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 2egw_1_B 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 0.000 176.180 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 H N 0.705 119.806 119.070 0.051 0.000 2.580 2 H HA 0.634 5.177 4.556 -0.022 0.000 0.322 2 H C -1.057 174.157 175.328 -0.190 0.000 1.082 2 H CA -0.322 55.636 56.048 -0.150 0.000 1.383 2 H CB 1.821 31.488 29.762 -0.158 0.000 1.450 2 H HN 0.370 nan 8.280 nan 0.000 0.505 3 V N 5.470 125.212 119.914 -0.288 0.000 2.459 3 V HA 0.277 4.383 4.120 -0.022 0.000 0.295 3 V C -0.345 175.496 176.094 -0.422 0.000 1.029 3 V CA -0.452 61.757 62.300 -0.151 0.000 0.874 3 V CB 0.901 32.705 31.823 -0.031 0.000 0.985 3 V HN 0.488 nan 8.190 nan 0.000 0.438 4 F N 2.830 122.900 119.950 0.200 0.000 2.661 4 F HA 0.628 5.142 4.527 -0.022 0.000 0.347 4 F C -0.568 175.374 175.800 0.238 0.000 1.086 4 F CA -0.922 57.192 58.000 0.191 0.000 1.016 4 F CB 1.462 40.557 39.000 0.159 0.000 1.368 4 F HN 0.415 nan 8.300 nan 0.000 0.505 5 Y N 0.215 120.700 120.300 0.308 0.000 2.446 5 Y HA 0.617 5.154 4.550 -0.022 0.000 0.345 5 Y C -0.638 175.379 175.900 0.195 0.000 0.984 5 Y CA -0.652 57.575 58.100 0.211 0.000 1.058 5 Y CB 1.851 40.400 38.460 0.148 0.000 1.220 5 Y HN 0.488 nan 8.280 nan 0.000 0.455 6 S N 3.690 119.183 115.700 -0.346 0.000 2.546 6 S HA 0.412 4.869 4.470 -0.022 0.000 0.272 6 S C -1.139 173.398 174.600 -0.104 0.000 1.140 6 S CA -0.615 57.530 58.200 -0.092 0.000 0.920 6 S CB 1.191 64.397 63.200 0.010 0.000 1.083 6 S HN 0.848 nan 8.310 nan 0.000 0.476 7 E N 2.274 122.515 120.200 0.068 0.000 3.157 7 E HA 0.250 4.587 4.350 -0.022 0.000 0.203 7 E C -0.996 175.681 176.600 0.128 0.000 0.982 7 E CA -0.016 56.454 56.400 0.117 0.000 1.217 7 E CB 0.798 30.594 29.700 0.160 0.000 1.123 7 E HN 0.615 nan 8.360 nan 0.000 0.457 8 E N 1.430 121.693 120.200 0.105 0.000 2.404 8 E HA 0.145 4.482 4.350 -0.022 0.000 0.298 8 E C -1.239 175.307 176.600 -0.089 0.000 0.908 8 E CA -0.337 56.078 56.400 0.025 0.000 0.808 8 E CB 1.036 30.738 29.700 0.005 0.000 1.380 8 E HN -0.002 nan 8.360 nan 0.000 0.392 9 R N 4.700 125.123 120.500 -0.129 0.000 2.402 9 R HA 0.283 4.609 4.340 -0.022 0.000 0.290 9 R C -0.728 175.480 176.300 -0.154 0.000 1.321 9 R CA -0.665 55.273 56.100 -0.269 0.000 1.283 9 R CB 0.311 30.287 30.300 -0.540 0.000 1.111 9 R HN 0.371 nan 8.270 nan 0.000 0.578 10 R N 2.824 123.251 120.500 -0.121 0.000 2.308 10 R HA 0.475 4.802 4.340 -0.022 0.000 0.325 10 R C 0.284 176.528 176.300 -0.093 0.000 1.161 10 R CA 0.102 56.151 56.100 -0.085 0.000 1.022 10 R CB 0.889 31.151 30.300 -0.063 0.000 1.091 10 R HN 0.708 nan 8.270 nan 0.000 0.497 11 G N 2.629 111.376 108.800 -0.089 0.000 2.488 11 G HA2 -0.331 3.615 3.960 -0.022 0.000 0.237 11 G HA3 -0.331 3.615 3.960 -0.022 0.000 0.237 11 G C -0.090 174.737 174.900 -0.120 0.000 1.209 11 G CA -0.027 45.022 45.100 -0.084 0.000 0.929 11 G HN 0.606 nan 8.290 nan 0.000 0.578 12 N N 0.365 118.999 118.700 -0.110 0.000 2.322 12 N HA 0.242 4.969 4.740 -0.022 0.000 0.216 12 N C -0.415 174.999 175.510 -0.160 0.000 1.144 12 N CA 0.158 53.126 53.050 -0.138 0.000 0.830 12 N CB -0.195 38.237 38.487 -0.090 0.000 1.034 12 N HN 0.281 nan 8.380 nan 0.000 0.484 13 L N 1.732 122.859 121.223 -0.159 0.000 2.305 13 L HA 0.382 4.709 4.340 -0.022 0.000 0.284 13 L C -0.483 176.270 176.870 -0.195 0.000 1.013 13 L CA -0.382 54.370 54.840 -0.148 0.000 0.819 13 L CB 1.801 43.797 42.059 -0.106 0.000 1.227 13 L HN -0.092 nan 8.230 nan 0.000 0.417 14 L N 5.287 126.388 121.223 -0.202 0.000 2.255 14 L HA 0.367 4.694 4.340 -0.022 0.000 0.289 14 L C -0.125 176.660 176.870 -0.142 0.000 1.046 14 L CA -0.400 54.303 54.840 -0.229 0.000 0.816 14 L CB 1.173 43.095 42.059 -0.229 0.000 1.197 14 L HN 0.433 nan 8.230 nan 0.000 0.427 15 I N 4.425 124.915 120.570 -0.133 0.000 2.472 15 I HA 0.286 4.442 4.170 -0.022 0.000 0.290 15 I C 0.194 176.258 176.117 -0.088 0.000 1.016 15 I CA -0.148 61.084 61.300 -0.113 0.000 1.348 15 I CB 1.213 39.159 38.000 -0.090 0.000 1.417 15 I HN 0.256 nan 8.210 nan 0.000 0.521 16 L N 6.487 127.633 121.223 -0.127 0.000 2.322 16 L HA 0.690 5.016 4.340 -0.022 0.000 0.269 16 L C 0.082 176.912 176.870 -0.067 0.000 1.012 16 L CA -0.540 54.246 54.840 -0.089 0.000 0.815 16 L CB 1.237 43.173 42.059 -0.205 0.000 1.295 16 L HN 0.480 nan 8.230 nan 0.000 0.438 17 R N 0.513 121.012 120.500 -0.002 0.000 2.846 17 R HA 0.485 4.811 4.340 -0.022 0.000 0.263 17 R C 0.016 176.327 176.300 0.018 0.000 1.080 17 R CA -0.909 55.190 56.100 -0.002 0.000 0.961 17 R CB 0.997 31.307 30.300 0.016 0.000 1.231 17 R HN 0.729 nan 8.270 nan 0.000 0.465 18 E N -0.136 120.065 120.200 0.002 0.000 3.484 18 E HA -0.338 3.998 4.350 -0.022 0.000 0.416 18 E C 1.329 177.918 176.600 -0.018 0.000 1.593 18 E CA 1.712 58.110 56.400 -0.004 0.000 1.570 18 E CB -1.238 28.470 29.700 0.013 0.000 1.551 18 E HN 0.850 nan 8.360 nan 0.000 0.437 19 G N 0.383 109.177 108.800 -0.009 0.000 2.448 19 G HA2 -0.265 3.682 3.960 -0.022 0.000 0.219 19 G HA3 -0.265 3.682 3.960 -0.022 0.000 0.219 19 G C 1.125 176.014 174.900 -0.017 0.000 1.127 19 G CA 0.881 45.936 45.100 -0.076 0.000 0.766 19 G HN 0.250 nan 8.290 nan 0.000 0.552 20 E N 0.229 120.521 120.200 0.153 0.000 2.409 20 E HA -0.071 4.266 4.350 -0.022 0.000 0.198 20 E C 2.746 179.430 176.600 0.140 0.000 1.024 20 E CA 1.027 57.594 56.400 0.278 0.000 0.861 20 E CB 0.120 29.968 29.700 0.247 0.000 0.788 20 E HN 0.555 nan 8.360 nan 0.000 0.521 21 V N -1.963 117.962 119.914 0.019 0.000 2.795 21 V HA 0.065 4.172 4.120 -0.022 0.000 0.243 21 V C 1.793 177.888 176.094 0.003 0.000 1.069 21 V CA 0.401 62.682 62.300 -0.032 0.000 1.089 21 V CB -0.033 31.745 31.823 -0.074 0.000 0.756 21 V HN -0.089 nan 8.190 nan 0.000 0.471 22 K N 0.121 120.477 120.400 -0.074 0.000 2.211 22 K HA -0.064 4.243 4.320 -0.022 0.000 0.203 22 K C 2.114 178.669 176.600 -0.076 0.000 1.050 22 K CA 1.611 57.829 56.287 -0.115 0.000 0.945 22 K CB -0.664 31.708 32.500 -0.214 0.000 0.732 22 K HN 0.634 nan 8.250 nan 0.000 0.451 23 H N -0.608 118.532 119.070 0.115 0.000 2.372 23 H HA -0.002 4.541 4.556 -0.022 0.000 0.301 23 H C 1.994 177.426 175.328 0.173 0.000 1.065 23 H CA 0.661 56.805 56.048 0.159 0.000 1.364 23 H CB -0.459 29.453 29.762 0.251 0.000 1.406 23 H HN 0.087 nan 8.280 nan 0.000 0.521 24 F N 2.635 122.628 119.950 0.072 0.000 2.046 24 F HA -0.249 4.264 4.527 -0.023 0.000 0.297 24 F C 2.858 178.579 175.800 -0.131 0.000 1.123 24 F CA 2.043 59.916 58.000 -0.212 0.000 1.199 24 F CB 0.003 38.710 39.000 -0.489 0.000 0.972 24 F HN 0.102 nan 8.300 nan 0.000 0.474 25 R N -0.391 120.172 120.500 0.105 0.000 2.092 25 R HA -0.071 4.256 4.340 -0.022 0.000 0.231 25 R C 1.733 178.022 176.300 -0.018 0.000 1.119 25 R CA 1.687 57.805 56.100 0.029 0.000 0.970 25 R CB -1.407 28.919 30.300 0.043 0.000 0.864 25 R HN 0.244 nan 8.270 nan 0.000 0.440 26 V N 1.328 121.247 119.914 0.008 0.000 3.241 26 V HA -0.071 4.036 4.120 -0.022 0.000 0.269 26 V C 1.787 177.869 176.094 -0.021 0.000 1.151 26 V CA 1.427 63.732 62.300 0.010 0.000 1.158 26 V CB -0.628 31.224 31.823 0.050 0.000 0.764 26 V HN 0.353 nan 8.190 nan 0.000 0.508 27 R N -0.582 119.865 120.500 -0.089 0.000 2.432 27 R HA 0.227 4.554 4.340 -0.022 0.000 0.260 27 R C 0.262 176.429 176.300 -0.222 0.000 0.935 27 R CA -0.454 55.532 56.100 -0.191 0.000 1.080 27 R CB 0.324 30.417 30.300 -0.345 0.000 1.155 27 R HN 0.166 nan 8.270 nan 0.000 0.531 28 R N 1.816 122.223 120.500 -0.156 0.000 2.828 28 R HA -0.182 4.145 4.340 -0.022 0.000 0.233 28 R C -0.339 175.870 176.300 -0.151 0.000 0.821 28 R CA 0.620 56.650 56.100 -0.117 0.000 0.563 28 R CB -1.305 28.962 30.300 -0.056 0.000 1.117 28 R HN 0.198 nan 8.270 nan 0.000 0.508 29 I N 1.968 122.373 120.570 -0.275 0.000 2.533 29 I HA -0.010 4.147 4.170 -0.022 0.000 0.284 29 I C 1.131 177.214 176.117 -0.055 0.000 1.109 29 I CA 0.094 61.258 61.300 -0.227 0.000 1.412 29 I CB 0.449 38.166 38.000 -0.471 0.000 1.396 29 I HN 0.176 nan 8.210 nan 0.000 0.543 30 E N 5.233 125.437 120.200 0.007 0.000 2.354 30 E HA 0.125 4.461 4.350 -0.022 0.000 0.269 30 E C 0.073 176.716 176.600 0.072 0.000 1.036 30 E CA -0.610 55.812 56.400 0.037 0.000 0.876 30 E CB 0.875 30.597 29.700 0.036 0.000 1.009 30 E HN 0.312 nan 8.360 nan 0.000 0.416 31 K N 2.033 122.476 120.400 0.071 0.000 2.561 31 K HA -0.178 4.129 4.320 -0.022 0.000 0.280 31 K C -0.151 176.492 176.600 0.073 0.000 0.975 31 K CA 0.822 57.159 56.287 0.084 0.000 1.024 31 K CB 0.164 32.700 32.500 0.061 0.000 0.883 31 K HN 0.664 nan 8.250 nan 0.000 0.496 32 D N 0.660 121.106 120.400 0.075 0.000 3.028 32 D HA -0.202 4.424 4.640 -0.022 0.000 0.207 32 D C -0.558 175.770 176.300 0.048 0.000 1.100 32 D CA 1.530 55.557 54.000 0.045 0.000 0.995 32 D CB -0.548 40.271 40.800 0.031 0.000 1.108 32 D HN 0.706 nan 8.370 nan 0.000 0.421 33 E N 0.617 120.871 120.200 0.090 0.000 2.390 33 E HA 0.191 4.527 4.350 -0.022 0.000 0.261 33 E C -0.194 176.464 176.600 0.098 0.000 1.076 33 E CA -0.299 56.167 56.400 0.110 0.000 0.905 33 E CB 0.686 30.479 29.700 0.154 0.000 0.984 33 E HN 0.300 nan 8.360 nan 0.000 0.427 34 E N 2.669 122.920 120.200 0.086 0.000 2.175 34 E HA 0.360 4.696 4.350 -0.022 0.000 0.278 34 E C -1.285 175.413 176.600 0.163 0.000 0.969 34 E CA -0.574 55.832 56.400 0.010 0.000 0.796 34 E CB 0.557 30.258 29.700 0.001 0.000 1.104 34 E HN 0.349 nan 8.360 nan 0.000 0.395 35 F N 1.061 121.130 119.950 0.199 0.000 2.685 35 F HA 0.821 5.334 4.527 -0.022 0.000 0.315 35 F C -0.411 175.548 175.800 0.264 0.000 1.126 35 F CA -1.124 57.041 58.000 0.275 0.000 0.950 35 F CB 0.825 40.105 39.000 0.467 0.000 1.360 35 F HN 0.375 nan 8.300 nan 0.000 0.469 36 G N 0.197 109.391 108.800 0.656 0.000 2.453 36 G HA2 0.651 4.597 3.960 -0.022 0.000 0.323 36 G HA3 0.651 4.597 3.960 -0.022 0.000 0.323 36 G C -2.190 173.068 174.900 0.598 0.000 1.198 36 G CA -1.214 44.172 45.100 0.476 0.000 0.959 36 G HN 0.735 nan 8.290 nan 0.000 0.482 37 V N 1.879 122.077 119.914 0.472 0.000 2.577 37 V HA 0.357 4.463 4.120 -0.022 0.000 0.303 37 V C -0.655 175.630 176.094 0.318 0.000 1.042 37 V CA -0.754 61.800 62.300 0.423 0.000 0.872 37 V CB 1.583 33.642 31.823 0.394 0.000 0.998 37 V HN 0.803 nan 8.190 nan 0.000 0.423 38 I N 4.299 125.005 120.570 0.226 0.000 2.395 38 I HA 0.657 4.814 4.170 -0.022 0.000 0.289 38 I C -0.525 175.635 176.117 0.071 0.000 1.023 38 I CA 0.505 61.895 61.300 0.150 0.000 1.350 38 I CB 0.686 38.759 38.000 0.121 0.000 1.409 38 I HN 0.857 nan 8.210 nan 0.000 0.507 39 H N 4.615 123.719 119.070 0.057 0.000 3.038 39 H HA 0.350 4.893 4.556 -0.022 0.000 0.362 39 H C -0.659 174.723 175.328 0.089 0.000 1.167 39 H CA -0.490 55.563 56.048 0.009 0.000 1.197 39 H CB 1.151 30.960 29.762 0.079 0.000 1.840 39 H HN 0.737 nan 8.280 nan 0.000 0.540 40 E N 3.228 123.081 120.200 -0.578 0.000 2.068 40 E HA -0.289 4.048 4.350 -0.022 0.000 0.192 40 E C 0.742 177.293 176.600 -0.082 0.000 1.358 40 E CA 1.160 57.358 56.400 -0.336 0.000 0.696 40 E CB -1.299 28.153 29.700 -0.414 0.000 1.065 40 E HN 1.057 nan 8.360 nan 0.000 0.327 41 G N 0.238 109.011 108.800 -0.045 0.000 2.175 41 G HA2 -0.333 3.613 3.960 -0.022 0.000 0.244 41 G HA3 -0.333 3.613 3.960 -0.022 0.000 0.244 41 G C 0.052 174.939 174.900 -0.023 0.000 0.982 41 G CA 0.535 45.626 45.100 -0.014 0.000 0.641 41 G HN 0.491 nan 8.290 nan 0.000 0.527 42 K N -0.872 119.510 120.400 -0.030 0.000 2.579 42 K HA 0.723 5.029 4.320 -0.022 0.000 0.284 42 K C -1.093 175.435 176.600 -0.121 0.000 0.990 42 K CA -1.318 54.898 56.287 -0.119 0.000 0.880 42 K CB 1.369 33.720 32.500 -0.249 0.000 1.488 42 K HN 0.275 nan 8.250 nan 0.000 0.425 43 I N 0.219 120.699 120.570 -0.149 0.000 2.392 43 I HA 0.389 4.546 4.170 -0.022 0.000 0.295 43 I C -1.008 175.023 176.117 -0.143 0.000 0.985 43 I CA -0.674 60.610 61.300 -0.027 0.000 1.221 43 I CB 0.390 38.413 38.000 0.038 0.000 1.366 43 I HN 0.435 nan 8.210 nan 0.000 0.467 44 Y N 3.720 124.069 120.300 0.081 0.000 2.409 44 Y HA 0.629 5.165 4.550 -0.022 0.000 0.339 44 Y C 0.042 175.977 175.900 0.058 0.000 1.033 44 Y CA -1.201 56.932 58.100 0.055 0.000 1.094 44 Y CB 1.741 40.225 38.460 0.041 0.000 1.210 44 Y HN 0.281 nan 8.280 nan 0.000 0.456 45 V N 3.353 123.362 119.914 0.158 0.000 2.461 45 V HA 0.288 4.394 4.120 -0.022 0.000 0.275 45 V C -0.275 175.808 176.094 -0.017 0.000 1.047 45 V CA -0.372 61.967 62.300 0.065 0.000 0.955 45 V CB 0.111 31.948 31.823 0.023 0.000 0.988 45 V HN 0.890 nan 8.190 nan 0.000 0.471 46 C N 4.888 124.069 119.300 -0.199 0.000 2.802 46 C HA 0.705 5.152 4.460 -0.022 0.000 0.307 46 C C -0.147 174.328 174.990 -0.858 0.000 1.222 46 C CA -1.373 57.412 59.018 -0.388 0.000 1.580 46 C CB 1.836 29.457 27.740 -0.198 0.000 2.119 46 C HN 0.973 nan 8.230 nan 0.000 0.479 47 K N 0.372 120.489 120.400 -0.472 0.000 2.270 47 K HA 0.674 4.980 4.320 -0.022 0.000 0.255 47 K C -0.699 175.855 176.600 -0.078 0.000 0.936 47 K CA -0.534 55.558 56.287 -0.325 0.000 0.809 47 K CB 1.700 34.124 32.500 -0.126 0.000 1.131 47 K HN 0.476 nan 8.250 nan 0.000 0.427 48 V N 5.311 125.361 119.914 0.227 0.000 2.452 48 V HA -0.048 4.058 4.120 -0.022 0.000 0.286 48 V C 1.417 177.590 176.094 0.131 0.000 0.995 48 V CA 0.165 62.676 62.300 0.351 0.000 1.116 48 V CB 0.172 32.298 31.823 0.504 0.000 0.954 48 V HN 0.928 nan 8.190 nan 0.000 0.473 49 R N 6.015 126.551 120.500 0.061 0.000 2.073 49 R HA -0.010 4.317 4.340 -0.022 0.000 0.234 49 R C 0.844 177.150 176.300 0.011 0.000 1.134 49 R CA 1.893 57.999 56.100 0.011 0.000 0.952 49 R CB -0.032 30.254 30.300 -0.023 0.000 0.850 49 R HN 0.914 nan 8.270 nan 0.000 0.433 50 R N 0.025 120.521 120.500 -0.007 0.000 4.599 50 R HA 0.025 4.352 4.340 -0.022 0.000 0.243 50 R C -1.833 174.430 176.300 -0.061 0.000 1.010 50 R CA -0.449 55.645 56.100 -0.010 0.000 1.340 50 R CB -0.007 30.284 30.300 -0.015 0.000 1.223 50 R HN 0.119 nan 8.270 nan 0.000 0.609 51 E N 3.062 123.240 120.200 -0.037 0.000 1.996 51 E HA 0.157 4.493 4.350 -0.022 0.000 0.280 51 E C -0.850 175.714 176.600 -0.060 0.000 1.092 51 E CA -0.667 55.680 56.400 -0.089 0.000 0.862 51 E CB 1.035 30.730 29.700 -0.008 0.000 1.066 51 E HN 0.540 nan 8.360 nan 0.000 0.396 52 D N 2.854 123.203 120.400 -0.085 0.000 2.363 52 D HA -0.080 4.547 4.640 -0.022 0.000 0.240 52 D C 1.404 177.673 176.300 -0.052 0.000 1.236 52 D CA -0.364 53.599 54.000 -0.061 0.000 0.927 52 D CB 0.973 41.732 40.800 -0.068 0.000 1.150 52 D HN 0.371 nan 8.370 nan 0.000 0.458 53 K N 1.674 122.051 120.400 -0.038 0.000 2.103 53 K HA -0.199 4.107 4.320 -0.022 0.000 0.207 53 K C 1.583 178.161 176.600 -0.038 0.000 1.048 53 K CA 1.216 57.485 56.287 -0.031 0.000 0.930 53 K CB -0.210 32.275 32.500 -0.024 0.000 0.716 53 K HN 0.262 nan 8.250 nan 0.000 0.444 54 R N 1.867 122.341 120.500 -0.045 0.000 1.904 54 R HA 0.056 4.383 4.340 -0.022 0.000 0.178 54 R C 0.781 177.041 176.300 -0.068 0.000 1.718 54 R CA 0.573 56.644 56.100 -0.047 0.000 1.331 54 R CB -0.557 29.720 30.300 -0.038 0.000 1.089 54 R HN 0.389 nan 8.270 nan 0.000 0.479 55 E N 0.567 120.723 120.200 -0.072 0.000 2.683 55 E HA 0.089 4.426 4.350 -0.022 0.000 0.266 55 E C -0.640 175.870 176.600 -0.150 0.000 1.434 55 E CA -0.008 56.333 56.400 -0.099 0.000 1.137 55 E CB 0.270 29.918 29.700 -0.086 0.000 0.992 55 E HN 0.313 nan 8.360 nan 0.000 0.607 56 I N 0.106 120.551 120.570 -0.208 0.000 2.651 56 I HA 0.147 4.303 4.170 -0.022 0.000 0.277 56 I C -1.378 174.548 176.117 -0.318 0.000 1.290 56 I CA -0.207 60.896 61.300 -0.328 0.000 1.120 56 I CB 1.342 39.003 38.000 -0.565 0.000 1.373 56 I HN 0.611 nan 8.210 nan 0.000 0.452 57 S N 5.232 120.805 115.700 -0.212 0.000 2.564 57 S HA 0.673 5.130 4.470 -0.022 0.000 0.278 57 S C -0.141 174.387 174.600 -0.119 0.000 1.333 57 S CA -0.462 57.649 58.200 -0.148 0.000 1.048 57 S CB 0.848 63.990 63.200 -0.097 0.000 0.900 57 S HN 0.727 nan 8.310 nan 0.000 0.505 58 C N 2.412 121.673 119.300 -0.064 0.000 2.397 58 C HA 0.501 4.947 4.460 -0.022 0.000 0.325 58 C C 0.210 175.195 174.990 -0.009 0.000 1.201 58 C CA -0.790 58.261 59.018 0.055 0.000 1.377 58 C CB 0.404 28.265 27.740 0.201 0.000 2.038 58 C HN 0.985 nan 8.230 nan 0.000 0.457 59 E N 3.059 123.246 120.200 -0.021 0.000 2.259 59 E HA 0.276 4.612 4.350 -0.022 0.000 0.281 59 E C -0.332 176.223 176.600 -0.075 0.000 1.037 59 E CA -0.420 55.946 56.400 -0.056 0.000 0.854 59 E CB 0.577 30.251 29.700 -0.044 0.000 1.051 59 E HN 0.505 nan 8.360 nan 0.000 0.409 60 I N 5.879 126.400 120.570 -0.081 0.000 2.496 60 I HA -0.063 4.094 4.170 -0.022 0.000 0.285 60 I C 1.328 177.431 176.117 -0.023 0.000 1.080 60 I CA 0.245 61.511 61.300 -0.056 0.000 1.404 60 I CB 0.732 38.673 38.000 -0.100 0.000 1.403 60 I HN 0.500 nan 8.210 nan 0.000 0.539 61 V N 3.176 123.089 119.914 -0.002 0.000 3.212 61 V HA 0.330 4.437 4.120 -0.022 0.000 0.244 61 V C 0.249 176.361 176.094 0.030 0.000 1.151 61 V CA 0.498 62.797 62.300 -0.002 0.000 1.119 61 V CB 0.111 31.917 31.823 -0.029 0.000 0.838 61 V HN 0.903 nan 8.190 nan 0.000 0.470 62 E N -0.110 120.130 120.200 0.066 0.000 2.451 62 E HA 0.280 4.617 4.350 -0.022 0.000 0.295 62 E C -1.141 175.516 176.600 0.096 0.000 0.966 62 E CA -0.607 55.835 56.400 0.070 0.000 0.808 62 E CB 1.148 30.866 29.700 0.030 0.000 1.242 62 E HN 0.137 nan 8.360 nan 0.000 0.412 63 E N 4.180 124.427 120.200 0.078 0.000 2.070 63 E HA 0.141 4.478 4.350 -0.022 0.000 0.282 63 E C -0.918 175.615 176.600 -0.111 0.000 1.104 63 E CA -0.451 55.912 56.400 -0.062 0.000 0.876 63 E CB 0.449 30.126 29.700 -0.039 0.000 1.055 63 E HN 0.460 nan 8.360 nan 0.000 0.401 64 L N 4.307 125.442 121.223 -0.146 0.000 2.397 64 L HA 0.078 4.405 4.340 -0.022 0.000 0.271 64 L C 0.363 177.167 176.870 -0.110 0.000 1.148 64 L CA -0.134 54.649 54.840 -0.095 0.000 0.825 64 L CB 0.671 42.693 42.059 -0.060 0.000 1.117 64 L HN 0.453 nan 8.230 nan 0.000 0.456 65 E N -0.070 120.090 120.200 -0.066 0.000 2.392 65 E HA 0.342 4.678 4.350 -0.022 0.000 0.264 65 E C -0.277 176.293 176.600 -0.050 0.000 1.024 65 E CA -0.515 55.853 56.400 -0.054 0.000 0.903 65 E CB -0.193 29.488 29.700 -0.031 0.000 0.963 65 E HN 0.570 nan 8.360 nan 0.000 0.432 66 T N 0.013 114.540 114.554 -0.046 0.000 2.799 66 T HA 0.326 4.663 4.350 -0.022 0.000 0.286 66 T C -0.130 174.561 174.700 -0.016 0.000 0.973 66 T CA -1.139 60.941 62.100 -0.033 0.000 1.035 66 T CB 0.938 69.785 68.868 -0.035 0.000 0.932 66 T HN 0.512 nan 8.240 nan 0.000 0.469 67 K N 3.853 124.247 120.400 -0.009 0.000 2.266 67 K HA 0.371 4.678 4.320 -0.022 0.000 0.274 67 K C -0.234 176.369 176.600 0.005 0.000 1.090 67 K CA -1.010 55.277 56.287 -0.001 0.000 0.925 67 K CB -0.043 32.457 32.500 0.000 0.000 1.225 67 K HN 0.625 nan 8.250 nan 0.000 0.458 68 L N 2.819 124.047 121.223 0.009 0.000 2.395 68 L HA 0.543 4.870 4.340 -0.022 0.000 0.269 68 L C -2.361 174.521 176.870 0.020 0.000 1.133 68 L CA -1.892 52.957 54.840 0.014 0.000 0.812 68 L CB -0.651 41.417 42.059 0.015 0.000 1.125 68 L HN 0.428 nan 8.230 nan 0.000 0.452 69 P HA 0.067 nan 4.420 nan 0.000 0.261 69 P C -1.909 175.414 177.300 0.038 0.000 1.173 69 P CA -0.640 62.476 63.100 0.026 0.000 0.760 69 P CB -0.012 31.702 31.700 0.023 0.000 0.783 70 P HA -0.109 nan 4.420 nan 0.000 0.222 70 P C -0.004 177.341 177.300 0.074 0.000 1.147 70 P CA 1.609 64.751 63.100 0.069 0.000 0.790 70 P CB 0.493 32.248 31.700 0.093 0.000 0.780 71 K N -0.062 120.378 120.400 0.066 0.000 2.400 71 K HA 0.313 4.620 4.320 -0.022 0.000 0.246 71 K C -0.808 175.854 176.600 0.104 0.000 0.995 71 K CA -0.633 55.722 56.287 0.113 0.000 0.840 71 K CB 1.203 33.764 32.500 0.103 0.000 1.293 71 K HN -0.218 nan 8.250 nan 0.000 0.445 72 D N 1.999 122.492 120.400 0.155 0.000 2.485 72 D HA 0.305 4.932 4.640 -0.022 0.000 0.229 72 D C -0.909 175.478 176.300 0.145 0.000 1.101 72 D CA -0.518 53.546 54.000 0.108 0.000 0.906 72 D CB -0.058 40.784 40.800 0.070 0.000 1.019 72 D HN 0.267 nan 8.370 nan 0.000 0.516 73 I N 2.009 122.632 120.570 0.089 0.000 2.392 73 I HA 0.268 4.425 4.170 -0.022 0.000 0.295 73 I C 0.624 176.750 176.117 0.014 0.000 0.985 73 I CA -0.248 61.095 61.300 0.072 0.000 1.221 73 I CB 2.082 40.082 38.000 -0.000 0.000 1.366 73 I HN 0.138 nan 8.210 nan 0.000 0.467 74 T N 6.877 121.427 114.554 -0.007 0.000 2.809 74 T HA 0.432 4.768 4.350 -0.022 0.000 0.296 74 T C -0.331 174.191 174.700 -0.297 0.000 1.015 74 T CA -0.427 61.580 62.100 -0.155 0.000 0.954 74 T CB 0.455 69.230 68.868 -0.155 0.000 0.950 74 T HN 0.315 nan 8.240 nan 0.000 0.450 75 L N 4.356 125.359 121.223 -0.367 0.000 2.290 75 L HA 0.427 4.754 4.340 -0.022 0.000 0.284 75 L C -1.075 175.347 176.870 -0.747 0.000 1.078 75 L CA -0.659 53.921 54.840 -0.433 0.000 0.815 75 L CB 0.497 42.336 42.059 -0.368 0.000 1.162 75 L HN 0.676 nan 8.230 nan 0.000 0.435 76 Y N 3.318 123.458 120.300 -0.267 0.000 2.587 76 Y HA 0.294 4.830 4.550 -0.022 0.000 0.328 76 Y C 0.000 175.748 175.900 -0.253 0.000 0.980 76 Y CA -0.672 57.279 58.100 -0.248 0.000 1.272 76 Y CB 1.210 39.597 38.460 -0.122 0.000 1.094 76 Y HN 0.481 nan 8.280 nan 0.000 0.503 77 Q N 1.815 121.428 119.800 -0.311 0.000 2.314 77 Q HA 0.434 4.760 4.340 -0.022 0.000 0.259 77 Q C -0.546 175.422 176.000 -0.053 0.000 0.951 77 Q CA -0.467 55.213 55.803 -0.205 0.000 0.909 77 Q CB 1.197 29.745 28.738 -0.316 0.000 1.236 77 Q HN 0.523 nan 8.270 nan 0.000 0.444 78 S N 2.783 118.485 115.700 0.003 0.000 2.498 78 S HA 0.163 4.620 4.470 -0.022 0.000 0.281 78 S C -0.351 174.282 174.600 0.055 0.000 1.265 78 S CA -0.593 57.638 58.200 0.052 0.000 1.071 78 S CB 0.389 63.596 63.200 0.012 0.000 0.894 78 S HN 0.543 nan 8.310 nan 0.000 0.491 79 V N 4.972 124.957 119.914 0.118 0.000 2.557 79 V HA 0.025 4.131 4.120 -0.022 0.000 0.301 79 V C 1.245 177.433 176.094 0.156 0.000 1.026 79 V CA -0.227 62.162 62.300 0.149 0.000 1.137 79 V CB -0.421 31.539 31.823 0.227 0.000 0.917 79 V HN 0.982 nan 8.190 nan 0.000 0.484 80 T N 2.301 116.921 114.554 0.110 0.000 2.919 80 T HA 0.255 4.591 4.350 -0.022 0.000 0.302 80 T C 1.200 176.017 174.700 0.196 0.000 1.031 80 T CA -0.617 61.548 62.100 0.109 0.000 1.127 80 T CB 1.373 70.276 68.868 0.059 0.000 0.952 80 T HN 0.257 nan 8.240 nan 0.000 0.540 81 V N 1.021 121.055 119.914 0.200 0.000 2.392 81 V HA -0.104 4.002 4.120 -0.022 0.000 0.249 81 V C 1.555 177.806 176.094 0.260 0.000 1.059 81 V CA 1.945 64.409 62.300 0.273 0.000 1.051 81 V CB -0.750 31.161 31.823 0.146 0.000 0.658 81 V HN 0.992 nan 8.190 nan 0.000 0.455 82 D N 0.226 120.718 120.400 0.153 0.000 2.453 82 D HA 0.116 4.743 4.640 -0.022 0.000 0.223 82 D C 1.070 177.432 176.300 0.104 0.000 1.183 82 D CA 0.120 54.189 54.000 0.115 0.000 0.933 82 D CB 0.491 41.335 40.800 0.073 0.000 1.038 82 D HN 0.214 nan 8.370 nan 0.000 0.513 83 L N 3.287 124.571 121.223 0.103 0.000 2.261 83 L HA -0.195 4.132 4.340 -0.022 0.000 0.216 83 L C 2.398 179.338 176.870 0.115 0.000 1.114 83 L CA 0.992 55.876 54.840 0.073 0.000 0.777 83 L CB -0.188 41.841 42.059 -0.049 0.000 0.910 83 L HN 0.443 nan 8.230 nan 0.000 0.440 84 K N -1.032 119.418 120.400 0.082 0.000 2.362 84 K HA -0.104 4.203 4.320 -0.022 0.000 0.200 84 K C 1.612 178.248 176.600 0.060 0.000 1.046 84 K CA 1.474 57.806 56.287 0.076 0.000 0.952 84 K CB -0.416 32.113 32.500 0.049 0.000 0.753 84 K HN 0.093 nan 8.250 nan 0.000 0.466 85 T N 1.570 116.152 114.554 0.047 0.000 2.821 85 T HA -0.021 4.315 4.350 -0.022 0.000 0.267 85 T C 1.735 176.419 174.700 -0.027 0.000 1.046 85 T CA 1.108 63.216 62.100 0.012 0.000 1.139 85 T CB -0.075 68.801 68.868 0.013 0.000 0.871 85 T HN 0.169 nan 8.240 nan 0.000 0.454 86 M N 1.502 121.087 119.600 -0.025 0.000 2.446 86 M HA -0.062 4.405 4.480 -0.022 0.000 0.263 86 M C 1.456 177.564 176.300 -0.320 0.000 1.066 86 M CA 1.009 56.179 55.300 -0.218 0.000 1.087 86 M CB -1.115 31.327 32.600 -0.264 0.000 1.406 86 M HN 0.157 nan 8.290 nan 0.000 0.459 87 D N 0.025 120.391 120.400 -0.055 0.000 2.084 87 D HA -0.135 4.492 4.640 -0.022 0.000 0.194 87 D C 2.073 178.303 176.300 -0.116 0.000 0.990 87 D CA 2.062 56.047 54.000 -0.026 0.000 0.826 87 D CB -0.272 40.566 40.800 0.064 0.000 0.971 87 D HN 0.349 nan 8.370 nan 0.000 0.453 88 T N -0.716 113.786 114.554 -0.086 0.000 2.904 88 T HA -0.041 4.296 4.350 -0.022 0.000 0.267 88 T C 2.056 176.685 174.700 -0.117 0.000 1.059 88 T CA 0.609 62.658 62.100 -0.085 0.000 1.137 88 T CB -0.304 68.534 68.868 -0.050 0.000 0.879 88 T HN 0.089 nan 8.240 nan 0.000 0.467 89 I N 0.704 121.188 120.570 -0.145 0.000 2.439 89 I HA -0.051 4.106 4.170 -0.022 0.000 0.251 89 I C 2.489 178.484 176.117 -0.204 0.000 1.139 89 I CA 0.604 61.834 61.300 -0.116 0.000 1.438 89 I CB -0.148 37.819 38.000 -0.056 0.000 1.085 89 I HN 0.159 nan 8.210 nan 0.000 0.427 90 V N 0.689 120.329 119.914 -0.458 0.000 2.453 90 V HA -0.214 3.893 4.120 -0.022 0.000 0.247 90 V C 2.586 178.468 176.094 -0.353 0.000 1.048 90 V CA 1.585 63.464 62.300 -0.701 0.000 1.049 90 V CB -0.680 30.596 31.823 -0.911 0.000 0.672 90 V HN 0.381 nan 8.190 nan 0.000 0.457 91 R N 0.099 120.458 120.500 -0.235 0.000 2.075 91 R HA -0.197 4.130 4.340 -0.022 0.000 0.230 91 R C 2.467 178.705 176.300 -0.104 0.000 1.140 91 R CA 2.101 58.117 56.100 -0.140 0.000 0.928 91 R CB -0.303 29.936 30.300 -0.101 0.000 0.834 91 R HN 0.582 nan 8.270 nan 0.000 0.429 92 Q N -0.262 119.486 119.800 -0.086 0.000 2.135 92 Q HA -0.154 4.172 4.340 -0.022 0.000 0.204 92 Q C 2.135 178.110 176.000 -0.041 0.000 0.981 92 Q CA 1.477 57.248 55.803 -0.055 0.000 0.856 92 Q CB -0.201 28.511 28.738 -0.043 0.000 0.902 92 Q HN 0.440 nan 8.270 nan 0.000 0.425 93 A N 0.993 123.790 122.820 -0.038 0.000 1.892 93 A HA -0.232 4.074 4.320 -0.022 0.000 0.218 93 A C 2.305 179.883 177.584 -0.010 0.000 1.188 93 A CA 2.088 54.133 52.037 0.012 0.000 0.631 93 A CB -1.080 17.983 19.000 0.104 0.000 0.822 93 A HN 0.342 nan 8.150 nan 0.000 0.447 94 T N 0.595 115.119 114.554 -0.050 0.000 2.652 94 T HA -0.167 4.169 4.350 -0.022 0.000 0.267 94 T C 1.741 176.425 174.700 -0.027 0.000 1.039 94 T CA 1.726 63.800 62.100 -0.043 0.000 1.153 94 T CB -0.403 68.422 68.868 -0.071 0.000 0.863 94 T HN 0.877 nan 8.240 nan 0.000 0.428 95 E N 1.041 121.222 120.200 -0.033 0.000 2.418 95 E HA 0.015 4.352 4.350 -0.022 0.000 0.197 95 E C 1.820 178.408 176.600 -0.019 0.000 1.026 95 E CA 0.539 56.924 56.400 -0.025 0.000 0.862 95 E CB -0.405 29.277 29.700 -0.030 0.000 0.799 95 E HN 0.436 nan 8.360 nan 0.000 0.518 96 L N 0.170 121.382 121.223 -0.019 0.000 2.509 96 L HA 0.194 4.520 4.340 -0.022 0.000 0.222 96 L C 1.486 178.349 176.870 -0.013 0.000 1.123 96 L CA 0.595 55.425 54.840 -0.017 0.000 0.856 96 L CB 0.125 42.172 42.059 -0.020 0.000 0.985 96 L HN 0.471 nan 8.230 nan 0.000 0.456 97 G N -0.401 108.395 108.800 -0.006 0.000 2.176 97 G HA2 -0.235 3.711 3.960 -0.022 0.000 0.232 97 G HA3 -0.235 3.711 3.960 -0.022 0.000 0.232 97 G C 0.283 175.186 174.900 0.005 0.000 0.986 97 G CA -0.092 45.008 45.100 0.000 0.000 0.643 97 G HN 0.036 nan 8.290 nan 0.000 0.522 98 V N 1.902 121.819 119.914 0.006 0.000 2.557 98 V HA 0.141 4.248 4.120 -0.022 0.000 0.301 98 V C 2.004 178.114 176.094 0.026 0.000 1.026 98 V CA 0.945 63.254 62.300 0.016 0.000 1.137 98 V CB 1.120 32.966 31.823 0.037 0.000 0.917 98 V HN 0.336 nan 8.190 nan 0.000 0.484 99 L N 3.394 124.631 121.223 0.022 0.000 2.202 99 L HA 0.106 4.433 4.340 -0.022 0.000 0.205 99 L C 0.867 177.755 176.870 0.029 0.000 1.083 99 L CA 0.956 55.811 54.840 0.025 0.000 0.790 99 L CB -0.024 42.049 42.059 0.024 0.000 0.942 99 L HN 0.662 nan 8.230 nan 0.000 0.452 100 T N -0.249 114.312 114.554 0.011 0.000 2.841 100 T HA 0.371 4.708 4.350 -0.022 0.000 0.285 100 T C -1.277 173.407 174.700 -0.027 0.000 0.991 100 T CA -0.256 61.843 62.100 -0.001 0.000 0.966 100 T CB 1.853 70.696 68.868 -0.043 0.000 0.962 100 T HN -0.127 nan 8.240 nan 0.000 0.438 101 F N 3.900 123.775 119.950 -0.125 0.000 2.426 101 F HA 0.648 5.162 4.527 -0.022 0.000 0.348 101 F C -0.850 174.867 175.800 -0.138 0.000 1.124 101 F CA -0.681 57.225 58.000 -0.156 0.000 1.008 101 F CB 0.959 39.880 39.000 -0.131 0.000 1.139 101 F HN 0.257 nan 8.300 nan 0.000 0.452 102 V N 8.331 127.955 119.914 -0.483 0.000 2.349 102 V HA 0.343 4.450 4.120 -0.022 0.000 0.284 102 V C -2.159 173.830 176.094 -0.176 0.000 1.014 102 V CA -1.799 60.375 62.300 -0.210 0.000 0.826 102 V CB 1.254 32.951 31.823 -0.209 0.000 1.009 102 V HN 0.570 nan 8.190 nan 0.000 0.431 103 P HA 0.259 nan 4.420 nan 0.000 0.271 103 P C -0.899 176.478 177.300 0.128 0.000 1.216 103 P CA -0.014 63.153 63.100 0.111 0.000 0.771 103 P CB 1.383 33.269 31.700 0.310 0.000 0.864 104 I N 4.324 124.962 120.570 0.112 0.000 2.493 104 I HA 0.379 4.536 4.170 -0.022 0.000 0.298 104 I C 0.755 176.956 176.117 0.139 0.000 0.998 104 I CA -1.215 60.161 61.300 0.127 0.000 1.137 104 I CB 1.497 39.569 38.000 0.120 0.000 1.310 104 I HN 0.282 nan 8.210 nan 0.000 0.445 105 I N 4.720 125.366 120.570 0.126 0.000 2.337 105 I HA 0.190 4.347 4.170 -0.022 0.000 0.285 105 I C 0.337 176.516 176.117 0.105 0.000 1.041 105 I CA -0.103 61.274 61.300 0.129 0.000 1.199 105 I CB 0.977 39.047 38.000 0.118 0.000 1.370 105 I HN 0.618 nan 8.210 nan 0.000 0.470 106 S N 3.215 118.988 115.700 0.122 0.000 2.648 106 S HA 0.410 4.867 4.470 -0.022 0.000 0.305 106 S C 0.808 175.469 174.600 0.102 0.000 1.094 106 S CA -0.727 57.549 58.200 0.127 0.000 0.983 106 S CB 2.070 65.400 63.200 0.218 0.000 1.101 106 S HN 0.617 nan 8.310 nan 0.000 0.514 107 E N 0.830 121.087 120.200 0.094 0.000 2.108 107 E HA -0.193 4.143 4.350 -0.022 0.000 0.203 107 E C 1.271 177.906 176.600 0.059 0.000 1.022 107 E CA 1.478 57.918 56.400 0.066 0.000 0.823 107 E CB -0.127 29.609 29.700 0.061 0.000 0.744 107 E HN 0.531 nan 8.360 nan 0.000 0.456 108 R N 0.698 121.243 120.500 0.074 0.000 2.480 108 R HA 0.126 4.453 4.340 -0.022 0.000 0.277 108 R C 0.521 176.855 176.300 0.056 0.000 1.008 108 R CA -0.007 56.126 56.100 0.056 0.000 1.090 108 R CB 0.520 30.856 30.300 0.059 0.000 1.234 108 R HN 0.067 nan 8.270 nan 0.000 0.549 109 S N -0.544 115.200 115.700 0.074 0.000 2.776 109 S HA 0.360 4.817 4.470 -0.022 0.000 0.306 109 S C -0.010 174.674 174.600 0.141 0.000 1.114 109 S CA -0.869 57.397 58.200 0.111 0.000 0.973 109 S CB 0.846 64.124 63.200 0.130 0.000 1.250 109 S HN 0.131 nan 8.310 nan 0.000 0.549 110 F N 1.360 121.347 119.950 0.062 0.000 2.586 110 F HA 0.218 4.733 4.527 -0.021 0.000 0.344 110 F C 1.591 177.431 175.800 0.066 0.000 1.188 110 F CA 0.554 58.595 58.000 0.069 0.000 1.359 110 F CB 0.635 39.693 39.000 0.097 0.000 1.129 110 F HN 0.574 nan 8.300 nan 0.000 0.609 111 Q N 1.704 121.333 119.800 -0.286 0.000 2.586 111 Q HA 0.081 4.408 4.340 -0.022 0.000 0.243 111 Q C -0.100 175.910 176.000 0.018 0.000 0.846 111 Q CA 0.097 55.854 55.803 -0.077 0.000 0.959 111 Q CB -0.164 28.486 28.738 -0.145 0.000 1.227 111 Q HN 0.454 nan 8.270 nan 0.000 0.611 112 K N 3.174 123.490 120.400 -0.141 0.000 2.255 112 K HA -0.088 4.219 4.320 -0.022 0.000 0.269 112 K C 0.940 177.729 176.600 0.314 0.000 1.158 112 K CA 0.305 56.657 56.287 0.107 0.000 1.155 112 K CB 0.230 32.796 32.500 0.111 0.000 0.889 112 K HN 0.374 nan 8.250 nan 0.000 0.440 113 E N 2.837 123.147 120.200 0.183 0.000 2.058 113 E HA -0.260 4.077 4.350 -0.022 0.000 0.194 113 E C 0.549 177.226 176.600 0.129 0.000 0.997 113 E CA 1.654 58.151 56.400 0.162 0.000 0.801 113 E CB 0.263 30.028 29.700 0.107 0.000 0.746 113 E HN 0.528 nan 8.360 nan 0.000 0.450 114 E N 0.720 120.981 120.200 0.102 0.000 2.147 114 E HA -0.248 4.089 4.350 -0.022 0.000 0.199 114 E C 1.877 178.509 176.600 0.054 0.000 1.005 114 E CA 1.619 58.059 56.400 0.065 0.000 0.810 114 E CB -0.407 29.325 29.700 0.054 0.000 0.736 114 E HN 0.449 nan 8.360 nan 0.000 0.460 115 A N 0.883 123.773 122.820 0.116 0.000 1.872 115 A HA -0.117 4.190 4.320 -0.022 0.000 0.214 115 A C 2.133 179.656 177.584 -0.100 0.000 1.187 115 A CA 1.085 53.154 52.037 0.054 0.000 0.614 115 A CB -0.401 18.742 19.000 0.239 0.000 0.826 115 A HN 0.132 nan 8.150 nan 0.000 0.442 116 I N 0.390 120.936 120.570 -0.040 0.000 2.248 116 I HA -0.219 3.937 4.170 -0.022 0.000 0.248 116 I C 2.254 178.294 176.117 -0.128 0.000 1.107 116 I CA 1.188 62.427 61.300 -0.102 0.000 1.373 116 I CB -1.200 36.862 38.000 0.104 0.000 1.055 116 I HN 0.215 nan 8.210 nan 0.000 0.418 117 L N 0.348 121.541 121.223 -0.049 0.000 2.141 117 L HA -0.148 4.179 4.340 -0.022 0.000 0.209 117 L C 2.474 179.268 176.870 -0.126 0.000 1.094 117 L CA 1.458 56.269 54.840 -0.048 0.000 0.763 117 L CB -1.067 40.990 42.059 -0.003 0.000 0.908 117 L HN 0.262 nan 8.230 nan 0.000 0.437 118 K N 0.398 120.704 120.400 -0.158 0.000 2.044 118 K HA -0.127 4.180 4.320 -0.022 0.000 0.204 118 K C 1.923 178.327 176.600 -0.327 0.000 1.049 118 K CA 0.699 56.874 56.287 -0.186 0.000 0.945 118 K CB -0.292 32.128 32.500 -0.133 0.000 0.724 118 K HN -0.019 nan 8.250 nan 0.000 0.440 119 K N 1.302 121.402 120.400 -0.501 0.000 2.574 119 K HA -0.011 4.295 4.320 -0.022 0.000 0.193 119 K C 1.650 177.496 176.600 -1.256 0.000 1.035 119 K CA 0.879 56.677 56.287 -0.815 0.000 0.982 119 K CB -0.272 31.671 32.500 -0.928 0.000 0.795 119 K HN 0.016 nan 8.250 nan 0.000 0.491 120 T N 0.856 114.915 114.554 -0.825 0.000 2.777 120 T HA -0.076 4.261 4.350 -0.022 0.000 0.266 120 T C 1.141 175.719 174.700 -0.204 0.000 1.040 120 T CA 1.123 62.962 62.100 -0.436 0.000 1.141 120 T CB -0.069 68.749 68.868 -0.083 0.000 0.868 120 T HN 0.282 nan 8.240 nan 0.000 0.444 121 E N 1.308 121.386 120.200 -0.204 0.000 2.085 121 E HA -0.148 4.188 4.350 -0.022 0.000 0.194 121 E C 2.123 178.654 176.600 -0.114 0.000 0.994 121 E CA 1.051 57.383 56.400 -0.114 0.000 0.801 121 E CB -0.298 29.338 29.700 -0.107 0.000 0.743 121 E HN 0.498 nan 8.360 nan 0.000 0.453 122 K N -0.004 120.269 120.400 -0.212 0.000 2.097 122 K HA -0.158 4.149 4.320 -0.022 0.000 0.206 122 K C 1.948 178.544 176.600 -0.006 0.000 1.049 122 K CA 1.268 57.465 56.287 -0.150 0.000 0.933 122 K CB -0.076 32.282 32.500 -0.236 0.000 0.717 122 K HN 0.087 nan 8.250 nan 0.000 0.442 123 W N 1.553 122.788 121.300 -0.108 0.000 2.381 123 W HA -0.065 4.580 4.660 -0.024 0.000 0.301 123 W C 1.815 178.246 176.519 -0.146 0.000 1.205 123 W CA 0.708 57.963 57.345 -0.151 0.000 1.285 123 W CB -0.661 28.686 29.460 -0.189 0.000 1.133 123 W HN 0.111 nan 8.180 nan 0.000 0.521 124 K N 0.128 120.596 120.400 0.114 0.000 2.211 124 K HA -0.164 4.142 4.320 -0.022 0.000 0.204 124 K C 1.937 178.519 176.600 -0.030 0.000 1.047 124 K CA 1.341 57.643 56.287 0.026 0.000 0.935 124 K CB -0.300 32.210 32.500 0.016 0.000 0.728 124 K HN 0.157 nan 8.250 nan 0.000 0.452 125 R N 0.211 120.695 120.500 -0.027 0.000 2.210 125 R HA 0.133 4.460 4.340 -0.022 0.000 0.203 125 R C 2.108 178.377 176.300 -0.052 0.000 1.010 125 R CA 0.390 56.452 56.100 -0.063 0.000 1.008 125 R CB 0.061 30.333 30.300 -0.047 0.000 0.923 125 R HN 0.166 nan 8.270 nan 0.000 0.469 126 I N 0.348 120.910 120.570 -0.014 0.000 2.617 126 I HA -0.182 3.975 4.170 -0.022 0.000 0.256 126 I C 1.946 178.024 176.117 -0.064 0.000 1.167 126 I CA 0.806 62.092 61.300 -0.024 0.000 1.469 126 I CB -0.003 38.002 38.000 0.010 0.000 1.098 126 I HN -0.052 nan 8.210 nan 0.000 0.436 127 V N 2.240 122.110 119.914 -0.074 0.000 2.295 127 V HA -0.273 3.834 4.120 -0.022 0.000 0.246 127 V C 2.435 178.479 176.094 -0.083 0.000 1.049 127 V CA 2.225 64.474 62.300 -0.084 0.000 1.024 127 V CB -0.658 31.121 31.823 -0.073 0.000 0.648 127 V HN 0.447 nan 8.190 nan 0.000 0.447 128 I N -1.021 119.468 120.570 -0.135 0.000 2.208 128 I HA -0.182 3.974 4.170 -0.022 0.000 0.245 128 I C 2.357 178.408 176.117 -0.111 0.000 1.097 128 I CA 1.812 62.989 61.300 -0.205 0.000 1.363 128 I CB -0.739 36.968 38.000 -0.489 0.000 1.051 128 I HN 0.186 nan 8.210 nan 0.000 0.413 129 E N 1.711 121.853 120.200 -0.096 0.000 2.150 129 E HA -0.082 4.255 4.350 -0.022 0.000 0.193 129 E C 2.403 178.964 176.600 -0.065 0.000 0.985 129 E CA 1.451 57.804 56.400 -0.078 0.000 0.814 129 E CB -0.312 29.344 29.700 -0.073 0.000 0.752 129 E HN 0.689 nan 8.360 nan 0.000 0.466 130 A N 0.441 123.225 122.820 -0.059 0.000 1.970 130 A HA -0.047 4.260 4.320 -0.022 0.000 0.216 130 A C 2.218 179.784 177.584 -0.031 0.000 1.170 130 A CA 0.944 52.951 52.037 -0.051 0.000 0.645 130 A CB -0.318 18.645 19.000 -0.061 0.000 0.816 130 A HN 0.140 nan 8.150 nan 0.000 0.447 131 M N -0.601 118.991 119.600 -0.012 0.000 2.123 131 M HA -0.114 4.352 4.480 -0.022 0.000 0.263 131 M C 2.095 178.413 176.300 0.030 0.000 1.069 131 M CA 1.615 56.931 55.300 0.026 0.000 1.133 131 M CB -0.277 32.370 32.600 0.078 0.000 1.356 131 M HN 0.266 nan 8.290 nan 0.000 0.415 132 K N -0.065 120.353 120.400 0.029 0.000 2.063 132 K HA -0.232 4.074 4.320 -0.022 0.000 0.208 132 K C 2.068 178.639 176.600 -0.048 0.000 1.048 132 K CA 1.481 57.770 56.287 0.005 0.000 0.928 132 K CB -0.233 32.254 32.500 -0.021 0.000 0.713 132 K HN 0.378 nan 8.250 nan 0.000 0.442 133 Q N 0.113 119.878 119.800 -0.058 0.000 2.245 133 Q HA 0.003 4.330 4.340 -0.022 0.000 0.201 133 Q C 0.560 176.530 176.000 -0.050 0.000 0.955 133 Q CA 0.893 56.656 55.803 -0.068 0.000 0.870 133 Q CB 0.401 29.098 28.738 -0.069 0.000 0.945 133 Q HN 0.071 nan 8.270 nan 0.000 0.461 134 S N 0.519 116.199 115.700 -0.033 0.000 2.561 134 S HA 0.210 4.666 4.470 -0.022 0.000 0.245 134 S C -0.439 174.153 174.600 -0.013 0.000 1.001 134 S CA -0.354 57.831 58.200 -0.025 0.000 1.002 134 S CB 0.266 63.453 63.200 -0.021 0.000 0.805 134 S HN 0.317 nan 8.310 nan 0.000 0.458 135 R N 1.925 122.418 120.500 -0.012 0.000 3.314 135 R HA -0.196 4.130 4.340 -0.022 0.000 0.243 135 R C 0.065 176.373 176.300 0.012 0.000 0.954 135 R CA 0.482 56.583 56.100 0.002 0.000 0.645 135 R CB -1.702 28.594 30.300 -0.005 0.000 1.022 135 R HN 0.454 nan 8.270 nan 0.000 0.468 136 R N 0.959 121.471 120.500 0.020 0.000 2.246 136 R HA 0.217 4.544 4.340 -0.022 0.000 0.332 136 R C -1.664 174.665 176.300 0.048 0.000 0.974 136 R CA -1.853 54.262 56.100 0.025 0.000 0.837 136 R CB 0.990 31.300 30.300 0.017 0.000 1.145 136 R HN -0.062 nan 8.270 nan 0.000 0.467 137 P HA -0.044 nan 4.420 nan 0.000 0.230 137 P C 0.357 177.685 177.300 0.047 0.000 1.168 137 P CA 0.297 63.425 63.100 0.046 0.000 0.793 137 P CB 0.272 31.980 31.700 0.013 0.000 0.851 138 I N 3.306 123.898 120.570 0.036 0.000 2.395 138 I HA 0.331 4.488 4.170 -0.022 0.000 0.289 138 I C -2.533 173.612 176.117 0.046 0.000 1.023 138 I CA -3.364 57.956 61.300 0.034 0.000 1.350 138 I CB 1.129 39.143 38.000 0.023 0.000 1.409 138 I HN -0.196 nan 8.210 nan 0.000 0.507 139 P HA 0.146 nan 4.420 nan 0.000 0.280 139 P C -0.925 176.399 177.300 0.039 0.000 1.244 139 P CA -0.568 62.566 63.100 0.055 0.000 0.784 139 P CB 1.086 32.828 31.700 0.069 0.000 0.913 140 M N 2.790 122.406 119.600 0.028 0.000 2.120 140 M HA 0.159 4.625 4.480 -0.022 0.000 0.354 140 M C 0.368 176.691 176.300 0.039 0.000 1.287 140 M CA -0.199 55.117 55.300 0.028 0.000 1.103 140 M CB 0.321 32.925 32.600 0.008 0.000 1.623 140 M HN 0.334 nan 8.290 nan 0.000 0.471 141 E N 4.718 124.951 120.200 0.054 0.000 2.229 141 E HA 0.251 4.587 4.350 -0.022 0.000 0.283 141 E C -1.429 175.233 176.600 0.103 0.000 1.030 141 E CA -0.556 55.883 56.400 0.065 0.000 0.836 141 E CB 0.787 30.520 29.700 0.056 0.000 1.068 141 E HN 0.637 nan 8.360 nan 0.000 0.401 142 I N 5.469 126.107 120.570 0.114 0.000 2.304 142 I HA 0.148 4.305 4.170 -0.022 0.000 0.291 142 I C 0.277 176.493 176.117 0.165 0.000 1.018 142 I CA -0.060 61.351 61.300 0.186 0.000 1.260 142 I CB 1.079 39.187 38.000 0.179 0.000 1.390 142 I HN 0.371 nan 8.210 nan 0.000 0.475 143 K N 5.495 125.995 120.400 0.166 0.000 2.148 143 K HA 0.480 4.786 4.320 -0.022 0.000 0.239 143 K C -0.091 176.599 176.600 0.150 0.000 1.018 143 K CA -1.151 55.214 56.287 0.129 0.000 0.923 143 K CB 0.868 33.428 32.500 0.099 0.000 1.117 143 K HN 0.274 nan 8.250 nan 0.000 0.477 144 K N 2.136 122.608 120.400 0.120 0.000 2.380 144 K HA 0.117 4.423 4.320 -0.022 0.000 0.267 144 K C -2.160 174.521 176.600 0.135 0.000 0.990 144 K CA -1.283 55.075 56.287 0.118 0.000 0.946 144 K CB -0.176 32.378 32.500 0.090 0.000 0.937 144 K HN 0.474 nan 8.250 nan 0.000 0.491 145 P HA 0.107 nan 4.420 nan 0.000 0.274 145 P C -0.432 176.942 177.300 0.123 0.000 1.237 145 P CA -0.351 62.839 63.100 0.150 0.000 0.793 145 P CB 0.956 32.754 31.700 0.163 0.000 0.977 146 V N 0.186 120.174 119.914 0.124 0.000 3.114 146 V HA 0.635 4.742 4.120 -0.022 0.000 0.308 146 V C -0.581 175.560 176.094 0.078 0.000 1.168 146 V CA -1.229 61.128 62.300 0.095 0.000 1.015 146 V CB 2.363 34.245 31.823 0.098 0.000 1.050 146 V HN 0.432 nan 8.190 nan 0.000 0.433 147 R N 1.980 122.509 120.500 0.048 0.000 2.573 147 R HA 0.589 4.916 4.340 -0.022 0.000 0.272 147 R C 1.075 177.366 176.300 -0.015 0.000 1.009 147 R CA -0.626 55.494 56.100 0.032 0.000 1.059 147 R CB 1.458 31.775 30.300 0.029 0.000 1.112 147 R HN 0.792 nan 8.270 nan 0.000 0.517 148 L N 0.655 121.859 121.223 -0.032 0.000 1.978 148 L HA -0.341 3.986 4.340 -0.022 0.000 0.218 148 L C 2.162 178.962 176.870 -0.118 0.000 1.075 148 L CA 1.940 56.710 54.840 -0.116 0.000 0.767 148 L CB -0.601 41.382 42.059 -0.127 0.000 0.890 148 L HN 0.749 nan 8.230 nan 0.000 0.434 149 S N -0.529 115.128 115.700 -0.071 0.000 2.409 149 S HA -0.266 4.190 4.470 -0.022 0.000 0.237 149 S C 1.311 175.886 174.600 -0.043 0.000 1.060 149 S CA 1.903 60.071 58.200 -0.053 0.000 1.052 149 S CB -0.468 62.715 63.200 -0.028 0.000 0.871 149 S HN 0.497 nan 8.310 nan 0.000 0.465 150 D N 0.682 121.059 120.400 -0.038 0.000 2.339 150 D HA 0.226 4.852 4.640 -0.022 0.000 0.217 150 D C 0.301 176.577 176.300 -0.040 0.000 1.050 150 D CA 0.048 54.033 54.000 -0.025 0.000 0.856 150 D CB -0.001 40.797 40.800 -0.004 0.000 0.922 150 D HN 0.363 nan 8.370 nan 0.000 0.518 151 L N 1.216 122.388 121.223 -0.085 0.000 2.461 151 L HA 0.240 4.567 4.340 -0.022 0.000 0.272 151 L C 0.336 177.227 176.870 0.034 0.000 1.197 151 L CA 0.197 54.966 54.840 -0.118 0.000 0.836 151 L CB 1.097 42.981 42.059 -0.293 0.000 1.105 151 L HN -0.080 nan 8.230 nan 0.000 0.477 152 I N 4.231 124.825 120.570 0.040 0.000 2.569 152 I HA 0.316 4.472 4.170 -0.022 0.000 0.290 152 I C -2.081 173.977 176.117 -0.097 0.000 1.088 152 I CA -1.989 59.313 61.300 0.004 0.000 1.047 152 I CB 2.973 40.962 38.000 -0.017 0.000 1.237 152 I HN 0.382 nan 8.210 nan 0.000 0.421 153 P HA 0.033 nan 4.420 nan 0.000 0.237 153 P C 0.324 177.477 177.300 -0.245 0.000 1.701 153 P CA 0.352 63.115 63.100 -0.561 0.000 0.955 153 P CB 0.020 31.293 31.700 -0.711 0.000 1.937 154 E N 0.254 120.389 120.200 -0.109 0.000 2.265 154 E HA -0.061 4.275 4.350 -0.022 0.000 0.196 154 E C 0.250 176.821 176.600 -0.048 0.000 0.996 154 E CA 0.510 56.882 56.400 -0.047 0.000 0.832 154 E CB 0.263 29.976 29.700 0.021 0.000 0.756 154 E HN 0.314 nan 8.360 nan 0.000 0.491 155 S N 0.003 115.673 115.700 -0.050 0.000 2.693 155 S HA 0.101 4.558 4.470 -0.022 0.000 0.276 155 S C 0.708 175.234 174.600 -0.123 0.000 1.192 155 S CA -0.790 57.374 58.200 -0.061 0.000 0.994 155 S CB 1.380 64.575 63.200 -0.009 0.000 1.012 155 S HN 0.185 nan 8.310 nan 0.000 0.550 156 E N 1.061 121.165 120.200 -0.159 0.000 1.997 156 E HA -0.175 4.162 4.350 -0.022 0.000 0.201 156 E C 0.329 176.809 176.600 -0.199 0.000 1.011 156 E CA 1.097 57.383 56.400 -0.190 0.000 0.847 156 E CB -0.057 29.492 29.700 -0.252 0.000 0.787 156 E HN 0.543 nan 8.360 nan 0.000 0.472 157 E N 1.565 121.602 120.200 -0.273 0.000 2.194 157 E HA 0.075 4.411 4.350 -0.022 0.000 0.284 157 E C -1.234 175.339 176.600 -0.045 0.000 1.035 157 E CA -0.220 56.082 56.400 -0.164 0.000 0.836 157 E CB 0.456 30.039 29.700 -0.194 0.000 1.070 157 E HN 0.051 nan 8.360 nan 0.000 0.401 158 N N 5.377 124.050 118.700 -0.045 0.000 2.479 158 N HA 0.356 5.083 4.740 -0.022 0.000 0.261 158 N C -0.716 174.899 175.510 0.174 0.000 0.979 158 N CA -0.353 52.689 53.050 -0.014 0.000 0.930 158 N CB 1.023 39.237 38.487 -0.456 0.000 1.172 158 N HN 0.448 nan 8.380 nan 0.000 0.499 159 I N 1.387 122.150 120.570 0.322 0.000 2.648 159 I HA 0.530 4.687 4.170 -0.022 0.000 0.304 159 I C 0.037 176.317 176.117 0.272 0.000 1.009 159 I CA -0.999 60.467 61.300 0.277 0.000 1.114 159 I CB 2.475 40.589 38.000 0.189 0.000 1.293 159 I HN 0.327 nan 8.210 nan 0.000 0.449 160 I N 5.644 126.306 120.570 0.152 0.000 2.497 160 I HA 0.340 4.496 4.170 -0.022 0.000 0.284 160 I C -1.302 174.882 176.117 0.112 0.000 1.060 160 I CA -0.533 60.793 61.300 0.043 0.000 1.071 160 I CB 1.014 38.934 38.000 -0.132 0.000 1.216 160 I HN 0.462 nan 8.210 nan 0.000 0.442 161 L N 6.901 128.218 121.223 0.156 0.000 2.385 161 L HA 0.338 4.665 4.340 -0.022 0.000 0.281 161 L C -0.726 176.251 176.870 0.180 0.000 1.106 161 L CA 0.248 55.166 54.840 0.130 0.000 0.856 161 L CB 0.324 42.427 42.059 0.072 0.000 1.186 161 L HN 0.578 nan 8.230 nan 0.000 0.453 162 D N 1.627 122.119 120.400 0.153 0.000 2.863 162 D HA 0.150 4.776 4.640 -0.022 0.000 0.245 162 D C 0.502 176.848 176.300 0.078 0.000 1.211 162 D CA -0.633 53.469 54.000 0.170 0.000 0.888 162 D CB 1.338 42.310 40.800 0.286 0.000 1.483 162 D HN 0.515 nan 8.370 nan 0.000 0.533 163 N N 1.950 120.590 118.700 -0.100 0.000 2.463 163 N HA -0.008 4.719 4.740 -0.022 0.000 0.181 163 N C 0.756 176.190 175.510 -0.128 0.000 1.078 163 N CA 0.374 53.312 53.050 -0.186 0.000 0.902 163 N CB 0.014 38.273 38.487 -0.380 0.000 0.970 163 N HN 0.157 nan 8.380 nan 0.000 0.451 164 F N -0.571 119.454 119.950 0.126 0.000 2.664 164 F HA 0.258 4.791 4.527 0.010 0.000 0.296 164 F C 0.123 176.024 175.800 0.169 0.000 1.125 164 F CA -0.415 57.660 58.000 0.126 0.000 1.444 164 F CB -0.333 38.744 39.000 0.128 0.000 1.114 164 F HN 0.038 nan 8.300 nan 0.000 0.576 165 Y N 0.559 120.982 120.300 0.205 0.000 2.409 165 Y HA 0.373 4.907 4.550 -0.027 0.000 0.343 165 Y C 0.295 176.245 175.900 0.083 0.000 0.973 165 Y CA -1.302 56.876 58.100 0.130 0.000 1.064 165 Y CB 0.976 39.507 38.460 0.117 0.000 1.207 165 Y HN -0.170 nan 8.280 nan 0.000 0.452 166 E N 4.883 124.845 120.200 -0.396 0.000 2.222 166 E HA 0.133 4.470 4.350 -0.022 0.000 0.312 166 E C 0.404 176.901 176.600 -0.172 0.000 1.263 166 E CA 0.077 56.326 56.400 -0.251 0.000 1.356 166 E CB -0.107 29.431 29.700 -0.271 0.000 1.180 166 E HN 0.882 nan 8.360 nan 0.000 0.494 167 G N 0.636 109.553 108.800 0.195 0.000 2.525 167 G HA2 0.189 4.135 3.960 -0.022 0.000 0.276 167 G HA3 0.189 4.135 3.960 -0.022 0.000 0.276 167 G C 0.443 175.432 174.900 0.148 0.000 1.388 167 G CA -0.218 45.081 45.100 0.332 0.000 1.050 167 G HN 0.281 nan 8.290 nan 0.000 0.520 168 V N -2.552 117.443 119.914 0.135 0.000 3.133 168 V HA 0.488 4.594 4.120 -0.022 0.000 0.305 168 V C 0.214 176.345 176.094 0.061 0.000 1.084 168 V CA -1.108 61.241 62.300 0.082 0.000 1.089 168 V CB 1.045 32.915 31.823 0.078 0.000 1.073 168 V HN 0.436 nan 8.190 nan 0.000 0.477 169 K N 3.007 123.431 120.400 0.041 0.000 2.202 169 K HA 0.325 4.631 4.320 -0.022 0.000 0.264 169 K C -1.711 174.909 176.600 0.033 0.000 1.010 169 K CA -1.835 54.469 56.287 0.028 0.000 0.940 169 K CB 1.217 33.727 32.500 0.018 0.000 0.983 169 K HN 0.512 nan 8.250 nan 0.000 0.475 170 P HA -0.219 nan 4.420 nan 0.000 0.215 170 P C 0.934 178.253 177.300 0.031 0.000 1.153 170 P CA 1.732 64.847 63.100 0.025 0.000 0.853 170 P CB 0.135 31.842 31.700 0.011 0.000 0.788 171 K N -0.563 119.855 120.400 0.030 0.000 2.360 171 K HA -0.133 4.174 4.320 -0.022 0.000 0.201 171 K C 0.498 177.127 176.600 0.047 0.000 1.046 171 K CA 1.563 57.874 56.287 0.040 0.000 0.945 171 K CB -0.590 31.929 32.500 0.032 0.000 0.750 171 K HN 0.116 nan 8.250 nan 0.000 0.464 172 D N 2.021 122.446 120.400 0.043 0.000 2.368 172 D HA 0.026 4.652 4.640 -0.022 0.000 0.218 172 D C 0.648 176.977 176.300 0.049 0.000 1.112 172 D CA 0.058 54.084 54.000 0.044 0.000 0.834 172 D CB 0.613 41.436 40.800 0.038 0.000 0.953 172 D HN 0.223 nan 8.370 nan 0.000 0.505 173 V N -0.835 119.113 119.914 0.056 0.000 3.170 173 V HA 0.294 4.401 4.120 -0.022 0.000 0.309 173 V C 0.813 176.947 176.094 0.067 0.000 1.071 173 V CA -0.971 61.370 62.300 0.067 0.000 1.063 173 V CB 1.193 33.067 31.823 0.086 0.000 1.123 173 V HN -0.182 nan 8.190 nan 0.000 0.464 174 N N 1.501 120.241 118.700 0.067 0.000 2.950 174 N HA 0.076 4.803 4.740 -0.022 0.000 0.313 174 N C 0.805 176.350 175.510 0.059 0.000 1.213 174 N CA 0.320 53.390 53.050 0.034 0.000 1.184 174 N CB -0.930 37.539 38.487 -0.030 0.000 1.454 174 N HN 0.812 nan 8.380 nan 0.000 0.532 175 L N -0.105 121.139 121.223 0.035 0.000 2.661 175 L HA -0.113 4.214 4.340 -0.022 0.000 0.236 175 L C 0.949 177.564 176.870 -0.424 0.000 1.176 175 L CA 0.934 55.726 54.840 -0.080 0.000 0.836 175 L CB -0.163 41.905 42.059 0.015 0.000 0.960 175 L HN 0.443 nan 8.230 nan 0.000 0.455 176 E N -0.076 119.982 120.200 -0.237 0.000 3.858 176 E HA 0.326 4.663 4.350 -0.022 0.000 0.208 176 E C -0.185 176.315 176.600 -0.167 0.000 1.041 176 E CA -0.295 55.916 56.400 -0.315 0.000 1.368 176 E CB 0.601 30.272 29.700 -0.049 0.000 1.176 176 E HN 0.247 nan 8.360 nan 0.000 0.448 177 A N 0.739 123.425 122.820 -0.224 0.000 2.279 177 A HA 0.404 4.711 4.320 -0.022 0.000 0.303 177 A C 0.702 178.064 177.584 -0.371 0.000 1.108 177 A CA -0.469 51.331 52.037 -0.396 0.000 0.830 177 A CB 0.977 19.532 19.000 -0.741 0.000 1.106 177 A HN 0.311 nan 8.150 nan 0.000 0.493 178 K N -0.220 120.012 120.400 -0.279 0.000 2.029 178 K HA 0.024 4.331 4.320 -0.022 0.000 0.205 178 K C 0.937 177.453 176.600 -0.139 0.000 1.042 178 K CA 1.588 57.793 56.287 -0.137 0.000 0.949 178 K CB -0.285 32.166 32.500 -0.082 0.000 0.740 178 K HN 0.861 nan 8.250 nan 0.000 0.442 179 T N -1.342 113.080 114.554 -0.219 0.000 2.934 179 T HA 0.430 4.766 4.350 -0.022 0.000 0.283 179 T C -0.632 173.886 174.700 -0.303 0.000 1.005 179 T CA -0.666 61.361 62.100 -0.121 0.000 1.041 179 T CB 0.773 69.600 68.868 -0.068 0.000 1.042 179 T HN 0.037 nan 8.240 nan 0.000 0.505 180 Y N -0.621 119.674 120.300 -0.008 0.000 2.615 180 Y HA 0.608 5.144 4.550 -0.023 0.000 0.341 180 Y C -0.091 175.841 175.900 0.053 0.000 1.089 180 Y CA -1.091 57.015 58.100 0.009 0.000 1.049 180 Y CB 2.774 41.232 38.460 -0.003 0.000 1.296 180 Y HN 0.748 nan 8.280 nan 0.000 0.470 181 S N 1.290 117.167 115.700 0.295 0.000 2.775 181 S HA 0.523 4.979 4.470 -0.022 0.000 0.277 181 S C -1.542 173.280 174.600 0.370 0.000 1.156 181 S CA -0.652 57.755 58.200 0.345 0.000 1.081 181 S CB 0.977 64.419 63.200 0.404 0.000 1.054 181 S HN 0.332 nan 8.310 nan 0.000 0.482 182 V N 3.604 123.682 119.914 0.273 0.000 2.398 182 V HA 0.540 4.647 4.120 -0.022 0.000 0.286 182 V C -0.262 175.955 176.094 0.205 0.000 1.026 182 V CA -0.695 61.724 62.300 0.199 0.000 0.868 182 V CB 1.680 33.552 31.823 0.081 0.000 0.982 182 V HN 0.612 nan 8.190 nan 0.000 0.443 183 V N 5.851 125.851 119.914 0.145 0.000 2.357 183 V HA 0.486 4.593 4.120 -0.022 0.000 0.284 183 V C -0.091 176.127 176.094 0.208 0.000 1.018 183 V CA -0.453 61.912 62.300 0.108 0.000 0.841 183 V CB 1.577 33.279 31.823 -0.202 0.000 0.991 183 V HN 0.626 nan 8.190 nan 0.000 0.437 184 V N 3.544 123.557 119.914 0.164 0.000 2.667 184 V HA 0.824 4.930 4.120 -0.022 0.000 0.308 184 V C 0.803 176.804 176.094 -0.154 0.000 1.048 184 V CA -0.298 62.025 62.300 0.039 0.000 0.928 184 V CB 2.050 33.851 31.823 -0.037 0.000 1.004 184 V HN 0.896 nan 8.190 nan 0.000 0.444 185 G N 2.665 111.082 108.800 -0.639 0.000 2.511 185 G HA2 0.691 4.638 3.960 -0.022 0.000 0.316 185 G HA3 0.691 4.638 3.960 -0.022 0.000 0.316 185 G C -2.668 171.985 174.900 -0.411 0.000 1.210 185 G CA -1.312 43.195 45.100 -0.989 0.000 0.969 185 G HN 0.555 nan 8.290 nan 0.000 0.492 186 P HA 0.232 nan 4.420 nan 0.000 0.289 186 P C 0.183 177.421 177.300 -0.103 0.000 1.299 186 P CA -0.224 62.811 63.100 -0.109 0.000 0.766 186 P CB 1.416 33.101 31.700 -0.026 0.000 1.226 187 E N 0.034 120.211 120.200 -0.038 0.000 2.114 187 E HA -0.156 4.180 4.350 -0.022 0.000 0.199 187 E C 2.032 178.623 176.600 -0.014 0.000 1.008 187 E CA 2.323 58.707 56.400 -0.025 0.000 0.810 187 E CB -1.271 28.433 29.700 0.007 0.000 0.739 187 E HN 0.697 nan 8.360 nan 0.000 0.456 188 G N -0.820 107.989 108.800 0.014 0.000 3.026 188 G HA2 0.322 4.269 3.960 -0.022 0.000 0.208 188 G HA3 0.322 4.269 3.960 -0.022 0.000 0.208 188 G C 0.741 175.724 174.900 0.138 0.000 1.169 188 G CA 0.196 45.341 45.100 0.075 0.000 0.788 188 G HN 0.532 nan 8.290 nan 0.000 0.533 189 G N -0.410 108.389 108.800 -0.002 0.000 2.645 189 G HA2 -0.145 3.801 3.960 -0.022 0.000 0.239 189 G HA3 -0.145 3.801 3.960 -0.022 0.000 0.239 189 G C -0.487 174.414 174.900 0.002 0.000 1.331 189 G CA -0.488 44.583 45.100 -0.049 0.000 0.890 189 G HN 0.324 nan 8.290 nan 0.000 0.572 190 F N 1.528 121.625 119.950 0.246 0.000 2.421 190 F HA 0.626 5.136 4.527 -0.028 0.000 0.337 190 F C 1.232 177.118 175.800 0.143 0.000 1.105 190 F CA -0.271 57.816 58.000 0.145 0.000 1.049 190 F CB 1.910 40.961 39.000 0.084 0.000 1.139 190 F HN 0.762 nan 8.300 nan 0.000 0.479 191 S N 2.622 118.463 115.700 0.235 0.000 2.592 191 S HA 0.204 4.660 4.470 -0.022 0.000 0.271 191 S C 1.216 175.844 174.600 0.047 0.000 1.326 191 S CA -0.851 57.387 58.200 0.064 0.000 1.024 191 S CB 1.168 64.386 63.200 0.030 0.000 0.921 191 S HN 0.532 nan 8.310 nan 0.000 0.527 192 K N 1.223 121.614 120.400 -0.016 0.000 2.127 192 K HA -0.199 4.107 4.320 -0.022 0.000 0.208 192 K C 2.161 178.758 176.600 -0.006 0.000 1.047 192 K CA 1.749 58.038 56.287 0.003 0.000 0.927 192 K CB -0.589 31.902 32.500 -0.014 0.000 0.716 192 K HN 0.756 nan 8.250 nan 0.000 0.450 193 R N 1.908 122.400 120.500 -0.013 0.000 2.096 193 R HA -0.168 4.158 4.340 -0.022 0.000 0.229 193 R C 2.266 178.540 176.300 -0.044 0.000 1.134 193 R CA 2.466 58.552 56.100 -0.023 0.000 0.917 193 R CB -0.635 29.655 30.300 -0.016 0.000 0.832 193 R HN 0.496 nan 8.270 nan 0.000 0.430 194 E N 0.132 120.307 120.200 -0.041 0.000 2.070 194 E HA -0.236 4.101 4.350 -0.022 0.000 0.197 194 E C 1.825 178.306 176.600 -0.198 0.000 1.004 194 E CA 1.835 58.176 56.400 -0.098 0.000 0.805 194 E CB -0.557 29.106 29.700 -0.061 0.000 0.744 194 E HN 0.503 nan 8.360 nan 0.000 0.451 195 S N 1.112 116.697 115.700 -0.191 0.000 2.359 195 S HA -0.314 4.143 4.470 -0.022 0.000 0.224 195 S C 2.252 176.725 174.600 -0.210 0.000 1.035 195 S CA 1.438 59.474 58.200 -0.274 0.000 1.018 195 S CB -0.586 62.539 63.200 -0.125 0.000 0.876 195 S HN 0.376 nan 8.310 nan 0.000 0.448 196 Q N 0.313 120.034 119.800 -0.133 0.000 2.234 196 Q HA -0.114 4.213 4.340 -0.022 0.000 0.206 196 Q C 2.000 177.941 176.000 -0.098 0.000 0.980 196 Q CA 1.349 57.086 55.803 -0.111 0.000 0.869 196 Q CB -0.201 28.503 28.738 -0.057 0.000 0.912 196 Q HN 0.619 nan 8.270 nan 0.000 0.436 197 I N 0.414 120.922 120.570 -0.104 0.000 2.233 197 I HA -0.250 3.907 4.170 -0.022 0.000 0.243 197 I C 2.321 178.391 176.117 -0.078 0.000 1.093 197 I CA 0.872 62.123 61.300 -0.082 0.000 1.380 197 I CB -0.985 36.963 38.000 -0.087 0.000 1.067 197 I HN 0.275 nan 8.210 nan 0.000 0.413 198 L N 0.306 121.446 121.223 -0.139 0.000 2.046 198 L HA -0.162 4.164 4.340 -0.022 0.000 0.208 198 L C 2.818 179.709 176.870 0.034 0.000 1.077 198 L CA 1.311 56.096 54.840 -0.092 0.000 0.747 198 L CB -0.601 41.217 42.059 -0.401 0.000 0.896 198 L HN 0.175 nan 8.230 nan 0.000 0.432 199 R N -0.068 120.385 120.500 -0.079 0.000 2.092 199 R HA -0.183 4.144 4.340 -0.022 0.000 0.231 199 R C 2.144 178.418 176.300 -0.044 0.000 1.119 199 R CA 1.202 57.257 56.100 -0.075 0.000 0.970 199 R CB -0.310 29.865 30.300 -0.208 0.000 0.864 199 R HN 0.409 nan 8.270 nan 0.000 0.440 200 E N 1.301 121.472 120.200 -0.048 0.000 2.171 200 E HA -0.164 4.173 4.350 -0.022 0.000 0.197 200 E C 0.211 176.798 176.600 -0.022 0.000 0.997 200 E CA 1.289 57.669 56.400 -0.034 0.000 0.810 200 E CB 0.265 29.944 29.700 -0.035 0.000 0.738 200 E HN 0.234 nan 8.360 nan 0.000 0.467 201 K N -1.625 118.776 120.400 0.001 0.000 2.760 201 K HA 0.275 4.582 4.320 -0.022 0.000 0.285 201 K C 1.196 177.765 176.600 -0.052 0.000 1.016 201 K CA 0.026 56.305 56.287 -0.013 0.000 1.087 201 K CB 0.175 32.698 32.500 0.038 0.000 1.427 201 K HN 0.018 nan 8.250 nan 0.000 0.524 202 G N 0.327 109.034 108.800 -0.156 0.000 2.848 202 G HA2 -0.033 3.913 3.960 -0.022 0.000 0.208 202 G HA3 -0.033 3.913 3.960 -0.022 0.000 0.208 202 G C -0.288 174.480 174.900 -0.219 0.000 1.152 202 G CA -0.048 44.933 45.100 -0.199 0.000 0.789 202 G HN 0.201 nan 8.290 nan 0.000 0.531 203 F N 1.218 121.114 119.950 -0.089 0.000 2.519 203 F HA 0.188 4.703 4.527 -0.020 0.000 0.375 203 F C 1.105 176.855 175.800 -0.083 0.000 1.084 203 F CA -0.274 57.672 58.000 -0.090 0.000 1.147 203 F CB 0.726 39.648 39.000 -0.132 0.000 1.088 203 F HN -0.120 nan 8.300 nan 0.000 0.555 204 K N 3.404 123.879 120.400 0.124 0.000 2.338 204 K HA 0.137 4.444 4.320 -0.022 0.000 0.290 204 K C 0.250 176.906 176.600 0.094 0.000 1.069 204 K CA -0.186 56.149 56.287 0.080 0.000 0.941 204 K CB 0.494 33.033 32.500 0.065 0.000 1.023 204 K HN 0.589 nan 8.250 nan 0.000 0.477 205 S N 3.487 119.216 115.700 0.049 0.000 2.531 205 S HA 0.203 4.659 4.470 -0.022 0.000 0.279 205 S C -0.399 174.282 174.600 0.134 0.000 1.305 205 S CA -0.706 57.532 58.200 0.064 0.000 1.058 205 S CB 0.561 63.740 63.200 -0.035 0.000 0.899 205 S HN 0.376 nan 8.310 nan 0.000 0.493 206 V N 5.777 125.765 119.914 0.124 0.000 2.680 206 V HA 0.594 4.700 4.120 -0.022 0.000 0.309 206 V C -0.495 175.659 176.094 0.100 0.000 1.052 206 V CA -0.923 61.441 62.300 0.107 0.000 0.908 206 V CB 1.678 33.550 31.823 0.081 0.000 1.001 206 V HN 0.835 nan 8.190 nan 0.000 0.431 207 L N 5.282 126.552 121.223 0.079 0.000 2.341 207 L HA 0.658 4.985 4.340 -0.022 0.000 0.278 207 L C -0.718 176.162 176.870 0.016 0.000 1.005 207 L CA 0.062 54.932 54.840 0.050 0.000 0.818 207 L CB 1.393 43.481 42.059 0.047 0.000 1.259 207 L HN 0.537 nan 8.230 nan 0.000 0.418 208 L N 3.693 124.915 121.223 -0.003 0.000 2.375 208 L HA 0.565 4.891 4.340 -0.022 0.000 0.268 208 L C -0.001 176.841 176.870 -0.046 0.000 1.058 208 L CA -0.719 54.109 54.840 -0.020 0.000 0.803 208 L CB 1.211 43.257 42.059 -0.021 0.000 1.212 208 L HN 0.539 nan 8.230 nan 0.000 0.451 209 E N 1.983 122.144 120.200 -0.065 0.000 2.207 209 E HA 0.373 4.710 4.350 -0.022 0.000 0.270 209 E C -1.873 174.634 176.600 -0.155 0.000 0.927 209 E CA -1.359 54.969 56.400 -0.121 0.000 0.799 209 E CB 1.997 31.631 29.700 -0.109 0.000 1.172 209 E HN 0.415 nan 8.360 nan 0.000 0.404 210 P HA 0.236 nan 4.420 nan 0.000 0.291 210 P C -0.665 176.262 177.300 -0.621 0.000 1.341 210 P CA 0.187 62.982 63.100 -0.509 0.000 0.999 210 P CB 0.779 32.044 31.700 -0.725 0.000 1.501 211 Y N -0.534 119.754 120.300 -0.021 0.000 2.773 211 Y HA 0.442 4.977 4.550 -0.024 0.000 0.323 211 Y C 0.730 176.604 175.900 -0.043 0.000 1.183 211 Y CA -1.053 57.031 58.100 -0.027 0.000 1.144 211 Y CB 0.119 38.565 38.460 -0.023 0.000 1.340 211 Y HN -0.431 nan 8.280 nan 0.000 0.531 212 T N 4.094 118.735 114.554 0.144 0.000 2.794 212 T HA 0.440 4.776 4.350 -0.022 0.000 0.296 212 T C -0.612 174.096 174.700 0.014 0.000 0.949 212 T CA -0.404 61.705 62.100 0.015 0.000 1.101 212 T CB -0.044 68.807 68.868 -0.028 0.000 0.905 212 T HN 0.125 nan 8.240 nan 0.000 0.516 213 L N 2.636 123.847 121.223 -0.020 0.000 2.330 213 L HA 0.534 4.860 4.340 -0.022 0.000 0.271 213 L C 0.862 177.706 176.870 -0.044 0.000 1.013 213 L CA -0.841 53.988 54.840 -0.017 0.000 0.816 213 L CB 0.879 42.931 42.059 -0.012 0.000 1.287 213 L HN 0.546 nan 8.230 nan 0.000 0.435 214 R N 0.175 120.654 120.500 -0.035 0.000 2.594 214 R HA 0.154 4.481 4.340 -0.022 0.000 0.272 214 R C 1.034 177.304 176.300 -0.050 0.000 1.074 214 R CA -0.145 55.929 56.100 -0.042 0.000 1.105 214 R CB 0.578 30.861 30.300 -0.028 0.000 1.008 214 R HN 0.654 nan 8.270 nan 0.000 0.472 215 T N 2.156 116.672 114.554 -0.064 0.000 2.594 215 T HA -0.273 4.063 4.350 -0.022 0.000 0.266 215 T C 1.753 176.423 174.700 -0.049 0.000 1.070 215 T CA 2.152 64.210 62.100 -0.071 0.000 1.166 215 T CB -0.210 68.612 68.868 -0.077 0.000 0.862 215 T HN 0.746 nan 8.240 nan 0.000 0.436 216 E N 1.204 121.381 120.200 -0.038 0.000 2.097 216 E HA -0.195 4.142 4.350 -0.022 0.000 0.196 216 E C 1.981 178.565 176.600 -0.028 0.000 1.000 216 E CA 1.911 58.293 56.400 -0.031 0.000 0.804 216 E CB -1.086 28.597 29.700 -0.029 0.000 0.740 216 E HN 0.519 nan 8.360 nan 0.000 0.454 217 T N 1.227 115.765 114.554 -0.026 0.000 2.867 217 T HA 0.067 4.404 4.350 -0.022 0.000 0.268 217 T C 2.060 176.746 174.700 -0.023 0.000 1.057 217 T CA 1.563 63.650 62.100 -0.021 0.000 1.136 217 T CB -0.249 68.610 68.868 -0.015 0.000 0.874 217 T HN 0.435 nan 8.240 nan 0.000 0.466 218 A N 1.016 123.818 122.820 -0.030 0.000 1.929 218 A HA 0.054 4.360 4.320 -0.022 0.000 0.216 218 A C 2.573 180.140 177.584 -0.028 0.000 1.176 218 A CA 0.834 52.853 52.037 -0.031 0.000 0.628 218 A CB -0.973 18.000 19.000 -0.045 0.000 0.816 218 A HN 0.320 nan 8.150 nan 0.000 0.444 219 V N -0.225 119.671 119.914 -0.029 0.000 2.255 219 V HA -0.269 3.838 4.120 -0.022 0.000 0.247 219 V C 2.618 178.698 176.094 -0.023 0.000 1.051 219 V CA 2.231 64.517 62.300 -0.023 0.000 1.018 219 V CB -0.714 31.101 31.823 -0.014 0.000 0.641 219 V HN 0.382 nan 8.190 nan 0.000 0.445 220 V N -0.365 119.536 119.914 -0.022 0.000 2.255 220 V HA -0.269 3.837 4.120 -0.022 0.000 0.247 220 V C 2.561 178.639 176.094 -0.026 0.000 1.051 220 V CA 2.422 64.708 62.300 -0.023 0.000 1.018 220 V CB -0.788 31.022 31.823 -0.021 0.000 0.641 220 V HN 0.565 nan 8.190 nan 0.000 0.445 221 S N -0.202 115.484 115.700 -0.023 0.000 2.365 221 S HA -0.217 4.239 4.470 -0.022 0.000 0.225 221 S C 1.915 176.498 174.600 -0.028 0.000 1.039 221 S CA 2.021 60.208 58.200 -0.022 0.000 1.033 221 S CB -0.435 62.755 63.200 -0.018 0.000 0.887 221 S HN 0.500 nan 8.310 nan 0.000 0.447 222 I N 1.350 121.901 120.570 -0.030 0.000 2.353 222 I HA -0.049 4.108 4.170 -0.022 0.000 0.248 222 I C 1.901 177.975 176.117 -0.071 0.000 1.119 222 I CA 1.132 62.408 61.300 -0.039 0.000 1.417 222 I CB -0.274 37.711 38.000 -0.025 0.000 1.078 222 I HN 0.081 nan 8.210 nan 0.000 0.421 223 V N 0.598 120.472 119.914 -0.068 0.000 2.788 223 V HA -0.131 3.976 4.120 -0.022 0.000 0.251 223 V C 2.609 178.655 176.094 -0.080 0.000 1.068 223 V CA 1.409 63.653 62.300 -0.092 0.000 1.090 223 V CB -0.920 30.863 31.823 -0.068 0.000 0.710 223 V HN 0.632 nan 8.190 nan 0.000 0.467 224 S N 0.289 115.958 115.700 -0.052 0.000 2.383 224 S HA -0.124 4.332 4.470 -0.022 0.000 0.227 224 S C 1.955 176.534 174.600 -0.035 0.000 1.026 224 S CA 1.386 59.565 58.200 -0.036 0.000 0.981 224 S CB -0.515 62.671 63.200 -0.023 0.000 0.818 224 S HN 0.525 nan 8.310 nan 0.000 0.472 225 I N 1.398 121.943 120.570 -0.043 0.000 2.202 225 I HA -0.109 4.048 4.170 -0.022 0.000 0.242 225 I C 2.419 178.500 176.117 -0.060 0.000 1.091 225 I CA 1.150 62.431 61.300 -0.032 0.000 1.368 225 I CB -0.342 37.640 38.000 -0.030 0.000 1.058 225 I HN 0.279 nan 8.210 nan 0.000 0.410 226 L N -0.706 120.428 121.223 -0.148 0.000 2.093 226 L HA -0.212 4.115 4.340 -0.022 0.000 0.208 226 L C 2.563 179.298 176.870 -0.226 0.000 1.085 226 L CA 1.052 55.718 54.840 -0.291 0.000 0.755 226 L CB -0.449 41.280 42.059 -0.550 0.000 0.904 226 L HN 0.295 nan 8.230 nan 0.000 0.435 227 M N 0.025 119.541 119.600 -0.139 0.000 2.156 227 M HA -0.093 4.374 4.480 -0.022 0.000 0.264 227 M C 1.626 177.939 176.300 0.021 0.000 1.067 227 M CA 1.591 56.852 55.300 -0.064 0.000 1.131 227 M CB -0.352 32.219 32.600 -0.049 0.000 1.368 227 M HN 0.104 nan 8.290 nan 0.000 0.416 228 N N -0.163 118.557 118.700 0.035 0.000 2.421 228 N HA 0.006 4.733 4.740 -0.022 0.000 0.201 228 N C -0.048 175.575 175.510 0.189 0.000 1.198 228 N CA 0.145 53.244 53.050 0.082 0.000 0.838 228 N CB -0.363 38.150 38.487 0.045 0.000 1.011 228 N HN 0.412 nan 8.380 nan 0.000 0.463 229 F N 0.000 119.937 119.950 -0.022 0.000 2.286 229 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 229 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 229 F CB 0.000 39.009 39.000 0.014 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574