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_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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 H N 0.600 119.749 119.070 0.132 0.000 2.679 2 H HA 0.708 5.275 4.556 0.019 0.000 0.369 2 H C -0.684 174.681 175.328 0.061 0.000 1.178 2 H CA -0.007 56.062 56.048 0.034 0.000 1.419 2 H CB 1.437 31.246 29.762 0.079 0.000 1.458 2 H HN 0.518 nan 8.280 nan 0.000 0.605 3 V N 2.624 122.462 119.914 -0.127 0.000 2.925 3 V HA 0.383 4.501 4.120 -0.003 0.000 0.311 3 V C -0.766 175.049 176.094 -0.464 0.000 1.104 3 V CA -0.672 61.592 62.300 -0.060 0.000 0.954 3 V CB 1.874 33.692 31.823 -0.008 0.000 1.022 3 V HN 0.515 nan 8.190 nan 0.000 0.427 4 F N 1.853 122.000 119.950 0.328 0.000 2.650 4 F HA 0.717 5.237 4.527 -0.012 0.000 0.320 4 F C -0.854 175.164 175.800 0.364 0.000 1.091 4 F CA -0.972 57.235 58.000 0.346 0.000 0.962 4 F CB 1.860 41.092 39.000 0.387 0.000 1.363 4 F HN 0.593 nan 8.300 nan 0.000 0.482 5 Y N -0.199 120.297 120.300 0.326 0.000 2.331 5 Y HA 0.744 5.290 4.550 -0.006 0.000 0.334 5 Y C -0.746 175.293 175.900 0.232 0.000 0.960 5 Y CA -1.779 56.459 58.100 0.229 0.000 1.130 5 Y CB 1.321 39.866 38.460 0.141 0.000 1.164 5 Y HN 0.464 nan 8.280 nan 0.000 0.458 6 S N 2.828 118.641 115.700 0.189 0.000 2.503 6 S HA 0.413 4.881 4.470 -0.003 0.000 0.301 6 S C -0.390 174.371 174.600 0.269 0.000 1.087 6 S CA -0.616 57.644 58.200 0.100 0.000 1.042 6 S CB 1.212 64.478 63.200 0.111 0.000 1.043 6 S HN 0.879 nan 8.310 nan 0.000 0.489 7 E N 2.298 122.585 120.200 0.144 0.000 2.815 7 E HA 0.222 4.570 4.350 -0.003 0.000 0.211 7 E C -1.031 175.703 176.600 0.223 0.000 1.004 7 E CA -0.126 56.392 56.400 0.197 0.000 1.173 7 E CB 0.216 29.965 29.700 0.082 0.000 1.163 7 E HN 0.754 nan 8.360 nan 0.000 0.449 8 E N -0.075 120.265 120.200 0.233 0.000 2.830 8 E HA 0.176 4.524 4.350 -0.003 0.000 0.333 8 E C -1.013 175.484 176.600 -0.172 0.000 0.974 8 E CA -0.998 55.449 56.400 0.079 0.000 0.819 8 E CB 0.696 30.406 29.700 0.017 0.000 1.293 8 E HN 0.085 nan 8.360 nan 0.000 0.419 9 R N 2.279 122.652 120.500 -0.212 0.000 2.628 9 R HA 0.647 4.985 4.340 -0.003 0.000 0.288 9 R C -1.020 175.199 176.300 -0.136 0.000 0.980 9 R CA -1.137 54.791 56.100 -0.288 0.000 0.891 9 R CB 1.973 31.975 30.300 -0.497 0.000 1.188 9 R HN 0.680 nan 8.270 nan 0.000 0.450 10 R N 2.374 122.797 120.500 -0.128 0.000 2.388 10 R HA 0.531 4.869 4.340 -0.003 0.000 0.314 10 R C 0.112 176.357 176.300 -0.091 0.000 0.959 10 R CA -0.218 55.831 56.100 -0.085 0.000 0.851 10 R CB 1.568 31.826 30.300 -0.070 0.000 1.168 10 R HN 0.922 nan 8.270 nan 0.000 0.472 11 G N 3.962 112.717 108.800 -0.076 0.000 2.846 11 G HA2 -0.462 3.496 3.960 -0.003 0.000 0.317 11 G HA3 -0.462 3.496 3.960 -0.003 0.000 0.317 11 G C 0.158 174.993 174.900 -0.110 0.000 1.210 11 G CA 0.704 45.759 45.100 -0.075 0.000 0.972 11 G HN 0.840 nan 8.290 nan 0.000 0.567 12 N N 0.459 119.087 118.700 -0.120 0.000 2.497 12 N HA 0.421 5.159 4.740 -0.003 0.000 0.284 12 N C -0.448 174.961 175.510 -0.169 0.000 1.459 12 N CA -0.126 52.828 53.050 -0.160 0.000 0.899 12 N CB 0.567 38.981 38.487 -0.121 0.000 1.316 12 N HN 0.485 nan 8.380 nan 0.000 0.500 13 L N 1.060 122.179 121.223 -0.172 0.000 2.410 13 L HA 0.536 4.873 4.340 -0.003 0.000 0.270 13 L C -0.947 175.805 176.870 -0.195 0.000 0.983 13 L CA -0.601 54.145 54.840 -0.156 0.000 0.822 13 L CB 2.330 44.322 42.059 -0.112 0.000 1.285 13 L HN 0.094 nan 8.230 nan 0.000 0.409 14 L N 4.187 125.302 121.223 -0.179 0.000 2.317 14 L HA 0.533 4.871 4.340 -0.003 0.000 0.281 14 L C -0.336 176.458 176.870 -0.127 0.000 1.024 14 L CA -0.585 54.142 54.840 -0.188 0.000 0.810 14 L CB 2.040 44.021 42.059 -0.130 0.000 1.240 14 L HN 0.374 nan 8.230 nan 0.000 0.427 15 I N 3.759 124.252 120.570 -0.127 0.000 2.406 15 I HA 0.380 4.548 4.170 -0.003 0.000 0.290 15 I C -0.054 175.994 176.117 -0.115 0.000 0.999 15 I CA -0.400 60.828 61.300 -0.120 0.000 1.124 15 I CB 1.619 39.555 38.000 -0.108 0.000 1.289 15 I HN 0.232 nan 8.210 nan 0.000 0.441 16 L N 6.635 127.763 121.223 -0.159 0.000 2.421 16 L HA 0.597 4.935 4.340 -0.003 0.000 0.263 16 L C 0.123 176.904 176.870 -0.148 0.000 1.122 16 L CA -0.190 54.551 54.840 -0.165 0.000 0.804 16 L CB 0.473 42.377 42.059 -0.259 0.000 1.150 16 L HN 0.490 nan 8.230 nan 0.000 0.457 17 R N 0.278 120.700 120.500 -0.129 0.000 2.680 17 R HA 0.490 4.828 4.340 -0.003 0.000 0.269 17 R C -0.385 175.879 176.300 -0.060 0.000 1.026 17 R CA -0.640 55.404 56.100 -0.094 0.000 0.889 17 R CB 1.521 31.771 30.300 -0.084 0.000 1.241 17 R HN 0.648 nan 8.270 nan 0.000 0.463 18 E N 0.023 120.200 120.200 -0.039 0.000 3.374 18 E HA -0.325 4.023 4.350 -0.003 0.000 0.375 18 E C 1.205 177.808 176.600 0.005 0.000 1.535 18 E CA 1.779 58.170 56.400 -0.014 0.000 1.664 18 E CB -1.345 28.357 29.700 0.004 0.000 1.707 18 E HN 0.835 nan 8.360 nan 0.000 0.469 19 G N 1.451 110.277 108.800 0.042 0.000 2.656 19 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.223 19 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.223 19 G C 1.299 176.278 174.900 0.132 0.000 1.130 19 G CA 1.823 46.959 45.100 0.059 0.000 0.758 19 G HN 0.358 nan 8.290 nan 0.000 0.608 20 E N 0.192 120.525 120.200 0.222 0.000 2.077 20 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 20 E C 3.049 179.750 176.600 0.168 0.000 0.989 20 E CA 1.472 58.057 56.400 0.308 0.000 0.800 20 E CB -0.824 28.954 29.700 0.131 0.000 0.746 20 E HN 0.529 nan 8.360 nan 0.000 0.452 21 V N -0.525 119.402 119.914 0.021 0.000 2.594 21 V HA -0.216 3.902 4.120 -0.003 0.000 0.253 21 V C 1.848 177.962 176.094 0.033 0.000 1.069 21 V CA 1.610 63.897 62.300 -0.022 0.000 1.082 21 V CB -0.463 31.321 31.823 -0.065 0.000 0.680 21 V HN -0.009 nan 8.190 nan 0.000 0.469 22 K N -0.194 120.200 120.400 -0.010 0.000 1.991 22 K HA 0.010 4.328 4.320 -0.003 0.000 0.207 22 K C 2.282 178.879 176.600 -0.004 0.000 1.045 22 K CA 1.685 57.935 56.287 -0.062 0.000 0.937 22 K CB -0.781 31.609 32.500 -0.184 0.000 0.720 22 K HN 0.549 nan 8.250 nan 0.000 0.438 23 H N -0.465 118.702 119.070 0.162 0.000 2.289 23 H HA -0.167 4.386 4.556 -0.005 0.000 0.296 23 H C 2.084 177.575 175.328 0.273 0.000 1.091 23 H CA 1.794 57.977 56.048 0.225 0.000 1.274 23 H CB -0.593 29.378 29.762 0.349 0.000 1.364 23 H HN 0.152 nan 8.280 nan 0.000 0.490 24 F N 1.675 121.753 119.950 0.213 0.000 2.216 24 F HA -0.142 4.388 4.527 0.006 0.000 0.300 24 F C 2.659 178.366 175.800 -0.156 0.000 1.085 24 F CA 1.087 58.962 58.000 -0.209 0.000 1.326 24 F CB -0.007 38.541 39.000 -0.753 0.000 1.027 24 F HN -0.099 nan 8.300 nan 0.000 0.497 25 R N 0.454 121.020 120.500 0.111 0.000 2.064 25 R HA -0.099 4.239 4.340 -0.003 0.000 0.228 25 R C 2.166 178.436 176.300 -0.050 0.000 1.144 25 R CA 2.134 58.255 56.100 0.036 0.000 0.932 25 R CB -1.189 29.133 30.300 0.037 0.000 0.833 25 R HN 0.187 nan 8.270 nan 0.000 0.429 26 V N 0.962 120.859 119.914 -0.028 0.000 2.439 26 V HA -0.226 3.892 4.120 -0.003 0.000 0.253 26 V C 0.887 176.929 176.094 -0.086 0.000 1.074 26 V CA 1.696 63.973 62.300 -0.038 0.000 1.076 26 V CB -0.630 31.188 31.823 -0.010 0.000 0.664 26 V HN 0.202 nan 8.190 nan 0.000 0.461 27 R N 0.257 120.661 120.500 -0.161 0.000 2.441 27 R HA 0.203 4.541 4.340 -0.003 0.000 0.300 27 R C 1.196 177.331 176.300 -0.274 0.000 1.284 27 R CA -0.139 55.801 56.100 -0.268 0.000 1.069 27 R CB 0.066 30.079 30.300 -0.480 0.000 1.087 27 R HN 0.180 nan 8.270 nan 0.000 0.519 28 R N 2.354 122.768 120.500 -0.144 0.000 2.196 28 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 28 R C 0.154 176.349 176.300 -0.176 0.000 1.113 28 R CA 1.675 57.706 56.100 -0.115 0.000 0.899 28 R CB -0.684 29.586 30.300 -0.051 0.000 0.863 28 R HN 0.746 nan 8.270 nan 0.000 0.430 29 I N 0.693 121.183 120.570 -0.133 0.000 8.032 29 I HA -0.230 3.938 4.170 -0.003 0.000 0.126 29 I C -0.663 175.419 176.117 -0.059 0.000 1.845 29 I CA -0.194 61.025 61.300 -0.135 0.000 2.048 29 I CB -0.628 37.118 38.000 -0.422 0.000 3.748 29 I HN 0.310 nan 8.210 nan 0.000 0.173 30 E N 6.206 126.406 120.200 -0.001 0.000 2.508 30 E HA -0.055 4.293 4.350 -0.003 0.000 0.266 30 E C 1.127 177.756 176.600 0.048 0.000 1.010 30 E CA -0.178 56.236 56.400 0.023 0.000 0.955 30 E CB 0.398 30.118 29.700 0.032 0.000 0.946 30 E HN 0.317 nan 8.360 nan 0.000 0.454 31 K N 1.442 121.872 120.400 0.050 0.000 2.163 31 K HA -0.237 4.081 4.320 -0.003 0.000 0.210 31 K C -0.481 176.179 176.600 0.100 0.000 1.048 31 K CA 1.746 58.075 56.287 0.069 0.000 0.928 31 K CB -0.108 32.422 32.500 0.050 0.000 0.716 31 K HN 0.541 nan 8.250 nan 0.000 0.459 32 D N 0.743 121.199 120.400 0.095 0.000 2.363 32 D HA 0.186 4.824 4.640 -0.003 0.000 0.258 32 D C -1.099 175.274 176.300 0.122 0.000 1.259 32 D CA -0.319 53.751 54.000 0.117 0.000 0.921 32 D CB 0.887 41.737 40.800 0.085 0.000 1.201 32 D HN -0.063 nan 8.370 nan 0.000 0.524 33 E N 0.994 121.301 120.200 0.179 0.000 2.288 33 E HA 0.322 4.670 4.350 -0.003 0.000 0.268 33 E C -0.405 176.370 176.600 0.292 0.000 0.885 33 E CA -0.692 55.816 56.400 0.180 0.000 0.767 33 E CB 1.950 31.740 29.700 0.151 0.000 1.220 33 E HN 0.266 nan 8.360 nan 0.000 0.427 34 E N 1.888 122.216 120.200 0.212 0.000 2.167 34 E HA 0.355 4.702 4.350 -0.003 0.000 0.284 34 E C -0.642 176.112 176.600 0.256 0.000 1.016 34 E CA -0.363 56.145 56.400 0.180 0.000 0.817 34 E CB 0.434 30.175 29.700 0.070 0.000 1.080 34 E HN 0.260 nan 8.360 nan 0.000 0.397 35 F N -0.283 119.778 119.950 0.186 0.000 2.588 35 F HA 0.722 5.239 4.527 -0.018 0.000 0.314 35 F C 0.198 176.160 175.800 0.271 0.000 1.069 35 F CA -1.375 56.779 58.000 0.256 0.000 0.931 35 F CB 0.726 39.988 39.000 0.437 0.000 1.260 35 F HN 0.313 nan 8.300 nan 0.000 0.465 36 G N 0.509 109.440 108.800 0.219 0.000 2.476 36 G HA2 0.551 4.509 3.960 -0.003 0.000 0.286 36 G HA3 0.551 4.509 3.960 -0.003 0.000 0.286 36 G C -1.678 173.394 174.900 0.287 0.000 1.177 36 G CA -0.864 44.311 45.100 0.124 0.000 0.870 36 G HN 0.774 nan 8.290 nan 0.000 0.528 37 V N 3.532 123.571 119.914 0.208 0.000 2.555 37 V HA 0.170 4.288 4.120 -0.003 0.000 0.283 37 V C -0.371 175.883 176.094 0.267 0.000 1.020 37 V CA -0.816 61.673 62.300 0.315 0.000 0.883 37 V CB 1.380 33.382 31.823 0.300 0.000 1.030 37 V HN 0.769 nan 8.190 nan 0.000 0.448 38 I N 5.216 125.926 120.570 0.233 0.000 2.471 38 I HA 0.450 4.618 4.170 -0.003 0.000 0.286 38 I C -0.599 175.679 176.117 0.267 0.000 1.079 38 I CA 0.550 61.943 61.300 0.155 0.000 1.398 38 I CB 0.684 38.743 38.000 0.099 0.000 1.403 38 I HN 0.904 nan 8.210 nan 0.000 0.530 39 H N 6.220 125.374 119.070 0.141 0.000 2.877 39 H HA 0.293 4.847 4.556 -0.004 0.000 0.347 39 H C -0.343 175.081 175.328 0.160 0.000 1.042 39 H CA -0.339 55.830 56.048 0.202 0.000 1.276 39 H CB 0.982 30.925 29.762 0.302 0.000 1.681 39 H HN 0.721 nan 8.280 nan 0.000 0.521 40 E N 3.622 123.556 120.200 -0.443 0.000 2.122 40 E HA -0.324 4.024 4.350 -0.003 0.000 0.198 40 E C 0.756 177.294 176.600 -0.105 0.000 1.352 40 E CA 1.053 57.267 56.400 -0.310 0.000 0.705 40 E CB -1.232 28.194 29.700 -0.457 0.000 1.084 40 E HN 1.091 nan 8.360 nan 0.000 0.337 41 G N -0.792 107.967 108.800 -0.069 0.000 3.532 41 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.196 41 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.196 41 G C -0.085 174.762 174.900 -0.087 0.000 2.074 41 G CA -0.125 44.944 45.100 -0.053 0.000 1.323 41 G HN 0.166 nan 8.290 nan 0.000 0.439 42 K N 0.216 120.516 120.400 -0.166 0.000 2.380 42 K HA 0.876 5.194 4.320 -0.003 0.000 0.243 42 K C -0.263 176.110 176.600 -0.380 0.000 1.071 42 K CA -0.650 55.470 56.287 -0.279 0.000 0.942 42 K CB 1.268 33.541 32.500 -0.379 0.000 1.324 42 K HN 0.331 nan 8.250 nan 0.000 0.517 43 I N 0.875 121.202 120.570 -0.404 0.000 2.530 43 I HA 0.359 4.527 4.170 -0.003 0.000 0.297 43 I C -1.185 174.684 176.117 -0.413 0.000 1.011 43 I CA -0.949 60.181 61.300 -0.284 0.000 1.107 43 I CB 1.214 39.152 38.000 -0.104 0.000 1.285 43 I HN 0.368 nan 8.210 nan 0.000 0.436 44 Y N 3.784 124.105 120.300 0.035 0.000 2.376 44 Y HA 0.417 4.964 4.550 -0.006 0.000 0.340 44 Y C -0.045 175.816 175.900 -0.065 0.000 0.965 44 Y CA -1.013 57.082 58.100 -0.008 0.000 1.078 44 Y CB 1.690 40.145 38.460 -0.009 0.000 1.193 44 Y HN 0.122 nan 8.280 nan 0.000 0.452 45 V N 3.189 123.149 119.914 0.078 0.000 2.572 45 V HA 0.226 4.344 4.120 -0.003 0.000 0.291 45 V C 0.111 176.132 176.094 -0.123 0.000 1.039 45 V CA -0.212 62.065 62.300 -0.038 0.000 1.055 45 V CB -0.215 31.602 31.823 -0.010 0.000 0.969 45 V HN 0.910 nan 8.190 nan 0.000 0.482 46 C N 4.340 123.424 119.300 -0.360 0.000 3.090 46 C HA 0.723 5.181 4.460 -0.003 0.000 0.305 46 C C -0.278 174.470 174.990 -0.402 0.000 1.292 46 C CA -1.366 57.400 59.018 -0.419 0.000 1.482 46 C CB 2.160 29.592 27.740 -0.513 0.000 1.897 46 C HN 1.024 nan 8.230 nan 0.000 0.469 47 K N 0.420 120.793 120.400 -0.045 0.000 2.316 47 K HA 0.793 5.111 4.320 -0.003 0.000 0.251 47 K C -1.025 175.764 176.600 0.316 0.000 0.934 47 K CA -0.551 55.869 56.287 0.222 0.000 0.802 47 K CB 1.084 33.659 32.500 0.124 0.000 1.171 47 K HN 0.365 nan 8.250 nan 0.000 0.426 48 V N 2.717 122.894 119.914 0.439 0.000 2.788 48 V HA -0.018 4.100 4.120 -0.003 0.000 0.307 48 V C 1.303 177.471 176.094 0.124 0.000 1.069 48 V CA 0.052 62.515 62.300 0.272 0.000 1.173 48 V CB 0.696 32.655 31.823 0.227 0.000 0.925 48 V HN 0.911 nan 8.190 nan 0.000 0.492 49 R N 2.289 122.821 120.500 0.054 0.000 2.191 49 R HA 0.306 4.644 4.340 -0.003 0.000 0.196 49 R C 0.378 176.676 176.300 -0.002 0.000 0.991 49 R CA 0.647 56.757 56.100 0.016 0.000 1.075 49 R CB 0.492 30.786 30.300 -0.011 0.000 1.040 49 R HN 0.688 nan 8.270 nan 0.000 0.526 50 R N 0.168 120.652 120.500 -0.026 0.000 2.633 50 R HA 0.154 4.492 4.340 -0.003 0.000 0.256 50 R C -1.752 174.503 176.300 -0.075 0.000 1.131 50 R CA -0.501 55.577 56.100 -0.037 0.000 0.994 50 R CB 1.554 31.830 30.300 -0.040 0.000 1.261 50 R HN 0.241 nan 8.270 nan 0.000 0.446 51 E N 2.130 122.296 120.200 -0.056 0.000 2.176 51 E HA 0.348 4.696 4.350 -0.003 0.000 0.267 51 E C -0.905 175.660 176.600 -0.058 0.000 0.893 51 E CA -0.362 55.990 56.400 -0.080 0.000 0.761 51 E CB 1.307 30.998 29.700 -0.016 0.000 1.133 51 E HN 0.369 nan 8.360 nan 0.000 0.409 52 D N 1.993 122.345 120.400 -0.080 0.000 2.443 52 D HA 0.259 4.896 4.640 -0.003 0.000 0.249 52 D C 0.478 176.750 176.300 -0.046 0.000 1.218 52 D CA -0.342 53.623 54.000 -0.057 0.000 1.108 52 D CB 0.560 41.322 40.800 -0.064 0.000 1.197 52 D HN 0.408 nan 8.370 nan 0.000 0.600 53 K N -0.656 119.718 120.400 -0.044 0.000 2.558 53 K HA 0.274 4.592 4.320 -0.003 0.000 0.215 53 K C 0.837 177.413 176.600 -0.040 0.000 1.298 53 K CA 0.077 56.343 56.287 -0.035 0.000 1.008 53 K CB 0.932 33.417 32.500 -0.025 0.000 1.073 53 K HN 0.021 nan 8.250 nan 0.000 0.606 54 R N 1.057 121.527 120.500 -0.049 0.000 2.383 54 R HA 0.219 4.557 4.340 -0.003 0.000 0.205 54 R C 0.007 176.269 176.300 -0.065 0.000 0.875 54 R CA 0.652 56.724 56.100 -0.048 0.000 1.039 54 R CB 0.670 30.946 30.300 -0.039 0.000 1.267 54 R HN 0.462 nan 8.270 nan 0.000 0.635 55 E N 0.762 120.913 120.200 -0.082 0.000 2.392 55 E HA 0.406 4.754 4.350 -0.003 0.000 0.279 55 E C -0.908 175.603 176.600 -0.148 0.000 0.964 55 E CA -0.789 55.545 56.400 -0.109 0.000 0.777 55 E CB 2.118 31.765 29.700 -0.089 0.000 1.249 55 E HN 0.023 nan 8.360 nan 0.000 0.449 56 I N -0.292 120.154 120.570 -0.207 0.000 2.802 56 I HA 0.515 4.683 4.170 -0.003 0.000 0.298 56 I C -1.287 174.682 176.117 -0.247 0.000 1.176 56 I CA -0.458 60.677 61.300 -0.276 0.000 1.025 56 I CB 2.255 39.950 38.000 -0.509 0.000 1.243 56 I HN 0.713 nan 8.210 nan 0.000 0.424 57 S N 5.768 121.351 115.700 -0.195 0.000 2.549 57 S HA 0.803 5.271 4.470 -0.003 0.000 0.297 57 S C -0.761 173.783 174.600 -0.094 0.000 1.115 57 S CA -0.533 57.586 58.200 -0.134 0.000 1.059 57 S CB 1.362 64.505 63.200 -0.095 0.000 1.046 57 S HN 0.771 nan 8.310 nan 0.000 0.506 58 C N 1.599 120.867 119.300 -0.052 0.000 2.712 58 C HA 0.667 5.125 4.460 -0.003 0.000 0.308 58 C C -0.176 174.790 174.990 -0.040 0.000 1.201 58 C CA -0.759 58.273 59.018 0.024 0.000 1.554 58 C CB 1.169 28.967 27.740 0.098 0.000 2.117 58 C HN 1.007 nan 8.230 nan 0.000 0.480 59 E N 1.636 121.817 120.200 -0.031 0.000 2.166 59 E HA 0.398 4.746 4.350 -0.003 0.000 0.275 59 E C -0.721 175.825 176.600 -0.089 0.000 0.941 59 E CA -0.527 55.835 56.400 -0.063 0.000 0.784 59 E CB 0.835 30.514 29.700 -0.035 0.000 1.115 59 E HN 0.508 nan 8.360 nan 0.000 0.399 60 I N 6.152 126.648 120.570 -0.123 0.000 2.483 60 I HA -0.062 4.106 4.170 -0.003 0.000 0.291 60 I C 1.409 177.487 176.117 -0.066 0.000 1.112 60 I CA 0.413 61.638 61.300 -0.125 0.000 1.350 60 I CB 0.171 38.025 38.000 -0.243 0.000 1.419 60 I HN 0.461 nan 8.210 nan 0.000 0.523 61 V N 3.264 123.157 119.914 -0.036 0.000 3.174 61 V HA 0.299 4.417 4.120 -0.003 0.000 0.254 61 V C 0.595 176.694 176.094 0.009 0.000 1.120 61 V CA 0.658 62.949 62.300 -0.014 0.000 1.114 61 V CB 0.092 31.908 31.823 -0.012 0.000 0.756 61 V HN 0.830 nan 8.190 nan 0.000 0.467 62 E N 0.148 120.370 120.200 0.037 0.000 2.400 62 E HA 0.292 4.640 4.350 -0.003 0.000 0.285 62 E C -1.618 175.064 176.600 0.136 0.000 1.005 62 E CA -0.605 55.834 56.400 0.063 0.000 0.816 62 E CB 1.533 31.256 29.700 0.038 0.000 1.220 62 E HN 0.365 nan 8.360 nan 0.000 0.426 63 E N 2.865 123.152 120.200 0.144 0.000 2.029 63 E HA 0.177 4.525 4.350 -0.003 0.000 0.276 63 E C -0.346 176.289 176.600 0.057 0.000 1.163 63 E CA 0.003 56.510 56.400 0.178 0.000 0.909 63 E CB 0.393 30.181 29.700 0.147 0.000 1.046 63 E HN 0.371 nan 8.360 nan 0.000 0.406 64 L N 2.777 124.005 121.223 0.009 0.000 2.416 64 L HA 0.070 4.407 4.340 -0.003 0.000 0.272 64 L C 0.245 177.086 176.870 -0.049 0.000 1.161 64 L CA -0.154 54.671 54.840 -0.024 0.000 0.845 64 L CB 0.564 42.601 42.059 -0.036 0.000 1.119 64 L HN 0.518 nan 8.230 nan 0.000 0.464 65 E N 2.872 123.055 120.200 -0.029 0.000 2.265 65 E HA 0.083 4.431 4.350 -0.003 0.000 0.272 65 E C -0.369 176.207 176.600 -0.040 0.000 1.067 65 E CA -0.108 56.274 56.400 -0.030 0.000 0.900 65 E CB 0.368 30.057 29.700 -0.017 0.000 1.017 65 E HN 0.507 nan 8.360 nan 0.000 0.431 66 T N 0.921 115.445 114.554 -0.049 0.000 2.786 66 T HA 0.355 4.702 4.350 -0.003 0.000 0.283 66 T C -0.187 174.492 174.700 -0.036 0.000 0.992 66 T CA -1.236 60.834 62.100 -0.050 0.000 0.954 66 T CB 0.960 69.784 68.868 -0.072 0.000 0.934 66 T HN 0.399 nan 8.240 nan 0.000 0.440 67 K N 3.675 124.057 120.400 -0.029 0.000 2.090 67 K HA 0.701 5.018 4.320 -0.003 0.000 0.250 67 K C -0.629 175.959 176.600 -0.019 0.000 1.004 67 K CA -1.026 55.248 56.287 -0.021 0.000 0.919 67 K CB 0.951 33.441 32.500 -0.018 0.000 1.045 67 K HN 0.544 nan 8.250 nan 0.000 0.471 68 L N 0.481 121.696 121.223 -0.013 0.000 2.298 68 L HA 0.489 4.827 4.340 -0.003 0.000 0.268 68 L C -2.244 174.625 176.870 -0.001 0.000 1.010 68 L CA -2.741 52.094 54.840 -0.008 0.000 0.812 68 L CB 1.603 43.659 42.059 -0.005 0.000 1.331 68 L HN 0.575 nan 8.230 nan 0.000 0.450 69 P HA 0.170 nan 4.420 nan 0.000 0.282 69 P C -2.011 175.305 177.300 0.026 0.000 1.262 69 P CA -1.147 61.962 63.100 0.015 0.000 0.773 69 P CB 0.312 32.023 31.700 0.019 0.000 0.879 70 P HA -0.142 nan 4.420 nan 0.000 0.219 70 P C -0.058 177.283 177.300 0.068 0.000 1.146 70 P CA 1.613 64.738 63.100 0.040 0.000 0.808 70 P CB 0.420 32.142 31.700 0.037 0.000 0.779 71 K N 0.355 120.809 120.400 0.090 0.000 2.375 71 K HA 0.253 4.571 4.320 -0.003 0.000 0.249 71 K C -0.761 175.912 176.600 0.123 0.000 0.942 71 K CA -0.659 55.717 56.287 0.148 0.000 0.806 71 K CB 1.549 34.203 32.500 0.257 0.000 1.227 71 K HN -0.198 nan 8.250 nan 0.000 0.430 72 D N 3.124 123.597 120.400 0.123 0.000 2.500 72 D HA 0.161 4.799 4.640 -0.003 0.000 0.219 72 D C -0.376 176.001 176.300 0.129 0.000 1.137 72 D CA -0.434 53.620 54.000 0.090 0.000 0.946 72 D CB 0.065 40.895 40.800 0.051 0.000 1.022 72 D HN 0.244 nan 8.370 nan 0.000 0.518 73 I N 2.189 122.832 120.570 0.122 0.000 2.440 73 I HA 0.250 4.418 4.170 -0.003 0.000 0.294 73 I C 0.691 176.836 176.117 0.047 0.000 0.995 73 I CA -0.539 60.837 61.300 0.127 0.000 1.306 73 I CB 1.190 39.240 38.000 0.083 0.000 1.407 73 I HN 0.159 nan 8.210 nan 0.000 0.501 74 T N 6.884 121.454 114.554 0.026 0.000 2.963 74 T HA 0.268 4.615 4.350 -0.003 0.000 0.343 74 T C -0.056 174.491 174.700 -0.255 0.000 1.146 74 T CA -0.397 61.614 62.100 -0.147 0.000 1.016 74 T CB 0.364 69.124 68.868 -0.181 0.000 1.046 74 T HN 0.322 nan 8.240 nan 0.000 0.496 75 L N 5.183 126.267 121.223 -0.232 0.000 2.385 75 L HA 0.356 4.694 4.340 -0.003 0.000 0.281 75 L C -1.099 175.494 176.870 -0.462 0.000 1.106 75 L CA -0.197 54.511 54.840 -0.221 0.000 0.856 75 L CB -0.277 41.709 42.059 -0.120 0.000 1.186 75 L HN 0.627 nan 8.230 nan 0.000 0.453 76 Y N 4.245 124.443 120.300 -0.169 0.000 2.650 76 Y HA 0.266 4.815 4.550 -0.003 0.000 0.343 76 Y C 0.464 176.242 175.900 -0.205 0.000 1.078 76 Y CA -0.392 57.592 58.100 -0.193 0.000 1.356 76 Y CB 0.623 39.031 38.460 -0.086 0.000 1.204 76 Y HN 0.591 nan 8.280 nan 0.000 0.508 77 Q N 1.828 121.460 119.800 -0.281 0.000 2.274 77 Q HA 0.360 4.698 4.340 -0.003 0.000 0.256 77 Q C -0.531 175.429 176.000 -0.067 0.000 0.927 77 Q CA -0.390 55.295 55.803 -0.197 0.000 0.939 77 Q CB 0.985 29.515 28.738 -0.347 0.000 1.201 77 Q HN 0.501 nan 8.270 nan 0.000 0.426 78 S N 3.117 118.809 115.700 -0.014 0.000 2.430 78 S HA 0.176 4.644 4.470 -0.003 0.000 0.282 78 S C -0.415 174.201 174.600 0.026 0.000 1.186 78 S CA -0.701 57.501 58.200 0.003 0.000 1.060 78 S CB 0.405 63.550 63.200 -0.093 0.000 0.966 78 S HN 0.555 nan 8.310 nan 0.000 0.501 79 V N 5.138 125.108 119.914 0.093 0.000 2.539 79 V HA -0.048 4.070 4.120 -0.003 0.000 0.294 79 V C 1.429 177.610 176.094 0.146 0.000 0.994 79 V CA -0.061 62.329 62.300 0.150 0.000 1.169 79 V CB -1.314 30.645 31.823 0.226 0.000 0.898 79 V HN 0.993 nan 8.190 nan 0.000 0.471 80 T N 2.452 117.069 114.554 0.106 0.000 2.937 80 T HA 0.125 4.473 4.350 -0.003 0.000 0.316 80 T C 1.221 176.025 174.700 0.172 0.000 1.079 80 T CA -0.416 61.741 62.100 0.094 0.000 1.131 80 T CB 1.105 70.009 68.868 0.060 0.000 1.000 80 T HN 0.249 nan 8.240 nan 0.000 0.549 81 V N 0.651 120.671 119.914 0.176 0.000 2.515 81 V HA -0.049 4.069 4.120 -0.003 0.000 0.250 81 V C 1.482 177.732 176.094 0.261 0.000 1.058 81 V CA 1.864 64.330 62.300 0.276 0.000 1.064 81 V CB -0.688 31.230 31.823 0.158 0.000 0.675 81 V HN 1.008 nan 8.190 nan 0.000 0.461 82 D N 0.329 120.812 120.400 0.137 0.000 2.500 82 D HA 0.153 4.791 4.640 -0.003 0.000 0.219 82 D C 1.198 177.533 176.300 0.058 0.000 1.137 82 D CA -0.089 53.964 54.000 0.090 0.000 0.946 82 D CB 0.485 41.323 40.800 0.063 0.000 1.022 82 D HN 0.199 nan 8.370 nan 0.000 0.518 83 L N 2.686 123.911 121.223 0.004 0.000 2.197 83 L HA -0.203 4.135 4.340 -0.003 0.000 0.215 83 L C 2.392 179.339 176.870 0.129 0.000 1.095 83 L CA 1.016 55.864 54.840 0.013 0.000 0.764 83 L CB -0.335 41.633 42.059 -0.153 0.000 0.897 83 L HN 0.377 nan 8.230 nan 0.000 0.436 84 K N 0.086 120.533 120.400 0.078 0.000 2.147 84 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 84 K C 1.908 178.545 176.600 0.061 0.000 1.049 84 K CA 1.626 57.964 56.287 0.085 0.000 0.936 84 K CB -0.005 32.523 32.500 0.047 0.000 0.722 84 K HN 0.197 nan 8.250 nan 0.000 0.446 85 T N 1.430 116.009 114.554 0.041 0.000 2.803 85 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 85 T C 1.630 176.312 174.700 -0.030 0.000 1.052 85 T CA 1.105 63.210 62.100 0.008 0.000 1.136 85 T CB -0.025 68.851 68.868 0.014 0.000 0.864 85 T HN 0.213 nan 8.240 nan 0.000 0.467 86 M N 1.007 120.597 119.600 -0.017 0.000 2.476 86 M HA -0.003 4.475 4.480 -0.003 0.000 0.262 86 M C 1.438 177.446 176.300 -0.485 0.000 1.079 86 M CA 1.041 56.221 55.300 -0.200 0.000 1.104 86 M CB -0.946 31.608 32.600 -0.076 0.000 1.409 86 M HN 0.173 nan 8.290 nan 0.000 0.467 87 D N 0.012 120.321 120.400 -0.152 0.000 2.144 87 D HA -0.091 4.547 4.640 -0.003 0.000 0.200 87 D C 1.890 178.084 176.300 -0.176 0.000 0.978 87 D CA 1.388 55.331 54.000 -0.095 0.000 0.833 87 D CB 0.070 40.937 40.800 0.111 0.000 0.961 87 D HN 0.246 nan 8.370 nan 0.000 0.470 88 T N 0.397 114.875 114.554 -0.126 0.000 2.639 88 T HA -0.065 4.283 4.350 -0.003 0.000 0.261 88 T C 2.088 176.693 174.700 -0.157 0.000 1.053 88 T CA 0.620 62.653 62.100 -0.111 0.000 1.158 88 T CB -0.387 68.442 68.868 -0.065 0.000 0.863 88 T HN 0.118 nan 8.240 nan 0.000 0.413 89 I N 1.160 121.636 120.570 -0.156 0.000 2.381 89 I HA -0.188 3.980 4.170 -0.003 0.000 0.255 89 I C 2.301 178.272 176.117 -0.243 0.000 1.140 89 I CA 0.893 62.117 61.300 -0.127 0.000 1.404 89 I CB -0.462 37.514 38.000 -0.041 0.000 1.075 89 I HN 0.117 nan 8.210 nan 0.000 0.433 90 V N 0.641 120.255 119.914 -0.500 0.000 2.379 90 V HA -0.183 3.935 4.120 -0.003 0.000 0.243 90 V C 2.615 178.466 176.094 -0.406 0.000 1.035 90 V CA 1.632 63.485 62.300 -0.744 0.000 1.035 90 V CB -0.674 30.504 31.823 -1.076 0.000 0.673 90 V HN 0.435 nan 8.190 nan 0.000 0.457 91 R N 0.312 120.642 120.500 -0.284 0.000 2.097 91 R HA -0.268 4.070 4.340 -0.003 0.000 0.236 91 R C 2.290 178.502 176.300 -0.147 0.000 1.135 91 R CA 2.450 58.441 56.100 -0.181 0.000 0.934 91 R CB -0.460 29.762 30.300 -0.130 0.000 0.846 91 R HN 0.534 nan 8.270 nan 0.000 0.431 92 Q N -0.163 119.561 119.800 -0.127 0.000 2.061 92 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 92 Q C 2.222 178.179 176.000 -0.072 0.000 0.984 92 Q CA 2.103 57.855 55.803 -0.085 0.000 0.846 92 Q CB -0.227 28.471 28.738 -0.067 0.000 0.902 92 Q HN 0.570 nan 8.270 nan 0.000 0.421 93 A N 0.182 122.956 122.820 -0.078 0.000 1.948 93 A HA -0.254 4.064 4.320 -0.003 0.000 0.220 93 A C 2.197 179.753 177.584 -0.045 0.000 1.177 93 A CA 2.116 54.136 52.037 -0.027 0.000 0.636 93 A CB -1.021 18.002 19.000 0.037 0.000 0.815 93 A HN 0.416 nan 8.150 nan 0.000 0.449 94 T N 0.642 115.141 114.554 -0.091 0.000 2.674 94 T HA -0.178 4.170 4.350 -0.003 0.000 0.265 94 T C 1.826 176.489 174.700 -0.062 0.000 1.039 94 T CA 1.682 63.732 62.100 -0.083 0.000 1.150 94 T CB -0.472 68.327 68.868 -0.116 0.000 0.864 94 T HN 0.890 nan 8.240 nan 0.000 0.427 95 E N 1.579 121.740 120.200 -0.065 0.000 2.110 95 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 95 E C 2.119 178.697 176.600 -0.036 0.000 0.988 95 E CA 0.984 57.353 56.400 -0.051 0.000 0.804 95 E CB -0.739 28.930 29.700 -0.052 0.000 0.745 95 E HN 0.392 nan 8.360 nan 0.000 0.458 96 L N 0.245 121.449 121.223 -0.031 0.000 2.275 96 L HA 0.008 4.346 4.340 -0.003 0.000 0.215 96 L C 1.517 178.380 176.870 -0.012 0.000 1.119 96 L CA 1.004 55.833 54.840 -0.018 0.000 0.790 96 L CB -0.227 41.823 42.059 -0.015 0.000 0.919 96 L HN 0.567 nan 8.230 nan 0.000 0.443 97 G N -0.632 108.160 108.800 -0.014 0.000 2.135 97 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.183 97 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.183 97 G C 0.021 174.924 174.900 0.005 0.000 1.004 97 G CA -0.234 44.862 45.100 -0.006 0.000 0.677 97 G HN 0.022 nan 8.290 nan 0.000 0.512 98 V N 2.375 122.292 119.914 0.006 0.000 2.479 98 V HA 0.172 4.290 4.120 -0.003 0.000 0.281 98 V C 1.907 178.012 176.094 0.019 0.000 1.031 98 V CA -0.375 61.937 62.300 0.020 0.000 1.038 98 V CB 1.198 33.044 31.823 0.039 0.000 0.981 98 V HN 0.235 nan 8.190 nan 0.000 0.478 99 L N 3.904 125.140 121.223 0.022 0.000 2.109 99 L HA 0.047 4.385 4.340 -0.003 0.000 0.207 99 L C 1.041 177.920 176.870 0.016 0.000 1.086 99 L CA 1.585 56.435 54.840 0.017 0.000 0.760 99 L CB -0.741 41.331 42.059 0.021 0.000 0.910 99 L HN 0.699 nan 8.230 nan 0.000 0.437 100 T N -0.998 113.560 114.554 0.006 0.000 2.886 100 T HA 0.406 4.754 4.350 -0.003 0.000 0.292 100 T C -1.201 173.492 174.700 -0.012 0.000 1.012 100 T CA -0.316 61.779 62.100 -0.008 0.000 0.982 100 T CB 2.345 71.175 68.868 -0.063 0.000 1.018 100 T HN -0.110 nan 8.240 nan 0.000 0.451 101 F N 3.222 123.089 119.950 -0.139 0.000 2.460 101 F HA 0.657 5.183 4.527 -0.003 0.000 0.341 101 F C -1.144 174.573 175.800 -0.138 0.000 1.130 101 F CA -0.670 57.235 58.000 -0.158 0.000 0.962 101 F CB 1.029 39.941 39.000 -0.146 0.000 1.171 101 F HN 0.287 nan 8.300 nan 0.000 0.436 102 V N 8.207 127.786 119.914 -0.558 0.000 2.376 102 V HA 0.402 4.520 4.120 -0.003 0.000 0.287 102 V C -2.197 173.720 176.094 -0.295 0.000 1.015 102 V CA -1.781 60.340 62.300 -0.298 0.000 0.834 102 V CB 1.469 33.119 31.823 -0.288 0.000 1.001 102 V HN 0.558 nan 8.190 nan 0.000 0.428 103 P HA 0.346 nan 4.420 nan 0.000 0.275 103 P C -1.015 176.328 177.300 0.072 0.000 1.227 103 P CA -0.113 63.000 63.100 0.022 0.000 0.781 103 P CB 1.523 33.362 31.700 0.233 0.000 0.906 104 I N 3.639 124.251 120.570 0.071 0.000 2.646 104 I HA 0.350 4.518 4.170 -0.003 0.000 0.299 104 I C 0.360 176.537 176.117 0.100 0.000 1.036 104 I CA -1.138 60.218 61.300 0.093 0.000 1.074 104 I CB 1.642 39.697 38.000 0.093 0.000 1.258 104 I HN 0.203 nan 8.210 nan 0.000 0.430 105 I N 4.378 125.005 120.570 0.094 0.000 2.330 105 I HA 0.278 4.446 4.170 -0.003 0.000 0.289 105 I C 0.517 176.678 176.117 0.074 0.000 1.001 105 I CA 0.246 61.601 61.300 0.091 0.000 1.193 105 I CB 1.241 39.292 38.000 0.085 0.000 1.345 105 I HN 0.640 nan 8.210 nan 0.000 0.461 106 S N 3.401 119.142 115.700 0.068 0.000 2.715 106 S HA 0.506 4.974 4.470 -0.003 0.000 0.307 106 S C 0.840 175.468 174.600 0.046 0.000 1.119 106 S CA -0.768 57.476 58.200 0.073 0.000 0.937 106 S CB 1.306 64.560 63.200 0.090 0.000 1.150 106 S HN 0.578 nan 8.310 nan 0.000 0.521 107 E N 0.622 120.853 120.200 0.052 0.000 2.147 107 E HA -0.195 4.153 4.350 -0.003 0.000 0.199 107 E C 1.353 177.960 176.600 0.012 0.000 1.005 107 E CA 1.336 57.753 56.400 0.030 0.000 0.810 107 E CB -0.191 29.532 29.700 0.037 0.000 0.736 107 E HN 0.526 nan 8.360 nan 0.000 0.460 108 R N 0.537 121.040 120.500 0.006 0.000 2.472 108 R HA 0.116 4.454 4.340 -0.003 0.000 0.279 108 R C 0.581 176.881 176.300 -0.001 0.000 0.953 108 R CA -0.102 55.995 56.100 -0.005 0.000 1.088 108 R CB 0.791 31.085 30.300 -0.010 0.000 1.197 108 R HN 0.024 nan 8.270 nan 0.000 0.536 109 S N -0.223 115.485 115.700 0.014 0.000 2.681 109 S HA 0.219 4.687 4.470 -0.003 0.000 0.270 109 S C 0.079 174.743 174.600 0.108 0.000 1.209 109 S CA -0.847 57.390 58.200 0.062 0.000 0.988 109 S CB 0.666 63.909 63.200 0.071 0.000 1.006 109 S HN 0.153 nan 8.310 nan 0.000 0.558 110 F N 1.439 121.407 119.950 0.031 0.000 2.629 110 F HA 0.119 4.644 4.527 -0.003 0.000 0.369 110 F C 1.586 177.410 175.800 0.038 0.000 1.125 110 F CA 0.324 58.348 58.000 0.040 0.000 1.330 110 F CB 0.598 39.637 39.000 0.064 0.000 1.071 110 F HN 0.559 nan 8.300 nan 0.000 0.595 111 Q N 3.577 123.146 119.800 -0.383 0.000 2.324 111 Q HA 0.077 4.415 4.340 -0.003 0.000 0.207 111 Q C 0.206 176.151 176.000 -0.091 0.000 0.928 111 Q CA 0.668 56.365 55.803 -0.175 0.000 0.890 111 Q CB -0.133 28.491 28.738 -0.189 0.000 1.001 111 Q HN 0.595 nan 8.270 nan 0.000 0.517 112 K N 1.989 122.255 120.400 -0.224 0.000 2.472 112 K HA -0.073 4.245 4.320 -0.003 0.000 0.280 112 K C 1.056 177.797 176.600 0.235 0.000 1.028 112 K CA 0.145 56.458 56.287 0.044 0.000 1.045 112 K CB 0.668 33.231 32.500 0.106 0.000 0.902 112 K HN 0.196 nan 8.250 nan 0.000 0.478 113 E N 3.399 123.683 120.200 0.141 0.000 2.060 113 E HA -0.193 4.155 4.350 -0.003 0.000 0.189 113 E C 1.593 178.262 176.600 0.114 0.000 0.974 113 E CA 1.030 57.511 56.400 0.135 0.000 0.808 113 E CB 0.196 29.949 29.700 0.089 0.000 0.768 113 E HN 0.695 nan 8.360 nan 0.000 0.453 114 E N 0.814 121.067 120.200 0.088 0.000 2.097 114 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 114 E C 1.925 178.553 176.600 0.046 0.000 1.000 114 E CA 1.565 57.999 56.400 0.056 0.000 0.804 114 E CB -0.383 29.343 29.700 0.044 0.000 0.740 114 E HN 0.262 nan 8.360 nan 0.000 0.454 115 A N 1.071 123.950 122.820 0.099 0.000 1.972 115 A HA -0.094 4.223 4.320 -0.003 0.000 0.219 115 A C 2.265 179.809 177.584 -0.067 0.000 1.169 115 A CA 1.437 53.504 52.037 0.050 0.000 0.635 115 A CB -0.581 18.544 19.000 0.209 0.000 0.810 115 A HN 0.391 nan 8.150 nan 0.000 0.446 116 I N -0.815 119.765 120.570 0.017 0.000 2.286 116 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 116 I C 2.327 178.411 176.117 -0.055 0.000 1.104 116 I CA 0.845 62.139 61.300 -0.010 0.000 1.397 116 I CB -0.282 37.799 38.000 0.136 0.000 1.072 116 I HN 0.275 nan 8.210 nan 0.000 0.417 117 L N 0.658 121.874 121.223 -0.012 0.000 2.046 117 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 117 L C 2.475 179.288 176.870 -0.094 0.000 1.077 117 L CA 1.545 56.372 54.840 -0.021 0.000 0.747 117 L CB -0.454 41.612 42.059 0.011 0.000 0.896 117 L HN 0.158 nan 8.230 nan 0.000 0.432 118 K N -0.558 119.775 120.400 -0.113 0.000 2.283 118 K HA -0.123 4.195 4.320 -0.003 0.000 0.202 118 K C 1.937 178.375 176.600 -0.269 0.000 1.048 118 K CA 0.532 56.733 56.287 -0.144 0.000 0.948 118 K CB -0.011 32.426 32.500 -0.105 0.000 0.742 118 K HN 0.043 nan 8.250 nan 0.000 0.458 119 K N 0.867 121.012 120.400 -0.425 0.000 2.432 119 K HA 0.001 4.319 4.320 -0.003 0.000 0.196 119 K C 1.697 177.678 176.600 -1.032 0.000 1.038 119 K CA 0.806 56.599 56.287 -0.823 0.000 0.986 119 K CB -0.048 31.779 32.500 -1.122 0.000 0.782 119 K HN 0.075 nan 8.250 nan 0.000 0.485 120 T N 1.130 115.340 114.554 -0.573 0.000 2.622 120 T HA -0.202 4.146 4.350 -0.003 0.000 0.266 120 T C 1.612 176.236 174.700 -0.127 0.000 1.047 120 T CA 1.899 63.841 62.100 -0.263 0.000 1.159 120 T CB -0.183 68.661 68.868 -0.040 0.000 0.863 120 T HN 0.299 nan 8.240 nan 0.000 0.422 121 E N 1.252 121.377 120.200 -0.124 0.000 2.169 121 E HA -0.198 4.150 4.350 -0.003 0.000 0.202 121 E C 2.032 178.605 176.600 -0.044 0.000 1.016 121 E CA 1.670 58.036 56.400 -0.058 0.000 0.817 121 E CB -0.210 29.452 29.700 -0.062 0.000 0.736 121 E HN 0.461 nan 8.360 nan 0.000 0.462 122 K N -1.124 119.202 120.400 -0.124 0.000 2.186 122 K HA -0.066 4.252 4.320 -0.003 0.000 0.202 122 K C 2.141 178.830 176.600 0.149 0.000 1.052 122 K CA 0.806 57.065 56.287 -0.047 0.000 0.965 122 K CB -0.348 32.064 32.500 -0.147 0.000 0.746 122 K HN 0.301 nan 8.250 nan 0.000 0.457 123 W N 1.516 122.762 121.300 -0.089 0.000 2.335 123 W HA -0.209 4.448 4.660 -0.004 0.000 0.311 123 W C 2.130 178.566 176.519 -0.138 0.000 1.213 123 W CA 0.518 57.777 57.345 -0.143 0.000 1.274 123 W CB 0.065 29.435 29.460 -0.149 0.000 1.148 123 W HN 0.069 nan 8.180 nan 0.000 0.498 124 K N 0.352 120.856 120.400 0.172 0.000 2.009 124 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 124 K C 1.911 178.517 176.600 0.010 0.000 1.049 124 K CA 1.625 57.950 56.287 0.064 0.000 0.929 124 K CB -0.386 32.149 32.500 0.059 0.000 0.714 124 K HN 0.018 nan 8.250 nan 0.000 0.440 125 R N 0.736 121.249 120.500 0.022 0.000 2.105 125 R HA -0.086 4.252 4.340 -0.003 0.000 0.239 125 R C 2.231 178.499 176.300 -0.054 0.000 1.135 125 R CA 1.332 57.425 56.100 -0.011 0.000 0.967 125 R CB -0.360 29.959 30.300 0.033 0.000 0.861 125 R HN 0.221 nan 8.270 nan 0.000 0.442 126 I N -0.181 120.381 120.570 -0.014 0.000 2.286 126 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 126 I C 2.011 178.065 176.117 -0.105 0.000 1.115 126 I CA 0.980 62.254 61.300 -0.044 0.000 1.392 126 I CB -0.277 37.718 38.000 -0.008 0.000 1.065 126 I HN -0.011 nan 8.210 nan 0.000 0.418 127 V N 1.205 121.054 119.914 -0.109 0.000 2.255 127 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 127 V C 2.445 178.439 176.094 -0.168 0.000 1.051 127 V CA 1.692 63.911 62.300 -0.135 0.000 1.018 127 V CB -0.494 31.263 31.823 -0.109 0.000 0.641 127 V HN 0.283 nan 8.190 nan 0.000 0.445 128 I N -0.059 120.376 120.570 -0.224 0.000 2.113 128 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 128 I C 2.670 178.566 176.117 -0.370 0.000 1.064 128 I CA 1.779 62.834 61.300 -0.408 0.000 1.320 128 I CB -1.358 36.194 38.000 -0.747 0.000 1.028 128 I HN 0.388 nan 8.210 nan 0.000 0.406 129 E N 0.670 120.698 120.200 -0.287 0.000 2.130 129 E HA -0.197 4.151 4.350 -0.003 0.000 0.196 129 E C 2.261 178.753 176.600 -0.180 0.000 0.998 129 E CA 1.581 57.846 56.400 -0.225 0.000 0.806 129 E CB -0.240 29.369 29.700 -0.153 0.000 0.738 129 E HN 0.549 nan 8.360 nan 0.000 0.459 130 A N 1.434 124.161 122.820 -0.156 0.000 1.897 130 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 130 A C 2.195 179.711 177.584 -0.114 0.000 1.181 130 A CA 1.449 53.411 52.037 -0.124 0.000 0.620 130 A CB -0.531 18.398 19.000 -0.118 0.000 0.821 130 A HN 0.340 nan 8.150 nan 0.000 0.443 131 M N -1.578 117.948 119.600 -0.124 0.000 2.686 131 M HA 0.080 4.558 4.480 -0.003 0.000 0.246 131 M C 1.298 177.549 176.300 -0.082 0.000 1.096 131 M CA 1.274 56.518 55.300 -0.093 0.000 1.076 131 M CB -0.353 32.197 32.600 -0.083 0.000 1.504 131 M HN 0.186 nan 8.290 nan 0.000 0.524 132 K N 0.852 121.186 120.400 -0.110 0.000 2.099 132 K HA 0.003 4.321 4.320 -0.003 0.000 0.203 132 K C 2.110 178.652 176.600 -0.096 0.000 1.047 132 K CA 0.926 57.154 56.287 -0.099 0.000 0.963 132 K CB -0.017 32.394 32.500 -0.149 0.000 0.759 132 K HN 0.415 nan 8.250 nan 0.000 0.451 133 Q N 0.434 120.172 119.800 -0.103 0.000 2.137 133 Q HA -0.067 4.271 4.340 -0.003 0.000 0.198 133 Q C 2.083 178.047 176.000 -0.060 0.000 0.960 133 Q CA 1.112 56.867 55.803 -0.080 0.000 0.847 133 Q CB 0.174 28.865 28.738 -0.079 0.000 0.915 133 Q HN 0.107 nan 8.270 nan 0.000 0.448 134 S N -0.180 115.482 115.700 -0.063 0.000 2.453 134 S HA -0.068 4.400 4.470 -0.003 0.000 0.231 134 S C 0.211 174.785 174.600 -0.043 0.000 1.005 134 S CA 0.477 58.646 58.200 -0.051 0.000 0.949 134 S CB -0.101 63.066 63.200 -0.056 0.000 0.774 134 S HN 0.420 nan 8.310 nan 0.000 0.510 135 R N 0.399 120.873 120.500 -0.044 0.000 3.332 135 R HA -0.123 4.215 4.340 -0.003 0.000 0.263 135 R C -0.282 175.997 176.300 -0.034 0.000 1.053 135 R CA 0.540 56.620 56.100 -0.032 0.000 0.705 135 R CB -1.943 28.341 30.300 -0.026 0.000 1.166 135 R HN 0.445 nan 8.270 nan 0.000 0.427 136 R N 1.664 122.140 120.500 -0.039 0.000 2.207 136 R HA 0.172 4.510 4.340 -0.003 0.000 0.334 136 R C -1.192 175.088 176.300 -0.035 0.000 1.013 136 R CA -1.821 54.257 56.100 -0.038 0.000 0.858 136 R CB 0.830 31.104 30.300 -0.043 0.000 1.094 136 R HN -0.093 nan 8.270 nan 0.000 0.457 137 P HA -0.143 nan 4.420 nan 0.000 0.215 137 P C 0.229 177.510 177.300 -0.032 0.000 1.153 137 P CA 1.198 64.273 63.100 -0.042 0.000 0.853 137 P CB 0.017 31.684 31.700 -0.055 0.000 0.788 138 I N -2.612 117.941 120.570 -0.028 0.000 2.707 138 I HA 0.578 4.746 4.170 -0.003 0.000 0.309 138 I C -2.616 173.488 176.117 -0.022 0.000 1.001 138 I CA -3.606 57.681 61.300 -0.022 0.000 1.129 138 I CB -0.023 37.967 38.000 -0.017 0.000 1.308 138 I HN -0.188 nan 8.210 nan 0.000 0.466 139 P HA 0.330 nan 4.420 nan 0.000 0.281 139 P C -1.136 176.153 177.300 -0.018 0.000 1.281 139 P CA -0.713 62.373 63.100 -0.023 0.000 0.811 139 P CB 1.242 32.934 31.700 -0.013 0.000 1.154 140 M N 0.935 120.520 119.600 -0.026 0.000 2.129 140 M HA 0.201 4.679 4.480 -0.003 0.000 0.348 140 M C 0.023 176.327 176.300 0.006 0.000 1.116 140 M CA -0.392 54.900 55.300 -0.013 0.000 1.022 140 M CB 0.679 33.257 32.600 -0.037 0.000 1.599 140 M HN 0.158 nan 8.290 nan 0.000 0.449 141 E N 5.250 125.467 120.200 0.028 0.000 2.290 141 E HA 0.211 4.559 4.350 -0.003 0.000 0.277 141 E C -0.616 176.035 176.600 0.086 0.000 1.035 141 E CA -0.024 56.403 56.400 0.046 0.000 0.873 141 E CB 1.031 30.755 29.700 0.039 0.000 1.029 141 E HN 0.599 nan 8.360 nan 0.000 0.419 142 I N 3.483 124.117 120.570 0.107 0.000 2.336 142 I HA 0.205 4.373 4.170 -0.003 0.000 0.292 142 I C 0.728 176.948 176.117 0.173 0.000 0.991 142 I CA -0.385 61.030 61.300 0.191 0.000 1.227 142 I CB 0.903 39.027 38.000 0.207 0.000 1.366 142 I HN 0.192 nan 8.210 nan 0.000 0.466 143 K N 4.902 125.408 120.400 0.177 0.000 2.245 143 K HA 0.470 4.788 4.320 -0.003 0.000 0.234 143 K C -0.171 176.516 176.600 0.146 0.000 1.021 143 K CA -1.134 55.230 56.287 0.129 0.000 0.898 143 K CB 1.599 34.149 32.500 0.083 0.000 1.163 143 K HN 0.280 nan 8.250 nan 0.000 0.459 144 K N 2.645 123.113 120.400 0.114 0.000 2.436 144 K HA 0.096 4.414 4.320 -0.003 0.000 0.275 144 K C -2.184 174.488 176.600 0.119 0.000 0.999 144 K CA -1.275 55.078 56.287 0.110 0.000 0.980 144 K CB -0.093 32.457 32.500 0.085 0.000 0.919 144 K HN 0.469 nan 8.250 nan 0.000 0.484 145 P HA -0.000 nan 4.420 nan 0.000 0.268 145 P C -0.299 177.066 177.300 0.108 0.000 1.205 145 P CA -0.209 62.968 63.100 0.128 0.000 0.771 145 P CB 0.760 32.543 31.700 0.138 0.000 0.858 146 V N 1.489 121.470 119.914 0.110 0.000 2.823 146 V HA 0.636 4.754 4.120 -0.003 0.000 0.312 146 V C -0.229 175.912 176.094 0.078 0.000 1.072 146 V CA -1.303 61.054 62.300 0.094 0.000 0.937 146 V CB 2.101 33.991 31.823 0.111 0.000 1.013 146 V HN 0.228 nan 8.190 nan 0.000 0.430 147 R N 2.260 122.793 120.500 0.056 0.000 2.543 147 R HA 0.391 4.729 4.340 -0.003 0.000 0.277 147 R C 0.840 177.151 176.300 0.019 0.000 1.074 147 R CA -0.172 55.953 56.100 0.042 0.000 1.076 147 R CB 0.648 30.967 30.300 0.032 0.000 0.993 147 R HN 0.910 nan 8.270 nan 0.000 0.459 148 L N 2.275 123.510 121.223 0.021 0.000 2.191 148 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 148 L C 1.513 178.352 176.870 -0.051 0.000 1.103 148 L CA 2.060 56.890 54.840 -0.015 0.000 0.769 148 L CB -0.398 41.686 42.059 0.042 0.000 0.908 148 L HN 0.830 nan 8.230 nan 0.000 0.438 149 S N -2.474 113.215 115.700 -0.019 0.000 2.555 149 S HA -0.069 4.399 4.470 -0.003 0.000 0.230 149 S C 1.298 175.885 174.600 -0.022 0.000 0.978 149 S CA 0.849 59.036 58.200 -0.023 0.000 0.934 149 S CB -0.425 62.772 63.200 -0.005 0.000 0.766 149 S HN 0.497 nan 8.310 nan 0.000 0.533 150 D N 0.685 121.073 120.400 -0.020 0.000 2.369 150 D HA 0.305 4.942 4.640 -0.003 0.000 0.211 150 D C 0.274 176.562 176.300 -0.021 0.000 1.077 150 D CA -0.079 53.915 54.000 -0.009 0.000 0.842 150 D CB 0.171 40.977 40.800 0.009 0.000 0.947 150 D HN 0.393 nan 8.370 nan 0.000 0.509 151 L N 1.275 122.457 121.223 -0.068 0.000 2.456 151 L HA 0.242 4.580 4.340 -0.003 0.000 0.272 151 L C 0.297 177.201 176.870 0.056 0.000 1.189 151 L CA 0.391 55.175 54.840 -0.093 0.000 0.846 151 L CB 0.866 42.738 42.059 -0.310 0.000 1.111 151 L HN -0.223 nan 8.230 nan 0.000 0.475 152 I N 4.089 124.725 120.570 0.110 0.000 2.582 152 I HA 0.324 4.492 4.170 -0.003 0.000 0.292 152 I C -2.282 173.842 176.117 0.013 0.000 1.066 152 I CA -1.981 59.382 61.300 0.105 0.000 1.053 152 I CB 2.826 40.837 38.000 0.018 0.000 1.241 152 I HN 0.377 nan 8.210 nan 0.000 0.421 153 P HA 0.204 nan 4.420 nan 0.000 0.276 153 P C -0.613 176.504 177.300 -0.304 0.000 1.243 153 P CA 0.124 62.776 63.100 -0.748 0.000 0.768 153 P CB 1.232 32.321 31.700 -1.019 0.000 0.856 154 E N 0.503 120.590 120.200 -0.189 0.000 2.568 154 E HA 0.091 4.439 4.350 -0.003 0.000 0.220 154 E C 0.358 176.917 176.600 -0.068 0.000 0.869 154 E CA -0.072 56.276 56.400 -0.087 0.000 1.268 154 E CB 0.554 30.248 29.700 -0.011 0.000 1.252 154 E HN 0.368 nan 8.360 nan 0.000 0.606 155 S N 0.974 116.635 115.700 -0.065 0.000 2.634 155 S HA 0.065 4.533 4.470 -0.003 0.000 0.261 155 S C 1.126 175.649 174.600 -0.128 0.000 1.271 155 S CA -0.289 57.873 58.200 -0.064 0.000 0.985 155 S CB 0.880 64.075 63.200 -0.008 0.000 0.968 155 S HN 0.153 nan 8.310 nan 0.000 0.568 156 E N 0.192 120.287 120.200 -0.175 0.000 2.085 156 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 156 E C 0.306 176.789 176.600 -0.195 0.000 0.994 156 E CA 1.188 57.471 56.400 -0.195 0.000 0.801 156 E CB 0.168 29.716 29.700 -0.254 0.000 0.743 156 E HN 0.413 nan 8.360 nan 0.000 0.453 157 E N 0.169 120.231 120.200 -0.230 0.000 2.293 157 E HA 0.239 4.587 4.350 -0.003 0.000 0.270 157 E C -1.570 175.022 176.600 -0.013 0.000 0.879 157 E CA -0.650 55.687 56.400 -0.106 0.000 0.756 157 E CB 1.122 30.800 29.700 -0.037 0.000 1.208 157 E HN -0.047 nan 8.360 nan 0.000 0.428 158 N N 4.503 123.177 118.700 -0.043 0.000 2.410 158 N HA 0.446 5.184 4.740 -0.003 0.000 0.287 158 N C -0.753 174.813 175.510 0.094 0.000 1.044 158 N CA -0.454 52.563 53.050 -0.056 0.000 0.881 158 N CB 1.547 39.708 38.487 -0.544 0.000 1.405 158 N HN 0.388 nan 8.380 nan 0.000 0.490 159 I N 1.714 122.432 120.570 0.247 0.000 2.693 159 I HA 0.534 4.702 4.170 -0.003 0.000 0.303 159 I C -0.357 175.887 176.117 0.212 0.000 1.025 159 I CA -0.999 60.422 61.300 0.202 0.000 1.086 159 I CB 2.608 40.682 38.000 0.123 0.000 1.268 159 I HN 0.401 nan 8.210 nan 0.000 0.440 160 I N 5.705 126.322 120.570 0.079 0.000 2.468 160 I HA 0.359 4.526 4.170 -0.003 0.000 0.285 160 I C -1.217 174.887 176.117 -0.022 0.000 1.039 160 I CA -0.557 60.706 61.300 -0.063 0.000 1.074 160 I CB 1.199 39.048 38.000 -0.252 0.000 1.228 160 I HN 0.455 nan 8.210 nan 0.000 0.436 161 L N 7.103 128.354 121.223 0.046 0.000 2.313 161 L HA 0.380 4.718 4.340 -0.003 0.000 0.282 161 L C -0.615 176.334 176.870 0.131 0.000 1.092 161 L CA 0.203 55.089 54.840 0.076 0.000 0.831 161 L CB 0.519 42.626 42.059 0.080 0.000 1.159 161 L HN 0.590 nan 8.230 nan 0.000 0.442 162 D N 1.979 122.431 120.400 0.086 0.000 2.863 162 D HA 0.124 4.762 4.640 -0.003 0.000 0.245 162 D C 0.377 176.703 176.300 0.044 0.000 1.211 162 D CA -0.452 53.620 54.000 0.120 0.000 0.888 162 D CB 1.597 42.485 40.800 0.147 0.000 1.483 162 D HN 0.615 nan 8.370 nan 0.000 0.533 163 N N 1.870 120.504 118.700 -0.111 0.000 2.405 163 N HA -0.025 4.713 4.740 -0.003 0.000 0.175 163 N C 1.085 176.521 175.510 -0.123 0.000 1.051 163 N CA 0.331 53.272 53.050 -0.181 0.000 0.899 163 N CB 0.033 38.318 38.487 -0.336 0.000 1.000 163 N HN 0.127 nan 8.380 nan 0.000 0.451 164 F N 0.028 120.052 119.950 0.123 0.000 2.293 164 F HA 0.156 4.681 4.527 -0.003 0.000 0.297 164 F C 0.728 176.599 175.800 0.117 0.000 1.089 164 F CA -0.089 57.976 58.000 0.109 0.000 1.377 164 F CB -0.670 38.403 39.000 0.122 0.000 1.051 164 F HN 0.026 nan 8.300 nan 0.000 0.511 165 Y N 1.106 121.520 120.300 0.190 0.000 2.320 165 Y HA 0.225 4.773 4.550 -0.004 0.000 0.324 165 Y C 0.650 176.585 175.900 0.060 0.000 1.190 165 Y CA -1.259 56.906 58.100 0.108 0.000 1.215 165 Y CB 0.564 39.072 38.460 0.081 0.000 1.221 165 Y HN -0.054 nan 8.280 nan 0.000 0.486 166 E N 4.151 124.113 120.200 -0.396 0.000 1.979 166 E HA 0.225 4.573 4.350 -0.003 0.000 0.285 166 E C 0.074 176.700 176.600 0.043 0.000 1.188 166 E CA -0.237 56.062 56.400 -0.169 0.000 1.214 166 E CB -0.429 29.129 29.700 -0.237 0.000 1.210 166 E HN 0.918 nan 8.360 nan 0.000 0.477 167 G N 1.224 110.201 108.800 0.295 0.000 2.508 167 G HA2 0.305 4.263 3.960 -0.003 0.000 0.278 167 G HA3 0.305 4.263 3.960 -0.003 0.000 0.278 167 G C 0.188 175.165 174.900 0.129 0.000 1.389 167 G CA -0.125 45.158 45.100 0.305 0.000 1.050 167 G HN 0.333 nan 8.290 nan 0.000 0.522 168 V N -2.634 117.334 119.914 0.091 0.000 2.997 168 V HA 0.585 4.703 4.120 -0.003 0.000 0.311 168 V C 0.228 176.333 176.094 0.017 0.000 1.066 168 V CA -1.198 61.128 62.300 0.043 0.000 1.039 168 V CB 1.219 33.062 31.823 0.034 0.000 1.081 168 V HN 0.602 nan 8.190 nan 0.000 0.467 169 K N 2.369 122.766 120.400 -0.004 0.000 2.102 169 K HA 0.355 4.673 4.320 -0.003 0.000 0.244 169 K C -1.574 175.002 176.600 -0.040 0.000 1.021 169 K CA -1.271 54.998 56.287 -0.029 0.000 0.913 169 K CB 0.967 33.442 32.500 -0.041 0.000 1.062 169 K HN 0.577 nan 8.250 nan 0.000 0.485 170 P HA -0.204 nan 4.420 nan 0.000 0.216 170 P C 1.025 178.272 177.300 -0.087 0.000 1.153 170 P CA 1.532 64.578 63.100 -0.091 0.000 0.848 170 P CB 0.259 31.869 31.700 -0.150 0.000 0.787 171 K N 0.964 121.299 120.400 -0.108 0.000 2.144 171 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 171 K C 1.488 178.071 176.600 -0.028 0.000 1.047 171 K CA 2.089 58.328 56.287 -0.080 0.000 0.927 171 K CB -1.195 31.263 32.500 -0.071 0.000 0.716 171 K HN 0.012 nan 8.250 nan 0.000 0.454 172 D N -0.219 120.169 120.400 -0.020 0.000 2.312 172 D HA -0.038 4.600 4.640 -0.003 0.000 0.211 172 D C 0.351 176.658 176.300 0.011 0.000 0.964 172 D CA 0.390 54.390 54.000 -0.000 0.000 0.877 172 D CB -0.005 40.796 40.800 0.002 0.000 0.924 172 D HN 0.035 nan 8.370 nan 0.000 0.515 173 V N 1.081 121.003 119.914 0.013 0.000 3.083 173 V HA 0.012 4.130 4.120 -0.003 0.000 0.306 173 V C 0.913 177.045 176.094 0.063 0.000 1.077 173 V CA -0.762 61.561 62.300 0.039 0.000 1.073 173 V CB 1.245 33.096 31.823 0.046 0.000 1.081 173 V HN 0.077 nan 8.190 nan 0.000 0.474 174 N N 1.793 120.546 118.700 0.087 0.000 2.671 174 N HA 0.100 4.838 4.740 -0.003 0.000 0.274 174 N C 0.796 176.424 175.510 0.197 0.000 1.188 174 N CA -0.294 52.814 53.050 0.097 0.000 1.065 174 N CB 0.042 38.556 38.487 0.046 0.000 1.415 174 N HN 0.614 nan 8.380 nan 0.000 0.511 175 L N 1.429 122.756 121.223 0.173 0.000 2.633 175 L HA -0.036 4.302 4.340 -0.003 0.000 0.235 175 L C 1.190 178.217 176.870 0.263 0.000 1.163 175 L CA 0.590 55.565 54.840 0.224 0.000 0.859 175 L CB -0.088 42.049 42.059 0.130 0.000 0.973 175 L HN 0.442 nan 8.230 nan 0.000 0.451 176 E N 0.226 120.532 120.200 0.177 0.000 2.444 176 E HA 0.232 4.580 4.350 -0.003 0.000 0.191 176 E C 0.706 177.340 176.600 0.056 0.000 1.041 176 E CA -0.039 56.430 56.400 0.115 0.000 0.883 176 E CB 0.306 30.045 29.700 0.066 0.000 1.024 176 E HN 0.290 nan 8.360 nan 0.000 0.470 177 A N 1.063 123.895 122.820 0.021 0.000 2.332 177 A HA 0.250 4.568 4.320 -0.003 0.000 0.258 177 A C 1.180 178.611 177.584 -0.255 0.000 1.087 177 A CA -0.204 51.668 52.037 -0.275 0.000 0.802 177 A CB 0.787 19.346 19.000 -0.735 0.000 1.042 177 A HN -0.158 nan 8.150 nan 0.000 0.489 178 K N -0.343 119.906 120.400 -0.252 0.000 2.348 178 K HA 0.088 4.406 4.320 -0.003 0.000 0.194 178 K C 0.448 176.975 176.600 -0.122 0.000 1.052 178 K CA 1.324 57.547 56.287 -0.107 0.000 1.004 178 K CB 0.319 32.785 32.500 -0.057 0.000 0.873 178 K HN 0.916 nan 8.250 nan 0.000 0.523 179 T N -1.859 112.521 114.554 -0.290 0.000 2.893 179 T HA 0.644 4.992 4.350 -0.003 0.000 0.293 179 T C -0.896 173.600 174.700 -0.340 0.000 1.027 179 T CA -0.699 61.304 62.100 -0.161 0.000 0.988 179 T CB 1.442 70.258 68.868 -0.086 0.000 1.043 179 T HN -0.078 nan 8.240 nan 0.000 0.461 180 Y N 0.114 120.434 120.300 0.035 0.000 2.553 180 Y HA 0.660 5.208 4.550 -0.003 0.000 0.347 180 Y C 0.102 176.060 175.900 0.097 0.000 1.019 180 Y CA -0.987 57.143 58.100 0.050 0.000 1.032 180 Y CB 2.892 41.380 38.460 0.047 0.000 1.284 180 Y HN 0.759 nan 8.280 nan 0.000 0.466 181 S N 1.518 117.410 115.700 0.320 0.000 2.519 181 S HA 0.735 5.203 4.470 -0.003 0.000 0.309 181 S C -1.317 173.521 174.600 0.397 0.000 1.100 181 S CA -0.702 57.745 58.200 0.413 0.000 1.059 181 S CB 1.325 64.767 63.200 0.404 0.000 1.008 181 S HN 0.337 nan 8.310 nan 0.000 0.478 182 V N 4.013 124.158 119.914 0.385 0.000 2.482 182 V HA 0.414 4.532 4.120 -0.003 0.000 0.295 182 V C -0.701 175.535 176.094 0.237 0.000 1.026 182 V CA -0.692 61.757 62.300 0.248 0.000 0.856 182 V CB 1.822 33.721 31.823 0.127 0.000 1.001 182 V HN 0.672 nan 8.190 nan 0.000 0.424 183 V N 5.861 125.859 119.914 0.141 0.000 2.347 183 V HA 0.526 4.644 4.120 -0.003 0.000 0.280 183 V C -0.083 176.110 176.094 0.165 0.000 1.021 183 V CA -0.529 61.818 62.300 0.079 0.000 0.847 183 V CB 1.621 33.314 31.823 -0.216 0.000 0.990 183 V HN 0.586 nan 8.190 nan 0.000 0.444 184 V N 3.854 123.891 119.914 0.206 0.000 2.513 184 V HA 0.773 4.891 4.120 -0.003 0.000 0.299 184 V C 0.820 176.992 176.094 0.129 0.000 1.035 184 V CA -0.283 62.137 62.300 0.201 0.000 0.889 184 V CB 1.895 33.757 31.823 0.064 0.000 0.988 184 V HN 0.919 nan 8.190 nan 0.000 0.440 185 G N 4.017 112.714 108.800 -0.171 0.000 2.522 185 G HA2 0.651 4.609 3.960 -0.003 0.000 0.304 185 G HA3 0.651 4.609 3.960 -0.003 0.000 0.304 185 G C -2.559 172.086 174.900 -0.425 0.000 1.210 185 G CA -1.180 43.356 45.100 -0.940 0.000 0.960 185 G HN 0.562 nan 8.290 nan 0.000 0.497 186 P HA 0.236 nan 4.420 nan 0.000 0.289 186 P C 0.167 177.394 177.300 -0.122 0.000 1.299 186 P CA -0.247 62.756 63.100 -0.162 0.000 0.766 186 P CB 1.374 33.012 31.700 -0.102 0.000 1.226 187 E N 0.168 120.338 120.200 -0.050 0.000 2.086 187 E HA -0.174 4.174 4.350 -0.003 0.000 0.200 187 E C 2.189 178.781 176.600 -0.014 0.000 1.012 187 E CA 2.427 58.812 56.400 -0.025 0.000 0.812 187 E CB -1.409 28.294 29.700 0.005 0.000 0.743 187 E HN 0.709 nan 8.360 nan 0.000 0.453 188 G N -0.567 108.230 108.800 -0.005 0.000 2.471 188 G HA2 0.191 4.149 3.960 -0.003 0.000 0.219 188 G HA3 0.191 4.149 3.960 -0.003 0.000 0.219 188 G C 0.796 175.748 174.900 0.088 0.000 1.125 188 G CA 0.476 45.598 45.100 0.038 0.000 0.775 188 G HN 0.607 nan 8.290 nan 0.000 0.548 189 G N -1.345 107.442 108.800 -0.022 0.000 2.660 189 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.247 189 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.247 189 G C -0.597 174.279 174.900 -0.041 0.000 1.328 189 G CA -0.653 44.451 45.100 0.006 0.000 0.884 189 G HN 0.325 nan 8.290 nan 0.000 0.531 190 F N 1.524 121.652 119.950 0.296 0.000 2.404 190 F HA 0.603 5.128 4.527 -0.004 0.000 0.339 190 F C 1.385 177.272 175.800 0.145 0.000 1.105 190 F CA 0.075 58.181 58.000 0.177 0.000 1.087 190 F CB 1.880 40.958 39.000 0.130 0.000 1.143 190 F HN 0.741 nan 8.300 nan 0.000 0.491 191 S N 2.970 118.816 115.700 0.244 0.000 2.564 191 S HA 0.158 4.626 4.470 -0.003 0.000 0.278 191 S C 1.057 175.700 174.600 0.072 0.000 1.333 191 S CA -0.944 57.302 58.200 0.078 0.000 1.048 191 S CB 1.051 64.280 63.200 0.050 0.000 0.900 191 S HN 0.537 nan 8.310 nan 0.000 0.505 192 K N 2.432 122.825 120.400 -0.012 0.000 2.127 192 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 192 K C 2.045 178.661 176.600 0.027 0.000 1.047 192 K CA 1.689 57.984 56.287 0.012 0.000 0.927 192 K CB -0.693 31.789 32.500 -0.030 0.000 0.716 192 K HN 0.806 nan 8.250 nan 0.000 0.450 193 R N 1.825 122.333 120.500 0.014 0.000 2.064 193 R HA -0.147 4.191 4.340 -0.003 0.000 0.228 193 R C 2.343 178.645 176.300 0.004 0.000 1.144 193 R CA 1.919 58.024 56.100 0.009 0.000 0.932 193 R CB -0.190 30.113 30.300 0.005 0.000 0.833 193 R HN 0.474 nan 8.270 nan 0.000 0.429 194 E N 0.471 120.683 120.200 0.020 0.000 2.204 194 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 194 E C 1.633 178.186 176.600 -0.079 0.000 0.990 194 E CA 1.606 58.006 56.400 -0.001 0.000 0.821 194 E CB -0.135 29.601 29.700 0.059 0.000 0.750 194 E HN 0.458 nan 8.360 nan 0.000 0.477 195 S N 0.129 115.783 115.700 -0.077 0.000 2.461 195 S HA -0.165 4.303 4.470 -0.003 0.000 0.228 195 S C 2.112 176.619 174.600 -0.155 0.000 1.005 195 S CA 0.782 58.860 58.200 -0.204 0.000 0.942 195 S CB 0.003 63.119 63.200 -0.141 0.000 0.776 195 S HN 0.388 nan 8.310 nan 0.000 0.514 196 Q N 0.725 120.481 119.800 -0.074 0.000 2.119 196 Q HA -0.025 4.313 4.340 -0.003 0.000 0.201 196 Q C 1.814 177.774 176.000 -0.066 0.000 0.972 196 Q CA 1.375 57.144 55.803 -0.057 0.000 0.847 196 Q CB -0.349 28.383 28.738 -0.010 0.000 0.903 196 Q HN 0.564 nan 8.270 nan 0.000 0.433 197 I N 0.427 120.958 120.570 -0.064 0.000 2.208 197 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 197 I C 1.893 177.972 176.117 -0.063 0.000 1.097 197 I CA 0.833 62.100 61.300 -0.055 0.000 1.363 197 I CB -0.367 37.600 38.000 -0.054 0.000 1.051 197 I HN 0.290 nan 8.210 nan 0.000 0.413 198 L N 0.086 121.235 121.223 -0.125 0.000 2.005 198 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 198 L C 2.588 179.452 176.870 -0.009 0.000 1.072 198 L CA 1.752 56.517 54.840 -0.125 0.000 0.744 198 L CB -1.225 40.612 42.059 -0.371 0.000 0.895 198 L HN 0.212 nan 8.230 nan 0.000 0.433 199 R N -0.503 119.937 120.500 -0.100 0.000 2.127 199 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 199 R C 2.092 178.364 176.300 -0.047 0.000 1.134 199 R CA 1.259 57.300 56.100 -0.098 0.000 0.975 199 R CB -0.234 29.930 30.300 -0.227 0.000 0.865 199 R HN 0.511 nan 8.270 nan 0.000 0.447 200 E N 0.679 120.856 120.200 -0.038 0.000 2.072 200 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 200 E C 1.744 178.339 176.600 -0.008 0.000 0.985 200 E CA 1.035 57.422 56.400 -0.022 0.000 0.801 200 E CB 0.097 29.785 29.700 -0.019 0.000 0.750 200 E HN 0.257 nan 8.360 nan 0.000 0.452 201 K N -1.003 119.410 120.400 0.022 0.000 2.362 201 K HA -0.068 4.250 4.320 -0.003 0.000 0.200 201 K C 1.292 177.881 176.600 -0.019 0.000 1.046 201 K CA 0.796 57.102 56.287 0.032 0.000 0.952 201 K CB 0.328 32.896 32.500 0.114 0.000 0.753 201 K HN 0.298 nan 8.250 nan 0.000 0.466 202 G N 0.389 109.180 108.800 -0.016 0.000 2.480 202 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.193 202 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.193 202 G C -0.059 174.772 174.900 -0.114 0.000 1.004 202 G CA -0.724 44.317 45.100 -0.098 0.000 0.696 202 G HN 0.121 nan 8.290 nan 0.000 0.478 203 F N 2.887 122.771 119.950 -0.110 0.000 2.569 203 F HA 0.292 4.817 4.527 -0.004 0.000 0.395 203 F C 1.197 176.925 175.800 -0.120 0.000 1.028 203 F CA 0.725 58.656 58.000 -0.114 0.000 1.158 203 F CB 0.609 39.517 39.000 -0.154 0.000 1.023 203 F HN 0.038 nan 8.300 nan 0.000 0.547 204 K N 2.625 123.052 120.400 0.045 0.000 2.368 204 K HA 0.147 4.465 4.320 -0.003 0.000 0.282 204 K C 0.087 176.688 176.600 0.003 0.000 1.035 204 K CA -0.234 56.056 56.287 0.003 0.000 0.973 204 K CB 0.645 33.149 32.500 0.006 0.000 0.957 204 K HN 0.577 nan 8.250 nan 0.000 0.474 205 S N 3.617 119.280 115.700 -0.062 0.000 2.452 205 S HA 0.269 4.737 4.470 -0.003 0.000 0.284 205 S C -0.613 173.991 174.600 0.006 0.000 1.171 205 S CA -0.830 57.325 58.200 -0.075 0.000 1.064 205 S CB 0.633 63.689 63.200 -0.241 0.000 0.967 205 S HN 0.357 nan 8.310 nan 0.000 0.484 206 V N 6.744 126.670 119.914 0.019 0.000 2.483 206 V HA 0.495 4.613 4.120 -0.003 0.000 0.295 206 V C -0.056 176.061 176.094 0.038 0.000 1.035 206 V CA -0.809 61.507 62.300 0.027 0.000 0.896 206 V CB 1.646 33.474 31.823 0.008 0.000 0.986 206 V HN 0.841 nan 8.190 nan 0.000 0.447 207 L N 5.849 127.093 121.223 0.035 0.000 2.316 207 L HA 0.550 4.888 4.340 -0.003 0.000 0.280 207 L C -0.659 176.205 176.870 -0.011 0.000 1.006 207 L CA -0.437 54.418 54.840 0.025 0.000 0.836 207 L CB 1.158 43.241 42.059 0.041 0.000 1.221 207 L HN 0.557 nan 8.230 nan 0.000 0.418 208 L N 3.352 124.562 121.223 -0.022 0.000 2.439 208 L HA 0.365 4.703 4.340 -0.003 0.000 0.261 208 L C -0.177 176.662 176.870 -0.051 0.000 1.153 208 L CA -0.201 54.617 54.840 -0.037 0.000 0.808 208 L CB 1.174 43.214 42.059 -0.031 0.000 1.126 208 L HN 0.554 nan 8.230 nan 0.000 0.460 209 E N 1.460 121.621 120.200 -0.065 0.000 2.277 209 E HA 0.431 4.779 4.350 -0.003 0.000 0.266 209 E C -2.170 174.368 176.600 -0.103 0.000 0.901 209 E CA -1.326 55.011 56.400 -0.105 0.000 0.782 209 E CB 1.551 31.187 29.700 -0.105 0.000 1.228 209 E HN 0.273 nan 8.360 nan 0.000 0.424 210 P HA 0.314 nan 4.420 nan 0.000 0.289 210 P C -1.276 175.568 177.300 -0.760 0.000 1.599 210 P CA 0.019 62.837 63.100 -0.470 0.000 1.239 210 P CB 0.358 31.697 31.700 -0.603 0.000 1.581 211 Y N -1.644 118.642 120.300 -0.024 0.000 2.840 211 Y HA 0.363 4.911 4.550 -0.004 0.000 0.324 211 Y C 0.398 176.274 175.900 -0.040 0.000 1.378 211 Y CA -0.868 57.216 58.100 -0.026 0.000 1.077 211 Y CB 0.468 38.915 38.460 -0.021 0.000 1.361 211 Y HN -0.430 nan 8.280 nan 0.000 0.459 212 T N 3.349 118.000 114.554 0.161 0.000 2.817 212 T HA 0.600 4.948 4.350 -0.003 0.000 0.293 212 T C -0.432 174.286 174.700 0.031 0.000 0.964 212 T CA -0.402 61.717 62.100 0.032 0.000 1.085 212 T CB -0.138 68.727 68.868 -0.004 0.000 0.921 212 T HN 0.264 nan 8.240 nan 0.000 0.502 213 L N 2.297 123.518 121.223 -0.003 0.000 2.322 213 L HA 0.645 4.983 4.340 -0.003 0.000 0.269 213 L C 0.651 177.506 176.870 -0.025 0.000 1.012 213 L CA -1.390 53.448 54.840 -0.003 0.000 0.815 213 L CB 1.156 43.215 42.059 -0.001 0.000 1.295 213 L HN 0.398 nan 8.230 nan 0.000 0.438 214 R N -0.320 120.168 120.500 -0.021 0.000 2.774 214 R HA 0.051 4.389 4.340 -0.003 0.000 0.269 214 R C 1.433 177.715 176.300 -0.030 0.000 1.068 214 R CA 0.691 56.776 56.100 -0.025 0.000 1.180 214 R CB 0.673 30.962 30.300 -0.018 0.000 1.077 214 R HN 0.780 nan 8.270 nan 0.000 0.513 215 T N -0.078 114.454 114.554 -0.036 0.000 2.665 215 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 215 T C 1.158 175.845 174.700 -0.023 0.000 1.035 215 T CA 1.983 64.060 62.100 -0.038 0.000 1.151 215 T CB -0.144 68.694 68.868 -0.050 0.000 0.862 215 T HN 0.709 nan 8.240 nan 0.000 0.438 216 E N 0.979 121.168 120.200 -0.019 0.000 2.106 216 E HA -0.029 4.319 4.350 -0.003 0.000 0.192 216 E C 2.358 178.949 176.600 -0.015 0.000 0.984 216 E CA 1.513 57.903 56.400 -0.017 0.000 0.806 216 E CB -1.240 28.447 29.700 -0.022 0.000 0.750 216 E HN 0.617 nan 8.360 nan 0.000 0.458 217 T N -1.009 113.536 114.554 -0.015 0.000 3.035 217 T HA 0.152 4.500 4.350 -0.003 0.000 0.268 217 T C 1.715 176.409 174.700 -0.010 0.000 1.109 217 T CA 0.892 62.985 62.100 -0.012 0.000 1.119 217 T CB -0.220 68.643 68.868 -0.008 0.000 0.900 217 T HN 0.253 nan 8.240 nan 0.000 0.503 218 A N 0.549 123.361 122.820 -0.013 0.000 1.903 218 A HA 0.209 4.527 4.320 -0.003 0.000 0.213 218 A C 2.498 180.076 177.584 -0.010 0.000 1.185 218 A CA 1.143 53.173 52.037 -0.012 0.000 0.628 218 A CB -0.821 18.171 19.000 -0.014 0.000 0.830 218 A HN 0.400 nan 8.150 nan 0.000 0.446 219 V N 0.691 120.601 119.914 -0.007 0.000 2.231 219 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 219 V C 2.775 178.864 176.094 -0.009 0.000 1.054 219 V CA 2.366 64.665 62.300 -0.002 0.000 1.015 219 V CB -1.130 30.698 31.823 0.008 0.000 0.638 219 V HN 0.559 nan 8.190 nan 0.000 0.444 220 V N -2.348 117.560 119.914 -0.011 0.000 2.407 220 V HA -0.228 3.889 4.120 -0.003 0.000 0.248 220 V C 2.430 178.514 176.094 -0.016 0.000 1.055 220 V CA 2.234 64.526 62.300 -0.014 0.000 1.049 220 V CB -1.179 30.636 31.823 -0.014 0.000 0.662 220 V HN 0.470 nan 8.190 nan 0.000 0.455 221 S N 0.303 115.993 115.700 -0.017 0.000 2.369 221 S HA -0.250 4.218 4.470 -0.003 0.000 0.225 221 S C 1.942 176.519 174.600 -0.038 0.000 1.043 221 S CA 2.562 60.748 58.200 -0.023 0.000 1.074 221 S CB -0.483 62.704 63.200 -0.020 0.000 0.962 221 S HN 0.658 nan 8.310 nan 0.000 0.433 222 I N 0.590 121.134 120.570 -0.042 0.000 2.333 222 I HA -0.082 4.086 4.170 -0.003 0.000 0.246 222 I C 2.032 178.101 176.117 -0.078 0.000 1.106 222 I CA 0.834 62.094 61.300 -0.067 0.000 1.411 222 I CB -0.145 37.821 38.000 -0.057 0.000 1.082 222 I HN 0.172 nan 8.210 nan 0.000 0.420 223 V N 0.309 120.190 119.914 -0.055 0.000 2.324 223 V HA -0.343 3.775 4.120 -0.003 0.000 0.250 223 V C 2.621 178.692 176.094 -0.038 0.000 1.060 223 V CA 2.210 64.477 62.300 -0.054 0.000 1.042 223 V CB -0.955 30.852 31.823 -0.026 0.000 0.650 223 V HN 0.567 nan 8.190 nan 0.000 0.450 224 S N -0.168 115.520 115.700 -0.019 0.000 2.359 224 S HA -0.199 4.269 4.470 -0.003 0.000 0.223 224 S C 1.970 176.593 174.600 0.039 0.000 1.039 224 S CA 1.947 60.154 58.200 0.012 0.000 1.042 224 S CB -0.300 62.907 63.200 0.012 0.000 0.915 224 S HN 0.435 nan 8.310 nan 0.000 0.439 225 I N 1.650 122.204 120.570 -0.026 0.000 2.208 225 I HA -0.137 4.031 4.170 -0.003 0.000 0.245 225 I C 2.237 178.318 176.117 -0.060 0.000 1.097 225 I CA 1.305 62.543 61.300 -0.104 0.000 1.363 225 I CB -1.285 36.571 38.000 -0.239 0.000 1.051 225 I HN 0.386 nan 8.210 nan 0.000 0.413 226 L N -0.779 120.370 121.223 -0.123 0.000 2.478 226 L HA -0.115 4.223 4.340 -0.003 0.000 0.223 226 L C 2.295 179.114 176.870 -0.086 0.000 1.140 226 L CA 0.669 55.378 54.840 -0.219 0.000 0.842 226 L CB -0.305 41.468 42.059 -0.476 0.000 0.953 226 L HN 0.249 nan 8.230 nan 0.000 0.452 227 M N -0.837 118.768 119.600 0.009 0.000 2.567 227 M HA 0.092 4.570 4.480 -0.003 0.000 0.261 227 M C 1.420 177.770 176.300 0.083 0.000 1.180 227 M CA 1.138 56.463 55.300 0.042 0.000 1.143 227 M CB 0.204 32.817 32.600 0.021 0.000 1.319 227 M HN 0.019 nan 8.290 nan 0.000 0.490 228 N N -0.547 118.248 118.700 0.159 0.000 2.322 228 N HA 0.120 4.858 4.740 -0.003 0.000 0.194 228 N C -0.829 174.676 175.510 -0.009 0.000 1.126 228 N CA 0.383 53.497 53.050 0.106 0.000 0.845 228 N CB 0.517 39.092 38.487 0.146 0.000 0.976 228 N HN 0.185 nan 8.380 nan 0.000 0.475 229 F N 0.000 119.942 119.950 -0.013 0.000 2.286 229 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 229 F CA 0.000 58.001 58.000 0.001 0.000 1.383 229 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574