA 1.175 63.355 62.300 -0.201 0.000 1.076 44 V CB 0.263 31.957 31.823 -0.215 0.000 0.748 44 V HN 0.309 nan 8.190 nan 0.000 0.474 45 G N 0.821 109.444 108.800 -0.296 0.000 2.238 45 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 45 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 45 G C 0.208 175.203 174.900 0.158 0.000 0.996 45 G CA 0.318 45.380 45.100 -0.062 0.000 0.632 45 G HN 0.691 nan 8.290 nan 0.000 0.503 46 E N -0.566 119.670 120.200 0.059 0.000 2.446 46 E HA 0.736 5.086 4.350 0.000 0.000 0.267 46 E C -0.949 175.767 176.600 0.193 0.000 0.955 46 E CA -1.390 55.172 56.400 0.270 0.000 0.842 46 E CB 0.788 30.637 29.700 0.248 0.000 1.504 46 E HN 0.066 nan 8.360 nan 0.000 0.438 47 F N 0.734 120.928 119.950 0.406 0.000 2.429 47 F HA 0.364 4.891 4.527 0.000 0.000 0.348 47 F C 0.819 176.735 175.800 0.193 0.000 1.109 47 F CA -0.246 57.967 58.000 0.356 0.000 1.232 47 F CB 0.818 40.071 39.000 0.421 0.000 1.157 47 F HN 0.081 nan 8.300 nan 0.000 0.564 48 R N 1.814 122.503 120.500 0.315 0.000 2.670 48 R HA 0.645 4.985 4.340 0.000 0.000 0.289 48 R C -0.724 175.684 176.300 0.180 0.000 0.965 48 R CA -1.135 55.079 56.100 0.189 0.000 0.899 48 R CB 1.862 32.217 30.300 0.092 0.000 1.173 48 R HN 0.706 nan 8.270 nan 0.000 0.456 49 A N 1.672 124.565 122.820 0.121 0.000 2.440 49 A HA 0.255 4.575 4.320 0.000 0.000 0.251 49 A C 1.188 178.809 177.584 0.062 0.000 1.089 49 A CA -0.305 51.780 52.037 0.081 0.000 0.779 49 A CB 0.402 19.428 19.000 0.043 0.000 1.022 49 A HN 0.662 nan 8.150 nan 0.000 0.492 50 V N 0.225 120.171 119.914 0.054 0.000 3.570 50 V HA 0.255 4.376 4.120 0.000 0.000 0.257 50 V C 0.668 176.787 176.094 0.041 0.000 1.272 50 V CA 1.330 63.653 62.300 0.040 0.000 1.079 50 V CB -0.721 31.118 31.823 0.027 0.000 0.829 50 V HN 1.087 nan 8.190 nan 0.000 0.454 51 T N -3.805 110.777 114.554 0.046 0.000 2.916 51 T HA 0.494 4.844 4.350 0.000 0.000 0.292 51 T C 0.495 175.214 174.700 0.032 0.000 1.064 51 T CA -0.347 61.781 62.100 0.048 0.000 1.011 51 T CB 2.132 71.043 68.868 0.071 0.000 1.152 51 T HN 0.029 nan 8.240 nan 0.000 0.510 52 E N -0.097 120.118 120.200 0.025 0.000 2.265 52 E HA -0.064 4.286 4.350 0.000 0.000 0.196 52 E C 1.760 178.352 176.600 -0.013 0.000 0.996 52 E CA 0.572 56.975 56.400 0.005 0.000 0.832 52 E CB -0.257 29.445 29.700 0.004 0.000 0.756 52 E HN 0.600 nan 8.360 nan 0.000 0.491 53 L N 0.094 121.317 121.223 0.000 0.000 2.046 53 L HA -0.076 4.264 4.340 0.000 0.000 0.208 53 L C 2.117 178.957 176.870 -0.051 0.000 1.077 53 L CA 1.945 56.768 54.840 -0.029 0.000 0.747 53 L CB -0.477 41.584 42.059 0.003 0.000 0.896 53 L HN 0.129 nan 8.230 nan 0.000 0.432 54 G N -1.924 106.868 108.800 -0.013 0.000 2.920 54 G HA2 -0.152 3.808 3.960 0.000 0.000 0.208 54 G HA3 -0.152 3.808 3.960 0.000 0.000 0.208 54 G C 1.620 176.469 174.900 -0.084 0.000 1.159 54 G CA 0.254 45.334 45.100 -0.032 0.000 0.784 54 G HN 0.247 nan 8.290 nan 0.000 0.535 55 R N 0.899 121.359 120.500 -0.067 0.000 2.080 55 R HA -0.072 4.268 4.340 0.000 0.000 0.236 55 R C 0.115 176.344 176.300 -0.118 0.000 1.137 55 R CA 2.005 58.067 56.100 -0.065 0.000 0.943 55 R CB -0.566 29.708 30.300 -0.044 0.000 0.846 55 R HN 0.300 nan 8.270 nan 0.000 0.431 56 P HA -0.117 nan 4.420 nan 0.000 0.218 56 P C 0.098 177.217 177.300 -0.302 0.000 1.149 56 P CA 1.306 64.290 63.100 -0.193 0.000 0.817 56 P CB 0.036 31.613 31.700 -0.206 0.000 0.785 57 D N 0.316 120.449 120.400 -0.444 0.000 2.097 57 D HA -0.097 4.543 4.640 0.000 0.000 0.197 57 D C 2.186 177.950 176.300 -0.893 0.000 0.984 57 D CA 1.630 55.088 54.000 -0.903 0.000 0.826 57 D CB -0.730 39.457 40.800 -1.022 0.000 0.973 57 D HN 0.079 nan 8.370 nan 0.000 0.460 58 A N 1.254 123.838 122.820 -0.394 0.000 1.877 58 A HA -0.210 4.110 4.320 0.000 0.000 0.216 58 A C 2.080 179.636 177.584 -0.046 0.000 1.186 58 A CA 1.517 53.502 52.037 -0.086 0.000 0.620 58 A CB -0.595 18.454 19.000 0.081 0.000 0.822 58 A HN 0.194 nan 8.150 nan 0.000 0.443 59 E N -1.755 118.406 120.200 -0.064 0.000 2.118 59 E HA -0.230 4.120 4.350 0.000 0.000 0.195 59 E C 1.875 178.480 176.600 0.007 0.000 0.992 59 E CA 1.701 58.096 56.400 -0.008 0.000 0.804 59 E CB -0.285 29.404 29.700 -0.018 0.000 0.741 59 E HN 0.868 nan 8.360 nan 0.000 0.458 60 Y N -0.449 119.725 120.300 -0.209 0.000 2.314 60 Y HA -0.119 4.431 4.550 0.000 0.000 0.294 60 Y C 1.699 177.564 175.900 -0.058 0.000 1.119 60 Y CA 0.800 58.795 58.100 -0.175 0.000 1.179 60 Y CB -0.195 38.097 38.460 -0.279 0.000 1.025 60 Y HN 0.027 nan 8.280 nan 0.000 0.541 61 W N 1.260 122.277 121.300 -0.472 0.000 2.402 61 W HA -0.109 4.551 4.660 0.000 0.000 0.286 61 W C 1.757 178.108 176.519 -0.281 0.000 1.221 61 W CA 0.972 57.941 57.345 -0.627 0.000 1.257 61 W CB -1.201 27.628 29.460 -1.051 0.000 1.120 61 W HN 0.203 nan 8.180 nan 0.000 0.551 62 N N 0.148 118.924 118.700 0.127 0.000 2.364 62 N HA -0.132 4.608 4.740 0.000 0.000 0.183 62 N C 1.695 177.264 175.510 0.099 0.000 1.022 62 N CA 1.707 54.883 53.050 0.211 0.000 0.883 62 N CB -0.653 37.961 38.487 0.212 0.000 0.965 62 N HN 0.110 nan 8.380 nan 0.000 0.438 63 S N -0.463 115.248 115.700 0.018 0.000 2.593 63 S HA 0.087 4.557 4.470 0.000 0.000 0.217 63 S C 0.351 174.937 174.600 -0.023 0.000 0.966 63 S CA -0.191 58.012 58.200 0.005 0.000 0.914 63 S CB 0.079 63.285 63.200 0.010 0.000 0.776 63 S HN 0.131 nan 8.310 nan 0.000 0.523 64 Q N 1.871 121.643 119.800 -0.046 0.000 2.394 64 Q HA 0.275 4.615 4.340 0.000 0.000 0.259 64 Q C 0.447 176.439 176.000 -0.013 0.000 1.021 64 Q CA -0.498 55.271 55.803 -0.056 0.000 0.805 64 Q CB 1.578 30.239 28.738 -0.129 0.000 1.226 64 Q HN 0.553 nan 8.270 nan 0.000 0.476 65 K N 1.640 122.039 120.400 -0.003 0.000 2.074 65 K HA -0.260 4.060 4.320 0.000 0.000 0.209 65 K C 0.576 177.172 176.600 -0.008 0.000 1.048 65 K CA 2.397 58.687 56.287 0.005 0.000 0.926 65 K CB -0.088 32.416 32.500 0.006 0.000 0.713 65 K HN 0.491 nan 8.250 nan 0.000 0.444 66 D N 1.265 121.652 120.400 -0.021 0.000 2.123 66 D HA -0.101 4.539 4.640 0.000 0.000 0.200 66 D C 2.083 178.350 176.300 -0.054 0.000 0.976 66 D CA 0.679 54.658 54.000 -0.034 0.000 0.831 66 D CB -0.378 40.403 40.800 -0.032 0.000 0.974 66 D HN 0.227 nan 8.370 nan 0.000 0.469 67 I N -0.227 120.306 120.570 -0.062 0.000 2.208 67 I HA -0.225 3.945 4.170 0.000 0.000 0.245 67 I C 2.092 178.169 176.117 -0.067 0.000 1.097 67 I CA 0.661 61.910 61.300 -0.086 0.000 1.363 67 I CB -0.116 37.810 38.000 -0.123 0.000 1.051 67 I HN 0.057 nan 8.210 nan 0.000 0.413 68 L N 0.553 121.770 121.223 -0.011 0.000 2.056 68 L HA -0.200 4.140 4.340 0.000 0.000 0.207 68 L C 2.367 179.187 176.870 -0.084 0.000 1.078 68 L CA 1.828 56.657 54.840 -0.018 0.000 0.749 68 L CB -0.671 41.431 42.059 0.071 0.000 0.901 68 L HN 0.196 nan 8.230 nan 0.000 0.433 69 E N -1.331 118.836 120.200 -0.055 0.000 2.077 69 E HA -0.256 4.094 4.350 0.000 0.000 0.193 69 E C 2.163 178.706 176.600 -0.095 0.000 0.989 69 E CA 1.158 57.526 56.400 -0.053 0.000 0.800 69 E CB -0.043 29.637 29.700 -0.034 0.000 0.746 69 E HN 0.573 nan 8.360 nan 0.000 0.452 70 Q N 0.113 119.839 119.800 -0.124 0.000 2.050 70 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 70 Q C 2.261 178.112 176.000 -0.249 0.000 0.980 70 Q CA 1.415 57.122 55.803 -0.160 0.000 0.840 70 Q CB -0.184 28.465 28.738 -0.150 0.000 0.898 70 Q HN 0.248 nan 8.270 nan 0.000 0.424 71 A N 1.135 123.745 122.820 -0.350 0.000 1.908 71 A HA -0.230 4.090 4.320 0.000 0.000 0.218 71 A C 1.963 179.290 177.584 -0.428 0.000 1.181 71 A CA 1.595 53.268 52.037 -0.606 0.000 0.627 71 A CB -0.440 17.802 19.000 -1.264 0.000 0.818 71 A HN 0.218 nan 8.150 nan 0.000 0.445 72 R N -0.854 119.513 120.500 -0.222 0.000 2.189 72 R HA 0.066 4.406 4.340 0.000 0.000 0.218 72 R C 2.180 178.473 176.300 -0.012 0.000 1.074 72 R CA 0.851 56.978 56.100 0.044 0.000 0.991 72 R CB -0.258 30.090 30.300 0.080 0.000 0.883 72 R HN 0.521 nan 8.270 nan 0.000 0.457 73 A N 0.701 123.463 122.820 -0.097 0.000 2.072 73 A HA 0.115 4.435 4.320 0.000 0.000 0.216 73 A C 2.250 179.758 177.584 -0.126 0.000 1.156 73 A CA 0.913 52.900 52.037 -0.084 0.000 0.701 73 A CB -0.235 18.716 19.000 -0.082 0.000 0.816 73 A HN 0.315 nan 8.150 nan 0.000 0.458 74 A N -0.302 122.349 122.820 -0.281 0.000 1.958 74 A HA -0.140 4.181 4.320 0.000 0.000 0.221 74 A C 2.201 179.661 177.584 -0.208 0.000 1.178 74 A CA 1.875 53.659 52.037 -0.422 0.000 0.642 74 A CB -1.069 17.186 19.000 -1.242 0.000 0.816 74 A HN 0.501 nan 8.150 nan 0.000 0.453 75 V N -0.004 119.823 119.914 -0.145 0.000 2.380 75 V HA -0.267 3.853 4.120 0.000 0.000 0.251 75 V C 2.054 178.178 176.094 0.050 0.000 1.063 75 V CA 2.717 65.025 62.300 0.012 0.000 1.055 75 V CB -0.488 31.377 31.823 0.070 0.000 0.657 75 V HN 0.586 nan 8.190 nan 0.000 0.455 76 D N -1.064 119.357 120.400 0.035 0.000 2.269 76 D HA -0.026 4.614 4.640 0.000 0.000 0.220 76 D C 2.211 178.559 176.300 0.080 0.000 0.962 76 D CA 1.686 55.721 54.000 0.058 0.000 0.884 76 D CB -0.269 40.555 40.800 0.039 0.000 1.023 76 D HN 0.610 nan 8.370 nan 0.000 0.484 77 T N -2.210 112.372 114.554 0.047 0.000 3.113 77 T HA -0.044 4.306 4.350 0.000 0.000 0.256 77 T C 1.473 176.230 174.700 0.095 0.000 1.131 77 T CA 0.502 62.631 62.100 0.049 0.000 1.074 77 T CB 0.029 68.890 68.868 -0.012 0.000 0.944 77 T HN 0.168 nan 8.240 nan 0.000 0.516 78 Y N -0.687 119.596 120.300 -0.028 0.000 3.012 78 Y HA 0.278 4.828 4.550 0.000 0.000 0.236 78 Y C 2.189 178.178 175.900 0.149 0.000 1.017 78 Y CA -0.593 57.505 58.100 -0.004 0.000 1.364 78 Y CB -0.122 38.268 38.460 -0.116 0.000 1.491 78 Y HN 0.166 nan 8.280 nan 0.000 0.435 79 c N 2.023 120.631 118.600 0.013 0.000 2.455 79 c HA -0.084 4.486 4.570 0.000 0.000 0.281 79 c C 2.624 176.913 174.090 0.332 0.000 1.237 79 c CA 1.718 58.099 56.329 0.087 0.000 1.726 79 c CB -1.203 41.358 42.510 0.086 0.000 2.068 79 c HN 0.531 nan 8.230 nan 0.000 0.466 80 R N -0.558 120.109 120.500 0.279 0.000 2.096 80 R HA -0.139 4.202 4.340 0.000 0.000 0.235 80 R C 2.088 178.482 176.300 0.157 0.000 1.127 80 R CA 1.687 57.922 56.100 0.225 0.000 0.968 80 R CB -0.595 29.788 30.300 0.138 0.000 0.861 80 R HN 0.735 nan 8.270 nan 0.000 0.440 81 H N 1.119 120.230 119.070 0.068 0.000 2.257 81 H HA -0.157 4.399 4.556 0.000 0.000 0.292 81 H C 1.835 177.177 175.328 0.023 0.000 1.075 81 H CA 2.351 58.424 56.048 0.042 0.000 1.212 81 H CB -0.090 29.698 29.762 0.044 0.000 1.354 81 H HN 0.079 nan 8.280 nan 0.000 0.497 82 N N -0.459 118.333 118.700 0.154 0.000 2.104 82 N HA -0.211 4.529 4.740 0.000 0.000 0.190 82 N C 1.795 177.272 175.510 -0.054 0.000 1.024 82 N CA 1.432 54.508 53.050 0.044 0.000 0.853 82 N CB -0.857 37.597 38.487 -0.055 0.000 1.008 82 N HN 0.459 nan 8.380 nan 0.000 0.424 83 Y N 1.246 121.435 120.300 -0.186 0.000 2.040 83 Y HA -0.221 4.329 4.550 0.000 0.000 0.275 83 Y C 2.420 178.134 175.900 -0.309 0.000 1.171 83 Y CA 2.224 60.091 58.100 -0.388 0.000 1.123 83 Y CB -0.818 37.258 38.460 -0.641 0.000 0.963 83 Y HN 0.094 nan 8.280 nan 0.000 0.493 84 G N -1.202 107.602 108.800 0.005 0.000 2.448 84 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 84 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 84 G C 1.619 176.422 174.900 -0.161 0.000 1.127 84 G CA 1.226 46.289 45.100 -0.062 0.000 0.766 84 G HN 0.394 nan 8.290 nan 0.000 0.552 85 V N 0.783 120.580 119.914 -0.196 0.000 2.323 85 V HA -0.124 3.996 4.120 0.000 0.000 0.244 85 V C 2.962 178.941 176.094 -0.192 0.000 1.041 85 V CA 1.805 64.014 62.300 -0.153 0.000 1.025 85 V CB -0.035 31.721 31.823 -0.111 0.000 0.656 85 V HN 0.392 nan 8.190 nan 0.000 0.451 86 V N -2.413 117.280 119.914 -0.368 0.000 3.506 86 V HA 0.084 4.204 4.120 0.000 0.000 0.263 86 V C 2.048 177.535 176.094 -1.011 0.000 1.203 86 V CA 1.143 62.944 62.300 -0.831 0.000 1.133 86 V CB -0.175 31.276 31.823 -0.621 0.000 0.802 86 V HN 0.564 nan 8.190 nan 0.000 0.459 87 E N 1.709 121.500 120.200 -0.682 0.000 2.049 87 E HA -0.332 4.018 4.350 0.000 0.000 0.198 87 E C 2.315 178.639 176.600 -0.461 0.000 1.007 87 E CA 2.220 58.236 56.400 -0.640 0.000 0.809 87 E CB -0.278 29.131 29.700 -0.485 0.000 0.749 87 E HN 0.729 nan 8.360 nan 0.000 0.450 88 S N 0.095 115.597 115.700 -0.330 0.000 2.390 88 S HA -0.235 4.235 4.470 0.000 0.000 0.234 88 S C 1.642 176.176 174.600 -0.111 0.000 1.063 88 S CA 2.198 60.310 58.200 -0.146 0.000 1.108 88 S CB -0.632 62.564 63.200 -0.006 0.000 0.975 88 S HN 0.468 nan 8.310 nan 0.000 0.442 89 F N 0.409 120.265 119.950 -0.155 0.000 2.661 89 F HA 0.491 5.018 4.527 0.000 0.000 0.306 89 F C 1.511 177.170 175.800 -0.236 0.000 1.094 89 F CA 0.260 58.143 58.000 -0.195 0.000 1.254 89 F CB -0.275 38.583 39.000 -0.237 0.000 1.040 89 F HN 0.309 nan 8.300 nan 0.000 0.562 90 T N -3.456 110.876 114.554 -0.369 0.000 3.272 90 T HA 0.119 4.469 4.350 0.000 0.000 0.247 90 T C 1.541 176.260 174.700 0.032 0.000 0.990 90 T CA 0.868 62.897 62.100 -0.120 0.000 1.213 90 T CB -0.741 68.023 68.868 -0.173 0.000 1.124 90 T HN -0.003 nan 8.240 nan 0.000 0.401 91 V N 1.987 121.806 119.914 -0.157 0.000 2.515 91 V HA -0.034 4.086 4.120 0.000 0.000 0.250 91 V C 2.326 178.413 176.094 -0.011 0.000 1.058 91 V CA 1.781 64.017 62.300 -0.107 0.000 1.064 91 V CB -0.836 30.814 31.823 -0.289 0.000 0.675 91 V HN 0.479 nan 8.190 nan 0.000 0.461 92 Q N -0.911 118.869 119.800 -0.032 0.000 2.247 92 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 92 Q C 0.980 177.021 176.000 0.070 0.000 0.872 92 Q CA -0.190 55.621 55.803 0.013 0.000 0.951 92 Q CB 0.332 29.058 28.738 -0.020 0.000 1.099 92 Q HN 0.491 nan 8.270 nan 0.000 0.501 93 R N 1.122 121.696 120.500 0.123 0.000 2.489 93 R HA 0.177 4.517 4.340 0.000 0.000 0.287 93 R C -0.810 175.666 176.300 0.293 0.000 1.053 93 R CA 0.477 56.682 56.100 0.175 0.000 1.036 93 R CB 0.399 30.783 30.300 0.140 0.000 0.966 93 R HN -0.048 nan 8.270 nan 0.000 0.432 94 R N 3.071 123.712 120.500 0.234 0.000 2.510 94 R HA 0.324 4.664 4.340 0.000 0.000 0.294 94 R C -1.633 174.821 176.300 0.256 0.000 1.056 94 R CA -0.542 55.718 56.100 0.267 0.000 0.918 94 R CB 2.313 32.716 30.300 0.171 0.000 1.187 94 R HN 0.326 nan 8.270 nan 0.000 0.437 95 V N 3.290 123.413 119.914 0.349 0.000 2.444 95 V HA 0.292 4.412 4.120 0.000 0.000 0.294 95 V C -0.001 176.239 176.094 0.244 0.000 1.022 95 V CA -0.952 61.506 62.300 0.264 0.000 0.850 95 V CB 1.749 33.726 31.823 0.256 0.000 0.992 95 V HN 0.681 nan 8.190 nan 0.000 0.426 96 Q N 6.093 125.986 119.800 0.155 0.000 2.286 96 Q HA 0.137 4.477 4.340 0.000 0.000 0.290 96 Q C -2.112 173.921 176.000 0.056 0.000 1.049 96 Q CA -1.035 54.816 55.803 0.080 0.000 0.923 96 Q CB 0.890 29.667 28.738 0.066 0.000 1.183 96 Q HN 0.487 nan 8.270 nan 0.000 0.383 97 P HA 0.032 nan 4.420 nan 0.000 0.274 97 P C -1.267 176.041 177.300 0.014 0.000 1.237 97 P CA -0.033 63.071 63.100 0.008 0.000 0.793 97 P CB 0.727 32.297 31.700 -0.216 0.000 0.977 98 K N 0.975 121.406 120.400 0.052 0.000 2.235 98 K HA 0.476 4.796 4.320 0.000 0.000 0.266 98 K C -0.784 175.835 176.600 0.031 0.000 0.980 98 K CA -1.001 55.311 56.287 0.041 0.000 0.849 98 K CB 1.442 33.978 32.500 0.060 0.000 1.098 98 K HN 0.152 nan 8.250 nan 0.000 0.445 99 V N 3.044 122.965 119.914 0.012 0.000 2.313 99 V HA 0.194 4.314 4.120 0.000 0.000 0.278 99 V C -0.292 175.820 176.094 0.030 0.000 1.017 99 V CA -0.681 61.614 62.300 -0.008 0.000 0.823 99 V CB 1.004 32.794 31.823 -0.054 0.000 1.010 99 V HN 0.785 nan 8.190 nan 0.000 0.443 100 T N 3.779 118.368 114.554 0.059 0.000 2.859 100 T HA 0.689 5.039 4.350 0.000 0.000 0.281 100 T C -0.316 174.432 174.700 0.080 0.000 1.005 100 T CA -0.595 61.579 62.100 0.122 0.000 1.025 100 T CB 2.173 71.173 68.868 0.219 0.000 0.977 100 T HN 0.281 nan 8.240 nan 0.000 0.458 101 V N 3.940 123.924 119.914 0.118 0.000 2.487 101 V HA 0.637 4.758 4.120 0.000 0.000 0.298 101 V C -1.266 174.860 176.094 0.054 0.000 1.028 101 V CA -0.904 61.409 62.300 0.021 0.000 0.860 101 V CB 0.949 32.836 31.823 0.106 0.000 0.991 101 V HN 0.941 nan 8.190 nan 0.000 0.427 102 Y N 4.581 124.814 120.300 -0.110 0.000 2.534 102 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 102 Y C -2.979 172.725 175.900 -0.327 0.000 1.031 102 Y CA -3.352 54.648 58.100 -0.165 0.000 1.022 102 Y CB 1.664 40.113 38.460 -0.017 0.000 1.292 102 Y HN 0.411 nan 8.280 nan 0.000 0.459 103 P HA 0.295 nan 4.420 nan 0.000 0.274 103 P C -0.577 176.807 177.300 0.140 0.000 1.237 103 P CA 0.028 63.023 63.100 -0.174 0.000 0.793 103 P CB 2.132 33.806 31.700 -0.044 0.000 0.977 104 S N -0.082 115.665 115.700 0.078 0.000 2.840 104 S HA 0.466 4.937 4.470 0.000 0.000 0.307 104 S C 0.367 174.941 174.600 -0.044 0.000 1.180 104 S CA -0.582 57.604 58.200 -0.022 0.000 0.846 104 S CB 1.085 64.296 63.200 0.019 0.000 1.233 104 S HN 0.549 nan 8.310 nan 0.000 0.548 105 K N 0.162 120.489 120.400 -0.123 0.000 2.363 105 K HA 0.161 4.481 4.320 0.000 0.000 0.215 105 K C 0.593 177.184 176.600 -0.015 0.000 1.179 105 K CA 1.849 58.093 56.287 -0.071 0.000 0.856 105 K CB -1.678 30.723 32.500 -0.165 0.000 1.371 105 K HN 1.420 nan 8.250 nan 0.000 0.455 106 T N 1.291 115.827 114.554 -0.029 0.000 3.897 106 T HA -0.209 4.141 4.350 0.000 0.000 0.353 106 T C -0.581 174.115 174.700 -0.006 0.000 0.758 106 T CA 1.265 63.356 62.100 -0.016 0.000 1.883 106 T CB -2.030 66.830 68.868 -0.013 0.000 1.849 106 T HN 0.573 nan 8.240 nan 0.000 0.791 107 Q N -1.647 118.149 119.800 -0.007 0.000 2.222 107 Q HA -0.062 4.278 4.340 0.000 0.000 0.308 107 Q C -2.021 173.991 176.000 0.019 0.000 1.111 107 Q CA 0.774 56.579 55.803 0.002 0.000 0.691 107 Q CB -1.248 27.489 28.738 -0.001 0.000 0.871 107 Q HN 0.737 nan 8.270 nan 0.000 0.323 112 H N -1.532 117.663 119.070 0.209 0.000 2.960 112 H HA 0.608 5.164 4.556 0.000 0.000 0.302 112 H C -0.181 175.176 175.328 0.049 0.000 1.515 112 H CA -1.072 55.035 56.048 0.099 0.000 1.431 112 H CB 0.678 30.471 29.762 0.052 0.000 1.890 112 H HN 0.546 nan 8.280 nan 0.000 0.762 113 N N -0.512 118.290 118.700 0.169 0.000 2.171 113 N HA 0.163 4.903 4.740 0.000 0.000 0.212 113 N C -0.631 174.850 175.510 -0.049 0.000 1.184 113 N CA 0.233 53.308 53.050 0.043 0.000 0.888 113 N CB 1.194 39.708 38.487 0.046 0.000 1.038 113 N HN 0.566 nan 8.380 nan 0.000 0.517 114 L N -2.677 118.499 121.223 -0.079 0.000 2.518 114 L HA 0.609 4.949 4.340 0.000 0.000 0.257 114 L C -1.554 175.125 176.870 -0.317 0.000 0.980 114 L CA -0.944 53.773 54.840 -0.206 0.000 0.837 114 L CB 1.736 43.698 42.059 -0.162 0.000 1.410 114 L HN -0.300 nan 8.230 nan 0.000 0.410 115 L N 2.223 123.138 121.223 -0.514 0.000 2.322 115 L HA 0.739 5.079 4.340 0.000 0.000 0.279 115 L C -0.768 175.837 176.870 -0.441 0.000 1.036 115 L CA -0.983 53.467 54.840 -0.650 0.000 0.807 115 L CB 2.099 43.542 42.059 -1.027 0.000 1.226 115 L HN 0.469 nan 8.230 nan 0.000 0.433 116 V N 2.075 121.750 119.914 -0.399 0.000 2.409 116 V HA 0.231 4.351 4.120 0.000 0.000 0.291 116 V C -0.431 175.545 176.094 -0.196 0.000 1.020 116 V CA -0.673 61.434 62.300 -0.322 0.000 0.848 116 V CB 1.752 33.161 31.823 -0.690 0.000 0.990 116 V HN 0.824 nan 8.190 nan 0.000 0.430 117 c N 4.613 123.277 118.600 0.107 0.000 2.265 117 c HA 0.630 5.200 4.570 0.000 0.000 0.332 117 c C 0.753 174.773 174.090 -0.116 0.000 1.248 117 c CA -0.074 56.196 56.329 -0.097 0.000 1.727 117 c CB 0.109 42.379 42.510 -0.401 0.000 2.348 117 c HN 0.918 nan 8.230 nan 0.000 0.519 118 S N 4.419 120.065 115.700 -0.090 0.000 2.438 118 S HA 0.690 5.160 4.470 0.000 0.000 0.316 118 S C -0.779 173.835 174.600 0.023 0.000 1.084 118 S CA -0.443 57.765 58.200 0.015 0.000 1.107 118 S CB 0.610 63.899 63.200 0.149 0.000 0.981 118 S HN 0.678 nan 8.310 nan 0.000 0.466 119 V N 5.384 125.318 119.914 0.033 0.000 2.376 119 V HA 0.638 4.758 4.120 0.000 0.000 0.287 119 V C -0.164 176.054 176.094 0.206 0.000 1.015 119 V CA -0.679 61.638 62.300 0.027 0.000 0.834 119 V CB 1.154 32.898 31.823 -0.132 0.000 1.001 119 V HN 0.923 nan 8.190 nan 0.000 0.428 120 S N 2.164 117.997 115.700 0.222 0.000 2.570 120 S HA 0.830 5.300 4.470 0.000 0.000 0.286 120 S C 0.501 175.263 174.600 0.270 0.000 1.099 120 S CA -0.115 58.240 58.200 0.259 0.000 0.913 120 S CB 1.931 65.221 63.200 0.149 0.000 1.085 120 S HN 2.213 nan 8.310 nan 0.000 0.480 121 G N 0.969 109.882 108.800 0.189 0.000 2.182 121 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 121 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 121 G C -0.363 174.650 174.900 0.189 0.000 1.042 121 G CA 0.317 45.491 45.100 0.124 0.000 0.775 121 G HN 1.578 nan 8.290 nan 0.000 0.501 122 F N -1.349 118.670 119.950 0.116 0.000 2.483 122 F HA 0.903 5.430 4.527 0.000 0.000 0.329 122 F C -0.358 175.664 175.800 0.371 0.000 1.064 122 F CA -2.912 55.141 58.000 0.090 0.000 0.986 122 F CB 1.340 40.204 39.000 -0.228 0.000 1.218 122 F HN 0.148 nan 8.300 nan 0.000 0.484 123 Y N 2.049 122.589 120.300 0.400 0.000 2.482 123 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 123 Y C -2.921 173.279 175.900 0.500 0.000 1.091 123 Y CA -2.303 56.063 58.100 0.443 0.000 1.027 123 Y CB 2.532 41.203 38.460 0.351 0.000 1.306 123 Y HN 0.467 nan 8.280 nan 0.000 0.446 124 P HA 0.273 nan 4.420 nan 0.000 0.297 124 P C 0.436 177.530 177.300 -0.344 0.000 1.303 124 P CA 0.269 62.937 63.100 -0.720 0.000 0.753 124 P CB 0.834 32.206 31.700 -0.547 0.000 1.281 125 G N -0.655 107.641 108.800 -0.840 0.000 2.408 125 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 125 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 125 G C 0.388 175.093 174.900 -0.326 0.000 1.150 125 G CA 0.619 44.983 45.100 -1.226 0.000 0.776 125 G HN 0.654 nan 8.290 nan 0.000 0.542 126 S N -0.136 115.423 115.700 -0.235 0.000 2.509 126 S HA 0.497 4.967 4.470 0.000 0.000 0.287 126 S C -0.367 174.205 174.600 -0.046 0.000 1.248 126 S CA -0.402 57.719 58.200 -0.133 0.000 1.089 126 S CB 0.825 63.936 63.200 -0.149 0.000 0.900 126 S HN 0.271 nan 8.310 nan 0.000 0.496 127 I N 1.322 121.869 120.570 -0.040 0.000 3.006 127 I HA 0.515 4.685 4.170 0.000 0.000 0.306 127 I C -1.532 174.533 176.117 -0.087 0.000 1.250 127 I CA -0.642 60.621 61.300 -0.061 0.000 0.996 127 I CB 2.448 40.308 38.000 -0.232 0.000 1.261 127 I HN 0.725 nan 8.210 nan 0.000 0.442 128 E N 4.399 124.542 120.200 -0.096 0.000 2.325 128 E HA 0.481 4.831 4.350 0.000 0.000 0.248 128 E C -1.847 174.688 176.600 -0.108 0.000 0.912 128 E CA -0.362 55.989 56.400 -0.082 0.000 0.782 128 E CB 1.555 31.224 29.700 -0.052 0.000 1.264 128 E HN 0.274 nan 8.360 nan 0.000 0.417 129 V N 5.749 125.586 119.914 -0.128 0.000 2.398 129 V HA 0.627 4.747 4.120 0.000 0.000 0.286 129 V C -0.136 175.855 176.094 -0.170 0.000 1.026 129 V CA -0.609 61.584 62.300 -0.178 0.000 0.868 129 V CB 1.157 32.854 31.823 -0.210 0.000 0.982 129 V HN 0.651 nan 8.190 nan 0.000 0.443 130 R N 2.703 123.085 120.500 -0.197 0.000 2.698 130 R HA 0.573 4.913 4.340 0.000 0.000 0.275 130 R C -1.878 174.289 176.300 -0.222 0.000 1.001 130 R CA -0.889 55.106 56.100 -0.176 0.000 0.896 130 R CB 1.585 31.811 30.300 -0.124 0.000 1.218 130 R HN 0.523 nan 8.270 nan 0.000 0.462 131 W N 1.921 123.142 121.300 -0.132 0.000 2.438 131 W HA 0.507 5.167 4.660 0.000 0.000 0.324 131 W C -0.731 175.650 176.519 -0.230 0.000 1.119 131 W CA -0.397 56.914 57.345 -0.058 0.000 1.221 131 W CB 1.343 30.784 29.460 -0.031 0.000 1.253 131 W HN 0.364 nan 8.180 nan 0.000 0.555 132 F N 3.235 123.430 119.950 0.407 0.000 2.565 132 F HA 0.537 5.064 4.527 0.000 0.000 0.313 132 F C -0.751 175.178 175.800 0.216 0.000 1.091 132 F CA -1.120 57.019 58.000 0.231 0.000 0.915 132 F CB 1.566 40.648 39.000 0.136 0.000 1.208 132 F HN -0.076 nan 8.300 nan 0.000 0.453 133 L N 4.482 125.858 121.223 0.255 0.000 2.404 133 L HA 0.505 4.845 4.340 0.000 0.000 0.272 133 L C -0.509 176.382 176.870 0.035 0.000 0.980 133 L CA -0.471 54.391 54.840 0.036 0.000 0.836 133 L CB 0.999 42.972 42.059 -0.143 0.000 1.238 133 L HN 0.644 nan 8.230 nan 0.000 0.408 134 N N 3.856 122.562 118.700 0.010 0.000 2.725 134 N HA -0.198 4.542 4.740 0.000 0.000 0.249 134 N C 0.948 176.492 175.510 0.057 0.000 1.103 134 N CA 1.539 54.595 53.050 0.010 0.000 0.707 134 N CB -1.542 36.930 38.487 -0.025 0.000 1.043 134 N HN 1.279 nan 8.380 nan 0.000 0.553 135 G N -2.179 106.694 108.800 0.121 0.000 2.241 135 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 135 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 135 G C -0.218 174.869 174.900 0.312 0.000 0.998 135 G CA 0.378 45.564 45.100 0.143 0.000 0.621 135 G HN 0.422 nan 8.290 nan 0.000 0.519 136 Q N 0.838 120.788 119.800 0.250 0.000 2.243 136 Q HA 0.427 4.767 4.340 0.000 0.000 0.252 136 Q C -0.000 176.069 176.000 0.115 0.000 0.909 136 Q CA -0.326 55.585 55.803 0.179 0.000 0.922 136 Q CB 1.605 30.388 28.738 0.075 0.000 1.215 136 Q HN 0.617 nan 8.270 nan 0.000 0.427 137 E N 2.071 122.225 120.200 -0.076 0.000 2.259 137 E HA 0.011 4.361 4.350 0.000 0.000 0.281 137 E C -0.618 175.878 176.600 -0.174 0.000 1.037 137 E CA -0.100 56.059 56.400 -0.401 0.000 0.854 137 E CB 0.634 30.080 29.700 -0.423 0.000 1.051 137 E HN 0.260 nan 8.360 nan 0.000 0.409 138 E N 4.626 124.745 120.200 -0.134 0.000 1.861 138 E HA -0.010 4.340 4.350 0.000 0.000 0.263 138 E C 0.244 176.822 176.600 -0.036 0.000 1.137 138 E CA -0.050 56.326 56.400 -0.040 0.000 0.944 138 E CB 1.091 30.800 29.700 0.015 0.000 1.092 138 E HN 0.445 nan 8.360 nan 0.000 0.420 139 K N 2.112 122.484 120.400 -0.047 0.000 2.025 139 K HA -0.057 4.263 4.320 0.000 0.000 0.207 139 K C 0.549 177.139 176.600 -0.016 0.000 1.049 139 K CA 0.994 57.259 56.287 -0.037 0.000 0.933 139 K CB 0.256 32.735 32.500 -0.036 0.000 0.714 139 K HN 0.345 nan 8.250 nan 0.000 0.438 140 A N -1.205 121.605 122.820 -0.016 0.000 2.320 140 A HA 0.591 4.912 4.320 0.000 0.000 0.334 140 A C 0.423 177.994 177.584 -0.021 0.000 1.147 140 A CA -0.279 51.750 52.037 -0.014 0.000 0.820 140 A CB 1.129 20.121 19.000 -0.014 0.000 1.218 140 A HN 0.554 nan 8.150 nan 0.000 0.482 141 G N 0.004 108.789 108.800 -0.024 0.000 2.135 141 G HA2 -0.004 3.956 3.960 0.000 0.000 0.183 141 G HA3 -0.004 3.956 3.960 0.000 0.000 0.183 141 G C -0.184 174.681 174.900 -0.057 0.000 1.004 141 G CA 0.232 45.307 45.100 -0.041 0.000 0.677 141 G HN 1.795 nan 8.290 nan 0.000 0.512 142 M N -1.159 118.425 119.600 -0.027 0.000 2.446 142 M HA 0.893 5.374 4.480 0.000 0.000 0.294 142 M C -0.908 175.400 176.300 0.013 0.000 1.158 142 M CA -1.271 54.023 55.300 -0.010 0.000 0.899 142 M CB 2.708 35.345 32.600 0.060 0.000 1.687 142 M HN 0.475 nan 8.290 nan 0.000 0.455 143 V N 1.012 120.935 119.914 0.015 0.000 3.046 143 V HA 0.912 5.032 4.120 0.000 0.000 0.316 143 V C -1.144 174.971 176.094 0.036 0.000 1.104 143 V CA -0.142 62.168 62.300 0.017 0.000 1.006 143 V CB 2.505 34.328 31.823 0.001 0.000 1.058 143 V HN 1.089 nan 8.190 nan 0.000 0.440 144 S N 0.658 116.376 115.700 0.030 0.000 2.618 144 S HA 0.474 4.945 4.470 0.000 0.000 0.277 144 S C 0.631 175.251 174.600 0.033 0.000 1.138 144 S CA 0.192 58.414 58.200 0.037 0.000 0.844 144 S CB 1.961 65.182 63.200 0.035 0.000 1.127 144 S HN 1.202 nan 8.310 nan 0.000 0.474 145 T N 0.324 114.902 114.554 0.041 0.000 3.081 145 T HA 0.502 4.852 4.350 0.000 0.000 0.255 145 T C 1.311 176.039 174.700 0.047 0.000 1.113 145 T CA 0.773 62.899 62.100 0.043 0.000 1.082 145 T CB -0.865 68.034 68.868 0.052 0.000 0.939 145 T HN 1.835 nan 8.240 nan 0.000 0.506 146 G N 1.221 110.050 108.800 0.049 0.000 2.681 146 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 146 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 146 G C -0.884 174.068 174.900 0.085 0.000 1.353 146 G CA -0.478 44.654 45.100 0.054 0.000 0.872 146 G HN 0.570 nan 8.290 nan 0.000 0.557 147 L N 0.190 121.469 121.223 0.093 0.000 2.331 147 L HA 0.719 5.059 4.340 0.000 0.000 0.278 147 L C 0.398 177.368 176.870 0.166 0.000 1.106 147 L CA -0.119 54.811 54.840 0.151 0.000 0.824 147 L CB 0.888 43.009 42.059 0.104 0.000 1.142 147 L HN 0.463 nan 8.230 nan 0.000 0.443 148 I N 4.244 124.931 120.570 0.196 0.000 2.418 148 I HA 0.286 4.456 4.170 0.000 0.000 0.287 148 I C -0.214 175.934 176.117 0.052 0.000 1.008 148 I CA -0.530 60.836 61.300 0.110 0.000 1.104 148 I CB 1.422 39.461 38.000 0.064 0.000 1.264 148 I HN 0.496 nan 8.210 nan 0.000 0.438 149 Q N 5.164 124.930 119.800 -0.057 0.000 2.296 149 Q HA 0.199 4.539 4.340 0.000 0.000 0.262 149 Q C 0.312 176.164 176.000 -0.247 0.000 0.981 149 Q CA -0.144 55.458 55.803 -0.334 0.000 0.905 149 Q CB 1.158 29.711 28.738 -0.309 0.000 1.186 149 Q HN 0.557 nan 8.270 nan 0.000 0.399 150 N N 1.303 119.823 118.700 -0.300 0.000 2.424 150 N HA 0.004 4.744 4.740 0.000 0.000 0.178 150 N C 0.974 176.388 175.510 -0.160 0.000 1.060 150 N CA 0.911 53.854 53.050 -0.177 0.000 0.901 150 N CB 0.685 39.088 38.487 -0.140 0.000 0.979 150 N HN 0.915 nan 8.380 nan 0.000 0.451 151 G N 1.839 110.503 108.800 -0.228 0.000 2.175 151 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 151 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 151 G C -0.052 174.777 174.900 -0.118 0.000 0.982 151 G CA 0.477 45.468 45.100 -0.182 0.000 0.641 151 G HN 0.523 nan 8.290 nan 0.000 0.527 152 D N -1.648 118.698 120.400 -0.090 0.000 2.650 152 D HA 0.240 4.880 4.640 0.000 0.000 0.265 152 D C 0.616 177.026 176.300 0.184 0.000 1.339 152 D CA -0.719 53.317 54.000 0.060 0.000 0.816 152 D CB -0.828 39.986 40.800 0.024 0.000 1.091 152 D HN 0.634 nan 8.370 nan 0.000 0.483 153 W N 0.926 122.103 121.300 -0.206 0.000 4.435 153 W HA -0.215 4.445 4.660 0.000 0.000 0.351 153 W C -0.190 176.230 176.519 -0.165 0.000 1.319 153 W CA 0.891 58.076 57.345 -0.266 0.000 0.791 153 W CB -2.705 26.535 29.460 -0.366 0.000 2.419 153 W HN 0.257 nan 8.180 nan 0.000 1.406 154 T N -3.012 111.511 114.554 -0.051 0.000 2.909 154 T HA 0.797 5.147 4.350 0.000 0.000 0.299 154 T C -0.532 173.945 174.700 -0.372 0.000 1.073 154 T CA -0.965 61.099 62.100 -0.061 0.000 0.999 154 T CB 2.087 70.941 68.868 -0.023 0.000 1.098 154 T HN -0.078 nan 8.240 nan 0.000 0.477 155 F N 1.120 120.791 119.950 -0.465 0.000 2.497 155 F HA 0.708 5.235 4.527 0.000 0.000 0.331 155 F C 0.515 175.945 175.800 -0.618 0.000 1.060 155 F CA -0.609 56.993 58.000 -0.663 0.000 0.989 155 F CB 1.932 40.295 39.000 -1.062 0.000 1.245 155 F HN 0.855 nan 8.300 nan 0.000 0.486 156 Q N -0.298 119.488 119.800 -0.023 0.000 2.435 156 Q HA 0.702 5.042 4.340 0.000 0.000 0.282 156 Q C -1.493 174.673 176.000 0.277 0.000 1.020 156 Q CA -0.947 54.982 55.803 0.210 0.000 0.820 156 Q CB 2.502 31.311 28.738 0.118 0.000 1.436 156 Q HN 0.634 nan 8.270 nan 0.000 0.395 157 T N 0.841 115.574 114.554 0.298 0.000 2.821 157 T HA 0.672 5.022 4.350 0.000 0.000 0.306 157 T C -2.027 172.740 174.700 0.113 0.000 1.313 157 T CA -0.551 61.660 62.100 0.185 0.000 1.012 157 T CB 1.398 70.376 68.868 0.183 0.000 1.298 157 T HN 0.515 nan 8.240 nan 0.000 0.502 158 L N 2.844 124.113 121.223 0.077 0.000 2.376 158 L HA 0.673 5.013 4.340 0.000 0.000 0.275 158 L C -0.757 176.136 176.870 0.039 0.000 0.987 158 L CA -0.678 54.190 54.840 0.047 0.000 0.828 158 L CB 2.138 44.230 42.059 0.053 0.000 1.249 158 L HN 0.441 nan 8.230 nan 0.000 0.409 159 V N 4.145 124.081 119.914 0.035 0.000 2.357 159 V HA 0.525 4.645 4.120 0.000 0.000 0.284 159 V C -0.076 176.165 176.094 0.245 0.000 1.018 159 V CA -0.428 61.931 62.300 0.098 0.000 0.841 159 V CB 1.459 33.308 31.823 0.043 0.000 0.991 159 V HN 0.664 nan 8.190 nan 0.000 0.437 160 M N 5.782 125.479 119.600 0.162 0.000 2.268 160 M HA 0.543 5.023 4.480 0.000 0.000 0.344 160 M C -0.865 175.406 176.300 -0.049 0.000 1.106 160 M CA -0.372 54.962 55.300 0.056 0.000 1.010 160 M CB 1.755 34.337 32.600 -0.030 0.000 1.649 160 M HN 0.503 nan 8.290 nan 0.000 0.443 161 L N 4.475 125.489 121.223 -0.349 0.000 2.272 161 L HA 0.418 4.758 4.340 0.000 0.000 0.289 161 L C -0.207 176.415 176.870 -0.414 0.000 1.032 161 L CA -0.057 54.453 54.840 -0.550 0.000 0.810 161 L CB 0.860 42.169 42.059 -1.251 0.000 1.205 161 L HN 0.727 nan 8.230 nan 0.000 0.422 162 E N 3.371 123.420 120.200 -0.252 0.000 1.936 162 E HA 0.354 4.704 4.350 0.000 0.000 0.267 162 E C -1.231 175.272 176.600 -0.161 0.000 1.076 162 E CA -0.477 55.812 56.400 -0.185 0.000 0.870 162 E CB 0.004 29.638 29.700 -0.109 0.000 1.093 162 E HN 0.581 nan 8.360 nan 0.000 0.411 163 T N -0.817 113.618 114.554 -0.198 0.000 2.952 163 T HA 0.217 4.567 4.350 0.000 0.000 0.305 163 T C -0.364 174.268 174.700 -0.114 0.000 1.064 163 T CA -0.830 61.204 62.100 -0.109 0.000 1.008 163 T CB 1.752 70.602 68.868 -0.031 0.000 1.078 163 T HN 0.241 nan 8.240 nan 0.000 0.459 164 V N 4.372 124.258 119.914 -0.046 0.000 2.470 164 V HA 0.402 4.522 4.120 0.000 0.000 0.276 164 V C -1.825 174.252 176.094 -0.029 0.000 1.040 164 V CA -1.032 61.245 62.300 -0.038 0.000 1.008 164 V CB 0.098 31.933 31.823 0.020 0.000 0.990 164 V HN 0.894 nan 8.190 nan 0.000 0.477 172 T N 1.724 116.644 114.554 0.610 0.000 2.881 172 T HA 0.397 4.747 4.350 0.000 0.000 0.290 172 T C -1.301 173.594 174.700 0.326 0.000 1.000 172 T CA -0.481 61.866 62.100 0.412 0.000 0.978 172 T CB 1.568 70.575 68.868 0.230 0.000 0.997 172 T HN 0.730 nan 8.240 nan 0.000 0.443 173 c N 3.796 122.385 118.600 -0.018 0.000 2.295 173 c HA 0.620 5.190 4.570 0.000 0.000 0.331 173 c C -0.017 173.974 174.090 -0.165 0.000 1.280 173 c CA -0.268 55.815 56.329 -0.410 0.000 1.746 173 c CB -0.151 41.954 42.510 -0.675 0.000 2.328 173 c HN 0.936 nan 8.230 nan 0.000 0.521 174 Q N 4.494 124.230 119.800 -0.107 0.000 2.327 174 Q HA 0.629 4.969 4.340 0.000 0.000 0.270 174 Q C -1.643 174.307 176.000 -0.083 0.000 1.022 174 Q CA -0.381 55.405 55.803 -0.030 0.000 0.773 174 Q CB 1.586 30.396 28.738 0.121 0.000 1.251 174 Q HN 0.673 nan 8.270 nan 0.000 0.457 175 V N 4.313 124.166 119.914 -0.101 0.000 2.350 175 V HA 0.346 4.466 4.120 0.000 0.000 0.285 175 V C -0.639 175.408 176.094 -0.079 0.000 1.014 175 V CA -0.676 61.546 62.300 -0.130 0.000 0.831 175 V CB 1.420 33.135 31.823 -0.181 0.000 1.000 175 V HN 0.789 nan 8.190 nan 0.000 0.433 176 E N 4.000 124.164 120.200 -0.059 0.000 2.204 176 E HA 0.624 4.974 4.350 0.000 0.000 0.276 176 E C -0.733 175.878 176.600 0.018 0.000 0.974 176 E CA -0.569 55.819 56.400 -0.019 0.000 0.815 176 E CB 1.872 31.560 29.700 -0.020 0.000 1.119 176 E HN 0.719 nan 8.360 nan 0.000 0.393 177 H N 2.166 121.181 119.070 -0.090 0.000 3.112 177 H HA 0.106 4.662 4.556 0.000 0.000 0.347 177 H C -2.298 173.009 175.328 -0.036 0.000 1.188 177 H CA -1.657 54.339 56.048 -0.086 0.000 1.240 177 H CB 2.134 31.827 29.762 -0.115 0.000 1.920 177 H HN 0.253 nan 8.280 nan 0.000 0.535 178 P HA -0.184 nan 4.420 nan 0.000 0.217 178 P C 1.404 178.666 177.300 -0.063 0.000 1.148 178 P CA 2.070 65.016 63.100 -0.256 0.000 0.828 178 P CB 0.184 31.685 31.700 -0.332 0.000 0.783 179 S N -1.507 114.258 115.700 0.107 0.000 2.453 179 S HA -0.015 4.456 4.470 0.000 0.000 0.231 179 S C 0.861 175.545 174.600 0.140 0.000 1.005 179 S CA 0.548 58.880 58.200 0.221 0.000 0.949 179 S CB -1.247 62.193 63.200 0.399 0.000 0.774 179 S HN 0.077 nan 8.310 nan 0.000 0.510 180 V N -0.012 119.975 119.914 0.122 0.000 2.628 180 V HA 0.635 4.755 4.120 0.000 0.000 0.306 180 V C 1.149 177.265 176.094 0.036 0.000 1.045 180 V CA -0.314 62.027 62.300 0.068 0.000 0.905 180 V CB 1.061 32.918 31.823 0.058 0.000 0.997 180 V HN 0.313 nan 8.190 nan 0.000 0.436 181 T N -0.166 114.402 114.554 0.023 0.000 3.035 181 T HA 0.092 4.442 4.350 0.000 0.000 0.268 181 T C 0.766 175.469 174.700 0.004 0.000 1.109 181 T CA 0.870 62.977 62.100 0.011 0.000 1.119 181 T CB -0.368 68.505 68.868 0.009 0.000 0.900 181 T HN 1.415 nan 8.240 nan 0.000 0.503 182 S N 0.896 116.599 115.700 0.004 0.000 2.536 182 S HA 0.607 5.077 4.470 0.000 0.000 0.271 182 S C -3.367 171.229 174.600 -0.007 0.000 1.134 182 S CA -1.598 56.600 58.200 -0.005 0.000 0.897 182 S CB 1.850 65.045 63.200 -0.009 0.000 1.094 182 S HN 0.062 nan 8.310 nan 0.000 0.473 183 P HA 0.185 nan 4.420 nan 0.000 0.266 183 P C -0.786 176.496 177.300 -0.029 0.000 1.195 183 P CA -0.236 62.852 63.100 -0.020 0.000 0.768 183 P CB 0.277 31.962 31.700 -0.025 0.000 0.838 184 L N 2.849 124.051 121.223 -0.035 0.000 2.331 184 L HA 0.278 4.618 4.340 0.000 0.000 0.278 184 L C 1.184 178.023 176.870 -0.052 0.000 1.106 184 L CA 0.099 54.915 54.840 -0.040 0.000 0.824 184 L CB 0.546 42.577 42.059 -0.047 0.000 1.142 184 L HN 0.477 nan 8.230 nan 0.000 0.443 185 T N 0.783 115.312 114.554 -0.041 0.000 2.829 185 T HA 0.711 5.061 4.350 0.000 0.000 0.280 185 T C -0.416 174.277 174.700 -0.012 0.000 0.999 185 T CA -0.828 61.249 62.100 -0.038 0.000 0.983 185 T CB 1.749 70.591 68.868 -0.044 0.000 0.968 185 T HN 0.371 nan 8.240 nan 0.000 0.446 186 V N -0.103 119.810 119.914 -0.002 0.000 2.656 186 V HA 0.705 4.825 4.120 0.000 0.000 0.307 186 V C -0.443 175.723 176.094 0.121 0.000 1.051 186 V CA -0.943 61.390 62.300 0.055 0.000 0.893 186 V CB 1.621 33.482 31.823 0.063 0.000 0.999 186 V HN 1.090 nan 8.190 nan 0.000 0.426 187 E N 2.720 123.013 120.200 0.155 0.000 2.214 187 E HA 0.529 4.879 4.350 0.000 0.000 0.274 187 E C -1.654 175.145 176.600 0.332 0.000 0.977 187 E CA -0.647 55.885 56.400 0.220 0.000 0.827 187 E CB 2.054 31.833 29.700 0.132 0.000 1.130 187 E HN 0.819 nan 8.360 nan 0.000 0.394 188 W N 0.000 121.421 121.300 0.202 0.000 2.388 188 W HA 0.000 4.660 4.660 0.000 0.000 0.303 188 W CA 0.000 57.461 57.345 0.193 0.000 1.226 188 W CB 0.000 29.583 29.460 0.205 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535