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 3c5j_1_B DATA FIRST_RESID 4 DATA SEQUENCE RPRFLELLKS ECHFFNGTER VRFLERYFHN QEEFVRFDSD VGEYRAVTEL DATA SEQUENCE GRPVAESWNS QKDLLEQKRG QVDNYCRHNY GVVESFTVQR RVHPQVTVYP DATA SEQUENCE AKXXXXXHHN LLVcSVSGFY PGSIEVRWFR NGQEEKTGVV STGLIHNGDW DATA SEQUENCE TFQTLVMLET VPRSGEVYTc QVEHPSVTSP LTVEWRA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.247 176.300 -0.088 0.000 0.893 4 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 4 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 5 P HA 0.307 nan 4.420 nan 0.000 0.271 5 P C -0.972 176.025 177.300 -0.506 0.000 1.218 5 P CA -0.549 62.374 63.100 -0.294 0.000 0.780 5 P CB 0.642 32.176 31.700 -0.276 0.000 0.901 6 R N 1.069 121.213 120.500 -0.593 0.000 2.732 6 R HA 0.688 5.028 4.340 -0.000 0.000 0.278 6 R C -1.096 174.707 176.300 -0.829 0.000 0.976 6 R CA -0.333 55.441 56.100 -0.543 0.000 0.963 6 R CB 0.636 30.792 30.300 -0.240 0.000 1.150 6 R HN 0.340 nan 8.270 nan 0.000 0.478 7 F N 2.493 122.438 119.950 -0.009 0.000 2.539 7 F HA 0.433 4.960 4.527 -0.000 0.000 0.328 7 F C -0.902 174.869 175.800 -0.047 0.000 1.148 7 F CA -0.864 57.117 58.000 -0.033 0.000 0.940 7 F CB 1.441 40.468 39.000 0.044 0.000 1.194 7 F HN 0.145 nan 8.300 nan 0.000 0.438 8 L N 3.147 124.376 121.223 0.010 0.000 2.341 8 L HA 0.710 5.050 4.340 -0.000 0.000 0.278 8 L C -0.895 175.999 176.870 0.039 0.000 1.005 8 L CA -0.456 54.396 54.840 0.020 0.000 0.818 8 L CB 1.599 43.652 42.059 -0.009 0.000 1.259 8 L HN 0.535 nan 8.230 nan 0.000 0.418 9 E N 3.693 123.980 120.200 0.145 0.000 2.165 9 E HA 0.584 4.934 4.350 -0.000 0.000 0.266 9 E C -1.816 174.919 176.600 0.226 0.000 0.889 9 E CA -0.366 56.187 56.400 0.254 0.000 0.756 9 E CB 1.462 31.337 29.700 0.291 0.000 1.131 9 E HN 0.560 nan 8.360 nan 0.000 0.411 10 L N 4.922 126.316 121.223 0.284 0.000 2.362 10 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 10 L C -2.046 174.995 176.870 0.284 0.000 1.002 10 L CA -0.993 53.980 54.840 0.222 0.000 0.818 10 L CB 1.688 43.820 42.059 0.121 0.000 1.298 10 L HN 0.567 nan 8.230 nan 0.000 0.420 11 L N 3.983 125.293 121.223 0.145 0.000 2.410 11 L HA 0.619 4.959 4.340 -0.000 0.000 0.270 11 L C -1.387 175.506 176.870 0.037 0.000 0.983 11 L CA -0.260 54.586 54.840 0.011 0.000 0.822 11 L CB 1.725 43.710 42.059 -0.124 0.000 1.285 11 L HN 0.645 nan 8.230 nan 0.000 0.409 12 K N 3.474 123.917 120.400 0.072 0.000 2.450 12 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 12 K C -1.009 175.614 176.600 0.038 0.000 0.953 12 K CA -0.472 55.866 56.287 0.085 0.000 0.844 12 K CB 1.765 34.358 32.500 0.155 0.000 1.103 12 K HN 0.580 nan 8.250 nan 0.000 0.429 13 S N 2.969 118.714 115.700 0.075 0.000 2.461 13 S HA 0.181 4.651 4.470 -0.000 0.000 0.322 13 S C -0.677 174.061 174.600 0.231 0.000 1.063 13 S CA -0.798 57.481 58.200 0.132 0.000 1.120 13 S CB 0.574 63.906 63.200 0.221 0.000 0.968 13 S HN 0.438 nan 8.310 nan 0.000 0.467 14 E N 1.372 121.653 120.200 0.135 0.000 2.179 14 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 14 E C -1.028 175.656 176.600 0.140 0.000 0.945 14 E CA -0.730 55.727 56.400 0.096 0.000 0.792 14 E CB 1.237 30.990 29.700 0.088 0.000 1.125 14 E HN 0.417 nan 8.360 nan 0.000 0.397 15 C N 3.076 122.344 119.300 -0.054 0.000 2.316 15 C HA 0.318 4.778 4.460 -0.000 0.000 0.324 15 C C -0.379 174.232 174.990 -0.631 0.000 1.226 15 C CA -0.777 58.112 59.018 -0.215 0.000 1.450 15 C CB -0.298 27.329 27.740 -0.187 0.000 2.123 15 C HN 0.693 nan 8.230 nan 0.000 0.454 16 H N 2.266 121.058 119.070 -0.464 0.000 2.488 16 H HA 0.445 5.001 4.556 -0.000 0.000 0.322 16 H C -0.981 173.893 175.328 -0.757 0.000 1.078 16 H CA 0.019 55.784 56.048 -0.472 0.000 1.260 16 H CB 1.214 30.863 29.762 -0.189 0.000 1.425 16 H HN 0.506 nan 8.280 nan 0.000 0.471 17 F N 2.972 122.724 119.950 -0.329 0.000 2.482 17 F HA 0.333 4.860 4.527 0.000 0.000 0.331 17 F C -0.472 175.007 175.800 -0.535 0.000 1.115 17 F CA -0.792 57.039 58.000 -0.281 0.000 0.955 17 F CB 1.043 39.962 39.000 -0.136 0.000 1.136 17 F HN 0.320 nan 8.300 nan 0.000 0.452 18 F N 1.638 121.686 119.950 0.163 0.000 2.477 18 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 18 F C 0.224 176.064 175.800 0.068 0.000 1.130 18 F CA -1.549 56.511 58.000 0.099 0.000 0.948 18 F CB 1.457 40.492 39.000 0.057 0.000 1.154 18 F HN 0.588 nan 8.300 nan 0.000 0.439 19 N N 2.698 121.507 118.700 0.183 0.000 2.641 19 N HA -0.103 4.637 4.740 -0.000 0.000 0.267 19 N C 0.462 176.008 175.510 0.059 0.000 1.087 19 N CA 1.261 54.377 53.050 0.110 0.000 0.731 19 N CB -0.730 37.819 38.487 0.103 0.000 0.886 19 N HN 1.331 nan 8.380 nan 0.000 0.547 20 G N 0.939 109.755 108.800 0.028 0.000 2.561 20 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.289 20 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.289 20 G C 0.694 175.397 174.900 -0.329 0.000 1.169 20 G CA 1.304 46.324 45.100 -0.133 0.000 0.980 20 G HN 1.634 nan 8.290 nan 0.000 0.550 21 T N -1.395 112.964 114.554 -0.326 0.000 3.176 21 T HA 0.515 4.865 4.350 -0.000 0.000 0.263 21 T C 1.371 176.068 174.700 -0.006 0.000 1.021 21 T CA 1.167 63.156 62.100 -0.185 0.000 0.905 21 T CB 1.047 69.767 68.868 -0.247 0.000 1.057 21 T HN 0.750 nan 8.240 nan 0.000 0.558 22 E N 1.739 121.953 120.200 0.023 0.000 2.031 22 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 22 E C 1.022 177.670 176.600 0.079 0.000 0.994 22 E CA 0.596 57.025 56.400 0.048 0.000 0.800 22 E CB 0.256 29.987 29.700 0.052 0.000 0.752 22 E HN 0.434 nan 8.360 nan 0.000 0.447 23 R N 0.332 120.922 120.500 0.150 0.000 2.439 23 R HA 0.389 4.729 4.340 -0.000 0.000 0.310 23 R C -1.759 174.731 176.300 0.317 0.000 0.955 23 R CA -0.497 55.703 56.100 0.166 0.000 0.853 23 R CB 1.786 32.130 30.300 0.074 0.000 1.171 23 R HN -0.041 nan 8.270 nan 0.000 0.449 24 V N 4.478 124.508 119.914 0.193 0.000 2.656 24 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 24 V C -0.535 175.643 176.094 0.141 0.000 1.051 24 V CA -0.895 61.483 62.300 0.130 0.000 0.893 24 V CB 1.935 33.782 31.823 0.041 0.000 0.999 24 V HN 0.704 nan 8.190 nan 0.000 0.426 25 R N 3.212 123.815 120.500 0.171 0.000 2.513 25 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 25 R C -1.960 174.492 176.300 0.254 0.000 0.968 25 R CA -0.543 55.676 56.100 0.199 0.000 0.872 25 R CB 1.596 32.017 30.300 0.202 0.000 1.177 25 R HN 0.620 nan 8.270 nan 0.000 0.444 26 F N 6.117 126.138 119.950 0.118 0.000 2.427 26 F HA 0.504 5.031 4.527 0.000 0.000 0.346 26 F C -1.582 174.337 175.800 0.199 0.000 1.120 26 F CA -0.759 57.346 58.000 0.176 0.000 1.033 26 F CB 0.885 40.013 39.000 0.213 0.000 1.126 26 F HN 0.341 nan 8.300 nan 0.000 0.462 27 L N 5.926 126.912 121.223 -0.394 0.000 2.376 27 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 27 L C -0.884 175.645 176.870 -0.569 0.000 0.987 27 L CA -0.638 53.968 54.840 -0.389 0.000 0.828 27 L CB 2.063 44.076 42.059 -0.076 0.000 1.249 27 L HN 0.616 nan 8.230 nan 0.000 0.409 28 E N 4.478 124.374 120.200 -0.507 0.000 2.114 28 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 28 E C -1.074 175.467 176.600 -0.097 0.000 0.896 28 E CA -0.676 55.538 56.400 -0.310 0.000 0.750 28 E CB 0.940 30.529 29.700 -0.185 0.000 1.121 28 E HN 0.491 nan 8.360 nan 0.000 0.413 29 R N 3.578 123.983 120.500 -0.159 0.000 2.494 29 R HA 0.360 4.700 4.340 -0.000 0.000 0.305 29 R C -1.261 174.806 176.300 -0.388 0.000 0.959 29 R CA -0.752 55.228 56.100 -0.199 0.000 0.864 29 R CB 1.267 31.504 30.300 -0.104 0.000 1.159 29 R HN 0.406 nan 8.270 nan 0.000 0.446 30 Y N 2.443 122.439 120.300 -0.507 0.000 2.331 30 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 30 Y C -0.461 174.979 175.900 -0.768 0.000 0.992 30 Y CA -0.754 57.044 58.100 -0.504 0.000 1.121 30 Y CB 1.048 39.075 38.460 -0.722 0.000 1.184 30 Y HN 0.390 nan 8.280 nan 0.000 0.469 31 F N 2.120 122.153 119.950 0.138 0.000 2.540 31 F HA 0.363 4.890 4.527 -0.000 0.000 0.317 31 F C -0.196 175.902 175.800 0.497 0.000 1.104 31 F CA -1.066 57.108 58.000 0.290 0.000 0.913 31 F CB 1.503 40.597 39.000 0.155 0.000 1.170 31 F HN 0.467 nan 8.300 nan 0.000 0.450 32 H N 4.153 123.591 119.070 0.614 0.000 2.646 32 H HA 0.270 4.826 4.556 -0.000 0.000 0.328 32 H C -0.418 175.073 175.328 0.273 0.000 0.998 32 H CA -0.465 55.810 56.048 0.379 0.000 1.225 32 H CB 0.822 30.685 29.762 0.167 0.000 1.457 32 H HN 0.735 nan 8.280 nan 0.000 0.505 33 N N 5.049 123.636 118.700 -0.189 0.000 2.725 33 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 33 N C 0.050 175.600 175.510 0.068 0.000 1.031 33 N CA 1.362 54.357 53.050 -0.091 0.000 0.720 33 N CB -0.618 37.802 38.487 -0.112 0.000 0.930 33 N HN 0.786 nan 8.380 nan 0.000 0.543 34 Q N -3.365 116.511 119.800 0.127 0.000 2.311 34 Q HA -0.251 4.089 4.340 -0.000 0.000 0.178 34 Q C 0.121 176.292 176.000 0.285 0.000 0.596 34 Q CA 1.806 57.701 55.803 0.154 0.000 1.377 34 Q CB -1.355 27.428 28.738 0.077 0.000 1.372 34 Q HN 0.877 nan 8.270 nan 0.000 0.896 35 E N 1.367 121.765 120.200 0.329 0.000 2.081 35 E HA 0.304 4.654 4.350 -0.000 0.000 0.276 35 E C -0.546 176.284 176.600 0.384 0.000 0.950 35 E CA -0.118 56.479 56.400 0.329 0.000 0.776 35 E CB 0.748 30.604 29.700 0.260 0.000 1.094 35 E HN 0.163 nan 8.360 nan 0.000 0.402 36 E N 4.461 124.803 120.200 0.236 0.000 2.324 36 E HA 0.000 4.350 4.350 -0.000 0.000 0.271 36 E C -0.057 176.538 176.600 -0.010 0.000 1.028 36 E CA -0.080 56.181 56.400 -0.232 0.000 0.890 36 E CB 0.359 29.787 29.700 -0.453 0.000 1.004 36 E HN 0.627 nan 8.360 nan 0.000 0.431 37 F N 3.288 123.184 119.950 -0.089 0.000 2.712 37 F HA 0.400 4.927 4.527 0.000 0.000 0.297 37 F C -0.098 175.669 175.800 -0.055 0.000 1.114 37 F CA -0.499 57.474 58.000 -0.046 0.000 1.305 37 F CB 0.619 39.601 39.000 -0.030 0.000 1.086 37 F HN 0.223 nan 8.300 nan 0.000 0.599 38 V N 1.443 121.098 119.914 -0.432 0.000 3.147 38 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 38 V C -1.568 174.495 176.094 -0.050 0.000 1.302 38 V CA -0.898 61.292 62.300 -0.184 0.000 1.015 38 V CB 2.570 34.275 31.823 -0.197 0.000 1.086 38 V HN 0.559 nan 8.190 nan 0.000 0.437 39 R N 3.556 124.144 120.500 0.146 0.000 2.692 39 R HA 0.640 4.980 4.340 -0.000 0.000 0.269 39 R C -2.278 174.161 176.300 0.230 0.000 1.030 39 R CA -0.707 55.516 56.100 0.205 0.000 0.882 39 R CB 1.655 31.952 30.300 -0.004 0.000 1.250 39 R HN 0.634 nan 8.270 nan 0.000 0.465 40 F N 1.788 121.692 119.950 -0.077 0.000 2.467 40 F HA 0.458 4.985 4.527 -0.000 0.000 0.336 40 F C -1.171 174.466 175.800 -0.272 0.000 1.123 40 F CA -0.581 57.195 58.000 -0.373 0.000 0.964 40 F CB 1.892 40.456 39.000 -0.726 0.000 1.136 40 F HN 0.649 nan 8.300 nan 0.000 0.447 41 D N 3.180 123.139 120.400 -0.735 0.000 2.492 41 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 41 D C 0.693 176.621 176.300 -0.620 0.000 1.101 41 D CA -0.173 53.548 54.000 -0.465 0.000 0.840 41 D CB 2.089 42.709 40.800 -0.301 0.000 1.209 41 D HN 0.581 nan 8.370 nan 0.000 0.524 42 S N 2.634 118.216 115.700 -0.198 0.000 2.440 42 S HA -0.189 4.281 4.470 -0.000 0.000 0.238 42 S C 1.098 175.642 174.600 -0.094 0.000 1.010 42 S CA 0.853 59.049 58.200 -0.005 0.000 0.972 42 S CB 0.020 63.388 63.200 0.280 0.000 0.774 42 S HN 0.415 nan 8.310 nan 0.000 0.501 43 D N 0.980 121.303 120.400 -0.127 0.000 2.219 43 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 43 D C 1.837 178.054 176.300 -0.139 0.000 0.970 43 D CA 0.635 54.570 54.000 -0.109 0.000 0.851 43 D CB -0.059 40.677 40.800 -0.107 0.000 0.943 43 D HN 0.400 nan 8.370 nan 0.000 0.488 44 V N -1.117 118.661 119.914 -0.227 0.000 2.581 44 V HA 0.247 4.367 4.120 -0.000 0.000 0.240 44 V C 1.848 177.807 176.094 -0.226 0.000 1.054 44 V CA 1.114 63.284 62.300 -0.217 0.000 1.076 44 V CB 0.027 31.704 31.823 -0.243 0.000 0.748 44 V HN 0.326 nan 8.190 nan 0.000 0.474 45 G N 1.133 109.684 108.800 -0.414 0.000 2.176 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.232 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.232 45 G C 0.048 174.893 174.900 -0.092 0.000 0.986 45 G CA 0.351 45.321 45.100 -0.218 0.000 0.643 45 G HN 0.722 nan 8.290 nan 0.000 0.522 46 E N -1.162 118.856 120.200 -0.304 0.000 2.445 46 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 46 E C -0.965 175.595 176.600 -0.067 0.000 1.018 46 E CA -1.434 54.981 56.400 0.026 0.000 0.816 46 E CB 0.884 30.643 29.700 0.098 0.000 1.356 46 E HN 0.131 nan 8.360 nan 0.000 0.462 47 Y N 0.475 120.935 120.300 0.267 0.000 2.336 47 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 47 Y C 0.406 176.357 175.900 0.084 0.000 1.211 47 Y CA -0.160 58.080 58.100 0.233 0.000 1.346 47 Y CB 0.831 39.499 38.460 0.346 0.000 1.271 47 Y HN 0.163 nan 8.280 nan 0.000 0.538 48 R N 1.492 122.104 120.500 0.188 0.000 2.575 48 R HA 0.569 4.909 4.340 -0.000 0.000 0.293 48 R C -0.933 175.406 176.300 0.065 0.000 0.983 48 R CA -1.291 54.858 56.100 0.081 0.000 0.887 48 R CB 1.752 32.056 30.300 0.007 0.000 1.184 48 R HN 0.765 nan 8.270 nan 0.000 0.445 49 A N 2.240 125.084 122.820 0.039 0.000 2.440 49 A HA 0.267 4.587 4.320 -0.000 0.000 0.251 49 A C 1.002 178.596 177.584 0.016 0.000 1.089 49 A CA -0.285 51.766 52.037 0.024 0.000 0.779 49 A CB 0.470 19.477 19.000 0.013 0.000 1.022 49 A HN 0.495 nan 8.150 nan 0.000 0.492 50 V N 1.949 121.872 119.914 0.016 0.000 2.949 50 V HA 0.062 4.182 4.120 -0.000 0.000 0.245 50 V C 1.316 177.431 176.094 0.034 0.000 1.086 50 V CA 1.904 64.209 62.300 0.008 0.000 1.097 50 V CB -0.527 31.281 31.823 -0.026 0.000 0.762 50 V HN 1.070 nan 8.190 nan 0.000 0.470 51 T N -3.579 111.012 114.554 0.061 0.000 2.887 51 T HA 0.364 4.714 4.350 -0.000 0.000 0.292 51 T C 0.666 175.392 174.700 0.042 0.000 1.087 51 T CA -0.128 62.008 62.100 0.059 0.000 1.009 51 T CB 2.401 71.322 68.868 0.088 0.000 1.203 51 T HN 0.140 nan 8.240 nan 0.000 0.518 52 E N -0.491 119.720 120.200 0.018 0.000 2.209 52 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 52 E C 1.705 178.289 176.600 -0.026 0.000 0.993 52 E CA 0.840 57.236 56.400 -0.007 0.000 0.819 52 E CB -0.157 29.534 29.700 -0.014 0.000 0.745 52 E HN 0.538 nan 8.360 nan 0.000 0.477 53 L N -0.008 121.200 121.223 -0.025 0.000 2.191 53 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 53 L C 1.971 178.791 176.870 -0.083 0.000 1.103 53 L CA 2.031 56.811 54.840 -0.099 0.000 0.769 53 L CB -0.374 41.596 42.059 -0.149 0.000 0.908 53 L HN 0.213 nan 8.230 nan 0.000 0.438 54 G N -2.106 106.730 108.800 0.060 0.000 3.088 54 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 54 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 54 G C 1.564 176.441 174.900 -0.038 0.000 1.159 54 G CA -0.083 45.081 45.100 0.108 0.000 0.760 54 G HN 0.278 nan 8.290 nan 0.000 0.550 55 R N 0.778 121.249 120.500 -0.048 0.000 2.080 55 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 55 R C -0.289 175.948 176.300 -0.105 0.000 1.137 55 R CA 1.674 57.737 56.100 -0.061 0.000 0.943 55 R CB -1.011 29.261 30.300 -0.046 0.000 0.846 55 R HN 0.268 nan 8.270 nan 0.000 0.431 56 P HA -0.095 nan 4.420 nan 0.000 0.218 56 P C 1.222 178.361 177.300 -0.269 0.000 1.149 56 P CA 1.002 64.001 63.100 -0.168 0.000 0.817 56 P CB 0.112 31.713 31.700 -0.164 0.000 0.785 57 V N 0.242 119.936 119.914 -0.366 0.000 2.307 57 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 57 V C 2.477 178.145 176.094 -0.709 0.000 1.045 57 V CA 2.227 64.097 62.300 -0.717 0.000 1.024 57 V CB -1.784 29.568 31.823 -0.785 0.000 0.651 57 V HN 0.088 nan 8.190 nan 0.000 0.449 58 A N -0.314 122.294 122.820 -0.353 0.000 1.902 58 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 58 A C 2.182 179.751 177.584 -0.024 0.000 1.181 58 A CA 1.973 53.951 52.037 -0.098 0.000 0.623 58 A CB -0.505 18.511 19.000 0.028 0.000 0.818 58 A HN 0.625 nan 8.150 nan 0.000 0.443 59 E N -0.639 119.518 120.200 -0.071 0.000 2.051 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 59 E C 2.346 178.936 176.600 -0.016 0.000 0.991 59 E CA 1.306 57.691 56.400 -0.026 0.000 0.799 59 E CB -0.193 29.480 29.700 -0.045 0.000 0.748 59 E HN 0.613 nan 8.360 nan 0.000 0.449 60 S N -0.116 115.527 115.700 -0.095 0.000 2.356 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 60 S C 1.624 176.291 174.600 0.111 0.000 1.032 60 S CA 1.027 59.199 58.200 -0.047 0.000 1.005 60 S CB -0.232 62.876 63.200 -0.153 0.000 0.867 60 S HN 0.367 nan 8.310 nan 0.000 0.449 61 W N 2.254 123.492 121.300 -0.103 0.000 2.388 61 W HA 0.149 4.809 4.660 0.000 0.000 0.294 61 W C 2.058 178.607 176.519 0.050 0.000 1.212 61 W CA 0.306 57.586 57.345 -0.109 0.000 1.271 61 W CB -1.594 27.615 29.460 -0.418 0.000 1.126 61 W HN 0.376 nan 8.180 nan 0.000 0.535 62 N N 0.085 118.979 118.700 0.323 0.000 2.520 62 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 62 N C 1.624 177.241 175.510 0.179 0.000 1.068 62 N CA 1.519 54.736 53.050 0.278 0.000 0.911 62 N CB -0.542 38.081 38.487 0.227 0.000 0.961 62 N HN 0.136 nan 8.380 nan 0.000 0.446 63 S N -0.791 114.996 115.700 0.144 0.000 2.593 63 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 63 S C 0.497 175.154 174.600 0.095 0.000 0.966 63 S CA -0.076 58.184 58.200 0.099 0.000 0.914 63 S CB 0.219 63.462 63.200 0.071 0.000 0.776 63 S HN 0.011 nan 8.310 nan 0.000 0.523 64 Q N 1.898 121.770 119.800 0.120 0.000 2.569 64 Q HA 0.303 4.643 4.340 -0.000 0.000 0.226 64 Q C 0.674 176.725 176.000 0.085 0.000 1.136 64 Q CA -0.312 55.544 55.803 0.089 0.000 0.947 64 Q CB 1.394 30.181 28.738 0.082 0.000 1.218 64 Q HN 0.285 nan 8.270 nan 0.000 0.547 65 K N 2.803 123.245 120.400 0.069 0.000 2.103 65 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 65 K C 0.892 177.518 176.600 0.043 0.000 1.048 65 K CA 1.861 58.186 56.287 0.063 0.000 0.930 65 K CB 0.314 32.844 32.500 0.050 0.000 0.716 65 K HN 0.576 nan 8.250 nan 0.000 0.444 66 D N 0.931 121.346 120.400 0.026 0.000 2.117 66 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 66 D C 2.172 178.464 176.300 -0.013 0.000 0.987 66 D CA 0.877 54.880 54.000 0.004 0.000 0.829 66 D CB -0.631 40.168 40.800 -0.003 0.000 0.961 66 D HN 0.227 nan 8.370 nan 0.000 0.460 67 L N 0.547 121.764 121.223 -0.010 0.000 2.027 67 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 67 L C 2.481 179.333 176.870 -0.029 0.000 1.074 67 L CA 1.336 56.150 54.840 -0.044 0.000 0.745 67 L CB -0.690 41.334 42.059 -0.058 0.000 0.898 67 L HN 0.007 nan 8.230 nan 0.000 0.433 68 L N -0.706 120.547 121.223 0.051 0.000 2.083 68 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 68 L C 2.542 179.429 176.870 0.027 0.000 1.083 68 L CA 1.505 56.393 54.840 0.080 0.000 0.752 68 L CB -0.737 41.431 42.059 0.181 0.000 0.899 68 L HN 0.386 nan 8.230 nan 0.000 0.433 69 E N -0.212 120.001 120.200 0.021 0.000 2.110 69 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 69 E C 2.164 178.742 176.600 -0.036 0.000 0.988 69 E CA 1.156 57.561 56.400 0.009 0.000 0.804 69 E CB -0.033 29.672 29.700 0.009 0.000 0.745 69 E HN 0.490 nan 8.360 nan 0.000 0.458 70 Q N 0.883 120.638 119.800 -0.074 0.000 2.046 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 70 Q C 1.842 177.726 176.000 -0.194 0.000 0.975 70 Q CA 1.138 56.870 55.803 -0.119 0.000 0.836 70 Q CB 0.194 28.857 28.738 -0.127 0.000 0.896 70 Q HN -0.030 nan 8.270 nan 0.000 0.428 71 K N 0.617 120.848 120.400 -0.281 0.000 2.147 71 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 71 K C 2.020 178.447 176.600 -0.288 0.000 1.049 71 K CA 1.141 57.123 56.287 -0.508 0.000 0.936 71 K CB -0.207 31.602 32.500 -1.151 0.000 0.722 71 K HN 0.293 nan 8.250 nan 0.000 0.446 72 R N -0.212 120.263 120.500 -0.040 0.000 2.280 72 R HA -0.021 4.319 4.340 -0.000 0.000 0.207 72 R C 1.991 178.322 176.300 0.051 0.000 1.043 72 R CA 0.890 57.088 56.100 0.163 0.000 1.006 72 R CB -0.128 30.274 30.300 0.171 0.000 0.885 72 R HN 0.219 nan 8.270 nan 0.000 0.467 73 G N -0.326 108.447 108.800 -0.045 0.000 2.986 73 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.213 73 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.213 73 G C 1.113 175.952 174.900 -0.103 0.000 1.156 73 G CA -0.272 44.797 45.100 -0.050 0.000 0.763 73 G HN 0.092 nan 8.290 nan 0.000 0.547 74 Q N 0.772 120.428 119.800 -0.240 0.000 2.170 74 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 74 Q C 2.951 178.832 176.000 -0.199 0.000 0.976 74 Q CA 1.544 57.110 55.803 -0.395 0.000 0.858 74 Q CB -0.666 27.375 28.738 -1.161 0.000 0.907 74 Q HN 0.569 nan 8.270 nan 0.000 0.433 75 V N -0.958 118.906 119.914 -0.084 0.000 2.568 75 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 75 V C 1.374 177.507 176.094 0.066 0.000 1.072 75 V CA 2.147 64.475 62.300 0.047 0.000 1.084 75 V CB -0.381 31.502 31.823 0.100 0.000 0.676 75 V HN 0.049 nan 8.190 nan 0.000 0.469 76 D N 0.461 120.888 120.400 0.045 0.000 2.414 76 D HA 0.013 4.653 4.640 -0.000 0.000 0.237 76 D C 2.045 178.398 176.300 0.089 0.000 0.975 76 D CA 1.126 55.167 54.000 0.068 0.000 0.917 76 D CB -0.402 40.427 40.800 0.048 0.000 1.061 76 D HN 0.413 nan 8.370 nan 0.000 0.480 77 N N -0.224 118.504 118.700 0.047 0.000 2.459 77 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 77 N C 1.201 176.768 175.510 0.096 0.000 1.046 77 N CA 0.609 53.681 53.050 0.037 0.000 0.904 77 N CB 0.360 38.829 38.487 -0.030 0.000 0.964 77 N HN 0.301 nan 8.380 nan 0.000 0.444 78 Y N 0.092 120.367 120.300 -0.043 0.000 2.740 78 Y HA 0.163 4.713 4.550 -0.000 0.000 0.257 78 Y C 2.232 178.209 175.900 0.128 0.000 1.064 78 Y CA 0.187 58.280 58.100 -0.011 0.000 1.351 78 Y CB -0.531 37.828 38.460 -0.170 0.000 1.439 78 Y HN -0.077 nan 8.280 nan 0.000 0.488 79 C N 1.900 121.203 119.300 0.005 0.000 2.455 79 C HA -0.114 4.346 4.460 -0.000 0.000 0.281 79 C C 2.641 177.832 174.990 0.335 0.000 1.237 79 C CA 1.617 60.691 59.018 0.095 0.000 1.726 79 C CB -1.274 26.513 27.740 0.079 0.000 2.068 79 C HN 0.517 nan 8.230 nan 0.000 0.466 80 R N -0.366 120.298 120.500 0.273 0.000 2.096 80 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 80 R C 2.127 178.524 176.300 0.161 0.000 1.127 80 R CA 1.803 58.038 56.100 0.225 0.000 0.968 80 R CB -0.622 29.762 30.300 0.140 0.000 0.861 80 R HN 0.731 nan 8.270 nan 0.000 0.440 81 H N 1.175 120.293 119.070 0.079 0.000 2.267 81 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 81 H C 1.783 177.131 175.328 0.033 0.000 1.080 81 H CA 2.058 58.137 56.048 0.051 0.000 1.278 81 H CB -0.033 29.758 29.762 0.048 0.000 1.365 81 H HN 0.078 nan 8.280 nan 0.000 0.489 82 N N -0.376 118.383 118.700 0.098 0.000 2.166 82 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 82 N C 1.748 177.202 175.510 -0.093 0.000 1.019 82 N CA 1.313 54.361 53.050 -0.004 0.000 0.856 82 N CB -0.770 37.690 38.487 -0.045 0.000 0.993 82 N HN 0.464 nan 8.380 nan 0.000 0.426 83 Y N 1.375 121.549 120.300 -0.209 0.000 2.128 83 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 83 Y C 2.367 178.069 175.900 -0.330 0.000 1.154 83 Y CA 1.986 59.837 58.100 -0.416 0.000 1.149 83 Y CB -0.717 37.321 38.460 -0.703 0.000 0.976 83 Y HN 0.055 nan 8.280 nan 0.000 0.505 84 G N -0.919 107.868 108.800 -0.022 0.000 2.432 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 84 G C 1.657 176.445 174.900 -0.187 0.000 1.135 84 G CA 1.284 46.332 45.100 -0.085 0.000 0.767 84 G HN 0.379 nan 8.290 nan 0.000 0.550 85 V N 0.681 120.457 119.914 -0.230 0.000 2.379 85 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 85 V C 2.884 178.875 176.094 -0.171 0.000 1.044 85 V CA 1.823 64.024 62.300 -0.166 0.000 1.036 85 V CB 0.194 31.941 31.823 -0.127 0.000 0.664 85 V HN 0.424 nan 8.190 nan 0.000 0.453 86 V N -0.570 119.114 119.914 -0.382 0.000 3.644 86 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 86 V C 2.169 177.634 176.094 -1.048 0.000 1.277 86 V CA 1.052 62.829 62.300 -0.872 0.000 1.096 86 V CB -0.037 31.340 31.823 -0.744 0.000 0.828 86 V HN 0.654 nan 8.190 nan 0.000 0.446 87 E N 1.892 121.638 120.200 -0.757 0.000 2.130 87 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 87 E C 2.153 178.474 176.600 -0.465 0.000 0.998 87 E CA 2.178 58.141 56.400 -0.728 0.000 0.806 87 E CB -1.041 28.192 29.700 -0.779 0.000 0.738 87 E HN 0.542 nan 8.360 nan 0.000 0.459 88 S N -0.262 115.242 115.700 -0.326 0.000 2.400 88 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 88 S C 1.253 175.818 174.600 -0.059 0.000 1.025 88 S CA 1.287 59.411 58.200 -0.126 0.000 0.993 88 S CB -0.460 62.735 63.200 -0.007 0.000 0.808 88 S HN 0.573 nan 8.310 nan 0.000 0.478 89 F N 0.409 120.258 119.950 -0.169 0.000 2.654 89 F HA 0.477 5.004 4.527 -0.000 0.000 0.303 89 F C 1.210 176.855 175.800 -0.258 0.000 1.099 89 F CA 0.278 58.151 58.000 -0.210 0.000 1.270 89 F CB -0.392 38.456 39.000 -0.254 0.000 1.024 89 F HN 0.186 nan 8.300 nan 0.000 0.548 90 T N -3.793 110.548 114.554 -0.355 0.000 3.425 90 T HA 0.115 4.465 4.350 -0.000 0.000 0.225 90 T C 1.489 176.207 174.700 0.030 0.000 0.992 90 T CA 0.822 62.840 62.100 -0.137 0.000 1.174 90 T CB -0.754 67.983 68.868 -0.218 0.000 1.240 90 T HN -0.049 nan 8.240 nan 0.000 0.350 91 V N 2.664 122.491 119.914 -0.145 0.000 2.392 91 V HA -0.136 3.983 4.120 -0.000 0.000 0.249 91 V C 2.432 178.531 176.094 0.008 0.000 1.059 91 V CA 2.059 64.310 62.300 -0.082 0.000 1.051 91 V CB -0.900 30.771 31.823 -0.254 0.000 0.658 91 V HN 0.582 nan 8.190 nan 0.000 0.455 92 Q N -0.516 119.267 119.800 -0.028 0.000 2.280 92 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 92 Q C 1.048 177.099 176.000 0.084 0.000 0.890 92 Q CA -0.261 55.556 55.803 0.024 0.000 0.947 92 Q CB 0.195 28.926 28.738 -0.012 0.000 1.081 92 Q HN 0.533 nan 8.270 nan 0.000 0.502 93 R N 1.673 122.253 120.500 0.133 0.000 2.401 93 R HA 0.146 4.486 4.340 -0.000 0.000 0.299 93 R C -0.731 175.770 176.300 0.334 0.000 1.064 93 R CA 0.359 56.562 56.100 0.171 0.000 1.000 93 R CB 0.457 30.791 30.300 0.057 0.000 0.973 93 R HN 0.004 nan 8.270 nan 0.000 0.438 94 R N 3.501 124.167 120.500 0.276 0.000 2.515 94 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 94 R C -1.596 174.898 176.300 0.324 0.000 1.046 94 R CA -0.740 55.564 56.100 0.340 0.000 0.914 94 R CB 2.445 32.887 30.300 0.238 0.000 1.191 94 R HN 0.325 nan 8.270 nan 0.000 0.435 95 V N 4.536 124.691 119.914 0.402 0.000 2.443 95 V HA 0.215 4.335 4.120 -0.000 0.000 0.293 95 V C 0.193 176.437 176.094 0.251 0.000 1.021 95 V CA -1.040 61.433 62.300 0.287 0.000 0.848 95 V CB 1.237 33.200 31.823 0.233 0.000 0.998 95 V HN 0.759 nan 8.190 nan 0.000 0.424 96 H N 5.170 124.329 119.070 0.148 0.000 2.771 96 H HA 0.375 4.931 4.556 0.000 0.000 0.364 96 H C -2.610 172.740 175.328 0.036 0.000 1.133 96 H CA -2.179 53.905 56.048 0.060 0.000 1.423 96 H CB 0.698 30.495 29.762 0.059 0.000 1.425 96 H HN 0.366 nan 8.280 nan 0.000 0.606 97 P HA 0.127 nan 4.420 nan 0.000 0.281 97 P C -0.550 176.758 177.300 0.013 0.000 1.249 97 P CA -0.525 62.570 63.100 -0.010 0.000 0.810 97 P CB 1.363 32.968 31.700 -0.157 0.000 1.008 98 Q N 1.250 121.074 119.800 0.040 0.000 2.303 98 Q HA 0.408 4.748 4.340 -0.000 0.000 0.257 98 Q C -1.162 174.881 176.000 0.072 0.000 0.941 98 Q CA -0.653 55.182 55.803 0.054 0.000 0.931 98 Q CB 0.855 29.619 28.738 0.043 0.000 1.215 98 Q HN 0.225 nan 8.270 nan 0.000 0.437 99 V N 3.317 123.269 119.914 0.064 0.000 2.459 99 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 99 V C -0.104 176.036 176.094 0.076 0.000 1.029 99 V CA -0.523 61.806 62.300 0.048 0.000 0.874 99 V CB 1.779 33.603 31.823 0.002 0.000 0.985 99 V HN 0.833 nan 8.190 nan 0.000 0.438 100 T N 3.334 117.948 114.554 0.100 0.000 2.889 100 T HA 0.681 5.031 4.350 -0.000 0.000 0.315 100 T C -1.665 173.140 174.700 0.176 0.000 1.291 100 T CA -0.273 61.920 62.100 0.156 0.000 1.028 100 T CB 1.872 70.855 68.868 0.192 0.000 1.235 100 T HN 0.378 nan 8.240 nan 0.000 0.491 101 V N 5.093 125.150 119.914 0.240 0.000 2.540 101 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 101 V C -1.250 174.999 176.094 0.258 0.000 1.035 101 V CA -0.710 61.714 62.300 0.207 0.000 0.873 101 V CB 1.245 33.266 31.823 0.329 0.000 0.992 101 V HN 0.889 nan 8.190 nan 0.000 0.428 102 Y N 4.277 124.587 120.300 0.015 0.000 2.534 102 Y HA 0.882 5.432 4.550 -0.000 0.000 0.345 102 Y C -3.104 172.632 175.900 -0.273 0.000 1.031 102 Y CA -3.268 54.793 58.100 -0.064 0.000 1.022 102 Y CB 1.930 40.414 38.460 0.040 0.000 1.292 102 Y HN 0.427 nan 8.280 nan 0.000 0.459 103 P HA 0.497 nan 4.420 nan 0.000 0.282 103 P C -1.167 176.152 177.300 0.030 0.000 1.249 103 P CA -0.126 62.827 63.100 -0.245 0.000 0.806 103 P CB 1.831 33.412 31.700 -0.199 0.000 0.984 104 A N 2.866 125.653 122.820 -0.054 0.000 2.356 104 A HA 0.504 4.824 4.320 -0.000 0.000 0.310 104 A C 0.072 177.642 177.584 -0.024 0.000 1.075 104 A CA -0.753 51.304 52.037 0.034 0.000 0.746 104 A CB 1.164 20.189 19.000 0.043 0.000 1.221 104 A HN 0.410 nan 8.150 nan 0.000 0.443 112 H N 1.289 120.380 119.070 0.035 0.000 2.961 112 H HA 0.342 4.898 4.556 -0.000 0.000 0.371 112 H C -0.605 174.688 175.328 -0.058 0.000 1.190 112 H CA -0.752 55.310 56.048 0.024 0.000 1.138 112 H CB 1.884 31.649 29.762 0.004 0.000 1.816 112 H HN 0.396 nan 8.280 nan 0.000 0.551 113 N N 1.453 120.196 118.700 0.072 0.000 2.399 113 N HA 0.316 5.056 4.740 -0.000 0.000 0.280 113 N C -0.487 174.930 175.510 -0.155 0.000 1.008 113 N CA -0.594 52.428 53.050 -0.047 0.000 0.894 113 N CB 1.899 40.361 38.487 -0.042 0.000 1.273 113 N HN 0.250 nan 8.380 nan 0.000 0.486 114 L N 2.002 123.109 121.223 -0.193 0.000 2.371 114 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 114 L C 0.023 176.642 176.870 -0.419 0.000 1.124 114 L CA -0.755 53.899 54.840 -0.311 0.000 0.816 114 L CB 0.581 42.488 42.059 -0.253 0.000 1.129 114 L HN 0.315 nan 8.230 nan 0.000 0.448 115 L N 3.549 124.409 121.223 -0.606 0.000 2.331 115 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 115 L C -0.329 176.261 176.870 -0.467 0.000 1.106 115 L CA -0.400 54.033 54.840 -0.679 0.000 0.824 115 L CB 1.180 42.685 42.059 -0.923 0.000 1.142 115 L HN 0.290 nan 8.230 nan 0.000 0.443 116 V N 2.578 122.229 119.914 -0.437 0.000 2.495 116 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 116 V C -0.312 175.676 176.094 -0.177 0.000 1.031 116 V CA -0.630 61.460 62.300 -0.350 0.000 0.871 116 V CB 1.972 33.334 31.823 -0.768 0.000 0.988 116 V HN 0.888 nan 8.190 nan 0.000 0.432 117 c N 4.843 123.519 118.600 0.127 0.000 2.255 117 c HA 0.634 5.204 4.570 -0.000 0.000 0.326 117 c C 0.747 174.839 174.090 0.004 0.000 1.258 117 c CA -0.245 56.090 56.329 0.010 0.000 1.676 117 c CB 0.006 42.372 42.510 -0.241 0.000 2.314 117 c HN 0.941 nan 8.230 nan 0.000 0.509 118 S N 4.608 120.342 115.700 0.056 0.000 2.457 118 S HA 0.687 5.157 4.470 -0.000 0.000 0.289 118 S C -0.727 173.939 174.600 0.110 0.000 1.163 118 S CA -0.428 57.854 58.200 0.137 0.000 1.078 118 S CB 0.656 64.014 63.200 0.264 0.000 0.987 118 S HN 0.710 nan 8.310 nan 0.000 0.482 119 V N 5.627 125.621 119.914 0.133 0.000 2.349 119 V HA 0.593 4.713 4.120 -0.000 0.000 0.284 119 V C -0.026 176.271 176.094 0.338 0.000 1.014 119 V CA -0.569 61.823 62.300 0.153 0.000 0.826 119 V CB 0.828 32.679 31.823 0.045 0.000 1.009 119 V HN 0.975 nan 8.190 nan 0.000 0.431 120 S N 2.279 118.148 115.700 0.282 0.000 2.704 120 S HA 0.845 5.315 4.470 -0.000 0.000 0.296 120 S C 0.779 175.491 174.600 0.186 0.000 1.138 120 S CA -0.091 58.248 58.200 0.232 0.000 0.875 120 S CB 1.833 65.102 63.200 0.115 0.000 1.151 120 S HN 2.097 nan 8.310 nan 0.000 0.500 121 G N 0.329 109.148 108.800 0.032 0.000 2.203 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 121 G C -0.174 174.766 174.900 0.067 0.000 1.012 121 G CA 0.808 45.912 45.100 0.007 0.000 0.749 121 G HN 1.447 nan 8.290 nan 0.000 0.512 122 F N -1.616 118.380 119.950 0.078 0.000 2.408 122 F HA 0.868 5.395 4.527 -0.000 0.000 0.325 122 F C -0.167 175.859 175.800 0.376 0.000 1.082 122 F CA -2.531 55.508 58.000 0.064 0.000 1.032 122 F CB 1.075 39.922 39.000 -0.256 0.000 1.259 122 F HN 0.142 nan 8.300 nan 0.000 0.503 123 Y N 2.047 122.663 120.300 0.526 0.000 2.480 123 Y HA 0.425 4.975 4.550 -0.000 0.000 0.329 123 Y C -2.870 173.381 175.900 0.586 0.000 1.127 123 Y CA -2.320 56.124 58.100 0.574 0.000 1.037 123 Y CB 2.184 40.910 38.460 0.442 0.000 1.320 123 Y HN 0.527 nan 8.280 nan 0.000 0.446 124 P HA 0.171 nan 4.420 nan 0.000 0.293 124 P C 0.394 177.511 177.300 -0.306 0.000 1.298 124 P CA 0.470 63.138 63.100 -0.721 0.000 0.757 124 P CB 0.944 32.318 31.700 -0.545 0.000 1.262 125 G N -0.478 107.802 108.800 -0.867 0.000 2.484 125 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 125 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 125 G C 0.629 175.342 174.900 -0.311 0.000 1.130 125 G CA 0.386 44.821 45.100 -1.109 0.000 0.784 125 G HN 0.680 nan 8.290 nan 0.000 0.543 126 S N -0.201 115.348 115.700 -0.252 0.000 2.515 126 S HA 0.518 4.988 4.470 -0.000 0.000 0.285 126 S C -0.363 174.178 174.600 -0.098 0.000 1.265 126 S CA -0.411 57.690 58.200 -0.164 0.000 1.079 126 S CB 1.128 64.216 63.200 -0.185 0.000 0.877 126 S HN 0.302 nan 8.310 nan 0.000 0.493 127 I N 0.996 121.521 120.570 -0.074 0.000 2.984 127 I HA 0.546 4.716 4.170 -0.000 0.000 0.303 127 I C -1.836 174.227 176.117 -0.090 0.000 1.381 127 I CA -0.566 60.673 61.300 -0.102 0.000 0.988 127 I CB 2.368 40.194 38.000 -0.291 0.000 1.307 127 I HN 0.726 nan 8.210 nan 0.000 0.460 128 E N 4.329 124.473 120.200 -0.092 0.000 2.241 128 E HA 0.601 4.951 4.350 -0.000 0.000 0.263 128 E C -1.952 174.602 176.600 -0.075 0.000 0.882 128 E CA -0.426 55.936 56.400 -0.063 0.000 0.769 128 E CB 2.028 31.704 29.700 -0.040 0.000 1.185 128 E HN 0.290 nan 8.360 nan 0.000 0.415 129 V N 5.284 125.155 119.914 -0.072 0.000 2.448 129 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 129 V C -0.157 175.886 176.094 -0.085 0.000 1.025 129 V CA -0.745 61.494 62.300 -0.103 0.000 0.859 129 V CB 1.602 33.351 31.823 -0.123 0.000 0.988 129 V HN 0.600 nan 8.190 nan 0.000 0.431 130 R N 2.646 123.094 120.500 -0.086 0.000 2.750 130 R HA 0.543 4.883 4.340 -0.000 0.000 0.281 130 R C -1.706 174.547 176.300 -0.079 0.000 0.972 130 R CA -0.554 55.508 56.100 -0.063 0.000 0.912 130 R CB 2.522 32.814 30.300 -0.014 0.000 1.187 130 R HN 0.640 nan 8.270 nan 0.000 0.464 131 W N 1.864 123.106 121.300 -0.096 0.000 2.551 131 W HA 0.483 5.143 4.660 0.000 0.000 0.330 131 W C -0.723 175.700 176.519 -0.159 0.000 1.063 131 W CA -0.311 57.035 57.345 0.002 0.000 1.222 131 W CB 1.196 30.646 29.460 -0.016 0.000 1.349 131 W HN 0.355 nan 8.180 nan 0.000 0.536 132 F N 1.904 122.108 119.950 0.423 0.000 2.563 132 F HA 0.517 5.044 4.527 0.000 0.000 0.316 132 F C -0.001 175.963 175.800 0.274 0.000 1.076 132 F CA -1.320 56.833 58.000 0.255 0.000 0.921 132 F CB 2.093 41.181 39.000 0.147 0.000 1.209 132 F HN 0.077 nan 8.300 nan 0.000 0.462 133 R N 2.513 123.201 120.500 0.313 0.000 2.388 133 R HA 0.315 4.655 4.340 -0.000 0.000 0.314 133 R C -0.528 175.797 176.300 0.041 0.000 0.959 133 R CA -0.357 55.811 56.100 0.114 0.000 0.851 133 R CB 0.320 30.689 30.300 0.115 0.000 1.168 133 R HN 0.823 nan 8.270 nan 0.000 0.472 134 N N 3.255 121.928 118.700 -0.044 0.000 2.716 134 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 134 N C 0.570 176.105 175.510 0.042 0.000 1.033 134 N CA 1.641 54.675 53.050 -0.028 0.000 0.727 134 N CB -0.855 37.596 38.487 -0.059 0.000 0.950 134 N HN 1.106 nan 8.380 nan 0.000 0.541 135 G N -1.598 107.266 108.800 0.107 0.000 2.234 135 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 135 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 135 G C -0.210 174.854 174.900 0.272 0.000 0.997 135 G CA 0.210 45.384 45.100 0.123 0.000 0.623 135 G HN 0.382 nan 8.290 nan 0.000 0.514 136 Q N 0.998 120.948 119.800 0.251 0.000 2.278 136 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 136 Q C 0.072 176.178 176.000 0.177 0.000 0.928 136 Q CA -0.452 55.478 55.803 0.212 0.000 0.932 136 Q CB 1.729 30.527 28.738 0.099 0.000 1.221 136 Q HN 0.692 nan 8.270 nan 0.000 0.434 137 E N 2.417 122.612 120.200 -0.009 0.000 2.344 137 E HA -0.015 4.335 4.350 -0.000 0.000 0.270 137 E C -0.589 175.873 176.600 -0.230 0.000 1.021 137 E CA -0.079 56.005 56.400 -0.526 0.000 0.887 137 E CB 0.665 29.921 29.700 -0.739 0.000 0.997 137 E HN 0.243 nan 8.360 nan 0.000 0.429 138 E N 4.718 124.804 120.200 -0.190 0.000 1.932 138 E HA 0.036 4.386 4.350 -0.000 0.000 0.259 138 E C 0.009 176.558 176.600 -0.084 0.000 1.099 138 E CA -0.063 56.296 56.400 -0.069 0.000 0.970 138 E CB 0.751 30.450 29.700 -0.002 0.000 1.143 138 E HN 0.495 nan 8.360 nan 0.000 0.441 139 K N -0.072 120.271 120.400 -0.094 0.000 2.211 139 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 139 K C 1.535 178.110 176.600 -0.041 0.000 1.050 139 K CA 1.412 57.654 56.287 -0.076 0.000 0.945 139 K CB 0.249 32.709 32.500 -0.067 0.000 0.732 139 K HN 0.273 nan 8.250 nan 0.000 0.451 140 T N -3.994 110.539 114.554 -0.035 0.000 3.091 140 T HA 0.163 4.513 4.350 -0.000 0.000 0.277 140 T C 0.966 175.648 174.700 -0.031 0.000 0.996 140 T CA -0.315 61.769 62.100 -0.027 0.000 0.897 140 T CB 1.065 69.919 68.868 -0.024 0.000 1.109 140 T HN 0.085 nan 8.240 nan 0.000 0.534 141 G N 1.089 109.866 108.800 -0.038 0.000 3.959 141 G HA2 0.543 4.503 3.960 -0.000 0.000 0.298 141 G HA3 0.543 4.503 3.960 -0.000 0.000 0.298 141 G C -0.444 174.414 174.900 -0.071 0.000 1.211 141 G CA -0.268 44.796 45.100 -0.060 0.000 1.001 141 G HN 0.435 nan 8.290 nan 0.000 0.561 142 V N -0.028 119.870 119.914 -0.027 0.000 2.735 142 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 142 V C -0.687 175.414 176.094 0.011 0.000 1.061 142 V CA -0.903 61.403 62.300 0.008 0.000 0.913 142 V CB 2.182 34.069 31.823 0.107 0.000 1.005 142 V HN -0.003 nan 8.190 nan 0.000 0.428 143 V N 3.085 123.008 119.914 0.014 0.000 2.876 143 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 143 V C -0.450 175.667 176.094 0.038 0.000 1.085 143 V CA 0.113 62.421 62.300 0.014 0.000 0.945 143 V CB 2.495 34.313 31.823 -0.008 0.000 1.017 143 V HN 1.034 nan 8.190 nan 0.000 0.428 144 S N 1.981 117.705 115.700 0.039 0.000 2.651 144 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 144 S C 0.852 175.481 174.600 0.048 0.000 1.148 144 S CA 0.227 58.458 58.200 0.052 0.000 0.837 144 S CB 2.041 65.276 63.200 0.058 0.000 1.138 144 S HN 1.178 nan 8.310 nan 0.000 0.478 145 T N 0.095 114.686 114.554 0.060 0.000 3.067 145 T HA 0.486 4.836 4.350 -0.000 0.000 0.261 145 T C 1.296 176.033 174.700 0.063 0.000 1.110 145 T CA 0.773 62.909 62.100 0.060 0.000 1.113 145 T CB -0.970 67.941 68.868 0.072 0.000 0.917 145 T HN 1.879 nan 8.240 nan 0.000 0.499 146 G N 1.075 109.916 108.800 0.068 0.000 2.728 146 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.294 146 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.294 146 G C -0.838 174.122 174.900 0.100 0.000 1.342 146 G CA -0.531 44.610 45.100 0.069 0.000 0.866 146 G HN 0.714 nan 8.290 nan 0.000 0.534 147 L N 0.300 121.585 121.223 0.104 0.000 2.360 147 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 147 L C 0.468 177.445 176.870 0.179 0.000 1.121 147 L CA -0.141 54.791 54.840 0.153 0.000 0.845 147 L CB 0.355 42.476 42.059 0.103 0.000 1.143 147 L HN 0.464 nan 8.230 nan 0.000 0.452 148 I N 5.403 126.099 120.570 0.210 0.000 2.362 148 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 148 I C -0.278 175.971 176.117 0.221 0.000 0.994 148 I CA -0.591 60.812 61.300 0.171 0.000 1.158 148 I CB 1.131 39.188 38.000 0.094 0.000 1.315 148 I HN 0.606 nan 8.210 nan 0.000 0.451 149 H N 6.930 126.028 119.070 0.045 0.000 2.562 149 H HA 0.269 4.825 4.556 -0.000 0.000 0.314 149 H C -0.041 175.134 175.328 -0.256 0.000 1.079 149 H CA -0.532 55.376 56.048 -0.233 0.000 1.349 149 H CB 1.190 30.839 29.762 -0.188 0.000 1.432 149 H HN 0.577 nan 8.280 nan 0.000 0.479 150 N N 3.310 121.643 118.700 -0.612 0.000 2.398 150 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 150 N C 1.357 176.491 175.510 -0.627 0.000 1.122 150 N CA 0.797 53.556 53.050 -0.484 0.000 0.866 150 N CB 0.692 38.998 38.487 -0.302 0.000 0.970 150 N HN 0.959 nan 8.380 nan 0.000 0.462 151 G N 2.178 110.215 108.800 -1.271 0.000 2.155 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 151 G C -0.069 174.598 174.900 -0.389 0.000 0.983 151 G CA 0.755 45.339 45.100 -0.860 0.000 0.676 151 G HN 0.544 nan 8.290 nan 0.000 0.528 152 D N -2.479 117.735 120.400 -0.310 0.000 2.740 152 D HA 0.260 4.900 4.640 -0.000 0.000 0.301 152 D C 0.557 176.954 176.300 0.162 0.000 1.408 152 D CA -0.933 53.050 54.000 -0.029 0.000 0.808 152 D CB -0.965 39.809 40.800 -0.044 0.000 1.128 152 D HN 0.650 nan 8.370 nan 0.000 0.465 153 W N 0.486 121.736 121.300 -0.082 0.000 3.750 153 W HA -0.223 4.437 4.660 0.000 0.000 0.329 153 W C -0.027 176.506 176.519 0.024 0.000 1.247 153 W CA 0.950 58.258 57.345 -0.062 0.000 0.698 153 W CB -2.555 26.779 29.460 -0.210 0.000 2.324 153 W HN 0.376 nan 8.180 nan 0.000 1.357 154 T N -3.259 111.307 114.554 0.020 0.000 2.868 154 T HA 0.833 5.183 4.350 -0.000 0.000 0.306 154 T C -0.685 173.778 174.700 -0.394 0.000 1.224 154 T CA -0.949 61.143 62.100 -0.013 0.000 1.012 154 T CB 2.405 71.254 68.868 -0.032 0.000 1.221 154 T HN -0.019 nan 8.240 nan 0.000 0.499 155 F N 0.376 120.084 119.950 -0.403 0.000 2.664 155 F HA 0.795 5.322 4.527 -0.000 0.000 0.329 155 F C -0.007 175.276 175.800 -0.861 0.000 1.090 155 F CA -0.783 56.856 58.000 -0.601 0.000 0.978 155 F CB 2.320 40.850 39.000 -0.782 0.000 1.378 155 F HN 0.983 nan 8.300 nan 0.000 0.495 156 Q N -0.648 119.014 119.800 -0.230 0.000 2.630 156 Q HA 0.741 5.081 4.340 -0.000 0.000 0.295 156 Q C -1.730 174.411 176.000 0.235 0.000 0.944 156 Q CA -1.001 54.827 55.803 0.042 0.000 0.766 156 Q CB 2.677 31.442 28.738 0.046 0.000 1.471 156 Q HN 0.663 nan 8.270 nan 0.000 0.416 157 T N 0.303 115.034 114.554 0.295 0.000 2.957 157 T HA 0.508 4.858 4.350 -0.000 0.000 0.336 157 T C -1.949 172.849 174.700 0.164 0.000 1.462 157 T CA -0.590 61.641 62.100 0.218 0.000 1.073 157 T CB 1.276 70.287 68.868 0.237 0.000 1.319 157 T HN 0.556 nan 8.240 nan 0.000 0.485 158 L N 3.582 124.879 121.223 0.124 0.000 2.341 158 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 158 L C -0.780 176.143 176.870 0.089 0.000 1.005 158 L CA -1.137 53.766 54.840 0.104 0.000 0.818 158 L CB 2.113 44.235 42.059 0.106 0.000 1.259 158 L HN 0.396 nan 8.230 nan 0.000 0.418 159 V N 4.196 124.167 119.914 0.096 0.000 2.409 159 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 159 V C -0.111 176.154 176.094 0.285 0.000 1.017 159 V CA -0.312 62.078 62.300 0.150 0.000 0.841 159 V CB 1.742 33.629 31.823 0.106 0.000 1.003 159 V HN 0.769 nan 8.190 nan 0.000 0.426 160 M N 5.290 124.981 119.600 0.151 0.000 2.209 160 M HA 0.585 5.065 4.480 -0.000 0.000 0.355 160 M C -1.023 175.192 176.300 -0.142 0.000 1.171 160 M CA -0.889 54.421 55.300 0.017 0.000 1.069 160 M CB 1.488 34.044 32.600 -0.073 0.000 1.622 160 M HN 0.610 nan 8.290 nan 0.000 0.459 161 L N 5.324 126.221 121.223 -0.543 0.000 2.281 161 L HA 0.257 4.597 4.340 -0.000 0.000 0.285 161 L C 0.595 177.173 176.870 -0.486 0.000 1.074 161 L CA 0.674 55.043 54.840 -0.784 0.000 0.817 161 L CB 0.664 41.795 42.059 -1.546 0.000 1.168 161 L HN 0.828 nan 8.230 nan 0.000 0.434 162 E N 1.783 121.796 120.200 -0.312 0.000 2.285 162 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 162 E C 0.010 176.467 176.600 -0.239 0.000 0.997 162 E CA 0.436 56.699 56.400 -0.228 0.000 0.845 162 E CB -0.078 29.535 29.700 -0.144 0.000 0.782 162 E HN 0.709 nan 8.360 nan 0.000 0.491 163 T N 2.225 116.616 114.554 -0.271 0.000 2.888 163 T HA 0.078 4.428 4.350 -0.000 0.000 0.301 163 T C 0.227 174.745 174.700 -0.304 0.000 1.001 163 T CA -0.229 61.734 62.100 -0.229 0.000 1.147 163 T CB 1.263 70.034 68.868 -0.163 0.000 0.931 163 T HN -0.163 nan 8.240 nan 0.000 0.541 164 V N 7.577 127.346 119.914 -0.243 0.000 2.529 164 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 164 V C -1.812 174.126 176.094 -0.259 0.000 1.028 164 V CA -1.435 60.692 62.300 -0.288 0.000 1.074 164 V CB 0.041 31.660 31.823 -0.339 0.000 0.958 164 V HN 0.730 nan 8.190 nan 0.000 0.481 165 P HA 0.243 nan 4.420 nan 0.000 0.271 165 P C -0.553 176.796 177.300 0.083 0.000 1.220 165 P CA -0.124 62.848 63.100 -0.214 0.000 0.768 165 P CB 0.427 31.966 31.700 -0.269 0.000 0.848 166 R N 1.726 122.396 120.500 0.284 0.000 2.437 166 R HA 0.301 4.641 4.340 -0.000 0.000 0.310 166 R C -0.038 176.389 176.300 0.212 0.000 0.955 166 R CA -0.668 55.547 56.100 0.191 0.000 0.851 166 R CB 1.126 31.509 30.300 0.138 0.000 1.161 166 R HN 0.522 nan 8.270 nan 0.000 0.446 167 S N 0.464 116.263 115.700 0.165 0.000 2.563 167 S HA 0.234 4.704 4.470 -0.000 0.000 0.294 167 S C 1.231 175.888 174.600 0.095 0.000 1.279 167 S CA 0.623 58.906 58.200 0.138 0.000 1.069 167 S CB 0.624 63.887 63.200 0.104 0.000 0.828 167 S HN 0.942 nan 8.310 nan 0.000 0.497 168 G N 2.367 111.214 108.800 0.077 0.000 2.284 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 168 G C -0.176 174.727 174.900 0.006 0.000 1.009 168 G CA -0.029 45.092 45.100 0.035 0.000 0.625 168 G HN 0.770 nan 8.290 nan 0.000 0.501 169 E N 0.050 120.250 120.200 0.001 0.000 2.318 169 E HA 0.542 4.892 4.350 -0.000 0.000 0.265 169 E C -0.441 176.027 176.600 -0.221 0.000 1.069 169 E CA -0.444 55.865 56.400 -0.151 0.000 0.893 169 E CB 2.270 31.816 29.700 -0.257 0.000 1.076 169 E HN 0.139 nan 8.360 nan 0.000 0.414 170 V N 2.910 122.631 119.914 -0.322 0.000 2.448 170 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 170 V C -1.185 174.741 176.094 -0.280 0.000 1.025 170 V CA -0.747 61.452 62.300 -0.168 0.000 0.859 170 V CB 0.441 32.238 31.823 -0.044 0.000 0.988 170 V HN 0.524 nan 8.190 nan 0.000 0.431 171 Y N 1.838 122.316 120.300 0.297 0.000 2.352 171 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 171 Y C 0.630 176.832 175.900 0.504 0.000 0.992 171 Y CA -0.622 57.710 58.100 0.387 0.000 1.100 171 Y CB 2.150 40.797 38.460 0.312 0.000 1.192 171 Y HN 0.535 nan 8.280 nan 0.000 0.458 172 T N 2.460 117.390 114.554 0.627 0.000 2.824 172 T HA 0.276 4.626 4.350 -0.000 0.000 0.282 172 T C -1.093 173.727 174.700 0.201 0.000 0.993 172 T CA -0.580 61.744 62.100 0.373 0.000 0.967 172 T CB 1.015 69.987 68.868 0.173 0.000 0.960 172 T HN 0.783 nan 8.240 nan 0.000 0.441 173 c N 4.303 122.757 118.600 -0.244 0.000 2.307 173 c HA 0.596 5.166 4.570 -0.000 0.000 0.340 173 c C 0.040 173.973 174.090 -0.260 0.000 1.275 173 c CA -0.311 55.601 56.329 -0.695 0.000 1.811 173 c CB -0.335 41.575 42.510 -0.998 0.000 2.372 173 c HN 0.940 nan 8.230 nan 0.000 0.531 174 Q N 4.370 124.087 119.800 -0.139 0.000 2.333 174 Q HA 0.698 5.038 4.340 -0.000 0.000 0.267 174 Q C -1.591 174.365 176.000 -0.073 0.000 1.012 174 Q CA -0.459 55.319 55.803 -0.041 0.000 0.824 174 Q CB 1.795 30.607 28.738 0.124 0.000 1.290 174 Q HN 0.709 nan 8.270 nan 0.000 0.449 175 V N 3.782 123.648 119.914 -0.081 0.000 2.487 175 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 175 V C -0.828 175.232 176.094 -0.058 0.000 1.028 175 V CA -0.695 61.547 62.300 -0.096 0.000 0.860 175 V CB 1.856 33.597 31.823 -0.137 0.000 0.991 175 V HN 0.814 nan 8.190 nan 0.000 0.427 176 E N 3.846 124.017 120.200 -0.048 0.000 2.171 176 E HA 0.596 4.946 4.350 -0.000 0.000 0.271 176 E C -1.089 175.516 176.600 0.008 0.000 0.916 176 E CA -0.587 55.803 56.400 -0.017 0.000 0.774 176 E CB 2.087 31.776 29.700 -0.017 0.000 1.128 176 E HN 0.735 nan 8.360 nan 0.000 0.403 177 H N 2.662 121.673 119.070 -0.099 0.000 3.064 177 H HA 0.156 4.712 4.556 -0.000 0.000 0.352 177 H C -2.354 172.949 175.328 -0.042 0.000 1.260 177 H CA -1.868 54.116 56.048 -0.107 0.000 1.160 177 H CB 2.302 31.970 29.762 -0.156 0.000 1.879 177 H HN 0.215 nan 8.280 nan 0.000 0.544 178 P HA -0.161 nan 4.420 nan 0.000 0.220 178 P C 1.257 178.541 177.300 -0.026 0.000 1.144 178 P CA 1.956 64.916 63.100 -0.233 0.000 0.800 178 P CB 0.175 31.683 31.700 -0.321 0.000 0.772 179 S N -1.854 113.951 115.700 0.175 0.000 2.522 179 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 179 S C 0.775 175.472 174.600 0.161 0.000 0.986 179 S CA 0.246 58.605 58.200 0.264 0.000 0.929 179 S CB -1.096 62.379 63.200 0.459 0.000 0.769 179 S HN 0.075 nan 8.310 nan 0.000 0.529 180 V N -1.004 118.983 119.914 0.122 0.000 2.823 180 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 180 V C 0.803 176.913 176.094 0.026 0.000 1.072 180 V CA -0.238 62.096 62.300 0.058 0.000 0.937 180 V CB 1.326 33.179 31.823 0.051 0.000 1.013 180 V HN 0.255 nan 8.190 nan 0.000 0.430 181 T N -0.806 113.753 114.554 0.009 0.000 3.100 181 T HA 0.281 4.631 4.350 -0.000 0.000 0.253 181 T C 0.655 175.352 174.700 -0.006 0.000 1.118 181 T CA 0.597 62.697 62.100 0.000 0.000 1.058 181 T CB -0.441 68.425 68.868 -0.003 0.000 0.953 181 T HN 1.527 nan 8.240 nan 0.000 0.515 182 S N 0.212 115.908 115.700 -0.008 0.000 2.541 182 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 182 S C -3.460 171.130 174.600 -0.017 0.000 1.133 182 S CA -1.594 56.597 58.200 -0.016 0.000 0.876 182 S CB 1.461 64.648 63.200 -0.022 0.000 1.105 182 S HN -0.036 nan 8.310 nan 0.000 0.470 183 P HA 0.221 nan 4.420 nan 0.000 0.265 183 P C -0.931 176.348 177.300 -0.036 0.000 1.193 183 P CA -0.151 62.931 63.100 -0.029 0.000 0.765 183 P CB 0.248 31.924 31.700 -0.040 0.000 0.823 184 L N 3.082 124.285 121.223 -0.033 0.000 2.305 184 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 184 L C 0.803 177.643 176.870 -0.049 0.000 1.085 184 L CA 0.004 54.825 54.840 -0.031 0.000 0.813 184 L CB 0.879 42.928 42.059 -0.017 0.000 1.157 184 L HN 0.470 nan 8.230 nan 0.000 0.436 185 T N 0.480 115.008 114.554 -0.044 0.000 2.900 185 T HA 0.732 5.082 4.350 -0.000 0.000 0.295 185 T C -0.737 173.950 174.700 -0.022 0.000 1.044 185 T CA -0.749 61.319 62.100 -0.053 0.000 0.995 185 T CB 2.085 70.910 68.868 -0.071 0.000 1.072 185 T HN 0.157 nan 8.240 nan 0.000 0.473 186 V N 2.056 121.961 119.914 -0.016 0.000 2.577 186 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 186 V C -0.246 175.913 176.094 0.109 0.000 1.042 186 V CA -0.794 61.533 62.300 0.047 0.000 0.872 186 V CB 1.563 33.420 31.823 0.057 0.000 0.998 186 V HN 1.076 nan 8.190 nan 0.000 0.423 187 E N 4.729 125.015 120.200 0.143 0.000 2.191 187 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 187 E C -1.527 175.256 176.600 0.304 0.000 0.972 187 E CA -0.701 55.825 56.400 0.209 0.000 0.804 187 E CB 1.585 31.353 29.700 0.113 0.000 1.110 187 E HN 0.710 nan 8.360 nan 0.000 0.394 188 W N 6.155 127.594 121.300 0.231 0.000 2.475 188 W HA 0.401 5.061 4.660 -0.000 0.000 0.320 188 W C -1.248 175.412 176.519 0.235 0.000 1.022 188 W CA -0.830 56.658 57.345 0.238 0.000 1.240 188 W CB 1.162 30.804 29.460 0.302 0.000 1.328 188 W HN 0.602 nan 8.180 nan 0.000 0.439 189 R N 4.339 124.717 120.500 -0.203 0.000 2.204 189 R HA 0.478 4.818 4.340 -0.000 0.000 0.341 189 R C 0.618 176.855 176.300 -0.105 0.000 1.035 189 R CA -0.220 55.830 56.100 -0.083 0.000 0.887 189 R CB 1.205 31.434 30.300 -0.119 0.000 1.114 189 R HN 0.430 nan 8.270 nan 0.000 0.473 190 A N 0.000 122.970 122.820 0.250 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.254 52.037 0.362 0.000 0.836 190 A CB 0.000 19.357 19.000 0.595 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486