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 2egv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHVFYSEERR GNLLILREGE VKHFRVRRIE KDEEFGVIHE GKIYVCKVRR DATA SEQUENCE EDKREISCEI VEELETKLPP KDITLYQSVT VDLKTMDTIV RQATELGVLT DATA SEQUENCE FVPIISERSF QKEEAILKKT EKWKRIVIEA MKQSRRPIPM EIKKPVRLSD DATA SEQUENCE LIPESEENII LDNFYEGVKP KDVNLEAKTY SVVVGPEGGF SKRESQILRE DATA SEQUENCE KGFKSVLLEP YTLRTETAVV SIVSILMNF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 H N 0.513 119.579 119.070 -0.007 0.000 2.615 2 H HA 0.674 5.229 4.556 -0.003 0.000 0.363 2 H C -0.827 174.340 175.328 -0.268 0.000 1.148 2 H CA -0.236 55.695 56.048 -0.195 0.000 1.401 2 H CB 1.674 31.274 29.762 -0.270 0.000 1.461 2 H HN 0.490 nan 8.280 nan 0.000 0.588 3 V N 3.856 123.558 119.914 -0.354 0.000 2.604 3 V HA 0.281 4.399 4.120 -0.003 0.000 0.305 3 V C -0.529 175.234 176.094 -0.551 0.000 1.043 3 V CA -0.543 61.601 62.300 -0.259 0.000 0.888 3 V CB 1.281 33.062 31.823 -0.070 0.000 0.995 3 V HN 0.456 nan 8.190 nan 0.000 0.429 4 F N 2.539 122.645 119.950 0.261 0.000 2.661 4 F HA 0.658 5.183 4.527 -0.003 0.000 0.347 4 F C -0.653 175.319 175.800 0.287 0.000 1.086 4 F CA -1.042 57.104 58.000 0.243 0.000 1.016 4 F CB 1.438 40.592 39.000 0.256 0.000 1.368 4 F HN 0.436 nan 8.300 nan 0.000 0.505 5 Y N 0.380 120.880 120.300 0.333 0.000 2.391 5 Y HA 0.590 5.138 4.550 -0.003 0.000 0.341 5 Y C -0.664 175.363 175.900 0.212 0.000 0.965 5 Y CA -0.631 57.603 58.100 0.223 0.000 1.067 5 Y CB 1.756 40.305 38.460 0.149 0.000 1.199 5 Y HN 0.515 nan 8.280 nan 0.000 0.450 6 S N 3.759 119.284 115.700 -0.292 0.000 2.548 6 S HA 0.478 4.947 4.470 -0.003 0.000 0.286 6 S C -0.753 173.716 174.600 -0.218 0.000 1.098 6 S CA -0.565 57.544 58.200 -0.152 0.000 0.930 6 S CB 1.378 64.578 63.200 -0.001 0.000 1.070 6 S HN 0.853 nan 8.310 nan 0.000 0.480 7 E N 1.624 121.796 120.200 -0.046 0.000 2.812 7 E HA 0.206 4.554 4.350 -0.003 0.000 0.211 7 E C -0.731 175.955 176.600 0.144 0.000 0.986 7 E CA -0.044 56.377 56.400 0.034 0.000 1.119 7 E CB 0.927 30.639 29.700 0.021 0.000 1.046 7 E HN 0.671 nan 8.360 nan 0.000 0.474 8 E N 1.414 121.677 120.200 0.106 0.000 2.278 8 E HA 0.329 4.677 4.350 -0.003 0.000 0.272 8 E C -1.295 175.208 176.600 -0.162 0.000 0.890 8 E CA -0.667 55.746 56.400 0.021 0.000 0.770 8 E CB 1.696 31.391 29.700 -0.007 0.000 1.212 8 E HN -0.045 nan 8.360 nan 0.000 0.415 9 R N 3.660 124.050 120.500 -0.182 0.000 2.599 9 R HA 0.515 4.853 4.340 -0.003 0.000 0.295 9 R C -1.051 175.161 176.300 -0.146 0.000 0.963 9 R CA -0.693 55.230 56.100 -0.295 0.000 0.883 9 R CB 1.255 31.295 30.300 -0.434 0.000 1.171 9 R HN 0.502 nan 8.270 nan 0.000 0.450 10 R N 3.206 123.621 120.500 -0.142 0.000 2.407 10 R HA 0.314 4.652 4.340 -0.003 0.000 0.298 10 R C 0.186 176.428 176.300 -0.097 0.000 1.166 10 R CA 0.080 56.124 56.100 -0.093 0.000 1.006 10 R CB 1.754 32.008 30.300 -0.077 0.000 1.145 10 R HN 1.034 nan 8.270 nan 0.000 0.538 11 G N 2.794 111.543 108.800 -0.085 0.000 2.574 11 G HA2 -0.436 3.522 3.960 -0.003 0.000 0.301 11 G HA3 -0.436 3.522 3.960 -0.003 0.000 0.301 11 G C 0.407 175.239 174.900 -0.113 0.000 1.166 11 G CA 0.467 45.520 45.100 -0.080 0.000 0.971 11 G HN 0.619 nan 8.290 nan 0.000 0.542 12 N N 0.773 119.408 118.700 -0.109 0.000 2.268 12 N HA 0.247 4.985 4.740 -0.003 0.000 0.204 12 N C 0.159 175.574 175.510 -0.159 0.000 1.124 12 N CA -0.061 52.908 53.050 -0.136 0.000 0.838 12 N CB -0.111 38.319 38.487 -0.096 0.000 0.994 12 N HN 0.464 nan 8.380 nan 0.000 0.489 13 L N 1.680 122.810 121.223 -0.156 0.000 2.329 13 L HA 0.499 4.837 4.340 -0.003 0.000 0.279 13 L C -0.441 176.309 176.870 -0.200 0.000 1.014 13 L CA -0.710 54.040 54.840 -0.150 0.000 0.814 13 L CB 2.253 44.248 42.059 -0.107 0.000 1.257 13 L HN -0.107 nan 8.230 nan 0.000 0.424 14 L N 3.855 124.965 121.223 -0.188 0.000 2.307 14 L HA 0.505 4.843 4.340 -0.003 0.000 0.284 14 L C -0.728 176.065 176.870 -0.128 0.000 1.023 14 L CA -0.703 54.007 54.840 -0.217 0.000 0.810 14 L CB 1.945 43.900 42.059 -0.173 0.000 1.231 14 L HN 0.401 nan 8.230 nan 0.000 0.423 15 I N 4.088 124.581 120.570 -0.130 0.000 2.377 15 I HA 0.369 4.537 4.170 -0.003 0.000 0.293 15 I C -0.174 175.900 176.117 -0.071 0.000 0.987 15 I CA -0.158 61.084 61.300 -0.097 0.000 1.185 15 I CB 1.431 39.381 38.000 -0.084 0.000 1.341 15 I HN 0.305 nan 8.210 nan 0.000 0.455 16 L N 6.525 127.688 121.223 -0.101 0.000 2.295 16 L HA 0.668 5.006 4.340 -0.003 0.000 0.285 16 L C 0.262 177.093 176.870 -0.066 0.000 1.035 16 L CA -0.636 54.158 54.840 -0.077 0.000 0.806 16 L CB 1.056 43.002 42.059 -0.189 0.000 1.214 16 L HN 0.618 nan 8.230 nan 0.000 0.426 17 R N 1.377 121.874 120.500 -0.003 0.000 2.885 17 R HA 0.490 4.829 4.340 -0.003 0.000 0.260 17 R C -0.382 175.935 176.300 0.029 0.000 1.107 17 R CA -0.903 55.196 56.100 -0.002 0.000 0.978 17 R CB 1.978 32.281 30.300 0.005 0.000 1.227 17 R HN 0.727 nan 8.270 nan 0.000 0.473 18 E N -0.667 119.542 120.200 0.016 0.000 3.333 18 E HA -0.309 4.040 4.350 -0.003 0.000 0.342 18 E C 1.096 177.705 176.600 0.015 0.000 1.501 18 E CA 1.136 57.548 56.400 0.020 0.000 1.770 18 E CB -1.256 28.471 29.700 0.044 0.000 1.817 18 E HN 0.861 nan 8.360 nan 0.000 0.485 19 G N 0.096 108.914 108.800 0.029 0.000 2.509 19 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.218 19 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.218 19 G C 1.234 176.161 174.900 0.045 0.000 1.124 19 G CA 1.230 46.322 45.100 -0.015 0.000 0.776 19 G HN 0.364 nan 8.290 nan 0.000 0.547 20 E N 0.194 120.495 120.200 0.170 0.000 2.204 20 E HA -0.050 4.299 4.350 -0.003 0.000 0.194 20 E C 2.528 179.207 176.600 0.132 0.000 0.989 20 E CA 0.482 57.043 56.400 0.269 0.000 0.824 20 E CB -0.156 29.690 29.700 0.244 0.000 0.756 20 E HN 0.209 nan 8.360 nan 0.000 0.477 21 V N 0.985 120.912 119.914 0.022 0.000 2.358 21 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 21 V C 2.211 178.310 176.094 0.008 0.000 1.047 21 V CA 1.666 63.943 62.300 -0.039 0.000 1.035 21 V CB -0.414 31.370 31.823 -0.065 0.000 0.658 21 V HN 0.194 nan 8.190 nan 0.000 0.452 22 K N -0.798 119.585 120.400 -0.029 0.000 2.057 22 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 22 K C 2.121 178.701 176.600 -0.033 0.000 1.049 22 K CA 1.383 57.630 56.287 -0.068 0.000 0.931 22 K CB -0.647 31.761 32.500 -0.154 0.000 0.714 22 K HN 0.526 nan 8.250 nan 0.000 0.440 23 H N -0.317 118.790 119.070 0.062 0.000 2.319 23 H HA -0.122 4.433 4.556 -0.003 0.000 0.299 23 H C 2.061 177.450 175.328 0.102 0.000 1.092 23 H CA 1.307 57.417 56.048 0.104 0.000 1.302 23 H CB -0.536 29.339 29.762 0.189 0.000 1.373 23 H HN 0.137 nan 8.280 nan 0.000 0.497 24 F N 1.795 121.708 119.950 -0.061 0.000 2.095 24 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 24 F C 2.665 178.323 175.800 -0.237 0.000 1.104 24 F CA 1.485 59.209 58.000 -0.460 0.000 1.232 24 F CB -0.069 38.483 39.000 -0.746 0.000 0.987 24 F HN -0.078 nan 8.300 nan 0.000 0.475 25 R N -0.529 119.984 120.500 0.021 0.000 2.115 25 R HA -0.107 4.232 4.340 -0.003 0.000 0.230 25 R C 2.099 178.349 176.300 -0.083 0.000 1.111 25 R CA 1.289 57.368 56.100 -0.035 0.000 0.976 25 R CB -0.576 29.736 30.300 0.020 0.000 0.870 25 R HN 0.238 nan 8.270 nan 0.000 0.445 26 V N 0.895 120.778 119.914 -0.050 0.000 2.515 26 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 26 V C 2.076 178.114 176.094 -0.094 0.000 1.058 26 V CA 1.455 63.729 62.300 -0.043 0.000 1.064 26 V CB -0.374 31.454 31.823 0.008 0.000 0.675 26 V HN 0.233 nan 8.190 nan 0.000 0.461 27 R N 0.187 120.588 120.500 -0.165 0.000 2.316 27 R HA 0.072 4.410 4.340 -0.003 0.000 0.202 27 R C 0.651 176.791 176.300 -0.267 0.000 1.029 27 R CA 0.003 55.921 56.100 -0.304 0.000 1.018 27 R CB -0.478 29.564 30.300 -0.431 0.000 0.888 27 R HN 0.514 nan 8.270 nan 0.000 0.471 28 R N 0.743 121.113 120.500 -0.218 0.000 3.127 28 R HA -0.181 4.157 4.340 -0.003 0.000 0.247 28 R C -0.656 175.563 176.300 -0.136 0.000 0.896 28 R CA 0.221 56.234 56.100 -0.145 0.000 0.624 28 R CB -1.959 28.299 30.300 -0.070 0.000 1.154 28 R HN 0.033 nan 8.270 nan 0.000 0.474 29 I N 1.429 121.842 120.570 -0.263 0.000 2.618 29 I HA -0.031 4.138 4.170 -0.003 0.000 0.284 29 I C 1.339 177.444 176.117 -0.019 0.000 1.146 29 I CA 0.599 61.799 61.300 -0.168 0.000 1.425 29 I CB 0.434 38.167 38.000 -0.445 0.000 1.383 29 I HN 0.165 nan 8.210 nan 0.000 0.562 30 E N 5.138 125.371 120.200 0.055 0.000 2.312 30 E HA 0.259 4.607 4.350 -0.003 0.000 0.259 30 E C -0.290 176.370 176.600 0.100 0.000 1.122 30 E CA -0.976 55.464 56.400 0.067 0.000 0.922 30 E CB 0.640 30.378 29.700 0.063 0.000 1.109 30 E HN 0.378 nan 8.360 nan 0.000 0.442 31 K N 1.843 122.292 120.400 0.082 0.000 2.451 31 K HA -0.071 4.248 4.320 -0.003 0.000 0.280 31 K C -0.434 176.223 176.600 0.095 0.000 1.020 31 K CA 0.439 56.779 56.287 0.089 0.000 1.008 31 K CB 0.212 32.749 32.500 0.062 0.000 0.917 31 K HN 0.515 nan 8.250 nan 0.000 0.478 32 D N 0.567 121.034 120.400 0.112 0.000 2.978 32 D HA -0.200 4.439 4.640 -0.003 0.000 0.205 32 D C 0.021 176.390 176.300 0.114 0.000 1.093 32 D CA 1.154 55.212 54.000 0.097 0.000 1.006 32 D CB -0.550 40.288 40.800 0.062 0.000 1.116 32 D HN 0.733 nan 8.370 nan 0.000 0.419 33 E N 1.204 121.502 120.200 0.164 0.000 2.376 33 E HA 0.107 4.456 4.350 -0.003 0.000 0.266 33 E C 0.001 176.754 176.600 0.254 0.000 1.009 33 E CA 0.221 56.735 56.400 0.190 0.000 0.902 33 E CB 0.622 30.449 29.700 0.212 0.000 0.972 33 E HN 0.117 nan 8.360 nan 0.000 0.439 34 E N 3.450 123.737 120.200 0.145 0.000 2.313 34 E HA 0.345 4.693 4.350 -0.003 0.000 0.272 34 E C -0.681 176.019 176.600 0.166 0.000 1.038 34 E CA -0.404 56.006 56.400 0.018 0.000 0.863 34 E CB 0.836 30.514 29.700 -0.037 0.000 1.060 34 E HN 0.334 nan 8.360 nan 0.000 0.402 35 F N -1.724 118.348 119.950 0.204 0.000 2.662 35 F HA 0.662 5.187 4.527 -0.003 0.000 0.312 35 F C -0.104 175.835 175.800 0.231 0.000 1.113 35 F CA -1.303 56.847 58.000 0.251 0.000 0.951 35 F CB 0.706 40.000 39.000 0.490 0.000 1.344 35 F HN 0.389 nan 8.300 nan 0.000 0.462 36 G N 0.289 109.319 108.800 0.383 0.000 2.425 36 G HA2 0.598 4.556 3.960 -0.003 0.000 0.302 36 G HA3 0.598 4.556 3.960 -0.003 0.000 0.302 36 G C -1.817 173.344 174.900 0.436 0.000 1.159 36 G CA -1.001 44.262 45.100 0.272 0.000 0.865 36 G HN 0.722 nan 8.290 nan 0.000 0.515 37 V N 2.334 122.462 119.914 0.357 0.000 2.569 37 V HA 0.284 4.403 4.120 -0.003 0.000 0.301 37 V C -0.102 176.177 176.094 0.309 0.000 1.044 37 V CA -0.569 61.966 62.300 0.392 0.000 0.874 37 V CB 1.584 33.646 31.823 0.398 0.000 1.002 37 V HN 0.679 nan 8.190 nan 0.000 0.424 38 I N 4.438 125.162 120.570 0.257 0.000 2.496 38 I HA 0.380 4.548 4.170 -0.003 0.000 0.285 38 I C -0.192 176.022 176.117 0.162 0.000 1.080 38 I CA 0.246 61.663 61.300 0.195 0.000 1.404 38 I CB 0.433 38.579 38.000 0.244 0.000 1.403 38 I HN 0.743 nan 8.210 nan 0.000 0.539 39 H N 5.379 124.505 119.070 0.092 0.000 3.179 39 H HA 0.175 4.730 4.556 -0.003 0.000 0.331 39 H C -0.782 174.609 175.328 0.105 0.000 1.013 39 H CA -0.635 55.450 56.048 0.062 0.000 1.430 39 H CB 0.858 30.706 29.762 0.142 0.000 1.895 39 H HN 0.646 nan 8.280 nan 0.000 0.468 40 E N 3.781 123.708 120.200 -0.454 0.000 2.199 40 E HA -0.268 4.080 4.350 -0.003 0.000 0.208 40 E C 0.822 177.373 176.600 -0.081 0.000 1.310 40 E CA 1.033 57.262 56.400 -0.286 0.000 0.709 40 E CB -1.312 28.159 29.700 -0.382 0.000 1.127 40 E HN 1.178 nan 8.360 nan 0.000 0.354 41 G N -0.289 108.488 108.800 -0.037 0.000 2.176 41 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.253 41 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.253 41 G C 0.149 175.028 174.900 -0.035 0.000 0.979 41 G CA 0.742 45.833 45.100 -0.015 0.000 0.641 41 G HN 0.307 nan 8.290 nan 0.000 0.530 42 K N -0.630 119.735 120.400 -0.058 0.000 2.444 42 K HA 0.788 5.107 4.320 -0.003 0.000 0.252 42 K C -0.652 175.819 176.600 -0.214 0.000 0.993 42 K CA -1.029 55.138 56.287 -0.200 0.000 0.847 42 K CB 2.194 34.449 32.500 -0.408 0.000 1.340 42 K HN 0.103 nan 8.250 nan 0.000 0.446 43 I N 2.328 122.726 120.570 -0.287 0.000 2.389 43 I HA 0.302 4.470 4.170 -0.003 0.000 0.288 43 I C -1.175 174.784 176.117 -0.264 0.000 0.999 43 I CA -0.806 60.407 61.300 -0.144 0.000 1.129 43 I CB 0.841 38.816 38.000 -0.042 0.000 1.288 43 I HN 0.431 nan 8.210 nan 0.000 0.444 44 Y N 4.830 125.167 120.300 0.061 0.000 2.387 44 Y HA 0.446 4.995 4.550 -0.003 0.000 0.330 44 Y C 0.208 176.114 175.900 0.010 0.000 1.133 44 Y CA -0.848 57.270 58.100 0.030 0.000 1.152 44 Y CB 1.648 40.122 38.460 0.024 0.000 1.215 44 Y HN 0.158 nan 8.280 nan 0.000 0.466 45 V N 3.165 123.154 119.914 0.125 0.000 2.432 45 V HA 0.339 4.457 4.120 -0.003 0.000 0.275 45 V C -0.146 175.909 176.094 -0.066 0.000 1.043 45 V CA -0.486 61.821 62.300 0.011 0.000 0.925 45 V CB 0.141 31.961 31.823 -0.005 0.000 0.985 45 V HN 0.887 nan 8.190 nan 0.000 0.466 46 C N 4.412 123.545 119.300 -0.278 0.000 3.213 46 C HA 0.827 5.286 4.460 -0.003 0.000 0.319 46 C C -0.211 174.322 174.990 -0.762 0.000 1.386 46 C CA -1.214 57.547 59.018 -0.429 0.000 1.494 46 C CB 2.282 29.798 27.740 -0.373 0.000 1.905 46 C HN 1.008 nan 8.230 nan 0.000 0.456 47 K N -0.208 119.919 120.400 -0.456 0.000 2.482 47 K HA 0.791 5.109 4.320 -0.003 0.000 0.257 47 K C -1.445 175.190 176.600 0.058 0.000 0.969 47 K CA -0.583 55.573 56.287 -0.218 0.000 0.842 47 K CB 1.085 33.548 32.500 -0.060 0.000 1.359 47 K HN 0.312 nan 8.250 nan 0.000 0.441 48 V N 2.388 122.492 119.914 0.318 0.000 2.655 48 V HA 0.024 4.142 4.120 -0.003 0.000 0.300 48 V C 1.243 177.396 176.094 0.098 0.000 1.044 48 V CA 0.049 62.502 62.300 0.255 0.000 1.095 48 V CB 0.883 32.858 31.823 0.254 0.000 0.952 48 V HN 0.892 nan 8.190 nan 0.000 0.485 49 R N 3.678 124.203 120.500 0.041 0.000 2.084 49 R HA 0.284 4.622 4.340 -0.003 0.000 0.209 49 R C 0.793 177.092 176.300 -0.002 0.000 1.173 49 R CA 0.784 56.888 56.100 0.007 0.000 1.053 49 R CB 0.180 30.468 30.300 -0.019 0.000 0.948 49 R HN 0.699 nan 8.270 nan 0.000 0.460 50 R N 0.425 120.911 120.500 -0.025 0.000 2.535 50 R HA 0.264 4.603 4.340 -0.003 0.000 0.274 50 R C -1.573 174.689 176.300 -0.064 0.000 1.090 50 R CA -0.499 55.582 56.100 -0.032 0.000 0.930 50 R CB 1.442 31.722 30.300 -0.034 0.000 1.223 50 R HN 0.090 nan 8.270 nan 0.000 0.441 51 E N 2.374 122.544 120.200 -0.051 0.000 2.134 51 E HA 0.284 4.632 4.350 -0.003 0.000 0.278 51 E C -0.941 175.626 176.600 -0.056 0.000 0.959 51 E CA -0.535 55.821 56.400 -0.074 0.000 0.783 51 E CB 1.707 31.384 29.700 -0.039 0.000 1.095 51 E HN 0.367 nan 8.360 nan 0.000 0.399 52 D N 1.376 121.734 120.400 -0.069 0.000 2.592 52 D HA 0.119 4.757 4.640 -0.003 0.000 0.259 52 D C 0.896 177.168 176.300 -0.047 0.000 1.144 52 D CA -0.625 53.344 54.000 -0.050 0.000 1.080 52 D CB 1.265 42.034 40.800 -0.052 0.000 1.225 52 D HN 0.251 nan 8.370 nan 0.000 0.619 53 K N -0.002 120.377 120.400 -0.036 0.000 2.026 53 K HA -0.083 4.236 4.320 -0.003 0.000 0.208 53 K C 1.001 177.579 176.600 -0.037 0.000 1.048 53 K CA 1.330 57.598 56.287 -0.031 0.000 0.929 53 K CB 0.237 32.722 32.500 -0.024 0.000 0.713 53 K HN 0.161 nan 8.250 nan 0.000 0.439 54 R N 0.359 120.835 120.500 -0.040 0.000 2.596 54 R HA 0.121 4.460 4.340 -0.003 0.000 0.369 54 R C -0.895 175.373 176.300 -0.053 0.000 1.042 54 R CA -0.122 55.953 56.100 -0.041 0.000 1.120 54 R CB 0.877 31.159 30.300 -0.030 0.000 1.353 54 R HN 0.316 nan 8.270 nan 0.000 0.564 55 E N 0.074 120.231 120.200 -0.073 0.000 2.388 55 E HA 0.375 4.724 4.350 -0.003 0.000 0.280 55 E C -1.297 175.218 176.600 -0.142 0.000 1.019 55 E CA -0.838 55.504 56.400 -0.096 0.000 0.806 55 E CB 1.552 31.209 29.700 -0.073 0.000 1.246 55 E HN -0.065 nan 8.360 nan 0.000 0.443 56 I N 2.268 122.715 120.570 -0.205 0.000 2.478 56 I HA 0.280 4.449 4.170 -0.003 0.000 0.287 56 I C -0.577 175.401 176.117 -0.231 0.000 1.042 56 I CA -0.917 60.211 61.300 -0.287 0.000 1.067 56 I CB 2.200 39.851 38.000 -0.581 0.000 1.233 56 I HN 0.693 nan 8.210 nan 0.000 0.431 57 S N 4.648 120.253 115.700 -0.159 0.000 2.525 57 S HA 0.576 5.044 4.470 -0.003 0.000 0.278 57 S C -0.575 173.982 174.600 -0.071 0.000 1.234 57 S CA -0.598 57.538 58.200 -0.107 0.000 1.058 57 S CB 1.146 64.298 63.200 -0.080 0.000 0.983 57 S HN 0.613 nan 8.310 nan 0.000 0.495 58 C N 2.798 122.076 119.300 -0.036 0.000 2.340 58 C HA 0.558 5.017 4.460 -0.003 0.000 0.323 58 C C 0.273 175.243 174.990 -0.033 0.000 1.260 58 C CA -0.817 58.227 59.018 0.044 0.000 1.464 58 C CB 0.047 27.902 27.740 0.192 0.000 2.156 58 C HN 1.022 nan 8.230 nan 0.000 0.476 59 E N 2.215 122.390 120.200 -0.042 0.000 2.259 59 E HA 0.360 4.709 4.350 -0.003 0.000 0.281 59 E C -0.706 175.837 176.600 -0.096 0.000 1.037 59 E CA -0.486 55.872 56.400 -0.071 0.000 0.854 59 E CB 0.491 30.161 29.700 -0.050 0.000 1.051 59 E HN 0.518 nan 8.360 nan 0.000 0.409 60 I N 5.440 125.943 120.570 -0.112 0.000 2.533 60 I HA -0.073 4.095 4.170 -0.003 0.000 0.284 60 I C 1.027 177.110 176.117 -0.056 0.000 1.109 60 I CA 0.326 61.567 61.300 -0.098 0.000 1.412 60 I CB 1.302 39.195 38.000 -0.178 0.000 1.396 60 I HN 0.551 nan 8.210 nan 0.000 0.543 61 V N 1.610 121.503 119.914 -0.035 0.000 3.604 61 V HA 0.515 4.633 4.120 -0.003 0.000 0.277 61 V C 0.495 176.593 176.094 0.007 0.000 1.399 61 V CA 0.329 62.615 62.300 -0.023 0.000 1.034 61 V CB 0.046 31.844 31.823 -0.041 0.000 0.824 61 V HN 0.721 nan 8.190 nan 0.000 0.439 62 E N -0.077 120.147 120.200 0.041 0.000 2.388 62 E HA 0.428 4.776 4.350 -0.003 0.000 0.269 62 E C -1.690 174.980 176.600 0.117 0.000 1.172 62 E CA -0.407 56.028 56.400 0.059 0.000 0.887 62 E CB 2.182 31.895 29.700 0.023 0.000 1.544 62 E HN 0.428 nan 8.360 nan 0.000 0.451 63 E N 1.129 121.369 120.200 0.066 0.000 2.256 63 E HA 0.444 4.792 4.350 -0.003 0.000 0.268 63 E C -0.782 175.790 176.600 -0.047 0.000 0.877 63 E CA -0.451 55.949 56.400 0.000 0.000 0.757 63 E CB 1.271 30.954 29.700 -0.029 0.000 1.183 63 E HN 0.318 nan 8.360 nan 0.000 0.418 64 L N 2.885 124.059 121.223 -0.082 0.000 2.395 64 L HA 0.261 4.599 4.340 -0.003 0.000 0.269 64 L C 0.562 177.388 176.870 -0.074 0.000 1.133 64 L CA -0.172 54.632 54.840 -0.060 0.000 0.812 64 L CB 0.926 42.956 42.059 -0.047 0.000 1.125 64 L HN 0.629 nan 8.230 nan 0.000 0.452 65 E N 1.801 121.971 120.200 -0.049 0.000 2.257 65 E HA 0.126 4.474 4.350 -0.003 0.000 0.278 65 E C -0.673 175.899 176.600 -0.047 0.000 1.049 65 E CA -0.440 55.933 56.400 -0.046 0.000 0.876 65 E CB 0.805 30.486 29.700 -0.032 0.000 1.035 65 E HN 0.616 nan 8.360 nan 0.000 0.419 66 T N 1.812 116.335 114.554 -0.052 0.000 2.940 66 T HA 0.555 4.903 4.350 -0.003 0.000 0.288 66 T C -0.560 174.121 174.700 -0.032 0.000 1.033 66 T CA -1.098 60.976 62.100 -0.044 0.000 1.033 66 T CB 1.467 70.302 68.868 -0.056 0.000 1.079 66 T HN 0.468 nan 8.240 nan 0.000 0.496 67 K N 1.818 122.203 120.400 -0.024 0.000 2.427 67 K HA 0.661 4.980 4.320 -0.003 0.000 0.252 67 K C -1.108 175.485 176.600 -0.012 0.000 0.931 67 K CA -1.044 55.232 56.287 -0.018 0.000 0.793 67 K CB 1.924 34.413 32.500 -0.018 0.000 1.211 67 K HN 0.520 nan 8.250 nan 0.000 0.426 68 L N 2.024 123.243 121.223 -0.007 0.000 2.375 68 L HA 0.455 4.793 4.340 -0.003 0.000 0.268 68 L C -2.092 174.781 176.870 0.004 0.000 1.058 68 L CA -2.449 52.392 54.840 0.001 0.000 0.803 68 L CB 0.935 42.996 42.059 0.004 0.000 1.212 68 L HN 0.470 nan 8.230 nan 0.000 0.451 69 P HA 0.048 nan 4.420 nan 0.000 0.265 69 P C -1.929 175.385 177.300 0.024 0.000 1.193 69 P CA -0.783 62.326 63.100 0.016 0.000 0.765 69 P CB 0.088 31.802 31.700 0.024 0.000 0.823 70 P HA -0.073 nan 4.420 nan 0.000 0.223 70 P C -0.052 177.287 177.300 0.064 0.000 1.151 70 P CA 1.518 64.637 63.100 0.032 0.000 0.787 70 P CB 0.536 32.247 31.700 0.020 0.000 0.788 71 K N 0.362 120.813 120.400 0.086 0.000 2.385 71 K HA 0.292 4.610 4.320 -0.003 0.000 0.248 71 K C -0.826 175.853 176.600 0.132 0.000 0.955 71 K CA -0.616 55.763 56.287 0.153 0.000 0.816 71 K CB 1.595 34.238 32.500 0.239 0.000 1.250 71 K HN -0.186 nan 8.250 nan 0.000 0.434 72 D N 2.808 123.296 120.400 0.146 0.000 2.443 72 D HA 0.320 4.958 4.640 -0.003 0.000 0.221 72 D C -0.644 175.751 176.300 0.159 0.000 1.097 72 D CA -0.362 53.704 54.000 0.109 0.000 0.865 72 D CB 0.089 40.929 40.800 0.066 0.000 1.034 72 D HN 0.385 nan 8.370 nan 0.000 0.511 73 I N 2.500 123.149 120.570 0.131 0.000 2.404 73 I HA 0.228 4.396 4.170 -0.003 0.000 0.293 73 I C 0.188 176.343 176.117 0.063 0.000 0.992 73 I CA -0.631 60.750 61.300 0.136 0.000 1.149 73 I CB 2.177 40.232 38.000 0.091 0.000 1.315 73 I HN 0.121 nan 8.210 nan 0.000 0.446 74 T N 6.934 121.516 114.554 0.047 0.000 2.772 74 T HA 0.400 4.748 4.350 -0.003 0.000 0.288 74 T C -0.556 174.041 174.700 -0.171 0.000 0.994 74 T CA -0.343 61.697 62.100 -0.100 0.000 0.951 74 T CB 1.082 69.868 68.868 -0.137 0.000 0.933 74 T HN 0.223 nan 8.240 nan 0.000 0.447 75 L N 4.946 126.020 121.223 -0.248 0.000 2.265 75 L HA 0.489 4.828 4.340 -0.003 0.000 0.289 75 L C -1.442 175.118 176.870 -0.517 0.000 1.033 75 L CA -0.599 54.093 54.840 -0.248 0.000 0.814 75 L CB 0.122 42.099 42.059 -0.137 0.000 1.203 75 L HN 0.563 nan 8.230 nan 0.000 0.423 76 Y N 3.990 124.185 120.300 -0.175 0.000 2.594 76 Y HA 0.469 5.018 4.550 -0.001 0.000 0.342 76 Y C 0.037 175.809 175.900 -0.213 0.000 1.010 76 Y CA -0.327 57.653 58.100 -0.200 0.000 1.270 76 Y CB 0.849 39.250 38.460 -0.098 0.000 1.125 76 Y HN 0.571 nan 8.280 nan 0.000 0.513 77 Q N 2.196 121.819 119.800 -0.294 0.000 2.340 77 Q HA 0.363 4.702 4.340 -0.003 0.000 0.259 77 Q C -0.491 175.461 176.000 -0.080 0.000 0.964 77 Q CA -0.429 55.247 55.803 -0.213 0.000 0.900 77 Q CB 0.932 29.444 28.738 -0.376 0.000 1.228 77 Q HN 0.542 nan 8.270 nan 0.000 0.449 78 S N 2.749 118.450 115.700 0.001 0.000 2.525 78 S HA 0.118 4.587 4.470 -0.003 0.000 0.285 78 S C -0.276 174.343 174.600 0.031 0.000 1.283 78 S CA -0.559 57.662 58.200 0.035 0.000 1.072 78 S CB 0.402 63.597 63.200 -0.009 0.000 0.867 78 S HN 0.539 nan 8.310 nan 0.000 0.492 79 V N 5.003 124.977 119.914 0.099 0.000 2.493 79 V HA 0.047 4.165 4.120 -0.003 0.000 0.292 79 V C 1.222 177.396 176.094 0.134 0.000 1.016 79 V CA -0.372 62.009 62.300 0.135 0.000 1.097 79 V CB -0.346 31.628 31.823 0.252 0.000 0.947 79 V HN 1.003 nan 8.190 nan 0.000 0.479 80 T N 2.397 116.995 114.554 0.072 0.000 2.930 80 T HA 0.188 4.537 4.350 -0.003 0.000 0.306 80 T C 1.225 176.005 174.700 0.135 0.000 1.045 80 T CA -0.607 61.534 62.100 0.068 0.000 1.134 80 T CB 1.240 70.121 68.868 0.021 0.000 0.961 80 T HN 0.258 nan 8.240 nan 0.000 0.545 81 V N 0.811 120.823 119.914 0.163 0.000 2.469 81 V HA -0.079 4.040 4.120 -0.003 0.000 0.251 81 V C 1.447 177.661 176.094 0.200 0.000 1.064 81 V CA 1.853 64.305 62.300 0.254 0.000 1.066 81 V CB -0.696 31.223 31.823 0.160 0.000 0.667 81 V HN 0.989 nan 8.190 nan 0.000 0.461 82 D N 0.084 120.542 120.400 0.097 0.000 2.441 82 D HA 0.157 4.795 4.640 -0.003 0.000 0.221 82 D C 1.077 177.386 176.300 0.015 0.000 1.156 82 D CA 0.005 54.039 54.000 0.057 0.000 0.896 82 D CB 0.794 41.618 40.800 0.039 0.000 1.028 82 D HN 0.171 nan 8.370 nan 0.000 0.509 83 L N 3.189 124.386 121.223 -0.042 0.000 2.187 83 L HA -0.189 4.149 4.340 -0.003 0.000 0.213 83 L C 2.271 179.162 176.870 0.034 0.000 1.100 83 L CA 0.978 55.771 54.840 -0.078 0.000 0.765 83 L CB -0.161 41.767 42.059 -0.218 0.000 0.904 83 L HN 0.344 nan 8.230 nan 0.000 0.437 84 K N -0.558 119.858 120.400 0.026 0.000 2.152 84 K HA -0.146 4.173 4.320 -0.003 0.000 0.206 84 K C 1.978 178.594 176.600 0.026 0.000 1.048 84 K CA 1.695 58.006 56.287 0.040 0.000 0.933 84 K CB -0.308 32.206 32.500 0.023 0.000 0.721 84 K HN 0.308 nan 8.250 nan 0.000 0.447 85 T N 1.425 115.983 114.554 0.007 0.000 2.833 85 T HA -0.094 4.254 4.350 -0.003 0.000 0.269 85 T C 1.692 176.357 174.700 -0.058 0.000 1.054 85 T CA 0.963 63.052 62.100 -0.018 0.000 1.135 85 T CB -0.038 68.821 68.868 -0.015 0.000 0.869 85 T HN 0.126 nan 8.240 nan 0.000 0.466 86 M N 1.412 120.972 119.600 -0.066 0.000 2.279 86 M HA -0.064 4.414 4.480 -0.003 0.000 0.264 86 M C 1.576 177.664 176.300 -0.354 0.000 1.062 86 M CA 1.104 56.255 55.300 -0.249 0.000 1.099 86 M CB -1.027 31.384 32.600 -0.315 0.000 1.394 86 M HN 0.165 nan 8.290 nan 0.000 0.426 87 D N 0.134 120.473 120.400 -0.102 0.000 2.117 87 D HA -0.105 4.534 4.640 -0.003 0.000 0.197 87 D C 1.952 178.172 176.300 -0.133 0.000 0.987 87 D CA 1.555 55.516 54.000 -0.065 0.000 0.829 87 D CB -0.343 40.484 40.800 0.045 0.000 0.961 87 D HN 0.299 nan 8.370 nan 0.000 0.460 88 T N 0.757 115.248 114.554 -0.104 0.000 2.737 88 T HA -0.081 4.268 4.350 -0.003 0.000 0.265 88 T C 2.008 176.633 174.700 -0.126 0.000 1.038 88 T CA 0.514 62.559 62.100 -0.093 0.000 1.144 88 T CB -0.133 68.700 68.868 -0.058 0.000 0.866 88 T HN 0.021 nan 8.240 nan 0.000 0.434 89 I N 0.994 121.473 120.570 -0.152 0.000 2.226 89 I HA -0.101 4.067 4.170 -0.003 0.000 0.245 89 I C 2.471 178.445 176.117 -0.239 0.000 1.100 89 I CA 0.747 61.968 61.300 -0.132 0.000 1.374 89 I CB -0.873 37.087 38.000 -0.065 0.000 1.057 89 I HN 0.061 nan 8.210 nan 0.000 0.413 90 V N 0.551 120.173 119.914 -0.486 0.000 2.343 90 V HA -0.292 3.827 4.120 -0.003 0.000 0.247 90 V C 2.706 178.588 176.094 -0.353 0.000 1.051 90 V CA 2.141 64.028 62.300 -0.689 0.000 1.036 90 V CB -0.733 30.586 31.823 -0.839 0.000 0.654 90 V HN 0.411 nan 8.190 nan 0.000 0.451 91 R N -0.210 120.148 120.500 -0.237 0.000 2.073 91 R HA -0.196 4.143 4.340 -0.003 0.000 0.234 91 R C 2.346 178.578 176.300 -0.113 0.000 1.134 91 R CA 1.872 57.884 56.100 -0.147 0.000 0.952 91 R CB -0.225 30.013 30.300 -0.104 0.000 0.850 91 R HN 0.584 nan 8.270 nan 0.000 0.433 92 Q N -0.468 119.271 119.800 -0.101 0.000 2.119 92 Q HA -0.058 4.280 4.340 -0.003 0.000 0.201 92 Q C 2.130 178.099 176.000 -0.052 0.000 0.972 92 Q CA 1.271 57.035 55.803 -0.064 0.000 0.847 92 Q CB -0.008 28.700 28.738 -0.050 0.000 0.903 92 Q HN 0.461 nan 8.270 nan 0.000 0.433 93 A N 0.584 123.369 122.820 -0.059 0.000 1.933 93 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 93 A C 2.200 179.765 177.584 -0.030 0.000 1.175 93 A CA 1.781 53.808 52.037 -0.016 0.000 0.628 93 A CB -0.717 18.308 19.000 0.041 0.000 0.814 93 A HN 0.288 nan 8.150 nan 0.000 0.444 94 T N 0.016 114.528 114.554 -0.071 0.000 2.737 94 T HA -0.127 4.222 4.350 -0.003 0.000 0.265 94 T C 1.754 176.429 174.700 -0.041 0.000 1.038 94 T CA 1.578 63.642 62.100 -0.060 0.000 1.144 94 T CB -0.289 68.526 68.868 -0.088 0.000 0.866 94 T HN 0.656 nan 8.240 nan 0.000 0.434 95 E N 0.883 121.055 120.200 -0.046 0.000 2.085 95 E HA -0.085 4.264 4.350 -0.003 0.000 0.194 95 E C 2.043 178.627 176.600 -0.026 0.000 0.994 95 E CA 0.916 57.294 56.400 -0.036 0.000 0.801 95 E CB -0.315 29.362 29.700 -0.038 0.000 0.743 95 E HN 0.419 nan 8.360 nan 0.000 0.453 96 L N -0.805 120.405 121.223 -0.022 0.000 2.478 96 L HA 0.037 4.375 4.340 -0.003 0.000 0.223 96 L C 1.544 178.409 176.870 -0.008 0.000 1.140 96 L CA 0.611 55.443 54.840 -0.014 0.000 0.842 96 L CB 0.018 42.070 42.059 -0.011 0.000 0.953 96 L HN 0.379 nan 8.230 nan 0.000 0.452 97 G N -0.639 108.158 108.800 -0.005 0.000 2.179 97 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.220 97 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.220 97 G C 0.245 175.155 174.900 0.016 0.000 0.990 97 G CA -0.132 44.970 45.100 0.004 0.000 0.646 97 G HN 0.033 nan 8.290 nan 0.000 0.517 98 V N 1.734 121.660 119.914 0.020 0.000 2.617 98 V HA 0.152 4.270 4.120 -0.003 0.000 0.304 98 V C 1.987 178.104 176.094 0.039 0.000 1.040 98 V CA 0.839 63.160 62.300 0.037 0.000 1.149 98 V CB 1.243 33.100 31.823 0.056 0.000 0.914 98 V HN 0.318 nan 8.190 nan 0.000 0.487 99 L N 3.170 124.417 121.223 0.041 0.000 2.202 99 L HA 0.113 4.451 4.340 -0.003 0.000 0.205 99 L C 0.775 177.669 176.870 0.040 0.000 1.083 99 L CA 0.958 55.821 54.840 0.038 0.000 0.790 99 L CB 0.108 42.189 42.059 0.037 0.000 0.942 99 L HN 0.709 nan 8.230 nan 0.000 0.452 100 T N -0.698 113.874 114.554 0.031 0.000 2.886 100 T HA 0.390 4.738 4.350 -0.003 0.000 0.292 100 T C -1.367 173.342 174.700 0.016 0.000 1.012 100 T CA -0.288 61.824 62.100 0.020 0.000 0.982 100 T CB 2.262 71.112 68.868 -0.030 0.000 1.018 100 T HN -0.141 nan 8.240 nan 0.000 0.451 101 F N 3.333 123.219 119.950 -0.106 0.000 2.477 101 F HA 0.673 5.199 4.527 -0.002 0.000 0.335 101 F C -1.130 174.603 175.800 -0.112 0.000 1.130 101 F CA -0.701 57.221 58.000 -0.129 0.000 0.948 101 F CB 1.109 40.048 39.000 -0.101 0.000 1.154 101 F HN 0.297 nan 8.300 nan 0.000 0.439 102 V N 7.948 127.524 119.914 -0.562 0.000 2.376 102 V HA 0.405 4.523 4.120 -0.003 0.000 0.287 102 V C -2.261 173.651 176.094 -0.303 0.000 1.015 102 V CA -1.793 60.336 62.300 -0.286 0.000 0.834 102 V CB 1.498 33.169 31.823 -0.254 0.000 1.001 102 V HN 0.570 nan 8.190 nan 0.000 0.428 103 P HA 0.354 nan 4.420 nan 0.000 0.276 103 P C -1.018 176.335 177.300 0.089 0.000 1.230 103 P CA -0.059 63.063 63.100 0.036 0.000 0.776 103 P CB 1.430 33.312 31.700 0.304 0.000 0.888 104 I N 4.053 124.669 120.570 0.078 0.000 2.603 104 I HA 0.395 4.564 4.170 -0.003 0.000 0.300 104 I C 0.455 176.644 176.117 0.121 0.000 1.017 104 I CA -1.122 60.242 61.300 0.106 0.000 1.098 104 I CB 1.786 39.847 38.000 0.101 0.000 1.279 104 I HN 0.214 nan 8.210 nan 0.000 0.437 105 I N 4.086 124.722 120.570 0.110 0.000 2.328 105 I HA 0.274 4.442 4.170 -0.003 0.000 0.287 105 I C 0.556 176.726 176.117 0.088 0.000 1.012 105 I CA -0.050 61.314 61.300 0.107 0.000 1.195 105 I CB 1.149 39.205 38.000 0.094 0.000 1.350 105 I HN 0.667 nan 8.210 nan 0.000 0.464 106 S N 4.126 119.885 115.700 0.099 0.000 2.798 106 S HA 0.418 4.886 4.470 -0.003 0.000 0.312 106 S C 0.973 175.621 174.600 0.080 0.000 1.122 106 S CA -0.629 57.638 58.200 0.112 0.000 0.949 106 S CB 2.117 65.437 63.200 0.200 0.000 1.235 106 S HN 0.618 nan 8.310 nan 0.000 0.552 107 E N 0.436 120.687 120.200 0.085 0.000 2.097 107 E HA -0.168 4.181 4.350 -0.003 0.000 0.196 107 E C 1.442 178.065 176.600 0.039 0.000 1.000 107 E CA 1.168 57.600 56.400 0.053 0.000 0.804 107 E CB -0.033 29.701 29.700 0.056 0.000 0.740 107 E HN 0.598 nan 8.360 nan 0.000 0.454 108 R N 0.167 120.693 120.500 0.044 0.000 2.468 108 R HA 0.129 4.467 4.340 -0.003 0.000 0.280 108 R C 0.602 176.921 176.300 0.032 0.000 0.963 108 R CA 0.083 56.199 56.100 0.027 0.000 1.083 108 R CB 0.919 31.232 30.300 0.022 0.000 1.200 108 R HN 0.063 nan 8.270 nan 0.000 0.541 109 S N -0.255 115.474 115.700 0.048 0.000 2.671 109 S HA 0.208 4.677 4.470 -0.003 0.000 0.272 109 S C 0.092 174.770 174.600 0.131 0.000 1.174 109 S CA -0.833 57.420 58.200 0.090 0.000 1.004 109 S CB 0.549 63.812 63.200 0.104 0.000 1.077 109 S HN 0.131 nan 8.310 nan 0.000 0.553 110 F N 1.223 121.200 119.950 0.045 0.000 2.553 110 F HA 0.237 4.763 4.527 -0.002 0.000 0.356 110 F C 1.513 177.347 175.800 0.056 0.000 1.142 110 F CA 0.139 58.173 58.000 0.057 0.000 1.322 110 F CB 0.616 39.667 39.000 0.085 0.000 1.126 110 F HN 0.541 nan 8.300 nan 0.000 0.599 111 Q N 2.345 121.845 119.800 -0.499 0.000 2.431 111 Q HA 0.090 4.428 4.340 -0.003 0.000 0.244 111 Q C 0.026 175.897 176.000 -0.216 0.000 0.880 111 Q CA 0.270 55.920 55.803 -0.255 0.000 0.954 111 Q CB 0.049 28.658 28.738 -0.215 0.000 1.105 111 Q HN 0.461 nan 8.270 nan 0.000 0.558 112 K N 2.704 122.828 120.400 -0.460 0.000 2.307 112 K HA -0.019 4.299 4.320 -0.003 0.000 0.285 112 K C 0.946 177.653 176.600 0.178 0.000 1.073 112 K CA 0.189 56.417 56.287 -0.099 0.000 0.996 112 K CB 0.597 33.046 32.500 -0.086 0.000 0.994 112 K HN 0.304 nan 8.250 nan 0.000 0.452 113 E N 2.890 123.158 120.200 0.114 0.000 2.118 113 E HA -0.256 4.092 4.350 -0.003 0.000 0.195 113 E C 1.414 178.086 176.600 0.119 0.000 0.992 113 E CA 1.308 57.787 56.400 0.133 0.000 0.804 113 E CB 0.235 29.986 29.700 0.085 0.000 0.741 113 E HN 0.639 nan 8.360 nan 0.000 0.458 114 E N -0.154 120.101 120.200 0.091 0.000 2.118 114 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 114 E C 1.869 178.509 176.600 0.067 0.000 0.992 114 E CA 1.115 57.553 56.400 0.063 0.000 0.804 114 E CB -0.146 29.582 29.700 0.047 0.000 0.741 114 E HN 0.346 nan 8.360 nan 0.000 0.458 115 A N 0.936 123.842 122.820 0.144 0.000 1.968 115 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 115 A C 2.062 179.647 177.584 0.003 0.000 1.169 115 A CA 0.882 52.997 52.037 0.130 0.000 0.638 115 A CB -0.310 18.908 19.000 0.365 0.000 0.812 115 A HN 0.293 nan 8.150 nan 0.000 0.446 116 I N 0.079 120.703 120.570 0.090 0.000 2.252 116 I HA -0.194 3.975 4.170 -0.003 0.000 0.245 116 I C 2.409 178.433 176.117 -0.155 0.000 1.102 116 I CA 1.117 62.414 61.300 -0.005 0.000 1.385 116 I CB -1.370 36.753 38.000 0.204 0.000 1.064 116 I HN 0.290 nan 8.210 nan 0.000 0.414 117 L N 0.314 121.505 121.223 -0.054 0.000 2.083 117 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 117 L C 2.549 179.324 176.870 -0.158 0.000 1.083 117 L CA 1.331 56.128 54.840 -0.072 0.000 0.752 117 L CB -0.525 41.527 42.059 -0.011 0.000 0.899 117 L HN 0.222 nan 8.230 nan 0.000 0.433 118 K N -0.164 120.138 120.400 -0.162 0.000 2.025 118 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 118 K C 2.084 178.489 176.600 -0.325 0.000 1.049 118 K CA 0.906 57.084 56.287 -0.182 0.000 0.933 118 K CB -0.047 32.379 32.500 -0.123 0.000 0.714 118 K HN 0.100 nan 8.250 nan 0.000 0.438 119 K N 0.551 120.642 120.400 -0.516 0.000 2.211 119 K HA -0.040 4.279 4.320 -0.003 0.000 0.203 119 K C 2.000 177.808 176.600 -1.320 0.000 1.050 119 K CA 1.120 56.873 56.287 -0.889 0.000 0.945 119 K CB -0.447 31.405 32.500 -1.079 0.000 0.732 119 K HN 0.135 nan 8.250 nan 0.000 0.451 120 T N 1.705 115.658 114.554 -1.003 0.000 2.849 120 T HA -0.123 4.226 4.350 -0.003 0.000 0.270 120 T C 1.606 176.157 174.700 -0.249 0.000 1.066 120 T CA 1.206 62.987 62.100 -0.531 0.000 1.130 120 T CB -0.030 68.756 68.868 -0.137 0.000 0.864 120 T HN 0.393 nan 8.240 nan 0.000 0.481 121 E N 0.825 120.874 120.200 -0.252 0.000 2.077 121 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 121 E C 2.268 178.801 176.600 -0.111 0.000 0.989 121 E CA 1.019 57.340 56.400 -0.131 0.000 0.800 121 E CB -0.098 29.532 29.700 -0.116 0.000 0.746 121 E HN 0.427 nan 8.360 nan 0.000 0.452 122 K N 0.289 120.574 120.400 -0.191 0.000 2.057 122 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 122 K C 1.859 178.483 176.600 0.040 0.000 1.050 122 K CA 1.210 57.440 56.287 -0.095 0.000 0.935 122 K CB -0.020 32.403 32.500 -0.127 0.000 0.715 122 K HN 0.119 nan 8.250 nan 0.000 0.439 123 W N 1.715 122.963 121.300 -0.086 0.000 2.342 123 W HA -0.118 4.540 4.660 -0.004 0.000 0.297 123 W C 1.784 178.223 176.519 -0.133 0.000 1.213 123 W CA 0.852 58.116 57.345 -0.135 0.000 1.251 123 W CB -0.628 28.733 29.460 -0.164 0.000 1.136 123 W HN 0.151 nan 8.180 nan 0.000 0.526 124 K N -0.073 120.395 120.400 0.112 0.000 2.148 124 K HA -0.110 4.208 4.320 -0.003 0.000 0.204 124 K C 2.111 178.700 176.600 -0.019 0.000 1.050 124 K CA 1.106 57.413 56.287 0.033 0.000 0.942 124 K CB -0.270 32.246 32.500 0.027 0.000 0.724 124 K HN 0.090 nan 8.250 nan 0.000 0.446 125 R N 0.355 120.851 120.500 -0.007 0.000 2.075 125 R HA -0.066 4.272 4.340 -0.003 0.000 0.232 125 R C 2.139 178.414 176.300 -0.043 0.000 1.126 125 R CA 0.971 57.055 56.100 -0.026 0.000 0.963 125 R CB -0.313 29.990 30.300 0.006 0.000 0.858 125 R HN 0.072 nan 8.270 nan 0.000 0.435 126 I N 0.336 120.898 120.570 -0.013 0.000 2.286 126 I HA -0.223 3.946 4.170 -0.003 0.000 0.248 126 I C 2.287 178.354 176.117 -0.083 0.000 1.115 126 I CA 1.109 62.388 61.300 -0.035 0.000 1.392 126 I CB -0.505 37.490 38.000 -0.008 0.000 1.065 126 I HN -0.100 nan 8.210 nan 0.000 0.418 127 V N 0.537 120.396 119.914 -0.092 0.000 2.287 127 V HA -0.294 3.825 4.120 -0.003 0.000 0.248 127 V C 2.408 178.411 176.094 -0.151 0.000 1.053 127 V CA 1.996 64.227 62.300 -0.116 0.000 1.027 127 V CB -0.478 31.286 31.823 -0.098 0.000 0.646 127 V HN 0.333 nan 8.190 nan 0.000 0.447 128 I N -0.396 120.045 120.570 -0.215 0.000 2.226 128 I HA -0.179 3.990 4.170 -0.003 0.000 0.245 128 I C 2.609 178.581 176.117 -0.242 0.000 1.100 128 I CA 1.223 62.304 61.300 -0.365 0.000 1.374 128 I CB -0.373 37.292 38.000 -0.558 0.000 1.057 128 I HN 0.307 nan 8.210 nan 0.000 0.413 129 E N 0.879 120.974 120.200 -0.175 0.000 2.106 129 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 129 E C 2.309 178.839 176.600 -0.117 0.000 0.984 129 E CA 1.389 57.697 56.400 -0.152 0.000 0.806 129 E CB -0.330 29.294 29.700 -0.127 0.000 0.750 129 E HN 0.496 nan 8.360 nan 0.000 0.458 130 A N 0.727 123.485 122.820 -0.103 0.000 1.969 130 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 130 A C 2.266 179.809 177.584 -0.068 0.000 1.169 130 A CA 1.189 53.177 52.037 -0.081 0.000 0.635 130 A CB -0.424 18.527 19.000 -0.082 0.000 0.810 130 A HN 0.152 nan 8.150 nan 0.000 0.445 131 M N -0.621 118.935 119.600 -0.074 0.000 2.086 131 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 131 M C 2.126 178.416 176.300 -0.016 0.000 1.067 131 M CA 1.868 57.147 55.300 -0.035 0.000 1.116 131 M CB -0.318 32.266 32.600 -0.027 0.000 1.348 131 M HN 0.320 nan 8.290 nan 0.000 0.407 132 K N -0.073 120.307 120.400 -0.034 0.000 2.026 132 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 132 K C 2.009 178.573 176.600 -0.060 0.000 1.048 132 K CA 1.422 57.688 56.287 -0.037 0.000 0.929 132 K CB -0.197 32.258 32.500 -0.076 0.000 0.713 132 K HN 0.423 nan 8.250 nan 0.000 0.439 133 Q N -0.037 119.722 119.800 -0.068 0.000 2.167 133 Q HA -0.037 4.302 4.340 -0.003 0.000 0.202 133 Q C 1.687 177.661 176.000 -0.044 0.000 0.970 133 Q CA 1.220 56.988 55.803 -0.058 0.000 0.855 133 Q CB 0.193 28.897 28.738 -0.057 0.000 0.911 133 Q HN 0.145 nan 8.270 nan 0.000 0.438 134 S N -0.303 115.374 115.700 -0.038 0.000 2.575 134 S HA 0.132 4.600 4.470 -0.003 0.000 0.215 134 S C -0.072 174.514 174.600 -0.023 0.000 0.966 134 S CA -0.208 57.974 58.200 -0.030 0.000 0.911 134 S CB 0.282 63.465 63.200 -0.030 0.000 0.780 134 S HN 0.288 nan 8.310 nan 0.000 0.514 135 R N 1.026 121.515 120.500 -0.018 0.000 3.423 135 R HA -0.153 4.185 4.340 -0.003 0.000 0.271 135 R C -0.100 176.199 176.300 -0.001 0.000 1.093 135 R CA 0.367 56.463 56.100 -0.007 0.000 0.730 135 R CB -1.615 28.676 30.300 -0.015 0.000 1.190 135 R HN 0.379 nan 8.270 nan 0.000 0.437 136 R N 1.690 122.193 120.500 0.005 0.000 2.229 136 R HA 0.204 4.542 4.340 -0.003 0.000 0.332 136 R C -1.502 174.819 176.300 0.035 0.000 0.989 136 R CA -1.657 54.449 56.100 0.010 0.000 0.842 136 R CB 0.883 31.184 30.300 0.001 0.000 1.119 136 R HN -0.114 nan 8.270 nan 0.000 0.456 137 P HA -0.002 nan 4.420 nan 0.000 0.235 137 P C 0.298 177.633 177.300 0.058 0.000 1.177 137 P CA 0.464 63.592 63.100 0.046 0.000 0.785 137 P CB 0.139 31.841 31.700 0.004 0.000 0.885 138 I N -1.033 119.564 120.570 0.044 0.000 2.412 138 I HA 0.523 4.692 4.170 -0.003 0.000 0.296 138 I C -2.843 173.305 176.117 0.052 0.000 0.987 138 I CA -3.505 57.822 61.300 0.045 0.000 1.180 138 I CB 1.205 39.221 38.000 0.027 0.000 1.340 138 I HN -0.257 nan 8.210 nan 0.000 0.455 139 P HA 0.290 nan 4.420 nan 0.000 0.274 139 P C -0.916 176.404 177.300 0.033 0.000 1.256 139 P CA -0.621 62.510 63.100 0.051 0.000 0.795 139 P CB 1.437 33.181 31.700 0.074 0.000 1.038 140 M N 0.893 120.504 119.600 0.018 0.000 2.167 140 M HA 0.239 4.717 4.480 -0.003 0.000 0.333 140 M C 0.107 176.431 176.300 0.040 0.000 1.030 140 M CA -0.602 54.713 55.300 0.024 0.000 0.963 140 M CB 0.989 33.590 32.600 0.001 0.000 1.589 140 M HN 0.311 nan 8.290 nan 0.000 0.431 141 E N 5.252 125.487 120.200 0.059 0.000 2.316 141 E HA 0.250 4.598 4.350 -0.003 0.000 0.275 141 E C -1.375 175.295 176.600 0.116 0.000 1.029 141 E CA -0.206 56.238 56.400 0.074 0.000 0.871 141 E CB 0.774 30.513 29.700 0.064 0.000 1.022 141 E HN 0.724 nan 8.360 nan 0.000 0.418 142 I N 5.442 126.092 120.570 0.133 0.000 2.330 142 I HA 0.223 4.391 4.170 -0.003 0.000 0.289 142 I C 0.237 176.468 176.117 0.190 0.000 1.001 142 I CA -0.590 60.841 61.300 0.219 0.000 1.193 142 I CB 1.228 39.368 38.000 0.232 0.000 1.345 142 I HN 0.384 nan 8.210 nan 0.000 0.461 143 K N 5.295 125.805 120.400 0.185 0.000 2.148 143 K HA 0.474 4.792 4.320 -0.003 0.000 0.239 143 K C -0.216 176.481 176.600 0.162 0.000 1.018 143 K CA -0.968 55.402 56.287 0.139 0.000 0.923 143 K CB 1.127 33.685 32.500 0.097 0.000 1.117 143 K HN 0.384 nan 8.250 nan 0.000 0.477 144 K N 2.028 122.505 120.400 0.128 0.000 2.319 144 K HA 0.111 4.429 4.320 -0.003 0.000 0.265 144 K C -2.180 174.504 176.600 0.140 0.000 1.000 144 K CA -1.372 54.991 56.287 0.126 0.000 0.943 144 K CB 0.087 32.644 32.500 0.095 0.000 0.950 144 K HN 0.399 nan 8.250 nan 0.000 0.485 145 P HA 0.023 nan 4.420 nan 0.000 0.275 145 P C -0.773 176.600 177.300 0.121 0.000 1.228 145 P CA -0.264 62.927 63.100 0.152 0.000 0.786 145 P CB 0.918 32.719 31.700 0.169 0.000 0.927 146 V N 0.580 120.565 119.914 0.118 0.000 3.102 146 V HA 0.655 4.773 4.120 -0.003 0.000 0.312 146 V C -0.295 175.844 176.094 0.075 0.000 1.135 146 V CA -1.258 61.097 62.300 0.093 0.000 1.022 146 V CB 2.346 34.230 31.823 0.101 0.000 1.056 146 V HN 0.291 nan 8.190 nan 0.000 0.436 147 R N 1.377 121.905 120.500 0.047 0.000 2.459 147 R HA 0.422 4.760 4.340 -0.003 0.000 0.281 147 R C 0.854 177.152 176.300 -0.004 0.000 1.050 147 R CA -0.640 55.478 56.100 0.031 0.000 1.055 147 R CB 1.037 31.349 30.300 0.021 0.000 1.045 147 R HN 0.902 nan 8.270 nan 0.000 0.495 148 L N 2.580 123.796 121.223 -0.011 0.000 2.079 148 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 148 L C 1.924 178.729 176.870 -0.109 0.000 1.081 148 L CA 2.262 57.056 54.840 -0.076 0.000 0.752 148 L CB -0.645 41.387 42.059 -0.045 0.000 0.896 148 L HN 0.811 nan 8.230 nan 0.000 0.433 149 S N -2.231 113.433 115.700 -0.060 0.000 2.507 149 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 149 S C 1.268 175.841 174.600 -0.044 0.000 0.988 149 S CA 1.026 59.194 58.200 -0.054 0.000 0.944 149 S CB -0.531 62.651 63.200 -0.029 0.000 0.762 149 S HN 0.546 nan 8.310 nan 0.000 0.526 150 D N 0.839 121.214 120.400 -0.042 0.000 2.395 150 D HA 0.316 4.954 4.640 -0.003 0.000 0.213 150 D C 0.087 176.363 176.300 -0.039 0.000 1.110 150 D CA -0.052 53.934 54.000 -0.024 0.000 0.835 150 D CB 0.251 41.050 40.800 -0.001 0.000 0.965 150 D HN 0.422 nan 8.370 nan 0.000 0.505 151 L N 0.906 122.071 121.223 -0.095 0.000 2.417 151 L HA 0.305 4.643 4.340 -0.003 0.000 0.268 151 L C -0.096 176.790 176.870 0.027 0.000 1.158 151 L CA -0.254 54.503 54.840 -0.139 0.000 0.819 151 L CB 0.832 42.662 42.059 -0.381 0.000 1.112 151 L HN -0.272 nan 8.230 nan 0.000 0.458 152 I N 3.449 124.058 120.570 0.065 0.000 2.647 152 I HA 0.325 4.493 4.170 -0.003 0.000 0.295 152 I C -2.194 173.929 176.117 0.010 0.000 1.078 152 I CA -1.816 59.526 61.300 0.071 0.000 1.048 152 I CB 2.131 40.140 38.000 0.016 0.000 1.239 152 I HN 0.356 nan 8.210 nan 0.000 0.421 153 P HA 0.166 nan 4.420 nan 0.000 0.252 153 P C -0.204 176.958 177.300 -0.230 0.000 1.727 153 P CA -0.064 62.704 63.100 -0.555 0.000 1.134 153 P CB 0.601 31.805 31.700 -0.828 0.000 1.876 154 E N 0.306 120.453 120.200 -0.088 0.000 2.318 154 E HA 0.037 4.386 4.350 -0.003 0.000 0.193 154 E C 0.644 177.224 176.600 -0.034 0.000 0.998 154 E CA 0.505 56.887 56.400 -0.031 0.000 0.859 154 E CB 0.234 29.957 29.700 0.039 0.000 0.812 154 E HN 0.383 nan 8.360 nan 0.000 0.492 155 S N 0.685 116.364 115.700 -0.035 0.000 2.686 155 S HA 0.145 4.613 4.470 -0.003 0.000 0.270 155 S C 1.246 175.781 174.600 -0.108 0.000 1.194 155 S CA -0.523 57.648 58.200 -0.049 0.000 0.990 155 S CB 1.055 64.253 63.200 -0.004 0.000 1.029 155 S HN 0.076 nan 8.310 nan 0.000 0.560 156 E N 0.239 120.349 120.200 -0.150 0.000 2.150 156 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 156 E C 0.194 176.682 176.600 -0.187 0.000 0.985 156 E CA 0.956 57.252 56.400 -0.174 0.000 0.814 156 E CB 0.184 29.755 29.700 -0.215 0.000 0.752 156 E HN 0.434 nan 8.360 nan 0.000 0.466 157 E N 0.616 120.682 120.200 -0.224 0.000 2.275 157 E HA 0.200 4.549 4.350 -0.003 0.000 0.270 157 E C -1.577 175.022 176.600 -0.001 0.000 0.882 157 E CA -0.624 55.709 56.400 -0.111 0.000 0.758 157 E CB 0.893 30.537 29.700 -0.092 0.000 1.195 157 E HN -0.106 nan 8.360 nan 0.000 0.419 158 N N 5.052 123.735 118.700 -0.029 0.000 2.442 158 N HA 0.451 5.189 4.740 -0.003 0.000 0.274 158 N C -0.793 174.790 175.510 0.122 0.000 1.002 158 N CA -0.347 52.681 53.050 -0.037 0.000 0.910 158 N CB 1.369 39.550 38.487 -0.511 0.000 1.244 158 N HN 0.450 nan 8.380 nan 0.000 0.492 159 I N 1.653 122.404 120.570 0.301 0.000 2.646 159 I HA 0.511 4.679 4.170 -0.003 0.000 0.299 159 I C -0.300 175.982 176.117 0.274 0.000 1.036 159 I CA -0.927 60.533 61.300 0.266 0.000 1.074 159 I CB 2.827 40.938 38.000 0.186 0.000 1.258 159 I HN 0.330 nan 8.210 nan 0.000 0.430 160 I N 5.903 126.567 120.570 0.156 0.000 2.418 160 I HA 0.398 4.566 4.170 -0.003 0.000 0.287 160 I C -1.211 174.957 176.117 0.086 0.000 1.008 160 I CA -0.640 60.675 61.300 0.025 0.000 1.104 160 I CB 1.285 39.177 38.000 -0.180 0.000 1.264 160 I HN 0.469 nan 8.210 nan 0.000 0.438 161 L N 7.132 128.444 121.223 0.148 0.000 2.278 161 L HA 0.375 4.714 4.340 -0.003 0.000 0.287 161 L C -0.889 176.116 176.870 0.227 0.000 1.072 161 L CA 0.051 54.981 54.840 0.151 0.000 0.819 161 L CB 0.646 42.775 42.059 0.117 0.000 1.176 161 L HN 0.567 nan 8.230 nan 0.000 0.435 162 D N 2.470 122.977 120.400 0.177 0.000 2.736 162 D HA 0.099 4.737 4.640 -0.003 0.000 0.243 162 D C 0.568 176.932 176.300 0.106 0.000 1.304 162 D CA -0.476 53.654 54.000 0.217 0.000 0.934 162 D CB 1.174 42.139 40.800 0.274 0.000 1.382 162 D HN 0.482 nan 8.370 nan 0.000 0.571 163 N N 2.755 121.415 118.700 -0.067 0.000 2.457 163 N HA -0.091 4.647 4.740 -0.003 0.000 0.180 163 N C 0.837 176.253 175.510 -0.157 0.000 1.050 163 N CA 0.386 53.321 53.050 -0.191 0.000 0.906 163 N CB -0.086 38.161 38.487 -0.399 0.000 0.968 163 N HN 0.249 nan 8.380 nan 0.000 0.445 164 F N -0.191 119.842 119.950 0.138 0.000 2.765 164 F HA 0.296 4.824 4.527 0.001 0.000 0.302 164 F C 0.087 175.996 175.800 0.182 0.000 1.111 164 F CA -0.572 57.508 58.000 0.133 0.000 1.359 164 F CB -0.420 38.658 39.000 0.131 0.000 1.097 164 F HN -0.048 nan 8.300 nan 0.000 0.577 165 Y N 0.300 120.711 120.300 0.185 0.000 2.442 165 Y HA 0.379 4.927 4.550 -0.004 0.000 0.344 165 Y C -0.011 175.933 175.900 0.073 0.000 0.976 165 Y CA -1.575 56.597 58.100 0.120 0.000 1.040 165 Y CB 1.087 39.609 38.460 0.103 0.000 1.228 165 Y HN -0.041 nan 8.280 nan 0.000 0.451 166 E N 4.493 124.329 120.200 -0.607 0.000 1.842 166 E HA 0.193 4.542 4.350 -0.003 0.000 0.278 166 E C 0.263 176.632 176.600 -0.385 0.000 1.171 166 E CA -0.079 56.077 56.400 -0.407 0.000 1.127 166 E CB 0.085 29.572 29.700 -0.355 0.000 1.100 166 E HN 0.820 nan 8.360 nan 0.000 0.456 167 G N 1.092 109.872 108.800 -0.034 0.000 2.509 167 G HA2 0.338 4.296 3.960 -0.003 0.000 0.269 167 G HA3 0.338 4.296 3.960 -0.003 0.000 0.269 167 G C 0.229 175.164 174.900 0.058 0.000 1.416 167 G CA -0.419 44.771 45.100 0.150 0.000 1.052 167 G HN 0.302 nan 8.290 nan 0.000 0.542 168 V N -2.719 117.241 119.914 0.077 0.000 2.997 168 V HA 0.596 4.715 4.120 -0.003 0.000 0.311 168 V C -0.000 176.103 176.094 0.016 0.000 1.066 168 V CA -1.297 61.025 62.300 0.036 0.000 1.039 168 V CB 1.153 33.001 31.823 0.041 0.000 1.081 168 V HN 0.604 nan 8.190 nan 0.000 0.467 169 K N 2.516 122.911 120.400 -0.008 0.000 2.237 169 K HA 0.315 4.633 4.320 -0.003 0.000 0.270 169 K C -1.897 174.683 176.600 -0.033 0.000 1.015 169 K CA -1.283 54.986 56.287 -0.029 0.000 0.949 169 K CB 0.948 33.420 32.500 -0.047 0.000 0.976 169 K HN 0.454 nan 8.250 nan 0.000 0.472 170 P HA -0.252 nan 4.420 nan 0.000 0.216 170 P C 0.561 177.806 177.300 -0.091 0.000 1.150 170 P CA 1.523 64.587 63.100 -0.061 0.000 0.843 170 P CB 0.121 31.772 31.700 -0.081 0.000 0.787 171 K N -1.292 119.031 120.400 -0.128 0.000 2.555 171 K HA -0.041 4.278 4.320 -0.003 0.000 0.193 171 K C 0.569 177.120 176.600 -0.081 0.000 1.032 171 K CA 1.136 57.328 56.287 -0.159 0.000 1.004 171 K CB -0.358 32.025 32.500 -0.194 0.000 0.804 171 K HN 0.068 nan 8.250 nan 0.000 0.496 172 D N 1.601 121.974 120.400 -0.044 0.000 2.398 172 D HA 0.020 4.659 4.640 -0.003 0.000 0.210 172 D C 0.729 177.036 176.300 0.012 0.000 1.094 172 D CA 0.055 54.047 54.000 -0.015 0.000 0.839 172 D CB 0.721 41.514 40.800 -0.011 0.000 0.963 172 D HN 0.200 nan 8.370 nan 0.000 0.506 173 V N -0.555 119.373 119.914 0.024 0.000 3.441 173 V HA 0.296 4.414 4.120 -0.003 0.000 0.300 173 V C 0.655 176.800 176.094 0.085 0.000 1.062 173 V CA -0.972 61.366 62.300 0.064 0.000 1.064 173 V CB 0.699 32.577 31.823 0.091 0.000 1.197 173 V HN -0.177 nan 8.190 nan 0.000 0.451 174 N N 0.979 119.748 118.700 0.114 0.000 2.549 174 N HA 0.185 4.923 4.740 -0.003 0.000 0.267 174 N C 0.431 176.060 175.510 0.198 0.000 1.182 174 N CA 0.174 53.285 53.050 0.102 0.000 1.019 174 N CB -0.424 38.087 38.487 0.039 0.000 1.380 174 N HN 0.774 nan 8.380 nan 0.000 0.505 175 L N 1.282 122.611 121.223 0.176 0.000 2.610 175 L HA 0.087 4.425 4.340 -0.003 0.000 0.232 175 L C 1.136 178.135 176.870 0.215 0.000 1.149 175 L CA 0.451 55.435 54.840 0.240 0.000 0.872 175 L CB 0.056 42.214 42.059 0.164 0.000 0.992 175 L HN 0.335 nan 8.230 nan 0.000 0.447 176 E N 0.503 120.777 120.200 0.124 0.000 2.474 176 E HA 0.189 4.537 4.350 -0.003 0.000 0.195 176 E C 0.867 177.476 176.600 0.016 0.000 1.039 176 E CA 0.003 56.446 56.400 0.072 0.000 0.881 176 E CB 0.263 29.987 29.700 0.040 0.000 0.970 176 E HN 0.283 nan 8.360 nan 0.000 0.486 177 A N 1.587 124.381 122.820 -0.044 0.000 2.445 177 A HA 0.121 4.439 4.320 -0.003 0.000 0.242 177 A C 1.164 178.597 177.584 -0.251 0.000 1.075 177 A CA -0.086 51.794 52.037 -0.262 0.000 0.777 177 A CB 0.574 19.209 19.000 -0.607 0.000 1.013 177 A HN -0.160 nan 8.150 nan 0.000 0.493 178 K N 0.292 120.568 120.400 -0.207 0.000 2.284 178 K HA 0.060 4.378 4.320 -0.003 0.000 0.198 178 K C 0.666 177.202 176.600 -0.106 0.000 1.048 178 K CA 1.418 57.651 56.287 -0.090 0.000 0.987 178 K CB -0.070 32.401 32.500 -0.048 0.000 0.800 178 K HN 0.899 nan 8.250 nan 0.000 0.486 179 T N -1.601 112.803 114.554 -0.250 0.000 2.876 179 T HA 0.645 4.994 4.350 -0.003 0.000 0.289 179 T C -0.794 173.705 174.700 -0.335 0.000 1.014 179 T CA -0.753 61.255 62.100 -0.153 0.000 0.986 179 T CB 1.347 70.173 68.868 -0.069 0.000 1.021 179 T HN -0.060 nan 8.240 nan 0.000 0.458 180 Y N 0.050 120.376 120.300 0.042 0.000 2.512 180 Y HA 0.652 5.200 4.550 -0.003 0.000 0.348 180 Y C 0.136 176.094 175.900 0.096 0.000 0.990 180 Y CA -1.009 57.127 58.100 0.060 0.000 1.033 180 Y CB 2.881 41.377 38.460 0.060 0.000 1.259 180 Y HN 0.732 nan 8.280 nan 0.000 0.461 181 S N 1.715 117.605 115.700 0.317 0.000 2.552 181 S HA 0.693 5.161 4.470 -0.003 0.000 0.314 181 S C -1.269 173.570 174.600 0.399 0.000 1.099 181 S CA -0.690 57.743 58.200 0.389 0.000 1.070 181 S CB 1.137 64.608 63.200 0.451 0.000 0.998 181 S HN 0.343 nan 8.310 nan 0.000 0.474 182 V N 4.143 124.264 119.914 0.345 0.000 2.444 182 V HA 0.499 4.618 4.120 -0.003 0.000 0.294 182 V C -0.510 175.730 176.094 0.243 0.000 1.022 182 V CA -0.720 61.730 62.300 0.248 0.000 0.850 182 V CB 1.773 33.676 31.823 0.132 0.000 0.992 182 V HN 0.645 nan 8.190 nan 0.000 0.426 183 V N 5.678 125.698 119.914 0.176 0.000 2.370 183 V HA 0.589 4.707 4.120 -0.003 0.000 0.283 183 V C -0.166 176.053 176.094 0.209 0.000 1.023 183 V CA -0.502 61.870 62.300 0.119 0.000 0.857 183 V CB 1.723 33.439 31.823 -0.180 0.000 0.985 183 V HN 0.616 nan 8.190 nan 0.000 0.443 184 V N 3.400 123.451 119.914 0.229 0.000 2.680 184 V HA 0.799 4.917 4.120 -0.003 0.000 0.309 184 V C 0.711 176.828 176.094 0.038 0.000 1.052 184 V CA -0.359 62.045 62.300 0.174 0.000 0.908 184 V CB 1.993 33.845 31.823 0.047 0.000 1.001 184 V HN 0.934 nan 8.190 nan 0.000 0.431 185 G N 3.301 111.866 108.800 -0.391 0.000 2.522 185 G HA2 0.679 4.638 3.960 -0.003 0.000 0.304 185 G HA3 0.679 4.638 3.960 -0.003 0.000 0.304 185 G C -2.604 172.052 174.900 -0.406 0.000 1.210 185 G CA -1.218 43.320 45.100 -0.936 0.000 0.960 185 G HN 0.558 nan 8.290 nan 0.000 0.497 186 P HA 0.257 nan 4.420 nan 0.000 0.293 186 P C 0.143 177.376 177.300 -0.113 0.000 1.304 186 P CA -0.270 62.748 63.100 -0.137 0.000 0.767 186 P CB 1.439 33.098 31.700 -0.067 0.000 1.247 187 E N -0.048 120.126 120.200 -0.044 0.000 2.097 187 E HA -0.146 4.203 4.350 -0.003 0.000 0.196 187 E C 2.066 178.665 176.600 -0.002 0.000 1.000 187 E CA 2.249 58.636 56.400 -0.022 0.000 0.804 187 E CB -1.225 28.479 29.700 0.007 0.000 0.740 187 E HN 0.690 nan 8.360 nan 0.000 0.454 188 G N -0.648 108.160 108.800 0.012 0.000 2.920 188 G HA2 0.283 4.242 3.960 -0.003 0.000 0.208 188 G HA3 0.283 4.242 3.960 -0.003 0.000 0.208 188 G C 0.774 175.756 174.900 0.137 0.000 1.159 188 G CA 0.210 45.351 45.100 0.069 0.000 0.784 188 G HN 0.542 nan 8.290 nan 0.000 0.535 189 G N -0.624 108.178 108.800 0.004 0.000 2.693 189 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.226 189 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.226 189 G C -0.502 174.352 174.900 -0.076 0.000 1.354 189 G CA -0.538 44.545 45.100 -0.029 0.000 0.873 189 G HN 0.314 nan 8.290 nan 0.000 0.562 190 F N 1.607 121.710 119.950 0.256 0.000 2.408 190 F HA 0.610 5.134 4.527 -0.004 0.000 0.344 190 F C 1.333 177.205 175.800 0.121 0.000 1.112 190 F CA -0.124 57.962 58.000 0.143 0.000 1.096 190 F CB 1.793 40.849 39.000 0.093 0.000 1.129 190 F HN 0.790 nan 8.300 nan 0.000 0.486 191 S N 2.407 118.246 115.700 0.232 0.000 2.593 191 S HA 0.186 4.654 4.470 -0.003 0.000 0.269 191 S C 1.026 175.671 174.600 0.075 0.000 1.334 191 S CA -0.688 57.558 58.200 0.076 0.000 1.015 191 S CB 0.938 64.162 63.200 0.039 0.000 0.912 191 S HN 0.725 nan 8.310 nan 0.000 0.541 192 K N 0.786 121.195 120.400 0.016 0.000 2.097 192 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 192 K C 2.406 179.010 176.600 0.006 0.000 1.049 192 K CA 1.330 57.634 56.287 0.028 0.000 0.933 192 K CB -0.203 32.305 32.500 0.014 0.000 0.717 192 K HN 0.651 nan 8.250 nan 0.000 0.442 193 R N 1.845 122.344 120.500 -0.002 0.000 2.073 193 R HA -0.177 4.162 4.340 -0.003 0.000 0.234 193 R C 2.301 178.584 176.300 -0.029 0.000 1.134 193 R CA 2.033 58.125 56.100 -0.013 0.000 0.952 193 R CB -0.036 30.258 30.300 -0.009 0.000 0.850 193 R HN 0.374 nan 8.270 nan 0.000 0.433 194 E N -0.024 120.165 120.200 -0.019 0.000 2.152 194 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 194 E C 1.703 178.219 176.600 -0.140 0.000 0.983 194 E CA 1.371 57.739 56.400 -0.054 0.000 0.818 194 E CB -0.095 29.602 29.700 -0.005 0.000 0.758 194 E HN 0.383 nan 8.360 nan 0.000 0.467 195 S N 0.638 116.259 115.700 -0.132 0.000 2.406 195 S HA -0.224 4.244 4.470 -0.003 0.000 0.228 195 S C 2.162 176.628 174.600 -0.224 0.000 1.020 195 S CA 1.045 59.099 58.200 -0.243 0.000 0.965 195 S CB -0.127 62.982 63.200 -0.152 0.000 0.798 195 S HN 0.221 nan 8.310 nan 0.000 0.488 196 Q N 1.740 121.451 119.800 -0.150 0.000 2.084 196 Q HA 0.029 4.367 4.340 -0.003 0.000 0.202 196 Q C 1.864 177.796 176.000 -0.113 0.000 0.978 196 Q CA 1.847 57.570 55.803 -0.134 0.000 0.844 196 Q CB -0.759 27.937 28.738 -0.070 0.000 0.898 196 Q HN 0.725 nan 8.270 nan 0.000 0.426 197 I N -0.376 120.134 120.570 -0.101 0.000 2.226 197 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 197 I C 1.977 178.044 176.117 -0.084 0.000 1.100 197 I CA 0.645 61.896 61.300 -0.080 0.000 1.374 197 I CB -0.262 37.694 38.000 -0.074 0.000 1.057 197 I HN 0.254 nan 8.210 nan 0.000 0.413 198 L N 0.777 121.911 121.223 -0.149 0.000 2.093 198 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 198 L C 2.623 179.495 176.870 0.003 0.000 1.085 198 L CA 1.722 56.477 54.840 -0.142 0.000 0.755 198 L CB -0.552 41.259 42.059 -0.413 0.000 0.904 198 L HN 0.072 nan 8.230 nan 0.000 0.435 199 R N -0.783 119.662 120.500 -0.092 0.000 2.081 199 R HA -0.190 4.149 4.340 -0.003 0.000 0.235 199 R C 2.178 178.459 176.300 -0.031 0.000 1.131 199 R CA 1.522 57.579 56.100 -0.072 0.000 0.960 199 R CB -0.345 29.831 30.300 -0.206 0.000 0.856 199 R HN 0.487 nan 8.270 nan 0.000 0.436 200 E N 1.264 121.440 120.200 -0.040 0.000 2.150 200 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 200 E C 1.321 177.915 176.600 -0.010 0.000 0.985 200 E CA 1.074 57.459 56.400 -0.025 0.000 0.814 200 E CB 0.205 29.888 29.700 -0.028 0.000 0.752 200 E HN 0.201 nan 8.360 nan 0.000 0.466 201 K N -1.199 119.212 120.400 0.019 0.000 2.504 201 K HA -0.006 4.313 4.320 -0.003 0.000 0.195 201 K C 1.000 177.589 176.600 -0.019 0.000 1.036 201 K CA 0.599 56.905 56.287 0.032 0.000 0.984 201 K CB 0.418 32.977 32.500 0.099 0.000 0.788 201 K HN 0.313 nan 8.250 nan 0.000 0.488 202 G N 0.360 109.141 108.800 -0.031 0.000 2.227 202 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.168 202 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.168 202 G C -0.233 174.523 174.900 -0.239 0.000 1.006 202 G CA -0.786 44.223 45.100 -0.151 0.000 0.684 202 G HN 0.107 nan 8.290 nan 0.000 0.489 203 F N 1.855 121.753 119.950 -0.087 0.000 2.410 203 F HA 0.514 5.039 4.527 -0.003 0.000 0.348 203 F C 0.885 176.642 175.800 -0.072 0.000 1.106 203 F CA -0.332 57.619 58.000 -0.083 0.000 1.163 203 F CB 1.354 40.278 39.000 -0.127 0.000 1.129 203 F HN -0.052 nan 8.300 nan 0.000 0.516 204 K N 2.663 123.126 120.400 0.105 0.000 2.276 204 K HA 0.209 4.527 4.320 -0.003 0.000 0.285 204 K C -0.066 176.592 176.600 0.097 0.000 1.062 204 K CA -0.238 56.095 56.287 0.077 0.000 0.918 204 K CB 0.811 33.349 32.500 0.063 0.000 1.055 204 K HN 0.616 nan 8.250 nan 0.000 0.477 205 S N 3.279 119.027 115.700 0.081 0.000 2.505 205 S HA 0.227 4.696 4.470 -0.003 0.000 0.276 205 S C -0.577 174.112 174.600 0.148 0.000 1.274 205 S CA -0.701 57.563 58.200 0.106 0.000 1.053 205 S CB 0.528 63.791 63.200 0.105 0.000 0.919 205 S HN 0.389 nan 8.310 nan 0.000 0.490 206 V N 6.059 126.047 119.914 0.122 0.000 2.555 206 V HA 0.580 4.698 4.120 -0.003 0.000 0.302 206 V C -0.529 175.614 176.094 0.082 0.000 1.038 206 V CA -0.855 61.499 62.300 0.091 0.000 0.887 206 V CB 1.664 33.527 31.823 0.065 0.000 0.991 206 V HN 0.773 nan 8.190 nan 0.000 0.434 207 L N 5.878 127.132 121.223 0.051 0.000 2.343 207 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 207 L C -0.684 176.181 176.870 -0.009 0.000 0.996 207 L CA 0.090 54.945 54.840 0.025 0.000 0.831 207 L CB 1.305 43.373 42.059 0.016 0.000 1.232 207 L HN 0.526 nan 8.230 nan 0.000 0.413 208 L N 4.048 125.260 121.223 -0.019 0.000 2.399 208 L HA 0.514 4.852 4.340 -0.003 0.000 0.266 208 L C 0.136 176.971 176.870 -0.059 0.000 1.114 208 L CA -0.565 54.253 54.840 -0.037 0.000 0.804 208 L CB 0.886 42.927 42.059 -0.030 0.000 1.146 208 L HN 0.537 nan 8.230 nan 0.000 0.451 209 E N 2.261 122.413 120.200 -0.081 0.000 2.221 209 E HA 0.360 4.709 4.350 -0.003 0.000 0.268 209 E C -1.747 174.753 176.600 -0.167 0.000 0.933 209 E CA -1.361 54.961 56.400 -0.129 0.000 0.809 209 E CB 1.823 31.447 29.700 -0.126 0.000 1.190 209 E HN 0.453 nan 8.360 nan 0.000 0.406 210 P HA 0.190 nan 4.420 nan 0.000 0.268 210 P C -0.470 176.518 177.300 -0.521 0.000 1.248 210 P CA 0.342 63.153 63.100 -0.482 0.000 0.851 210 P CB 0.694 31.959 31.700 -0.726 0.000 1.238 211 Y N -0.355 119.928 120.300 -0.028 0.000 2.753 211 Y HA 0.460 5.008 4.550 -0.003 0.000 0.324 211 Y C 0.802 176.673 175.900 -0.049 0.000 1.147 211 Y CA -1.142 56.938 58.100 -0.033 0.000 1.173 211 Y CB 0.006 38.450 38.460 -0.026 0.000 1.361 211 Y HN -0.426 nan 8.280 nan 0.000 0.545 212 T N 3.261 117.901 114.554 0.143 0.000 2.780 212 T HA 0.535 4.884 4.350 -0.003 0.000 0.294 212 T C -0.244 174.462 174.700 0.011 0.000 0.949 212 T CA -0.458 61.648 62.100 0.009 0.000 1.074 212 T CB -0.198 68.640 68.868 -0.050 0.000 0.910 212 T HN 0.259 nan 8.240 nan 0.000 0.501 213 L N 2.430 123.642 121.223 -0.019 0.000 2.358 213 L HA 0.618 4.956 4.340 -0.003 0.000 0.268 213 L C 0.895 177.743 176.870 -0.036 0.000 1.032 213 L CA -1.493 53.339 54.840 -0.013 0.000 0.805 213 L CB 0.716 42.769 42.059 -0.010 0.000 1.253 213 L HN 0.306 nan 8.230 nan 0.000 0.452 214 R N 0.035 120.520 120.500 -0.026 0.000 2.615 214 R HA 0.159 4.498 4.340 -0.003 0.000 0.270 214 R C 1.043 177.320 176.300 -0.038 0.000 1.081 214 R CA -0.143 55.937 56.100 -0.032 0.000 1.154 214 R CB 0.604 30.891 30.300 -0.022 0.000 1.063 214 R HN 0.680 nan 8.270 nan 0.000 0.519 215 T N 1.998 116.524 114.554 -0.047 0.000 2.624 215 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 215 T C 1.626 176.306 174.700 -0.033 0.000 1.041 215 T CA 2.116 64.185 62.100 -0.050 0.000 1.159 215 T CB -0.089 68.746 68.868 -0.056 0.000 0.863 215 T HN 0.651 nan 8.240 nan 0.000 0.434 216 E N 1.173 121.356 120.200 -0.028 0.000 2.118 216 E HA -0.162 4.187 4.350 -0.003 0.000 0.195 216 E C 2.002 178.592 176.600 -0.018 0.000 0.992 216 E CA 1.634 58.020 56.400 -0.023 0.000 0.804 216 E CB -1.080 28.603 29.700 -0.027 0.000 0.741 216 E HN 0.463 nan 8.360 nan 0.000 0.458 217 T N 1.486 116.030 114.554 -0.017 0.000 2.777 217 T HA 0.045 4.393 4.350 -0.003 0.000 0.266 217 T C 2.090 176.784 174.700 -0.011 0.000 1.040 217 T CA 1.648 63.741 62.100 -0.011 0.000 1.141 217 T CB -0.300 68.563 68.868 -0.008 0.000 0.868 217 T HN 0.428 nan 8.240 nan 0.000 0.444 218 A N 1.104 123.915 122.820 -0.015 0.000 1.933 218 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 218 A C 2.582 180.163 177.584 -0.005 0.000 1.175 218 A CA 1.157 53.187 52.037 -0.013 0.000 0.628 218 A CB -1.032 17.956 19.000 -0.021 0.000 0.814 218 A HN 0.338 nan 8.150 nan 0.000 0.444 219 V N -0.319 119.592 119.914 -0.004 0.000 2.255 219 V HA -0.253 3.866 4.120 -0.003 0.000 0.247 219 V C 2.586 178.680 176.094 0.001 0.000 1.051 219 V CA 2.161 64.463 62.300 0.004 0.000 1.018 219 V CB -0.805 31.025 31.823 0.011 0.000 0.641 219 V HN 0.379 nan 8.190 nan 0.000 0.445 220 V N -0.334 119.578 119.914 -0.004 0.000 2.407 220 V HA -0.237 3.881 4.120 -0.003 0.000 0.248 220 V C 2.543 178.636 176.094 -0.002 0.000 1.055 220 V CA 2.183 64.480 62.300 -0.005 0.000 1.049 220 V CB -0.672 31.146 31.823 -0.007 0.000 0.662 220 V HN 0.536 nan 8.190 nan 0.000 0.455 221 S N -0.142 115.557 115.700 -0.003 0.000 2.351 221 S HA -0.156 4.312 4.470 -0.003 0.000 0.220 221 S C 2.006 176.602 174.600 -0.006 0.000 1.035 221 S CA 1.761 59.960 58.200 -0.003 0.000 1.031 221 S CB -0.355 62.841 63.200 -0.007 0.000 0.928 221 S HN 0.482 nan 8.310 nan 0.000 0.433 222 I N 1.870 122.433 120.570 -0.011 0.000 2.252 222 I HA -0.089 4.080 4.170 -0.003 0.000 0.245 222 I C 2.036 178.129 176.117 -0.040 0.000 1.102 222 I CA 1.249 62.535 61.300 -0.024 0.000 1.385 222 I CB -0.789 37.203 38.000 -0.013 0.000 1.064 222 I HN 0.116 nan 8.210 nan 0.000 0.414 223 V N 1.645 121.542 119.914 -0.029 0.000 2.343 223 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 223 V C 2.853 178.932 176.094 -0.026 0.000 1.051 223 V CA 1.952 64.229 62.300 -0.038 0.000 1.036 223 V CB -0.978 30.835 31.823 -0.016 0.000 0.654 223 V HN 0.618 nan 8.190 nan 0.000 0.451 224 S N 0.215 115.913 115.700 -0.002 0.000 2.382 224 S HA -0.179 4.290 4.470 -0.003 0.000 0.228 224 S C 1.900 176.541 174.600 0.068 0.000 1.027 224 S CA 1.494 59.706 58.200 0.020 0.000 0.991 224 S CB -0.544 62.671 63.200 0.025 0.000 0.823 224 S HN 0.374 nan 8.310 nan 0.000 0.469 225 I N 2.324 122.939 120.570 0.074 0.000 2.202 225 I HA -0.035 4.133 4.170 -0.003 0.000 0.242 225 I C 2.467 178.680 176.117 0.160 0.000 1.091 225 I CA 0.889 62.285 61.300 0.161 0.000 1.368 225 I CB -0.792 37.215 38.000 0.013 0.000 1.058 225 I HN 0.290 nan 8.210 nan 0.000 0.410 226 L N -1.093 120.111 121.223 -0.032 0.000 2.046 226 L HA -0.216 4.123 4.340 -0.003 0.000 0.208 226 L C 2.467 179.299 176.870 -0.063 0.000 1.077 226 L CA 1.096 55.833 54.840 -0.172 0.000 0.747 226 L CB -0.545 41.219 42.059 -0.492 0.000 0.896 226 L HN 0.260 nan 8.230 nan 0.000 0.432 227 M N -0.698 118.884 119.600 -0.030 0.000 2.319 227 M HA -0.100 4.378 4.480 -0.003 0.000 0.265 227 M C 1.391 177.680 176.300 -0.018 0.000 1.068 227 M CA 1.335 56.629 55.300 -0.010 0.000 1.118 227 M CB -0.791 31.800 32.600 -0.014 0.000 1.395 227 M HN 0.310 nan 8.290 nan 0.000 0.435 228 N N -0.967 117.719 118.700 -0.023 0.000 2.236 228 N HA 0.162 4.900 4.740 -0.003 0.000 0.196 228 N C -0.445 174.775 175.510 -0.483 0.000 1.114 228 N CA 0.214 53.136 53.050 -0.213 0.000 0.859 228 N CB 0.793 39.130 38.487 -0.251 0.000 0.982 228 N HN 0.137 nan 8.380 nan 0.000 0.493 229 F N 0.000 119.945 119.950 -0.008 0.000 2.286 229 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 229 F CA 0.000 58.004 58.000 0.006 0.000 1.383 229 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574