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 3mzl_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEL IHDAVLDYYG KRLATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVLI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPLLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXXSR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY LASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.027 0.000 1.182 2 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 V N 5.526 125.423 119.914 -0.029 0.000 2.407 3 V HA 0.547 4.667 4.120 0.000 0.000 0.291 3 V C -0.231 175.792 176.094 -0.117 0.000 1.018 3 V CA -0.384 61.875 62.300 -0.069 0.000 0.842 3 V CB 1.989 33.783 31.823 -0.048 0.000 0.996 3 V HN 0.710 nan 8.190 nan 0.000 0.426 4 I N 5.038 125.450 120.570 -0.264 0.000 2.268 4 I HA 0.494 4.664 4.170 0.000 0.000 0.290 4 I C 0.902 176.790 176.117 -0.381 0.000 1.125 4 I CA 0.273 61.242 61.300 -0.552 0.000 1.236 4 I CB 0.926 38.360 38.000 -0.943 0.000 1.469 4 I HN 0.626 nan 8.210 nan 0.000 0.512 5 A N 4.625 127.316 122.820 -0.214 0.000 2.371 5 A HA 0.333 4.653 4.320 0.000 0.000 0.257 5 A C 0.912 178.421 177.584 -0.125 0.000 1.089 5 A CA -0.283 51.675 52.037 -0.132 0.000 0.794 5 A CB 0.026 18.988 19.000 -0.064 0.000 1.029 5 A HN 0.792 nan 8.150 nan 0.000 0.488 6 N N -0.163 118.482 118.700 -0.092 0.000 2.705 6 N HA -0.245 4.495 4.740 0.000 0.000 0.255 6 N C 0.980 176.444 175.510 -0.077 0.000 1.008 6 N CA 0.704 53.717 53.050 -0.062 0.000 0.742 6 N CB -0.898 37.567 38.487 -0.036 0.000 0.906 6 N HN 0.914 nan 8.380 nan 0.000 0.541 7 A N 0.035 122.785 122.820 -0.117 0.000 1.929 7 A HA -0.056 4.264 4.320 0.000 0.000 0.216 7 A C 0.809 178.272 177.584 -0.202 0.000 1.176 7 A CA 1.110 53.071 52.037 -0.126 0.000 0.628 7 A CB 0.100 18.984 19.000 -0.193 0.000 0.816 7 A HN 0.542 nan 8.150 nan 0.000 0.444 8 H N -1.765 117.295 119.070 -0.016 0.000 2.670 8 H HA 0.283 4.839 4.556 0.000 0.000 0.361 8 H C -0.211 175.087 175.328 -0.050 0.000 1.169 8 H CA -0.747 55.281 56.048 -0.034 0.000 1.198 8 H CB 1.362 31.085 29.762 -0.065 0.000 1.700 8 H HN 0.228 nan 8.280 nan 0.000 0.542 9 N N 0.656 119.401 118.700 0.075 0.000 2.353 9 N HA -0.014 4.726 4.740 0.000 0.000 0.185 9 N C 0.063 175.574 175.510 0.000 0.000 1.098 9 N CA 0.408 53.470 53.050 0.020 0.000 0.872 9 N CB 0.890 39.380 38.487 0.005 0.000 0.970 9 N HN 0.573 nan 8.380 nan 0.000 0.467 10 E N 0.084 120.282 120.200 -0.003 0.000 2.316 10 E HA 0.209 4.559 4.350 0.000 0.000 0.258 10 E C -0.318 176.207 176.600 -0.125 0.000 0.952 10 E CA -1.084 55.276 56.400 -0.067 0.000 0.818 10 E CB 1.523 31.168 29.700 -0.090 0.000 1.260 10 E HN -0.085 nan 8.360 nan 0.000 0.416 11 L N 1.374 122.489 121.223 -0.180 0.000 2.499 11 L HA 0.124 4.465 4.340 0.000 0.000 0.273 11 L C -0.364 176.192 176.870 -0.525 0.000 1.195 11 L CA 0.493 55.169 54.840 -0.273 0.000 0.882 11 L CB -0.033 41.891 42.059 -0.225 0.000 1.133 11 L HN 0.346 nan 8.230 nan 0.000 0.483 12 I N 5.587 125.895 120.570 -0.437 0.000 2.440 12 I HA 0.176 4.346 4.170 0.000 0.000 0.294 12 I C 0.607 176.436 176.117 -0.480 0.000 0.995 12 I CA -0.487 60.529 61.300 -0.472 0.000 1.306 12 I CB 0.925 38.796 38.000 -0.216 0.000 1.407 12 I HN 0.688 nan 8.210 nan 0.000 0.501 13 H N 2.009 121.014 119.070 -0.108 0.000 2.681 13 H HA 0.286 4.842 4.556 0.000 0.000 0.268 13 H C -0.505 174.822 175.328 -0.001 0.000 0.967 13 H CA 0.184 56.213 56.048 -0.032 0.000 1.233 13 H CB 0.771 30.567 29.762 0.055 0.000 1.445 13 H HN 0.502 nan 8.280 nan 0.000 0.494 14 D N -0.226 120.226 120.400 0.087 0.000 2.927 14 D HA 0.502 5.142 4.640 0.000 0.000 0.219 14 D C -1.324 175.022 176.300 0.078 0.000 1.248 14 D CA -0.498 53.557 54.000 0.091 0.000 0.861 14 D CB 1.977 42.850 40.800 0.121 0.000 1.677 14 D HN 0.157 nan 8.370 nan 0.000 0.511 15 A N 2.411 125.289 122.820 0.096 0.000 2.411 15 A HA 0.647 4.967 4.320 0.000 0.000 0.285 15 A C -1.391 176.289 177.584 0.160 0.000 1.129 15 A CA -0.517 51.591 52.037 0.119 0.000 0.736 15 A CB 0.953 19.998 19.000 0.074 0.000 1.186 15 A HN 0.295 nan 8.150 nan 0.000 0.445 16 V N 3.664 123.721 119.914 0.237 0.000 2.588 16 V HA 0.445 4.565 4.120 0.000 0.000 0.304 16 V C -0.064 176.271 176.094 0.401 0.000 1.042 16 V CA -0.504 61.981 62.300 0.308 0.000 0.877 16 V CB 1.662 33.705 31.823 0.366 0.000 0.996 16 V HN 0.835 nan 8.190 nan 0.000 0.425 17 L N 3.967 125.336 121.223 0.244 0.000 2.399 17 L HA 0.448 4.789 4.340 0.000 0.000 0.266 17 L C 0.509 177.310 176.870 -0.115 0.000 1.114 17 L CA -0.545 54.347 54.840 0.086 0.000 0.804 17 L CB 1.184 43.264 42.059 0.034 0.000 1.146 17 L HN 0.841 nan 8.230 nan 0.000 0.451 18 D N 0.419 120.460 120.400 -0.598 0.000 2.393 18 D HA -0.154 4.486 4.640 0.000 0.000 0.246 18 D C 0.896 177.040 176.300 -0.261 0.000 1.275 18 D CA -0.148 53.337 54.000 -0.858 0.000 0.979 18 D CB 0.288 40.307 40.800 -1.302 0.000 1.101 18 D HN 0.543 nan 8.370 nan 0.000 0.505 19 Y N -0.316 119.777 120.300 -0.344 0.000 2.298 19 Y HA -0.275 4.276 4.550 0.000 0.000 0.287 19 Y C 1.234 176.869 175.900 -0.442 0.000 1.164 19 Y CA 1.555 59.425 58.100 -0.383 0.000 1.229 19 Y CB -0.275 37.835 38.460 -0.582 0.000 0.977 19 Y HN 0.379 nan 8.280 nan 0.000 0.538 20 Y N -0.998 119.184 120.300 -0.196 0.000 2.478 20 Y HA 0.282 4.832 4.550 0.000 0.000 0.261 20 Y C 1.981 177.774 175.900 -0.179 0.000 1.127 20 Y CA 0.293 58.261 58.100 -0.220 0.000 1.288 20 Y CB 0.105 38.487 38.460 -0.130 0.000 1.084 20 Y HN 0.091 nan 8.280 nan 0.000 0.530 21 G N 0.808 109.581 108.800 -0.045 0.000 2.147 21 G HA2 -0.348 3.613 3.960 0.000 0.000 0.244 21 G HA3 -0.348 3.613 3.960 0.000 0.000 0.244 21 G C 1.009 175.899 174.900 -0.017 0.000 1.005 21 G CA 0.867 45.945 45.100 -0.037 0.000 0.713 21 G HN 0.442 nan 8.290 nan 0.000 0.515 22 K N -0.926 119.460 120.400 -0.023 0.000 2.424 22 K HA 0.230 4.550 4.320 0.000 0.000 0.198 22 K C 1.238 177.825 176.600 -0.021 0.000 1.190 22 K CA -0.273 56.004 56.287 -0.017 0.000 0.935 22 K CB 0.484 32.968 32.500 -0.027 0.000 1.087 22 K HN 0.275 nan 8.250 nan 0.000 0.524 23 R N 1.319 121.760 120.500 -0.098 0.000 2.407 23 R HA 0.315 4.655 4.340 0.000 0.000 0.303 23 R C -1.530 174.785 176.300 0.025 0.000 0.981 23 R CA -0.537 55.528 56.100 -0.060 0.000 0.905 23 R CB 1.100 31.280 30.300 -0.199 0.000 1.099 23 R HN 0.014 nan 8.270 nan 0.000 0.459 24 L N 3.432 124.812 121.223 0.263 0.000 2.349 24 L HA 0.611 4.951 4.340 0.000 0.000 0.278 24 L C -1.297 175.870 176.870 0.495 0.000 0.996 24 L CA -0.134 54.929 54.840 0.372 0.000 0.825 24 L CB 1.781 44.008 42.059 0.280 0.000 1.243 24 L HN 0.741 nan 8.230 nan 0.000 0.412 25 A N 3.189 126.341 122.820 0.554 0.000 2.271 25 A HA 0.752 5.072 4.320 0.000 0.000 0.317 25 A C -0.155 177.553 177.584 0.207 0.000 1.245 25 A CA -0.009 52.191 52.037 0.272 0.000 0.857 25 A CB 0.497 19.519 19.000 0.038 0.000 1.175 25 A HN 0.761 nan 8.150 nan 0.000 0.512 26 T N -0.808 113.858 114.554 0.186 0.000 2.863 26 T HA 0.670 5.020 4.350 0.000 0.000 0.285 26 T C -0.247 174.518 174.700 0.108 0.000 1.009 26 T CA -0.481 61.741 62.100 0.204 0.000 0.989 26 T CB 0.717 69.815 68.868 0.383 0.000 1.004 26 T HN 1.563 nan 8.240 nan 0.000 0.455 27 C N 1.078 120.339 119.300 -0.064 0.000 2.898 27 C HA 1.010 5.470 4.460 0.000 0.000 0.304 27 C C -0.032 174.715 174.990 -0.405 0.000 1.237 27 C CA -0.309 58.577 59.018 -0.219 0.000 1.529 27 C CB 0.942 28.618 27.740 -0.108 0.000 2.021 27 C HN 1.429 nan 8.230 nan 0.000 0.474 28 S N 0.690 116.096 115.700 -0.491 0.000 2.752 28 S HA 0.552 5.022 4.470 0.000 0.000 0.284 28 S C 0.332 174.757 174.600 -0.292 0.000 1.189 28 S CA 0.154 58.047 58.200 -0.512 0.000 0.835 28 S CB 0.935 63.673 63.200 -0.770 0.000 1.192 28 S HN 0.996 nan 8.310 nan 0.000 0.506 29 S N 1.148 116.691 115.700 -0.262 0.000 2.547 29 S HA -0.023 4.448 4.470 0.000 0.000 0.235 29 S C 0.861 175.377 174.600 -0.141 0.000 0.980 29 S CA 1.176 59.289 58.200 -0.145 0.000 0.941 29 S CB -0.742 62.415 63.200 -0.071 0.000 0.763 29 S HN 0.819 nan 8.310 nan 0.000 0.532 30 D N 0.950 121.270 120.400 -0.134 0.000 2.324 30 D HA 0.024 4.665 4.640 0.000 0.000 0.235 30 D C 0.359 176.628 176.300 -0.053 0.000 1.095 30 D CA 0.007 53.970 54.000 -0.063 0.000 0.871 30 D CB -0.529 40.273 40.800 0.003 0.000 0.906 30 D HN 0.223 nan 8.370 nan 0.000 0.522 31 K N -1.454 118.890 120.400 -0.093 0.000 3.407 31 K HA -0.177 4.143 4.320 0.000 0.000 0.312 31 K C -0.038 176.569 176.600 0.012 0.000 1.302 31 K CA 1.397 57.656 56.287 -0.048 0.000 0.931 31 K CB -2.469 30.031 32.500 0.000 0.000 1.257 31 K HN 0.587 nan 8.250 nan 0.000 0.454 32 T N -1.885 112.652 114.554 -0.028 0.000 2.924 32 T HA 0.748 5.098 4.350 0.000 0.000 0.291 32 T C -0.019 174.650 174.700 -0.051 0.000 1.045 32 T CA -1.198 60.889 62.100 -0.021 0.000 1.015 32 T CB 1.966 70.829 68.868 -0.008 0.000 1.103 32 T HN 0.065 nan 8.240 nan 0.000 0.496 33 I N 1.307 121.779 120.570 -0.164 0.000 2.460 33 I HA 0.518 4.688 4.170 0.000 0.000 0.298 33 I C 0.103 176.056 176.117 -0.273 0.000 0.989 33 I CA -0.919 60.243 61.300 -0.230 0.000 1.173 33 I CB 1.517 39.227 38.000 -0.484 0.000 1.338 33 I HN 0.722 nan 8.210 nan 0.000 0.456 34 K N 5.315 125.599 120.400 -0.195 0.000 2.324 34 K HA 0.645 4.965 4.320 0.000 0.000 0.253 34 K C -1.141 175.107 176.600 -0.587 0.000 0.932 34 K CA -0.728 55.281 56.287 -0.463 0.000 0.799 34 K CB 2.737 34.925 32.500 -0.519 0.000 1.154 34 K HN 0.351 nan 8.250 nan 0.000 0.425 35 I N 3.481 123.571 120.570 -0.801 0.000 2.378 35 I HA 0.410 4.581 4.170 0.000 0.000 0.291 35 I C -0.597 175.137 176.117 -0.637 0.000 0.992 35 I CA -0.596 60.366 61.300 -0.563 0.000 1.154 35 I CB 0.539 38.173 38.000 -0.611 0.000 1.315 35 I HN 0.477 nan 8.210 nan 0.000 0.448 36 F N 3.238 123.202 119.950 0.023 0.000 2.532 36 F HA 0.421 4.948 4.527 0.000 0.000 0.321 36 F C 0.785 176.631 175.800 0.077 0.000 1.089 36 F CA -0.830 57.196 58.000 0.044 0.000 0.926 36 F CB 1.664 40.682 39.000 0.030 0.000 1.168 36 F HN 0.320 nan 8.300 nan 0.000 0.459 37 E N 2.077 122.426 120.200 0.249 0.000 2.259 37 E HA 0.447 4.797 4.350 0.000 0.000 0.281 37 E C -1.034 175.664 176.600 0.164 0.000 1.027 37 E CA -0.310 56.188 56.400 0.163 0.000 0.838 37 E CB 2.128 31.895 29.700 0.111 0.000 1.066 37 E HN 0.302 nan 8.360 nan 0.000 0.401 38 V N 3.758 123.736 119.914 0.108 0.000 2.487 38 V HA 0.259 4.379 4.120 0.000 0.000 0.298 38 V C 0.571 176.690 176.094 0.042 0.000 1.028 38 V CA -0.598 61.752 62.300 0.083 0.000 0.860 38 V CB 1.875 33.738 31.823 0.067 0.000 0.991 38 V HN 0.611 nan 8.190 nan 0.000 0.427 39 E N 2.697 122.917 120.200 0.034 0.000 3.658 39 E HA 0.368 4.718 4.350 0.000 0.000 0.302 39 E C 1.378 177.984 176.600 0.010 0.000 0.845 39 E CA 0.576 56.984 56.400 0.013 0.000 1.239 39 E CB 0.194 29.897 29.700 0.006 0.000 2.708 39 E HN 0.665 nan 8.360 nan 0.000 0.533 40 G N 0.892 109.695 108.800 0.005 0.000 2.586 40 G HA2 -0.094 3.866 3.960 0.000 0.000 0.199 40 G HA3 -0.094 3.866 3.960 0.000 0.000 0.199 40 G C 0.570 175.475 174.900 0.009 0.000 1.614 40 G CA 0.140 45.242 45.100 0.003 0.000 0.921 40 G HN 0.177 nan 8.290 nan 0.000 0.428 41 E N 0.563 120.767 120.200 0.006 0.000 2.609 41 E HA 0.207 4.557 4.350 0.000 0.000 0.208 41 E C -0.370 176.242 176.600 0.019 0.000 1.013 41 E CA -0.162 56.247 56.400 0.014 0.000 1.093 41 E CB 0.594 30.298 29.700 0.006 0.000 1.129 41 E HN 0.403 nan 8.360 nan 0.000 0.450 42 T N -1.257 113.306 114.554 0.014 0.000 2.887 42 T HA 0.421 4.771 4.350 0.000 0.000 0.288 42 T C -0.359 174.359 174.700 0.031 0.000 1.021 42 T CA -0.981 61.100 62.100 -0.031 0.000 1.000 42 T CB 1.855 70.688 68.868 -0.058 0.000 1.034 42 T HN 0.162 nan 8.240 nan 0.000 0.467 43 H N 0.242 119.311 119.070 -0.001 0.000 2.894 43 H HA 0.711 5.267 4.556 0.000 0.000 0.368 43 H C -1.470 173.908 175.328 0.082 0.000 1.181 43 H CA -1.088 54.979 56.048 0.032 0.000 1.146 43 H CB 2.302 32.040 29.762 -0.041 0.000 1.839 43 H HN 0.797 nan 8.280 nan 0.000 0.557 44 K N 2.311 122.884 120.400 0.289 0.000 2.581 44 K HA 0.199 4.519 4.320 0.000 0.000 0.249 44 K C -1.492 175.273 176.600 0.274 0.000 0.966 44 K CA -0.883 55.528 56.287 0.206 0.000 0.811 44 K CB 2.411 34.968 32.500 0.094 0.000 1.223 44 K HN 0.428 nan 8.250 nan 0.000 0.438 45 L N 6.926 128.284 121.223 0.225 0.000 2.456 45 L HA 0.097 4.437 4.340 0.000 0.000 0.277 45 L C 0.834 177.632 176.870 -0.120 0.000 1.124 45 L CA 0.174 54.983 54.840 -0.052 0.000 0.880 45 L CB 0.196 42.232 42.059 -0.038 0.000 1.192 45 L HN 0.722 nan 8.230 nan 0.000 0.463 46 I N 2.533 122.982 120.570 -0.202 0.000 2.235 46 I HA 0.112 4.283 4.170 0.000 0.000 0.241 46 I C 0.699 176.719 176.117 -0.161 0.000 1.085 46 I CA 0.851 62.084 61.300 -0.111 0.000 1.378 46 I CB -0.786 37.191 38.000 -0.038 0.000 1.076 46 I HN 0.615 nan 8.210 nan 0.000 0.415 47 D N -0.839 119.360 120.400 -0.336 0.000 2.648 47 D HA 0.210 4.850 4.640 0.000 0.000 0.244 47 D C -1.225 174.814 176.300 -0.434 0.000 1.244 47 D CA -0.143 53.664 54.000 -0.322 0.000 0.772 47 D CB 2.367 42.998 40.800 -0.282 0.000 1.379 47 D HN -0.191 nan 8.370 nan 0.000 0.428 48 T N 1.950 116.312 114.554 -0.320 0.000 2.770 48 T HA 0.464 4.814 4.350 0.000 0.000 0.297 48 T C 0.103 174.620 174.700 -0.305 0.000 0.997 48 T CA -0.414 61.497 62.100 -0.314 0.000 0.949 48 T CB 0.370 69.112 68.868 -0.210 0.000 0.941 48 T HN 0.112 nan 8.240 nan 0.000 0.457 49 L N 4.000 124.952 121.223 -0.452 0.000 2.290 49 L HA 0.465 4.805 4.340 0.000 0.000 0.284 49 L C 0.651 177.304 176.870 -0.362 0.000 1.078 49 L CA -0.428 54.071 54.840 -0.568 0.000 0.815 49 L CB 0.713 42.018 42.059 -1.256 0.000 1.162 49 L HN 0.579 nan 8.230 nan 0.000 0.435 50 T N 0.845 115.324 114.554 -0.124 0.000 2.932 50 T HA 0.738 5.088 4.350 0.000 0.000 0.289 50 T C 0.725 175.546 174.700 0.202 0.000 1.039 50 T CA 0.102 62.221 62.100 0.032 0.000 1.024 50 T CB 2.052 70.934 68.868 0.024 0.000 1.090 50 T HN 0.861 nan 8.240 nan 0.000 0.496 51 G N 0.129 109.024 108.800 0.159 0.000 3.511 51 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 51 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 51 G C -0.145 174.778 174.900 0.038 0.000 1.001 51 G CA -0.595 44.571 45.100 0.110 0.000 0.877 51 G HN 0.722 nan 8.290 nan 0.000 0.450 52 H N 1.489 120.648 119.070 0.148 0.000 2.886 52 H HA 0.288 4.844 4.556 0.000 0.000 0.329 52 H C 0.500 175.850 175.328 0.036 0.000 1.044 52 H CA 0.689 56.785 56.048 0.080 0.000 1.456 52 H CB 1.121 30.918 29.762 0.058 0.000 1.464 52 H HN 0.451 nan 8.280 nan 0.000 0.573 53 E N 1.720 122.022 120.200 0.169 0.000 2.394 53 E HA 0.265 4.615 4.350 0.000 0.000 0.191 53 E C 0.664 177.314 176.600 0.084 0.000 1.044 53 E CA -0.315 56.144 56.400 0.099 0.000 0.939 53 E CB 0.726 30.474 29.700 0.080 0.000 1.089 53 E HN 0.767 nan 8.360 nan 0.000 0.456 54 G N 0.881 109.718 108.800 0.061 0.000 2.441 54 G HA2 0.211 4.171 3.960 0.000 0.000 0.294 54 G HA3 0.211 4.171 3.960 0.000 0.000 0.294 54 G C -3.100 171.683 174.900 -0.196 0.000 1.393 54 G CA -1.239 43.852 45.100 -0.015 0.000 0.796 54 G HN -0.254 nan 8.290 nan 0.000 0.494 55 P HA 0.232 nan 4.420 nan 0.000 0.261 55 P C 0.146 176.817 177.300 -1.049 0.000 1.183 55 P CA -0.100 62.573 63.100 -0.711 0.000 0.761 55 P CB 0.729 31.803 31.700 -1.043 0.000 0.785 56 V N 4.791 124.274 119.914 -0.720 0.000 2.455 56 V HA 0.070 4.190 4.120 0.000 0.000 0.273 56 V C 0.869 176.659 176.094 -0.506 0.000 1.045 56 V CA 0.205 62.121 62.300 -0.640 0.000 0.976 56 V CB 0.376 31.979 31.823 -0.368 0.000 0.993 56 V HN 0.716 nan 8.190 nan 0.000 0.475 57 W N 3.293 124.515 121.300 -0.130 0.000 2.580 57 W HA 0.276 4.937 4.660 0.000 0.000 0.287 57 W C 1.170 177.666 176.519 -0.037 0.000 1.175 57 W CA -0.338 56.936 57.345 -0.119 0.000 1.409 57 W CB 0.334 29.713 29.460 -0.134 0.000 1.101 57 W HN 0.393 nan 8.180 nan 0.000 0.558 58 R N -0.198 120.414 120.500 0.188 0.000 2.764 58 R HA 0.515 4.855 4.340 0.000 0.000 0.270 58 R C -1.077 175.286 176.300 0.105 0.000 1.014 58 R CA -0.740 55.444 56.100 0.141 0.000 0.904 58 R CB 2.437 32.819 30.300 0.137 0.000 1.236 58 R HN -0.219 nan 8.270 nan 0.000 0.466 59 V N -2.001 117.977 119.914 0.107 0.000 3.102 59 V HA 0.736 4.856 4.120 0.000 0.000 0.312 59 V C -1.287 174.890 176.094 0.138 0.000 1.135 59 V CA -0.788 61.569 62.300 0.095 0.000 1.022 59 V CB 2.394 34.226 31.823 0.015 0.000 1.056 59 V HN 0.780 nan 8.190 nan 0.000 0.436 60 D N 0.710 121.208 120.400 0.163 0.000 2.990 60 D HA 0.492 5.132 4.640 0.000 0.000 0.227 60 D C -1.547 175.001 176.300 0.414 0.000 1.249 60 D CA -0.139 54.050 54.000 0.315 0.000 0.891 60 D CB 1.720 42.727 40.800 0.345 0.000 1.647 60 D HN 0.668 nan 8.370 nan 0.000 0.530 61 W N 2.692 124.231 121.300 0.398 0.000 2.261 61 W HA 0.613 5.273 4.660 0.000 0.000 0.323 61 W C 0.747 177.354 176.519 0.146 0.000 1.243 61 W CA -0.497 57.021 57.345 0.287 0.000 1.210 61 W CB 1.056 30.643 29.460 0.212 0.000 1.149 61 W HN 0.424 nan 8.180 nan 0.000 0.562 62 A N 2.704 125.493 122.820 -0.052 0.000 2.259 62 A HA 0.205 4.526 4.320 0.000 0.000 0.278 62 A C -0.181 177.370 177.584 -0.056 0.000 1.107 62 A CA -0.481 51.206 52.037 -0.584 0.000 0.828 62 A CB 0.087 18.345 19.000 -1.237 0.000 1.111 62 A HN 0.709 nan 8.150 nan 0.000 0.498 63 H N 0.173 119.195 119.070 -0.079 0.000 2.790 63 H HA 0.108 4.664 4.556 0.000 0.000 0.358 63 H C -1.722 173.455 175.328 -0.252 0.000 1.103 63 H CA -1.085 54.832 56.048 -0.219 0.000 1.426 63 H CB 1.098 30.731 29.762 -0.215 0.000 1.424 63 H HN 0.213 nan 8.280 nan 0.000 0.599 64 P HA -0.156 nan 4.420 nan 0.000 0.221 64 P C 1.202 178.348 177.300 -0.257 0.000 1.145 64 P CA 1.734 64.588 63.100 -0.410 0.000 0.795 64 P CB 0.052 31.458 31.700 -0.489 0.000 0.775 65 K N -0.905 119.348 120.400 -0.246 0.000 2.288 65 K HA -0.060 4.260 4.320 0.000 0.000 0.201 65 K C 1.280 177.633 176.600 -0.412 0.000 1.048 65 K CA 1.235 57.322 56.287 -0.333 0.000 0.956 65 K CB -0.808 31.427 32.500 -0.442 0.000 0.746 65 K HN 0.131 nan 8.250 nan 0.000 0.461 66 F N 0.937 120.846 119.950 -0.068 0.000 2.569 66 F HA 0.275 4.803 4.527 0.000 0.000 0.295 66 F C 1.462 177.197 175.800 -0.108 0.000 1.115 66 F CA 0.374 58.313 58.000 -0.100 0.000 1.450 66 F CB 0.747 39.645 39.000 -0.170 0.000 1.107 66 F HN 0.366 nan 8.300 nan 0.000 0.563 67 G N -0.409 108.408 108.800 0.029 0.000 2.291 67 G HA2 0.026 3.987 3.960 0.000 0.000 0.249 67 G HA3 0.026 3.987 3.960 0.000 0.000 0.249 67 G C -0.844 174.057 174.900 0.001 0.000 1.340 67 G CA -0.573 44.520 45.100 -0.011 0.000 1.017 67 G HN -0.202 nan 8.290 nan 0.000 0.470 68 T N 1.418 115.964 114.554 -0.013 0.000 3.375 68 T HA 0.576 4.926 4.350 0.000 0.000 0.363 68 T C -0.150 174.573 174.700 0.039 0.000 1.837 68 T CA 0.089 62.237 62.100 0.080 0.000 1.445 68 T CB -0.202 68.689 68.868 0.038 0.000 1.089 68 T HN 0.476 nan 8.240 nan 0.000 0.722 69 I N 2.220 122.826 120.570 0.059 0.000 2.437 69 I HA 0.564 4.734 4.170 0.000 0.000 0.298 69 I C -0.438 175.750 176.117 0.117 0.000 0.984 69 I CA -0.866 60.448 61.300 0.023 0.000 1.214 69 I CB 1.623 39.537 38.000 -0.143 0.000 1.365 69 I HN 0.270 nan 8.210 nan 0.000 0.469 70 L N 5.716 127.086 121.223 0.246 0.000 2.381 70 L HA 0.897 5.237 4.340 0.000 0.000 0.268 70 L C -0.788 176.360 176.870 0.464 0.000 0.997 70 L CA -0.294 54.677 54.840 0.219 0.000 0.818 70 L CB 1.816 43.822 42.059 -0.089 0.000 1.310 70 L HN 0.683 nan 8.230 nan 0.000 0.416 71 A N 2.583 125.676 122.820 0.454 0.000 2.318 71 A HA 0.798 5.118 4.320 0.000 0.000 0.317 71 A C -0.649 177.072 177.584 0.227 0.000 1.159 71 A CA -0.107 52.075 52.037 0.242 0.000 0.799 71 A CB 1.080 20.034 19.000 -0.077 0.000 1.194 71 A HN 0.773 nan 8.150 nan 0.000 0.479 72 S N 0.470 116.361 115.700 0.319 0.000 2.607 72 S HA 0.809 5.279 4.470 0.000 0.000 0.303 72 S C -0.166 174.602 174.600 0.281 0.000 1.086 72 S CA -0.272 58.130 58.200 0.336 0.000 0.995 72 S CB 1.058 64.598 63.200 0.566 0.000 1.084 72 S HN 1.869 nan 8.310 nan 0.000 0.507 73 C N 0.014 119.399 119.300 0.142 0.000 2.797 73 C HA 0.954 5.414 4.460 0.000 0.000 0.306 73 C C -0.156 174.776 174.990 -0.097 0.000 1.207 73 C CA -0.544 58.532 59.018 0.098 0.000 1.507 73 C CB 0.815 28.623 27.740 0.114 0.000 2.028 73 C HN 0.997 nan 8.230 nan 0.000 0.475 74 S N -0.443 115.215 115.700 -0.070 0.000 2.661 74 S HA 0.521 4.992 4.470 0.000 0.000 0.285 74 S C -0.069 174.616 174.600 0.141 0.000 1.138 74 S CA -0.397 57.671 58.200 -0.220 0.000 0.855 74 S CB 1.220 64.151 63.200 -0.448 0.000 1.136 74 S HN 1.032 nan 8.310 nan 0.000 0.484 75 Y N 1.854 122.156 120.300 0.003 0.000 2.333 75 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 75 Y C 1.949 177.920 175.900 0.118 0.000 1.144 75 Y CA 2.720 61.001 58.100 0.302 0.000 1.228 75 Y CB -0.151 38.474 38.460 0.274 0.000 0.985 75 Y HN 0.835 nan 8.280 nan 0.000 0.542 76 D N -0.972 119.506 120.400 0.130 0.000 2.309 76 D HA -0.064 4.577 4.640 0.000 0.000 0.212 76 D C 1.857 178.168 176.300 0.018 0.000 0.968 76 D CA 1.289 55.337 54.000 0.080 0.000 0.882 76 D CB -0.730 40.150 40.800 0.133 0.000 0.918 76 D HN 0.452 nan 8.370 nan 0.000 0.503 77 G N -0.361 108.453 108.800 0.024 0.000 2.157 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 77 G C 0.066 175.001 174.900 0.058 0.000 0.982 77 G CA 0.181 45.289 45.100 0.014 0.000 0.650 77 G HN 0.523 nan 8.290 nan 0.000 0.527 78 K N -0.168 120.294 120.400 0.103 0.000 2.156 78 K HA 0.683 5.003 4.320 0.000 0.000 0.254 78 K C -0.430 176.286 176.600 0.193 0.000 0.950 78 K CA -0.852 55.499 56.287 0.107 0.000 0.849 78 K CB 2.828 35.371 32.500 0.073 0.000 1.100 78 K HN 0.014 nan 8.250 nan 0.000 0.434 79 V N 4.415 124.430 119.914 0.169 0.000 2.357 79 V HA 0.315 4.435 4.120 0.000 0.000 0.284 79 V C -0.442 175.693 176.094 0.067 0.000 1.018 79 V CA -0.818 61.600 62.300 0.195 0.000 0.841 79 V CB 0.796 32.779 31.823 0.266 0.000 0.991 79 V HN 0.549 nan 8.190 nan 0.000 0.437 80 L N 5.740 126.934 121.223 -0.049 0.000 2.322 80 L HA 0.636 4.977 4.340 0.000 0.000 0.279 80 L C -0.694 175.831 176.870 -0.575 0.000 1.036 80 L CA -0.617 53.963 54.840 -0.433 0.000 0.807 80 L CB 1.710 43.294 42.059 -0.792 0.000 1.226 80 L HN 0.401 nan 8.230 nan 0.000 0.433 81 I N 1.284 121.448 120.570 -0.677 0.000 2.441 81 I HA 0.405 4.575 4.170 0.000 0.000 0.295 81 I C -0.855 174.911 176.117 -0.585 0.000 0.994 81 I CA 0.066 61.049 61.300 -0.529 0.000 1.144 81 I CB 1.445 39.151 38.000 -0.491 0.000 1.314 81 I HN 0.376 nan 8.210 nan 0.000 0.445 82 W N 5.347 126.688 121.300 0.069 0.000 2.781 82 W HA 0.761 5.421 4.660 0.000 0.000 0.345 82 W C -0.361 176.201 176.519 0.072 0.000 1.085 82 W CA -0.859 56.580 57.345 0.157 0.000 1.198 82 W CB 1.247 30.919 29.460 0.354 0.000 1.423 82 W HN 0.203 nan 8.180 nan 0.000 0.532 83 K N 1.245 121.735 120.400 0.151 0.000 2.498 83 K HA 0.252 4.572 4.320 0.000 0.000 0.254 83 K C -1.349 174.808 176.600 -0.739 0.000 0.933 83 K CA -0.677 55.445 56.287 -0.276 0.000 0.806 83 K CB 2.211 34.622 32.500 -0.148 0.000 1.301 83 K HN 0.621 nan 8.250 nan 0.000 0.432 84 E N 3.232 122.759 120.200 -1.122 0.000 2.046 84 E HA 0.105 4.455 4.350 0.000 0.000 0.279 84 E C -1.403 174.932 176.600 -0.442 0.000 0.989 84 E CA -0.160 55.605 56.400 -1.057 0.000 0.798 84 E CB 1.055 30.095 29.700 -1.100 0.000 1.086 84 E HN 0.480 nan 8.360 nan 0.000 0.399 85 E N 3.987 124.012 120.200 -0.293 0.000 2.275 85 E HA 0.189 4.539 4.350 0.000 0.000 0.270 85 E C -0.764 175.775 176.600 -0.102 0.000 0.882 85 E CA -0.584 55.723 56.400 -0.156 0.000 0.758 85 E CB 0.717 30.348 29.700 -0.115 0.000 1.195 85 E HN 0.565 nan 8.360 nan 0.000 0.419 86 N N 2.721 121.379 118.700 -0.071 0.000 2.741 86 N HA -0.233 4.507 4.740 0.000 0.000 0.250 86 N C 0.597 176.089 175.510 -0.030 0.000 1.115 86 N CA 1.308 54.333 53.050 -0.041 0.000 0.724 86 N CB -1.368 37.102 38.487 -0.028 0.000 1.090 86 N HN 0.958 nan 8.380 nan 0.000 0.558 87 G N -1.172 107.603 108.800 -0.042 0.000 2.179 87 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 87 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 87 G C 0.145 175.060 174.900 0.024 0.000 0.977 87 G CA 0.867 45.964 45.100 -0.006 0.000 0.641 87 G HN 0.537 nan 8.290 nan 0.000 0.533 88 R N -1.274 119.219 120.500 -0.011 0.000 2.637 88 R HA 0.633 4.973 4.340 0.000 0.000 0.291 88 R C -0.916 175.389 176.300 0.008 0.000 0.963 88 R CA -0.629 55.502 56.100 0.052 0.000 0.901 88 R CB 0.900 31.231 30.300 0.050 0.000 1.160 88 R HN 0.209 nan 8.270 nan 0.000 0.457 89 W N 1.840 123.160 121.300 0.033 0.000 2.361 89 W HA 0.498 5.158 4.660 0.000 0.000 0.309 89 W C -0.045 176.533 176.519 0.098 0.000 1.122 89 W CA 0.159 57.539 57.345 0.058 0.000 1.208 89 W CB 1.677 31.140 29.460 0.006 0.000 1.246 89 W HN 0.594 nan 8.180 nan 0.000 0.490 90 S N 2.159 118.072 115.700 0.355 0.000 2.556 90 S HA 0.320 4.790 4.470 0.000 0.000 0.271 90 S C -1.066 173.742 174.600 0.347 0.000 1.135 90 S CA -1.181 57.208 58.200 0.316 0.000 0.858 90 S CB 1.753 65.044 63.200 0.151 0.000 1.114 90 S HN 0.519 nan 8.310 nan 0.000 0.468 91 Q N 1.442 121.396 119.800 0.256 0.000 2.281 91 Q HA 0.307 4.647 4.340 0.000 0.000 0.267 91 Q C 0.660 176.595 176.000 -0.108 0.000 1.053 91 Q CA -0.230 55.503 55.803 -0.116 0.000 0.905 91 Q CB 0.324 28.864 28.738 -0.330 0.000 1.195 91 Q HN 0.848 nan 8.270 nan 0.000 0.398 92 I N 0.826 121.307 120.570 -0.148 0.000 3.172 92 I HA 0.456 4.626 4.170 0.000 0.000 0.278 92 I C 0.419 176.473 176.117 -0.106 0.000 1.174 92 I CA -0.112 61.130 61.300 -0.097 0.000 1.445 92 I CB 0.464 38.423 38.000 -0.067 0.000 1.175 92 I HN 0.384 nan 8.210 nan 0.000 0.447 93 A N 0.884 123.600 122.820 -0.174 0.000 2.469 93 A HA 0.801 5.121 4.320 0.000 0.000 0.299 93 A C -1.131 176.386 177.584 -0.111 0.000 1.098 93 A CA -0.529 51.460 52.037 -0.080 0.000 0.737 93 A CB 2.283 21.283 19.000 -0.001 0.000 1.312 93 A HN 0.161 nan 8.150 nan 0.000 0.414 94 V N 1.350 121.275 119.914 0.018 0.000 2.612 94 V HA 0.572 4.693 4.120 0.000 0.000 0.301 94 V C -1.623 174.546 176.094 0.125 0.000 1.059 94 V CA -0.357 61.946 62.300 0.005 0.000 0.886 94 V CB 1.625 33.406 31.823 -0.070 0.000 1.007 94 V HN 1.137 nan 8.190 nan 0.000 0.426 95 H N 6.059 125.153 119.070 0.041 0.000 2.683 95 H HA 0.778 5.334 4.556 0.000 0.000 0.270 95 H C -0.030 175.309 175.328 0.017 0.000 1.201 95 H CA 0.389 56.464 56.048 0.044 0.000 1.277 95 H CB 1.289 31.119 29.762 0.113 0.000 1.400 95 H HN 0.878 nan 8.280 nan 0.000 0.504 96 A N 4.800 127.488 122.820 -0.219 0.000 2.923 96 A HA 0.413 4.733 4.320 0.000 0.000 0.343 96 A C 0.637 178.048 177.584 -0.288 0.000 1.199 96 A CA 0.017 51.933 52.037 -0.202 0.000 0.878 96 A CB -0.448 18.495 19.000 -0.095 0.000 1.104 96 A HN 0.706 nan 8.150 nan 0.000 0.483 97 V N -2.189 117.441 119.914 -0.472 0.000 3.548 97 V HA 0.333 4.453 4.120 0.000 0.000 0.279 97 V C 0.178 175.979 176.094 -0.487 0.000 1.446 97 V CA 0.165 62.169 62.300 -0.494 0.000 1.023 97 V CB -0.693 30.750 31.823 -0.633 0.000 0.820 97 V HN 0.639 nan 8.190 nan 0.000 0.438 98 H N 1.831 120.791 119.070 -0.184 0.000 2.458 98 H HA 0.509 5.065 4.556 0.000 0.000 0.330 98 H C 0.673 175.938 175.328 -0.106 0.000 1.111 98 H CA 0.523 56.498 56.048 -0.123 0.000 1.245 98 H CB 2.083 31.780 29.762 -0.107 0.000 1.456 98 H HN 0.451 nan 8.280 nan 0.000 0.488 99 S N 1.077 116.789 115.700 0.021 0.000 2.660 99 S HA 0.479 4.950 4.470 0.000 0.000 0.227 99 S C 0.662 175.233 174.600 -0.047 0.000 0.948 99 S CA -0.239 57.946 58.200 -0.024 0.000 0.948 99 S CB 0.170 63.352 63.200 -0.030 0.000 0.779 99 S HN 0.691 nan 8.310 nan 0.000 0.487 100 A N 0.794 123.583 122.820 -0.051 0.000 2.588 100 A HA 0.774 5.094 4.320 0.000 0.000 0.290 100 A C -0.130 177.358 177.584 -0.160 0.000 1.136 100 A CA -0.602 51.355 52.037 -0.134 0.000 0.681 100 A CB 0.465 19.392 19.000 -0.121 0.000 1.282 100 A HN 0.324 nan 8.150 nan 0.000 0.421 101 S N -0.210 115.329 115.700 -0.269 0.000 2.702 101 S HA 0.214 4.684 4.470 0.000 0.000 0.314 101 S C 0.016 174.555 174.600 -0.102 0.000 1.244 101 S CA 0.008 58.100 58.200 -0.180 0.000 1.058 101 S CB -0.523 62.577 63.200 -0.166 0.000 0.783 101 S HN 1.125 nan 8.310 nan 0.000 0.503 102 V N 6.881 126.794 119.914 -0.001 0.000 2.406 102 V HA 0.275 4.395 4.120 0.000 0.000 0.272 102 V C 0.789 176.901 176.094 0.030 0.000 1.043 102 V CA -0.512 61.761 62.300 -0.046 0.000 0.915 102 V CB 1.328 33.154 31.823 0.004 0.000 0.988 102 V HN 0.918 nan 8.190 nan 0.000 0.466 103 N N 2.247 120.887 118.700 -0.100 0.000 2.250 103 N HA 0.078 4.818 4.740 0.000 0.000 0.190 103 N C 0.414 175.888 175.510 -0.061 0.000 1.116 103 N CA 0.273 53.241 53.050 -0.138 0.000 0.881 103 N CB 1.133 39.458 38.487 -0.270 0.000 1.006 103 N HN 0.639 nan 8.380 nan 0.000 0.491 104 S N -0.056 115.610 115.700 -0.057 0.000 2.536 104 S HA 0.596 5.066 4.470 0.000 0.000 0.271 104 S C -1.612 172.968 174.600 -0.033 0.000 1.134 104 S CA -0.553 57.628 58.200 -0.032 0.000 0.897 104 S CB 1.798 64.962 63.200 -0.060 0.000 1.094 104 S HN -0.164 nan 8.310 nan 0.000 0.473 105 V N 3.910 123.825 119.914 0.003 0.000 2.777 105 V HA 0.738 4.858 4.120 0.000 0.000 0.306 105 V C -1.570 174.531 176.094 0.011 0.000 1.112 105 V CA -0.069 62.216 62.300 -0.024 0.000 0.917 105 V CB 1.828 33.643 31.823 -0.014 0.000 1.018 105 V HN 1.026 nan 8.190 nan 0.000 0.426 106 Q N 5.283 125.074 119.800 -0.014 0.000 2.380 106 Q HA 0.270 4.611 4.340 0.000 0.000 0.245 106 Q C -1.921 174.202 176.000 0.204 0.000 0.893 106 Q CA -0.538 55.354 55.803 0.149 0.000 0.922 106 Q CB 1.407 30.305 28.738 0.267 0.000 1.432 106 Q HN 0.795 nan 8.270 nan 0.000 0.434 107 W N 2.361 123.794 121.300 0.222 0.000 2.251 107 W HA 0.365 5.025 4.660 0.000 0.000 0.327 107 W C 0.941 177.411 176.519 -0.083 0.000 1.361 107 W CA 0.054 57.460 57.345 0.101 0.000 1.234 107 W CB 0.486 29.998 29.460 0.086 0.000 1.212 107 W HN 0.639 nan 8.180 nan 0.000 0.557 108 A N 5.618 128.279 122.820 -0.265 0.000 2.366 108 A HA 0.330 4.650 4.320 0.000 0.000 0.250 108 A C -2.084 175.184 177.584 -0.526 0.000 1.099 108 A CA -1.130 50.205 52.037 -1.170 0.000 0.794 108 A CB -0.626 17.452 19.000 -1.537 0.000 1.056 108 A HN 0.438 nan 8.150 nan 0.000 0.499 109 P HA -0.027 nan 4.420 nan 0.000 0.265 109 P C 0.646 177.656 177.300 -0.484 0.000 1.187 109 P CA 0.452 63.211 63.100 -0.569 0.000 0.766 109 P CB 0.173 31.323 31.700 -0.917 0.000 0.820 110 H N 2.335 121.272 119.070 -0.221 0.000 2.518 110 H HA -0.131 4.425 4.556 0.000 0.000 0.292 110 H C 0.585 175.856 175.328 -0.095 0.000 1.068 110 H CA 1.289 57.282 56.048 -0.091 0.000 1.275 110 H CB -0.243 29.228 29.762 -0.484 0.000 1.375 110 H HN 0.392 nan 8.280 nan 0.000 0.563 111 E N 0.921 120.754 120.200 -0.612 0.000 2.204 111 E HA -0.096 4.254 4.350 0.000 0.000 0.194 111 E C 1.498 178.098 176.600 0.000 0.000 0.989 111 E CA 1.155 57.351 56.400 -0.339 0.000 0.824 111 E CB -0.286 29.165 29.700 -0.414 0.000 0.756 111 E HN 0.741 nan 8.360 nan 0.000 0.477 112 Y N -0.680 119.538 120.300 -0.138 0.000 2.510 112 Y HA 0.238 4.788 4.550 0.000 0.000 0.273 112 Y C 1.341 177.210 175.900 -0.052 0.000 1.119 112 Y CA -0.393 57.635 58.100 -0.120 0.000 1.286 112 Y CB 0.589 38.906 38.460 -0.238 0.000 1.061 112 Y HN 0.109 nan 8.280 nan 0.000 0.542 113 G N 1.227 110.131 108.800 0.174 0.000 2.447 113 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 113 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 113 G C -2.708 172.095 174.900 -0.161 0.000 1.261 113 G CA -0.710 44.492 45.100 0.170 0.000 1.000 113 G HN -0.066 nan 8.290 nan 0.000 0.515 114 P HA 0.342 nan 4.420 nan 0.000 0.220 114 P C 0.212 177.650 177.300 0.231 0.000 1.778 114 P CA -0.061 62.831 63.100 -0.346 0.000 0.912 114 P CB -0.419 31.089 31.700 -0.321 0.000 1.861 115 L N 0.929 122.243 121.223 0.151 0.000 2.375 115 L HA 0.345 4.685 4.340 0.000 0.000 0.271 115 L C 0.437 177.370 176.870 0.106 0.000 1.107 115 L CA -0.883 54.033 54.840 0.126 0.000 0.806 115 L CB 0.857 42.967 42.059 0.085 0.000 1.146 115 L HN 0.022 nan 8.230 nan 0.000 0.447 116 L N 3.528 124.745 121.223 -0.010 0.000 2.349 116 L HA 0.435 4.776 4.340 0.000 0.000 0.278 116 L C -0.811 176.041 176.870 -0.030 0.000 0.996 116 L CA -0.349 54.386 54.840 -0.175 0.000 0.825 116 L CB 1.644 43.483 42.059 -0.367 0.000 1.243 116 L HN 0.344 nan 8.230 nan 0.000 0.412 117 L N 6.198 127.467 121.223 0.077 0.000 2.278 117 L HA 0.563 4.903 4.340 0.000 0.000 0.287 117 L C -0.851 175.873 176.870 -0.243 0.000 1.072 117 L CA 0.161 54.857 54.840 -0.241 0.000 0.819 117 L CB 1.119 42.835 42.059 -0.572 0.000 1.176 117 L HN 0.384 nan 8.230 nan 0.000 0.435 118 V N 4.947 124.714 119.914 -0.245 0.000 2.487 118 V HA 0.801 4.921 4.120 0.000 0.000 0.298 118 V C 0.000 175.965 176.094 -0.216 0.000 1.028 118 V CA -0.639 61.578 62.300 -0.139 0.000 0.860 118 V CB 1.373 33.232 31.823 0.060 0.000 0.991 118 V HN 0.889 nan 8.190 nan 0.000 0.427 119 A N 3.382 126.059 122.820 -0.237 0.000 2.318 119 A HA 0.886 5.206 4.320 0.000 0.000 0.324 119 A C -0.211 177.167 177.584 -0.342 0.000 1.170 119 A CA -0.413 51.464 52.037 -0.267 0.000 0.810 119 A CB 1.689 20.572 19.000 -0.195 0.000 1.198 119 A HN 0.779 nan 8.150 nan 0.000 0.484 120 S N 0.641 116.098 115.700 -0.405 0.000 2.632 120 S HA 0.505 4.975 4.470 0.000 0.000 0.289 120 S C 0.778 175.244 174.600 -0.224 0.000 1.115 120 S CA -0.196 57.774 58.200 -0.384 0.000 0.889 120 S CB 1.685 64.502 63.200 -0.638 0.000 1.116 120 S HN 0.662 nan 8.310 nan 0.000 0.486 121 S N 1.537 117.121 115.700 -0.193 0.000 2.607 121 S HA -0.012 4.458 4.470 0.000 0.000 0.224 121 S C 0.659 175.201 174.600 -0.096 0.000 0.969 121 S CA 0.541 58.647 58.200 -0.156 0.000 0.927 121 S CB -0.394 62.699 63.200 -0.179 0.000 0.772 121 S HN 0.778 nan 8.310 nan 0.000 0.533 122 D N 0.190 120.548 120.400 -0.070 0.000 2.358 122 D HA 0.229 4.869 4.640 0.000 0.000 0.224 122 D C 1.212 177.519 176.300 0.011 0.000 1.123 122 D CA 0.346 54.336 54.000 -0.016 0.000 0.833 122 D CB -0.534 40.276 40.800 0.015 0.000 0.946 122 D HN 0.250 nan 8.370 nan 0.000 0.505 123 G N 0.118 108.920 108.800 0.004 0.000 2.189 123 G HA2 -0.343 3.618 3.960 0.000 0.000 0.267 123 G HA3 -0.343 3.618 3.960 0.000 0.000 0.267 123 G C 0.211 175.140 174.900 0.047 0.000 0.975 123 G CA 0.486 45.614 45.100 0.046 0.000 0.644 123 G HN 0.470 nan 8.290 nan 0.000 0.537 124 K N -0.299 120.127 120.400 0.044 0.000 2.110 124 K HA 0.698 5.018 4.320 0.000 0.000 0.263 124 K C -0.048 176.564 176.600 0.020 0.000 0.975 124 K CA -0.536 55.795 56.287 0.073 0.000 0.895 124 K CB 2.314 34.929 32.500 0.192 0.000 1.060 124 K HN 0.075 nan 8.250 nan 0.000 0.448 125 V N 2.390 122.287 119.914 -0.028 0.000 2.448 125 V HA 0.403 4.523 4.120 0.000 0.000 0.295 125 V C -0.734 175.337 176.094 -0.040 0.000 1.025 125 V CA -0.683 61.553 62.300 -0.106 0.000 0.859 125 V CB 1.553 33.225 31.823 -0.252 0.000 0.988 125 V HN 0.918 nan 8.190 nan 0.000 0.431 126 S N 4.620 120.350 115.700 0.050 0.000 2.501 126 S HA 0.811 5.282 4.470 0.000 0.000 0.301 126 S C -0.909 173.644 174.600 -0.078 0.000 1.096 126 S CA -0.697 57.538 58.200 0.058 0.000 1.063 126 S CB 1.948 65.286 63.200 0.230 0.000 1.042 126 S HN 0.375 nan 8.310 nan 0.000 0.494 127 V N 2.926 122.797 119.914 -0.071 0.000 2.459 127 V HA 0.586 4.706 4.120 0.000 0.000 0.295 127 V C -0.742 175.282 176.094 -0.117 0.000 1.029 127 V CA -0.583 61.675 62.300 -0.070 0.000 0.874 127 V CB 1.616 33.493 31.823 0.090 0.000 0.985 127 V HN 0.886 nan 8.190 nan 0.000 0.438 128 V N 3.608 123.387 119.914 -0.224 0.000 2.409 128 V HA 0.456 4.576 4.120 0.000 0.000 0.290 128 V C -0.216 175.652 176.094 -0.378 0.000 1.017 128 V CA -0.792 61.237 62.300 -0.451 0.000 0.841 128 V CB 1.559 32.828 31.823 -0.924 0.000 1.003 128 V HN 0.931 nan 8.190 nan 0.000 0.426 129 E N 3.821 123.851 120.200 -0.283 0.000 2.194 129 E HA 0.405 4.755 4.350 0.000 0.000 0.284 129 E C -1.258 175.173 176.600 -0.282 0.000 1.035 129 E CA -0.616 55.688 56.400 -0.161 0.000 0.836 129 E CB 0.695 30.352 29.700 -0.071 0.000 1.070 129 E HN 0.577 nan 8.360 nan 0.000 0.401 130 F N 4.866 124.808 119.950 -0.013 0.000 2.462 130 F HA 0.209 4.736 4.527 0.000 0.000 0.354 130 F C 0.574 176.377 175.800 0.006 0.000 1.192 130 F CA -0.489 57.511 58.000 0.001 0.000 1.173 130 F CB 0.433 39.459 39.000 0.044 0.000 1.402 130 F HN 0.230 nan 8.300 nan 0.000 0.595 131 K N 2.663 123.112 120.400 0.083 0.000 2.380 131 K HA 0.003 4.324 4.320 0.000 0.000 0.267 131 K C 1.124 177.777 176.600 0.089 0.000 0.990 131 K CA -0.122 56.203 56.287 0.064 0.000 0.946 131 K CB 0.639 33.153 32.500 0.022 0.000 0.937 131 K HN 0.623 nan 8.250 nan 0.000 0.491 132 E N 1.246 121.490 120.200 0.073 0.000 2.427 132 E HA -0.155 4.195 4.350 0.000 0.000 0.196 132 E C 0.665 177.295 176.600 0.050 0.000 1.028 132 E CA 0.988 57.428 56.400 0.067 0.000 0.864 132 E CB -0.226 29.513 29.700 0.064 0.000 0.813 132 E HN 0.614 nan 8.360 nan 0.000 0.514 133 N N 0.513 119.239 118.700 0.042 0.000 2.446 133 N HA 0.024 4.765 4.740 0.000 0.000 0.179 133 N C 1.385 176.915 175.510 0.032 0.000 1.054 133 N CA 1.130 54.198 53.050 0.031 0.000 0.905 133 N CB 0.587 39.087 38.487 0.022 0.000 0.973 133 N HN 0.236 nan 8.380 nan 0.000 0.448 134 G N -0.855 107.972 108.800 0.045 0.000 2.612 134 G HA2 -0.247 3.713 3.960 0.000 0.000 0.200 134 G HA3 -0.247 3.713 3.960 0.000 0.000 0.200 134 G C 0.333 175.263 174.900 0.051 0.000 1.053 134 G CA 0.086 45.216 45.100 0.050 0.000 0.707 134 G HN 0.735 nan 8.290 nan 0.000 0.497 135 T N 0.471 115.042 114.554 0.027 0.000 2.816 135 T HA 0.632 4.983 4.350 0.000 0.000 0.282 135 T C 0.393 175.084 174.700 -0.015 0.000 0.993 135 T CA 0.929 63.035 62.100 0.009 0.000 0.994 135 T CB 1.675 70.542 68.868 -0.001 0.000 1.025 135 T HN 1.450 nan 8.240 nan 0.000 0.529 136 T N -2.525 111.999 114.554 -0.049 0.000 2.887 136 T HA 0.651 5.001 4.350 0.000 0.000 0.292 136 T C -0.391 174.254 174.700 -0.091 0.000 1.087 136 T CA -0.964 61.065 62.100 -0.118 0.000 1.009 136 T CB 1.792 70.512 68.868 -0.247 0.000 1.203 136 T HN 0.676 nan 8.240 nan 0.000 0.518 137 S N 1.699 117.334 115.700 -0.108 0.000 2.204 137 S HA 0.486 4.957 4.470 0.000 0.000 0.147 137 S C -2.798 171.756 174.600 -0.076 0.000 1.711 137 S CA -0.958 57.199 58.200 -0.071 0.000 1.274 137 S CB -0.595 62.578 63.200 -0.045 0.000 1.257 137 S HN 0.637 nan 8.310 nan 0.000 0.404 138 P HA 0.233 nan 4.420 nan 0.000 0.268 138 P C -0.391 176.896 177.300 -0.020 0.000 1.204 138 P CA -0.425 62.635 63.100 -0.068 0.000 0.768 138 P CB 0.317 32.017 31.700 0.000 0.000 0.842 139 I N 4.003 124.576 120.570 0.006 0.000 2.474 139 I HA 0.276 4.446 4.170 0.000 0.000 0.287 139 I C 0.576 176.713 176.117 0.033 0.000 1.048 139 I CA -0.078 61.252 61.300 0.049 0.000 1.383 139 I CB 0.136 38.217 38.000 0.136 0.000 1.412 139 I HN 0.280 nan 8.210 nan 0.000 0.531 140 I N 7.064 127.645 120.570 0.019 0.000 2.569 140 I HA 0.466 4.636 4.170 0.000 0.000 0.290 140 I C -0.462 175.651 176.117 -0.008 0.000 1.088 140 I CA -0.629 60.667 61.300 -0.006 0.000 1.047 140 I CB 2.312 40.284 38.000 -0.045 0.000 1.237 140 I HN 0.447 nan 8.210 nan 0.000 0.421 141 I N 0.648 121.196 120.570 -0.038 0.000 2.769 141 I HA 0.575 4.745 4.170 0.000 0.000 0.298 141 I C -1.185 174.887 176.117 -0.075 0.000 1.128 141 I CA -0.866 60.392 61.300 -0.071 0.000 1.031 141 I CB 2.110 40.007 38.000 -0.172 0.000 1.235 141 I HN 0.249 nan 8.210 nan 0.000 0.423 142 D N 4.081 124.465 120.400 -0.027 0.000 2.371 142 D HA 0.420 5.060 4.640 0.000 0.000 0.256 142 D C 0.515 176.823 176.300 0.013 0.000 1.193 142 D CA 0.155 54.159 54.000 0.007 0.000 0.881 142 D CB 2.055 42.877 40.800 0.036 0.000 1.143 142 D HN 0.794 nan 8.370 nan 0.000 0.473 143 A N 3.305 126.139 122.820 0.024 0.000 2.009 143 A HA 0.081 4.401 4.320 0.000 0.000 0.197 143 A C 0.419 177.979 177.584 -0.040 0.000 1.471 143 A CA 0.314 52.402 52.037 0.086 0.000 0.973 143 A CB 0.503 19.517 19.000 0.023 0.000 1.020 143 A HN 0.575 nan 8.150 nan 0.000 0.476 144 H N -0.902 118.231 119.070 0.104 0.000 2.865 144 H HA 0.544 5.101 4.556 0.000 0.000 0.362 144 H C -0.642 174.716 175.328 0.050 0.000 1.114 144 H CA -0.316 55.781 56.048 0.081 0.000 1.208 144 H CB 1.828 31.627 29.762 0.062 0.000 1.727 144 H HN 0.368 nan 8.280 nan 0.000 0.534 145 A N 2.752 125.668 122.820 0.161 0.000 2.450 145 A HA 0.413 4.734 4.320 0.000 0.000 0.255 145 A C 1.137 178.792 177.584 0.118 0.000 1.096 145 A CA 0.303 52.405 52.037 0.109 0.000 0.778 145 A CB -0.455 18.595 19.000 0.083 0.000 1.031 145 A HN 0.914 nan 8.150 nan 0.000 0.494 146 I N 0.100 120.719 120.570 0.082 0.000 4.186 146 I HA -0.293 3.877 4.170 0.000 0.000 0.098 146 I C 0.880 177.009 176.117 0.020 0.000 0.491 146 I CA 1.356 62.697 61.300 0.068 0.000 1.215 146 I CB -1.510 36.563 38.000 0.123 0.000 1.077 146 I HN 1.605 nan 8.210 nan 0.000 0.178 147 G N 0.009 108.825 108.800 0.026 0.000 2.347 147 G HA2 0.496 4.457 3.960 0.000 0.000 0.303 147 G HA3 0.496 4.457 3.960 0.000 0.000 0.303 147 G C -1.470 173.386 174.900 -0.073 0.000 1.481 147 G CA -0.242 44.833 45.100 -0.041 0.000 0.914 147 G HN 0.342 nan 8.290 nan 0.000 0.638 148 V N 0.432 120.273 119.914 -0.122 0.000 2.435 148 V HA 0.435 4.556 4.120 0.000 0.000 0.290 148 V C 0.604 176.565 176.094 -0.222 0.000 1.030 148 V CA -0.539 61.644 62.300 -0.195 0.000 0.881 148 V CB 1.563 33.312 31.823 -0.122 0.000 0.983 148 V HN 0.846 nan 8.190 nan 0.000 0.445 149 N N 1.664 120.221 118.700 -0.240 0.000 2.397 149 N HA 0.131 4.872 4.740 0.000 0.000 0.190 149 N C 0.227 175.639 175.510 -0.162 0.000 1.099 149 N CA 0.089 53.009 53.050 -0.216 0.000 0.876 149 N CB 0.801 39.155 38.487 -0.222 0.000 1.143 149 N HN 0.569 nan 8.380 nan 0.000 0.468 150 S N -0.158 115.455 115.700 -0.145 0.000 2.546 150 S HA 0.752 5.222 4.470 0.000 0.000 0.272 150 S C -1.957 172.609 174.600 -0.056 0.000 1.140 150 S CA -0.586 57.564 58.200 -0.082 0.000 0.920 150 S CB 1.409 64.577 63.200 -0.054 0.000 1.083 150 S HN 0.177 nan 8.310 nan 0.000 0.476 151 A N 2.923 125.713 122.820 -0.049 0.000 2.402 151 A HA 0.799 5.120 4.320 0.000 0.000 0.291 151 A C -0.711 176.846 177.584 -0.044 0.000 1.051 151 A CA -0.499 51.500 52.037 -0.063 0.000 0.716 151 A CB 1.755 20.613 19.000 -0.236 0.000 1.223 151 A HN 0.619 nan 8.150 nan 0.000 0.425 152 S N 1.081 116.825 115.700 0.075 0.000 2.532 152 S HA 0.565 5.035 4.470 0.000 0.000 0.299 152 S C -0.984 173.768 174.600 0.253 0.000 1.105 152 S CA -0.342 57.975 58.200 0.196 0.000 1.018 152 S CB 0.492 63.889 63.200 0.329 0.000 1.021 152 S HN 0.598 nan 8.310 nan 0.000 0.483 153 W N 2.512 123.961 121.300 0.247 0.000 2.170 153 W HA 0.520 5.180 4.660 0.000 0.000 0.336 153 W C 0.746 177.330 176.519 0.109 0.000 1.283 153 W CA -0.235 57.237 57.345 0.211 0.000 1.224 153 W CB 0.394 29.948 29.460 0.156 0.000 1.132 153 W HN 0.719 nan 8.180 nan 0.000 0.571 154 A N 4.318 127.164 122.820 0.043 0.000 2.296 154 A HA 0.577 4.898 4.320 0.000 0.000 0.264 154 A C -2.228 175.230 177.584 -0.210 0.000 1.097 154 A CA -1.328 50.251 52.037 -0.762 0.000 0.811 154 A CB -0.407 17.664 19.000 -1.549 0.000 1.072 154 A HN 0.411 nan 8.150 nan 0.000 0.495 155 P HA 0.341 nan 4.420 nan 0.000 0.272 155 P C -0.523 176.754 177.300 -0.038 0.000 1.230 155 P CA -0.026 63.039 63.100 -0.058 0.000 0.788 155 P CB 0.518 32.224 31.700 0.010 0.000 0.949 156 A N 2.226 124.990 122.820 -0.094 0.000 2.491 156 A HA 0.213 4.533 4.320 0.000 0.000 0.261 156 A C 0.735 178.342 177.584 0.040 0.000 1.101 156 A CA 0.341 52.343 52.037 -0.058 0.000 0.772 156 A CB -1.013 17.829 19.000 -0.263 0.000 1.043 156 A HN 0.535 nan 8.150 nan 0.000 0.501 171 R N 2.080 122.661 120.500 0.135 0.000 2.242 171 R HA 0.538 4.878 4.340 0.000 0.000 0.334 171 R C -0.819 175.740 176.300 0.433 0.000 1.071 171 R CA 0.168 56.389 56.100 0.202 0.000 0.922 171 R CB 0.629 30.928 30.300 -0.001 0.000 1.023 171 R HN 0.371 nan 8.270 nan 0.000 0.458 172 K N 3.010 123.629 120.400 0.364 0.000 2.328 172 K HA 0.538 4.858 4.320 0.000 0.000 0.246 172 K C -0.888 175.833 176.600 0.201 0.000 0.955 172 K CA -0.759 55.657 56.287 0.215 0.000 0.817 172 K CB 1.806 34.348 32.500 0.070 0.000 1.208 172 K HN 0.357 nan 8.250 nan 0.000 0.432 173 F N -1.963 118.023 119.950 0.060 0.000 2.654 173 F HA 0.602 5.130 4.527 0.000 0.000 0.308 173 F C -1.470 174.503 175.800 0.288 0.000 1.108 173 F CA -1.288 56.715 58.000 0.005 0.000 0.957 173 F CB 0.702 39.362 39.000 -0.567 0.000 1.309 173 F HN 0.227 nan 8.300 nan 0.000 0.446 174 V N 1.790 122.053 119.914 0.582 0.000 2.630 174 V HA 0.865 4.985 4.120 0.000 0.000 0.305 174 V C -0.651 175.670 176.094 0.378 0.000 1.046 174 V CA 0.219 62.749 62.300 0.383 0.000 0.934 174 V CB 2.033 33.989 31.823 0.221 0.000 1.003 174 V HN 1.220 nan 8.190 nan 0.000 0.451 175 T N 2.522 117.275 114.554 0.330 0.000 2.893 175 T HA 0.804 5.154 4.350 0.000 0.000 0.291 175 T C -0.197 174.566 174.700 0.105 0.000 1.028 175 T CA -0.301 61.969 62.100 0.284 0.000 0.995 175 T CB 1.618 70.811 68.868 0.541 0.000 1.051 175 T HN 1.180 nan 8.240 nan 0.000 0.470 176 G N 0.026 108.777 108.800 -0.082 0.000 2.544 176 G HA2 0.679 4.639 3.960 0.000 0.000 0.313 176 G HA3 0.679 4.639 3.960 0.000 0.000 0.313 176 G C -0.241 174.402 174.900 -0.428 0.000 1.316 176 G CA -0.751 44.229 45.100 -0.200 0.000 0.944 176 G HN 1.032 nan 8.290 nan 0.000 0.489 177 G N -0.260 108.225 108.800 -0.524 0.000 2.685 177 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 177 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 177 G C 0.805 175.641 174.900 -0.107 0.000 1.277 177 G CA 0.216 44.982 45.100 -0.557 0.000 0.986 177 G HN 1.050 nan 8.290 nan 0.000 0.487 178 A N -0.540 122.282 122.820 0.003 0.000 2.168 178 A HA 0.087 4.408 4.320 0.000 0.000 0.215 178 A C 1.568 179.329 177.584 0.295 0.000 1.152 178 A CA 1.850 54.047 52.037 0.267 0.000 0.716 178 A CB -0.303 18.786 19.000 0.148 0.000 0.794 178 A HN 0.609 nan 8.150 nan 0.000 0.465 179 D N -1.731 118.782 120.400 0.187 0.000 2.328 179 D HA 0.015 4.655 4.640 0.000 0.000 0.226 179 D C 0.468 176.829 176.300 0.101 0.000 1.066 179 D CA 0.387 54.476 54.000 0.148 0.000 0.861 179 D CB -0.904 39.998 40.800 0.171 0.000 0.912 179 D HN 0.605 nan 8.370 nan 0.000 0.521 180 N N -1.495 117.259 118.700 0.090 0.000 2.980 180 N HA -0.152 4.588 4.740 0.000 0.000 0.219 180 N C -0.646 174.923 175.510 0.099 0.000 0.883 180 N CA 0.269 53.358 53.050 0.066 0.000 1.018 180 N CB -1.110 37.400 38.487 0.039 0.000 1.041 180 N HN 0.251 nan 8.380 nan 0.000 0.592 181 L N 1.602 122.896 121.223 0.118 0.000 2.379 181 L HA 0.588 4.929 4.340 0.000 0.000 0.269 181 L C 0.366 177.303 176.870 0.111 0.000 1.084 181 L CA -0.723 54.181 54.840 0.107 0.000 0.802 181 L CB 1.577 43.694 42.059 0.097 0.000 1.175 181 L HN -0.185 nan 8.230 nan 0.000 0.448 182 V N 2.554 122.442 119.914 -0.044 0.000 2.417 182 V HA 0.392 4.512 4.120 0.000 0.000 0.291 182 V C -0.261 175.669 176.094 -0.274 0.000 1.024 182 V CA -0.694 61.507 62.300 -0.165 0.000 0.861 182 V CB 1.721 33.314 31.823 -0.384 0.000 0.985 182 V HN 0.656 nan 8.190 nan 0.000 0.436 183 K N 4.653 124.963 120.400 -0.150 0.000 2.397 183 K HA 0.634 4.954 4.320 0.000 0.000 0.253 183 K C -1.503 174.858 176.600 -0.399 0.000 0.932 183 K CA -0.757 55.332 56.287 -0.330 0.000 0.795 183 K CB 2.447 34.776 32.500 -0.286 0.000 1.159 183 K HN 0.407 nan 8.250 nan 0.000 0.424 184 I N 2.589 122.813 120.570 -0.576 0.000 2.336 184 I HA 0.307 4.477 4.170 0.000 0.000 0.292 184 I C -0.932 174.841 176.117 -0.573 0.000 0.991 184 I CA -0.188 60.883 61.300 -0.382 0.000 1.227 184 I CB 0.457 38.324 38.000 -0.222 0.000 1.366 184 I HN 0.419 nan 8.210 nan 0.000 0.466 185 W N 6.118 127.204 121.300 -0.356 0.000 2.639 185 W HA 0.720 5.380 4.660 0.000 0.000 0.347 185 W C -0.040 176.347 176.519 -0.220 0.000 1.067 185 W CA -0.787 56.296 57.345 -0.436 0.000 1.218 185 W CB 1.197 30.049 29.460 -1.013 0.000 1.393 185 W HN 0.213 nan 8.180 nan 0.000 0.557 186 K N 1.940 122.500 120.400 0.267 0.000 2.525 186 K HA 0.234 4.554 4.320 0.000 0.000 0.254 186 K C -1.639 175.151 176.600 0.316 0.000 0.934 186 K CA -0.983 55.496 56.287 0.320 0.000 0.802 186 K CB 1.832 34.438 32.500 0.177 0.000 1.295 186 K HN 0.515 nan 8.250 nan 0.000 0.433 187 Y N 3.273 123.621 120.300 0.080 0.000 2.497 187 Y HA 0.154 4.704 4.550 0.000 0.000 0.334 187 Y C -0.315 175.503 175.900 -0.137 0.000 1.199 187 Y CA 0.502 58.405 58.100 -0.328 0.000 1.425 187 Y CB 0.640 38.795 38.460 -0.507 0.000 1.291 187 Y HN 0.569 nan 8.280 nan 0.000 0.562 188 N N 2.685 120.821 118.700 -0.940 0.000 2.258 188 N HA 0.170 4.910 4.740 0.000 0.000 0.299 188 N C -0.199 174.731 175.510 -0.966 0.000 1.047 188 N CA -0.191 52.453 53.050 -0.677 0.000 0.814 188 N CB 2.157 40.438 38.487 -0.344 0.000 1.413 188 N HN 0.787 nan 8.380 nan 0.000 0.478 189 S N 2.269 117.675 115.700 -0.490 0.000 2.345 189 S HA -0.111 4.359 4.470 0.000 0.000 0.220 189 S C 0.763 175.243 174.600 -0.200 0.000 1.031 189 S CA 1.188 59.229 58.200 -0.266 0.000 0.996 189 S CB -0.109 63.043 63.200 -0.080 0.000 0.882 189 S HN 0.639 nan 8.310 nan 0.000 0.445 190 D N 1.928 122.231 120.400 -0.161 0.000 2.117 190 D HA 0.023 4.663 4.640 0.000 0.000 0.197 190 D C 1.970 178.203 176.300 -0.112 0.000 0.987 190 D CA 1.276 55.212 54.000 -0.106 0.000 0.829 190 D CB -0.402 40.349 40.800 -0.080 0.000 0.961 190 D HN 0.413 nan 8.370 nan 0.000 0.460 191 A N -0.104 122.621 122.820 -0.159 0.000 2.119 191 A HA -0.074 4.246 4.320 0.000 0.000 0.216 191 A C 0.882 178.390 177.584 -0.126 0.000 1.152 191 A CA 0.510 52.471 52.037 -0.127 0.000 0.708 191 A CB -0.261 18.666 19.000 -0.122 0.000 0.805 191 A HN 0.217 nan 8.150 nan 0.000 0.460 192 Q N -1.020 118.665 119.800 -0.191 0.000 2.475 192 Q HA -0.180 4.160 4.340 0.000 0.000 0.280 192 Q C 0.055 176.049 176.000 -0.010 0.000 1.234 192 Q CA 1.063 56.816 55.803 -0.084 0.000 0.873 192 Q CB -2.020 26.716 28.738 -0.003 0.000 1.256 192 Q HN 0.661 nan 8.270 nan 0.000 0.475 193 T N -2.278 112.178 114.554 -0.163 0.000 2.658 193 T HA 0.480 4.831 4.350 0.000 0.000 0.305 193 T C -1.884 172.749 174.700 -0.113 0.000 1.551 193 T CA -0.641 61.456 62.100 -0.005 0.000 0.985 193 T CB 0.800 69.699 68.868 0.051 0.000 1.731 193 T HN 0.159 nan 8.240 nan 0.000 0.486 194 Y N 1.278 121.693 120.300 0.192 0.000 2.316 194 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 194 Y C 0.609 176.650 175.900 0.234 0.000 1.083 194 Y CA -0.236 57.990 58.100 0.209 0.000 1.206 194 Y CB 1.212 39.803 38.460 0.217 0.000 1.195 194 Y HN 0.479 nan 8.280 nan 0.000 0.497 195 V N 2.602 122.728 119.914 0.353 0.000 2.715 195 V HA 0.497 4.617 4.120 0.000 0.000 0.310 195 V C -0.598 175.613 176.094 0.195 0.000 1.054 195 V CA -1.465 61.007 62.300 0.287 0.000 0.928 195 V CB 1.677 33.551 31.823 0.085 0.000 1.007 195 V HN 0.620 nan 8.190 nan 0.000 0.437 196 L N 2.574 123.747 121.223 -0.083 0.000 2.534 196 L HA 0.248 4.588 4.340 0.000 0.000 0.271 196 L C 1.193 177.866 176.870 -0.328 0.000 1.178 196 L CA 1.052 55.517 54.840 -0.624 0.000 0.907 196 L CB 0.125 41.759 42.059 -0.708 0.000 1.164 196 L HN 1.006 nan 8.230 nan 0.000 0.482 197 E N 1.563 121.566 120.200 -0.328 0.000 2.389 197 E HA 0.165 4.516 4.350 0.000 0.000 0.199 197 E C -0.420 176.093 176.600 -0.146 0.000 0.978 197 E CA 0.206 56.519 56.400 -0.144 0.000 0.912 197 E CB 0.563 30.251 29.700 -0.020 0.000 0.907 197 E HN 0.724 nan 8.360 nan 0.000 0.494 198 S N -0.699 114.831 115.700 -0.282 0.000 2.560 198 S HA 0.204 4.674 4.470 0.000 0.000 0.283 198 S C -1.065 173.293 174.600 -0.403 0.000 1.141 198 S CA -0.649 57.395 58.200 -0.260 0.000 0.902 198 S CB 2.015 65.127 63.200 -0.146 0.000 1.104 198 S HN -0.078 nan 8.310 nan 0.000 0.454 199 T N 3.564 117.921 114.554 -0.329 0.000 2.749 199 T HA 0.519 4.869 4.350 0.000 0.000 0.287 199 T C -0.493 174.003 174.700 -0.341 0.000 0.970 199 T CA -0.335 61.564 62.100 -0.335 0.000 0.980 199 T CB 0.069 68.789 68.868 -0.246 0.000 0.924 199 T HN 0.371 nan 8.240 nan 0.000 0.456 200 L N 4.087 125.011 121.223 -0.498 0.000 2.265 200 L HA 0.486 4.826 4.340 0.000 0.000 0.289 200 L C 0.418 177.044 176.870 -0.406 0.000 1.033 200 L CA -0.686 53.746 54.840 -0.679 0.000 0.814 200 L CB 1.044 42.160 42.059 -1.572 0.000 1.203 200 L HN 0.541 nan 8.230 nan 0.000 0.423 201 E N 1.747 121.874 120.200 -0.121 0.000 2.191 201 E HA 0.630 4.981 4.350 0.000 0.000 0.278 201 E C 0.373 177.113 176.600 0.233 0.000 0.972 201 E CA -0.177 56.250 56.400 0.044 0.000 0.804 201 E CB 2.318 32.030 29.700 0.020 0.000 1.110 201 E HN 0.799 nan 8.360 nan 0.000 0.394 202 G N 2.159 111.068 108.800 0.181 0.000 4.335 202 G HA2 -0.077 3.883 3.960 0.000 0.000 0.188 202 G HA3 -0.077 3.883 3.960 0.000 0.000 0.188 202 G C -0.195 174.679 174.900 -0.043 0.000 1.061 202 G CA -0.463 44.684 45.100 0.078 0.000 1.014 202 G HN 0.502 nan 8.290 nan 0.000 0.340 203 H N 1.662 120.796 119.070 0.106 0.000 2.871 203 H HA 0.324 4.880 4.556 0.000 0.000 0.355 203 H C 0.788 176.110 175.328 -0.010 0.000 1.092 203 H CA 1.277 57.344 56.048 0.031 0.000 1.420 203 H CB 1.447 31.229 29.762 0.034 0.000 1.400 203 H HN 0.379 nan 8.280 nan 0.000 0.604 204 S N 0.835 116.580 115.700 0.075 0.000 2.602 204 S HA 0.161 4.631 4.470 0.000 0.000 0.240 204 S C 0.041 174.589 174.600 -0.086 0.000 0.992 204 S CA -0.512 57.679 58.200 -0.014 0.000 0.971 204 S CB 0.549 63.727 63.200 -0.035 0.000 0.855 204 S HN 0.589 nan 8.310 nan 0.000 0.481 205 D N -0.421 119.927 120.400 -0.088 0.000 2.692 205 D HA 0.226 4.866 4.640 0.000 0.000 0.290 205 D C -1.167 175.047 176.300 -0.143 0.000 1.281 205 D CA -0.574 53.283 54.000 -0.238 0.000 0.804 205 D CB 0.562 41.197 40.800 -0.274 0.000 1.331 205 D HN 0.056 nan 8.370 nan 0.000 0.432 206 W N 1.327 122.557 121.300 -0.117 0.000 2.550 206 W HA 0.051 4.711 4.660 0.000 0.000 0.339 206 W C 0.107 176.488 176.519 -0.230 0.000 1.174 206 W CA -0.260 56.989 57.345 -0.160 0.000 1.243 206 W CB -0.654 28.699 29.460 -0.178 0.000 1.172 206 W HN -0.016 nan 8.180 nan 0.000 0.566 207 V N 6.767 126.664 119.914 -0.028 0.000 2.508 207 V HA 0.070 4.190 4.120 0.000 0.000 0.281 207 V C 1.446 177.435 176.094 -0.175 0.000 1.041 207 V CA -0.215 61.968 62.300 -0.196 0.000 1.016 207 V CB 1.088 32.782 31.823 -0.216 0.000 0.984 207 V HN 0.454 nan 8.190 nan 0.000 0.478 208 R N 2.001 122.371 120.500 -0.217 0.000 2.123 208 R HA 0.240 4.580 4.340 0.000 0.000 0.209 208 R C -0.035 176.197 176.300 -0.113 0.000 1.078 208 R CA 0.414 56.406 56.100 -0.181 0.000 1.028 208 R CB 0.216 30.361 30.300 -0.258 0.000 0.939 208 R HN 0.794 nan 8.270 nan 0.000 0.463 209 D N -0.326 120.007 120.400 -0.113 0.000 2.859 209 D HA 0.276 4.916 4.640 0.000 0.000 0.223 209 D C -1.330 174.947 176.300 -0.039 0.000 1.218 209 D CA -0.477 53.492 54.000 -0.051 0.000 0.850 209 D CB 2.339 43.131 40.800 -0.014 0.000 1.656 209 D HN -0.130 nan 8.370 nan 0.000 0.484 210 V N -0.107 119.818 119.914 0.017 0.000 2.823 210 V HA 1.060 5.180 4.120 0.000 0.000 0.312 210 V C -0.801 175.393 176.094 0.166 0.000 1.072 210 V CA -0.872 61.474 62.300 0.076 0.000 0.937 210 V CB 1.365 33.226 31.823 0.064 0.000 1.013 210 V HN 0.777 nan 8.190 nan 0.000 0.430 211 A N 3.383 126.360 122.820 0.261 0.000 2.488 211 A HA 0.716 5.037 4.320 0.000 0.000 0.298 211 A C -1.695 176.279 177.584 0.650 0.000 1.044 211 A CA -0.362 51.933 52.037 0.430 0.000 0.693 211 A CB 1.867 21.064 19.000 0.329 0.000 1.272 211 A HN 1.275 nan 8.150 nan 0.000 0.402 212 W N 3.470 125.044 121.300 0.458 0.000 2.338 212 W HA 0.472 5.132 4.660 0.000 0.000 0.315 212 W C 0.321 176.983 176.519 0.238 0.000 1.005 212 W CA -0.812 56.741 57.345 0.348 0.000 1.380 212 W CB 1.423 31.065 29.460 0.304 0.000 1.235 212 W HN 0.808 nan 8.180 nan 0.000 0.409 213 S N 6.265 122.069 115.700 0.173 0.000 2.626 213 S HA -0.039 4.431 4.470 0.000 0.000 0.303 213 S C -1.230 173.491 174.600 0.202 0.000 1.256 213 S CA -0.073 58.022 58.200 -0.175 0.000 1.069 213 S CB 1.013 63.675 63.200 -0.895 0.000 0.807 213 S HN 0.334 nan 8.310 nan 0.000 0.500 214 P HA 0.022 nan 4.420 nan 0.000 0.226 214 P C 0.305 177.688 177.300 0.137 0.000 1.153 214 P CA 0.413 63.618 63.100 0.176 0.000 0.777 214 P CB -0.226 31.580 31.700 0.177 0.000 0.794 215 T N 0.538 115.157 114.554 0.107 0.000 2.591 215 T HA -0.057 4.293 4.350 0.000 0.000 0.245 215 T C 1.360 176.139 174.700 0.131 0.000 1.031 215 T CA 0.472 62.630 62.100 0.097 0.000 1.187 215 T CB -0.003 68.898 68.868 0.055 0.000 1.014 215 T HN -0.157 nan 8.240 nan 0.000 0.488 216 V N 5.218 125.195 119.914 0.104 0.000 3.573 216 V HA 0.071 4.191 4.120 0.000 0.000 0.270 216 V C 1.474 177.627 176.094 0.098 0.000 1.221 216 V CA 0.490 62.848 62.300 0.096 0.000 1.163 216 V CB -0.872 30.996 31.823 0.074 0.000 0.847 216 V HN 0.682 nan 8.190 nan 0.000 0.468 217 L N -0.454 120.835 121.223 0.110 0.000 2.394 217 L HA 0.071 4.411 4.340 0.000 0.000 0.229 217 L C 1.692 178.624 176.870 0.103 0.000 1.225 217 L CA 0.078 54.982 54.840 0.105 0.000 0.829 217 L CB 0.104 42.237 42.059 0.123 0.000 1.195 217 L HN 0.141 nan 8.230 nan 0.000 0.548 218 L N -0.420 120.852 121.223 0.082 0.000 2.456 218 L HA -0.017 4.323 4.340 0.000 0.000 0.224 218 L C 1.129 178.024 176.870 0.042 0.000 1.148 218 L CA 0.692 55.565 54.840 0.055 0.000 0.825 218 L CB -0.532 41.549 42.059 0.037 0.000 0.937 218 L HN 0.476 nan 8.230 nan 0.000 0.450 219 R N -0.433 120.109 120.500 0.070 0.000 2.778 219 R HA 0.445 4.785 4.340 0.000 0.000 0.277 219 R C -0.798 175.533 176.300 0.051 0.000 0.977 219 R CA -0.404 55.691 56.100 -0.008 0.000 0.950 219 R CB 1.845 32.102 30.300 -0.072 0.000 1.165 219 R HN -0.144 nan 8.270 nan 0.000 0.474 220 S N 1.848 117.515 115.700 -0.055 0.000 2.525 220 S HA 0.451 4.921 4.470 0.000 0.000 0.290 220 S C -1.502 173.055 174.600 -0.073 0.000 1.152 220 S CA -0.386 57.894 58.200 0.134 0.000 1.072 220 S CB 0.871 64.240 63.200 0.282 0.000 1.027 220 S HN 0.411 nan 8.310 nan 0.000 0.500 221 Y N 1.502 121.839 120.300 0.062 0.000 2.391 221 Y HA 0.558 5.109 4.550 0.000 0.000 0.341 221 Y C -0.304 175.533 175.900 -0.105 0.000 0.965 221 Y CA -0.712 57.359 58.100 -0.049 0.000 1.067 221 Y CB 1.138 39.383 38.460 -0.359 0.000 1.199 221 Y HN 0.400 nan 8.280 nan 0.000 0.450 222 L N 3.119 124.472 121.223 0.216 0.000 2.365 222 L HA 0.837 5.177 4.340 0.000 0.000 0.273 222 L C -0.557 176.599 176.870 0.477 0.000 1.000 222 L CA -1.089 53.875 54.840 0.206 0.000 0.819 222 L CB 2.006 43.998 42.059 -0.111 0.000 1.284 222 L HN 0.742 nan 8.230 nan 0.000 0.418 223 A N 2.043 125.181 122.820 0.529 0.000 2.399 223 A HA 0.589 4.910 4.320 0.000 0.000 0.327 223 A C -0.136 177.538 177.584 0.149 0.000 1.367 223 A CA -0.486 51.714 52.037 0.272 0.000 0.842 223 A CB 0.580 19.565 19.000 -0.026 0.000 1.142 223 A HN 0.626 nan 8.150 nan 0.000 0.495 224 S N 1.087 116.913 115.700 0.210 0.000 2.499 224 S HA 0.693 5.163 4.470 0.000 0.000 0.279 224 S C -0.252 174.358 174.600 0.016 0.000 1.219 224 S CA -0.624 57.669 58.200 0.154 0.000 1.062 224 S CB 1.590 65.021 63.200 0.385 0.000 0.978 224 S HN 0.586 nan 8.310 nan 0.000 0.489 225 V N 2.020 121.841 119.914 -0.155 0.000 2.769 225 V HA 0.857 4.977 4.120 0.000 0.000 0.312 225 V C -0.157 175.730 176.094 -0.345 0.000 1.061 225 V CA -0.272 61.901 62.300 -0.210 0.000 0.931 225 V CB 2.220 33.935 31.823 -0.179 0.000 1.010 225 V HN 1.099 nan 8.190 nan 0.000 0.433 226 S N 2.305 117.817 115.700 -0.313 0.000 2.607 226 S HA 0.362 4.832 4.470 0.000 0.000 0.273 226 S C 0.224 174.665 174.600 -0.264 0.000 1.148 226 S CA -0.384 57.623 58.200 -0.322 0.000 0.833 226 S CB 2.131 65.110 63.200 -0.369 0.000 1.130 226 S HN 0.732 nan 8.310 nan 0.000 0.470 227 Q N 1.018 120.674 119.800 -0.239 0.000 2.364 227 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 227 Q C 0.853 176.769 176.000 -0.141 0.000 0.977 227 Q CA 2.099 57.774 55.803 -0.213 0.000 0.885 227 Q CB -0.100 28.596 28.738 -0.070 0.000 0.941 227 Q HN 0.738 nan 8.270 nan 0.000 0.464 228 D N -0.923 119.420 120.400 -0.095 0.000 2.344 228 D HA -0.069 4.572 4.640 0.000 0.000 0.242 228 D C -0.277 176.023 176.300 -0.000 0.000 1.159 228 D CA -0.029 53.946 54.000 -0.042 0.000 0.859 228 D CB -0.305 40.495 40.800 -0.001 0.000 0.925 228 D HN 0.241 nan 8.370 nan 0.000 0.510 229 R N -0.989 119.501 120.500 -0.017 0.000 3.847 229 R HA -0.176 4.165 4.340 0.000 0.000 0.304 229 R C -0.051 176.345 176.300 0.161 0.000 1.203 229 R CA 1.352 57.485 56.100 0.055 0.000 0.835 229 R CB -2.800 27.550 30.300 0.083 0.000 1.253 229 R HN 0.599 nan 8.270 nan 0.000 0.516 230 T N -3.864 110.758 114.554 0.114 0.000 2.932 230 T HA 0.617 4.968 4.350 0.000 0.000 0.289 230 T C -0.058 174.703 174.700 0.102 0.000 1.039 230 T CA -0.750 61.433 62.100 0.139 0.000 1.024 230 T CB 2.574 71.474 68.868 0.053 0.000 1.090 230 T HN 0.275 nan 8.240 nan 0.000 0.496 231 C N 2.662 121.983 119.300 0.035 0.000 2.417 231 C HA 0.819 5.280 4.460 0.000 0.000 0.324 231 C C -0.691 174.221 174.990 -0.130 0.000 1.240 231 C CA -0.912 58.075 59.018 -0.052 0.000 1.632 231 C CB -0.864 26.730 27.740 -0.243 0.000 2.241 231 C HN 0.907 nan 8.230 nan 0.000 0.499 232 I N 5.631 126.139 120.570 -0.103 0.000 2.474 232 I HA 0.438 4.608 4.170 0.000 0.000 0.294 232 I C -0.699 175.190 176.117 -0.379 0.000 1.005 232 I CA -0.541 60.516 61.300 -0.406 0.000 1.113 232 I CB 1.764 39.315 38.000 -0.748 0.000 1.289 232 I HN 0.459 nan 8.210 nan 0.000 0.436 233 I N 5.107 125.409 120.570 -0.447 0.000 2.312 233 I HA 0.195 4.365 4.170 0.000 0.000 0.290 233 I C -1.008 174.961 176.117 -0.246 0.000 1.008 233 I CA 0.059 61.235 61.300 -0.206 0.000 1.226 233 I CB 0.517 38.408 38.000 -0.182 0.000 1.371 233 I HN 0.351 nan 8.210 nan 0.000 0.468 234 W N 5.745 127.084 121.300 0.065 0.000 2.349 234 W HA 0.577 5.237 4.660 0.000 0.000 0.309 234 W C 0.260 176.951 176.519 0.288 0.000 1.083 234 W CA -0.662 56.757 57.345 0.123 0.000 1.224 234 W CB 1.235 30.641 29.460 -0.090 0.000 1.256 234 W HN 0.432 nan 8.180 nan 0.000 0.461 235 T N 0.199 114.995 114.554 0.403 0.000 2.888 235 T HA 0.593 4.943 4.350 0.000 0.000 0.284 235 T C -0.839 173.765 174.700 -0.161 0.000 1.017 235 T CA -1.002 61.127 62.100 0.049 0.000 1.022 235 T CB 2.272 71.020 68.868 -0.200 0.000 1.013 235 T HN 0.491 nan 8.240 nan 0.000 0.465 236 Q N 0.662 120.146 119.800 -0.526 0.000 2.304 236 Q HA 0.293 4.633 4.340 0.000 0.000 0.270 236 Q C -0.621 175.142 176.000 -0.395 0.000 1.035 236 Q CA -0.696 54.664 55.803 -0.737 0.000 0.781 236 Q CB 1.961 29.815 28.738 -1.473 0.000 1.261 236 Q HN 0.710 nan 8.270 nan 0.000 0.444 237 D N 1.636 121.868 120.400 -0.281 0.000 2.183 237 D HA -0.001 4.639 4.640 0.000 0.000 0.205 237 D C -0.080 176.146 176.300 -0.124 0.000 0.962 237 D CA 1.086 54.988 54.000 -0.163 0.000 0.849 237 D CB 0.396 41.127 40.800 -0.115 0.000 0.978 237 D HN 0.635 nan 8.370 nan 0.000 0.488 238 N N -0.440 118.172 118.700 -0.147 0.000 2.708 238 N HA 0.078 4.819 4.740 0.000 0.000 0.257 238 N C -0.759 174.692 175.510 -0.099 0.000 1.373 238 N CA -0.628 52.368 53.050 -0.090 0.000 0.843 238 N CB 2.030 40.481 38.487 -0.060 0.000 1.503 238 N HN -0.178 nan 8.380 nan 0.000 0.504 239 E N 0.597 120.774 120.200 -0.039 0.000 2.467 239 E HA -0.153 4.197 4.350 0.000 0.000 0.264 239 E C 0.166 176.745 176.600 -0.034 0.000 1.020 239 E CA 0.845 57.237 56.400 -0.013 0.000 0.945 239 E CB 0.423 30.135 29.700 0.020 0.000 0.942 239 E HN 0.683 nan 8.360 nan 0.000 0.449 240 Q N 1.478 121.267 119.800 -0.019 0.000 0.833 240 Q HA -0.278 4.062 4.340 0.000 0.000 0.346 240 Q C 0.339 176.288 176.000 -0.085 0.000 1.057 240 Q CA 0.732 56.519 55.803 -0.027 0.000 0.455 240 Q CB -1.807 26.923 28.738 -0.014 0.000 5.217 240 Q HN 1.368 nan 8.270 nan 0.000 0.410 241 G N -1.466 107.295 108.800 -0.066 0.000 2.796 241 G HA2 -0.034 3.926 3.960 0.000 0.000 0.226 241 G HA3 -0.034 3.926 3.960 0.000 0.000 0.226 241 G C -2.456 172.373 174.900 -0.118 0.000 1.381 241 G CA -0.265 44.783 45.100 -0.088 0.000 0.867 241 G HN 1.011 nan 8.290 nan 0.000 0.552 242 P HA 0.473 nan 4.420 nan 0.000 0.288 242 P C -0.859 176.379 177.300 -0.102 0.000 1.267 242 P CA -0.495 62.580 63.100 -0.042 0.000 0.815 242 P CB 0.614 32.314 31.700 -0.001 0.000 0.989 243 W N 2.708 124.023 121.300 0.024 0.000 2.311 243 W HA 0.298 4.958 4.660 0.000 0.000 0.310 243 W C 0.423 177.026 176.519 0.140 0.000 1.274 243 W CA -0.181 57.206 57.345 0.070 0.000 1.215 243 W CB 0.911 30.400 29.460 0.049 0.000 1.227 243 W HN 0.137 nan 8.180 nan 0.000 0.523 244 K N 3.156 123.759 120.400 0.338 0.000 2.211 244 K HA 0.233 4.553 4.320 0.000 0.000 0.275 244 K C -0.248 176.456 176.600 0.173 0.000 1.024 244 K CA -0.796 55.611 56.287 0.201 0.000 0.887 244 K CB 1.124 33.671 32.500 0.079 0.000 1.084 244 K HN 0.183 nan 8.250 nan 0.000 0.463 245 K N 1.584 122.002 120.400 0.029 0.000 2.276 245 K HA 0.236 4.556 4.320 0.000 0.000 0.283 245 K C -0.927 175.508 176.600 -0.275 0.000 1.044 245 K CA 0.000 56.076 56.287 -0.351 0.000 0.944 245 K CB 0.605 32.900 32.500 -0.342 0.000 1.012 245 K HN 0.525 nan 8.250 nan 0.000 0.472 246 T N 4.658 118.983 114.554 -0.382 0.000 2.949 246 T HA 0.220 4.570 4.350 0.000 0.000 0.300 246 T C -0.663 173.858 174.700 -0.300 0.000 0.988 246 T CA -0.659 61.320 62.100 -0.203 0.000 0.993 246 T CB 0.656 69.523 68.868 -0.001 0.000 0.984 246 T HN 0.499 nan 8.240 nan 0.000 0.442 247 L N 4.487 125.570 121.223 -0.232 0.000 2.360 247 L HA 0.248 4.588 4.340 0.000 0.000 0.276 247 L C 1.371 178.122 176.870 -0.197 0.000 1.121 247 L CA -0.430 54.267 54.840 -0.238 0.000 0.845 247 L CB 0.804 42.755 42.059 -0.181 0.000 1.143 247 L HN 0.634 nan 8.230 nan 0.000 0.452 248 L N 5.150 126.197 121.223 -0.295 0.000 1.989 248 L HA -0.129 4.211 4.340 0.000 0.000 0.211 248 L C 0.648 177.348 176.870 -0.283 0.000 1.071 248 L CA 1.823 56.426 54.840 -0.396 0.000 0.749 248 L CB -0.172 41.529 42.059 -0.596 0.000 0.890 248 L HN 0.692 nan 8.230 nan 0.000 0.431 249 K N -2.282 117.963 120.400 -0.259 0.000 2.498 249 K HA 0.291 4.611 4.320 0.000 0.000 0.254 249 K C 0.313 176.817 176.600 -0.161 0.000 0.933 249 K CA -0.577 55.597 56.287 -0.188 0.000 0.806 249 K CB 1.387 33.730 32.500 -0.262 0.000 1.301 249 K HN -0.053 nan 8.250 nan 0.000 0.432 250 E N 1.073 121.212 120.200 -0.101 0.000 2.077 250 E HA -0.140 4.210 4.350 0.000 0.000 0.193 250 E C -0.488 176.049 176.600 -0.106 0.000 0.989 250 E CA 1.445 57.792 56.400 -0.088 0.000 0.800 250 E CB 0.104 29.773 29.700 -0.052 0.000 0.746 250 E HN 0.598 nan 8.360 nan 0.000 0.452 251 E N 1.364 121.486 120.200 -0.129 0.000 2.390 251 E HA 0.116 4.466 4.350 0.000 0.000 0.261 251 E C -0.368 176.115 176.600 -0.194 0.000 1.076 251 E CA 0.021 56.339 56.400 -0.137 0.000 0.905 251 E CB 0.598 30.220 29.700 -0.130 0.000 0.984 251 E HN -0.060 nan 8.360 nan 0.000 0.427 252 K N 1.265 121.591 120.400 -0.123 0.000 2.258 252 K HA 0.196 4.516 4.320 0.000 0.000 0.264 252 K C -0.329 176.206 176.600 -0.108 0.000 1.007 252 K CA -0.288 55.955 56.287 -0.073 0.000 0.941 252 K CB 0.383 32.877 32.500 -0.010 0.000 0.966 252 K HN 0.318 nan 8.250 nan 0.000 0.480 253 F N 2.323 122.267 119.950 -0.010 0.000 2.406 253 F HA 0.078 4.605 4.527 0.000 0.000 0.327 253 F C -0.786 175.028 175.800 0.024 0.000 1.153 253 F CA -1.487 56.524 58.000 0.018 0.000 1.218 253 F CB 0.395 39.404 39.000 0.015 0.000 1.215 253 F HN 0.501 nan 8.300 nan 0.000 0.570 254 P HA -0.102 nan 4.420 nan 0.000 0.222 254 P C -0.342 177.042 177.300 0.139 0.000 1.147 254 P CA 1.436 64.625 63.100 0.149 0.000 0.790 254 P CB 0.356 32.143 31.700 0.145 0.000 0.780 255 D N -2.256 118.246 120.400 0.170 0.000 2.609 255 D HA 0.159 4.799 4.640 0.000 0.000 0.239 255 D C -0.946 175.410 176.300 0.092 0.000 1.229 255 D CA -0.866 53.214 54.000 0.134 0.000 0.808 255 D CB 1.945 42.838 40.800 0.156 0.000 1.448 255 D HN -0.407 nan 8.370 nan 0.000 0.433 256 V N 2.357 122.293 119.914 0.038 0.000 2.644 256 V HA -0.062 4.059 4.120 0.000 0.000 0.303 256 V C 0.525 176.453 176.094 -0.277 0.000 1.058 256 V CA 0.641 62.840 62.300 -0.169 0.000 1.228 256 V CB -0.431 31.214 31.823 -0.297 0.000 0.861 256 V HN 0.323 nan 8.190 nan 0.000 0.484 257 L N 5.227 126.256 121.223 -0.323 0.000 2.380 257 L HA 0.175 4.515 4.340 0.000 0.000 0.273 257 L C 0.469 177.080 176.870 -0.431 0.000 1.138 257 L CA 0.270 54.934 54.840 -0.295 0.000 0.832 257 L CB 0.813 42.685 42.059 -0.312 0.000 1.124 257 L HN 0.741 nan 8.230 nan 0.000 0.454 258 W N 1.084 122.321 121.300 -0.104 0.000 3.063 258 W HA 0.232 4.892 4.660 0.000 0.000 0.246 258 W C 0.667 177.134 176.519 -0.086 0.000 1.145 258 W CA -0.249 57.047 57.345 -0.082 0.000 1.510 258 W CB 0.552 29.980 29.460 -0.053 0.000 0.904 258 W HN 0.270 nan 8.180 nan 0.000 0.679 259 R N 0.341 120.915 120.500 0.123 0.000 2.808 259 R HA 0.792 5.132 4.340 0.000 0.000 0.272 259 R C -1.105 175.167 176.300 -0.046 0.000 0.995 259 R CA -0.850 55.278 56.100 0.048 0.000 0.917 259 R CB 1.530 31.876 30.300 0.076 0.000 1.217 259 R HN -0.141 nan 8.270 nan 0.000 0.471 260 A N 0.333 123.112 122.820 -0.069 0.000 2.488 260 A HA 0.635 4.955 4.320 0.000 0.000 0.298 260 A C -1.207 176.279 177.584 -0.163 0.000 1.044 260 A CA -0.540 51.392 52.037 -0.176 0.000 0.693 260 A CB 2.037 20.901 19.000 -0.227 0.000 1.272 260 A HN 0.518 nan 8.150 nan 0.000 0.402 261 S N 1.038 116.582 115.700 -0.261 0.000 2.572 261 S HA 0.677 5.147 4.470 0.000 0.000 0.274 261 S C -1.766 172.722 174.600 -0.188 0.000 1.150 261 S CA -0.336 57.793 58.200 -0.118 0.000 0.944 261 S CB 0.534 63.740 63.200 0.010 0.000 1.071 261 S HN 0.628 nan 8.310 nan 0.000 0.479 262 W N 3.189 124.581 121.300 0.154 0.000 2.449 262 W HA 0.524 5.184 4.660 0.000 0.000 0.331 262 W C 0.861 177.464 176.519 0.142 0.000 1.119 262 W CA -0.676 56.763 57.345 0.156 0.000 1.240 262 W CB 1.377 30.950 29.460 0.187 0.000 1.251 262 W HN 0.763 nan 8.180 nan 0.000 0.576 263 S N 2.009 117.957 115.700 0.414 0.000 2.593 263 S HA 0.173 4.643 4.470 0.000 0.000 0.269 263 S C 0.908 175.649 174.600 0.234 0.000 1.334 263 S CA -0.644 57.713 58.200 0.261 0.000 1.015 263 S CB 0.742 64.072 63.200 0.217 0.000 0.912 263 S HN 0.559 nan 8.310 nan 0.000 0.541 264 L N 0.717 122.037 121.223 0.162 0.000 2.083 264 L HA -0.001 4.339 4.340 0.000 0.000 0.209 264 L C 1.092 178.032 176.870 0.115 0.000 1.083 264 L CA 1.295 56.214 54.840 0.131 0.000 0.752 264 L CB -1.083 41.024 42.059 0.080 0.000 0.899 264 L HN 0.981 nan 8.230 nan 0.000 0.433 265 S N -2.321 113.441 115.700 0.104 0.000 2.566 265 S HA 0.643 5.113 4.470 0.000 0.000 0.273 265 S C -0.027 174.624 174.600 0.085 0.000 1.157 265 S CA -0.066 58.185 58.200 0.084 0.000 0.938 265 S CB 2.212 65.450 63.200 0.063 0.000 1.087 265 S HN 0.359 nan 8.310 nan 0.000 0.474 266 G N 2.146 110.991 108.800 0.075 0.000 2.705 266 G HA2 -0.111 3.849 3.960 0.000 0.000 0.193 266 G HA3 -0.111 3.849 3.960 0.000 0.000 0.193 266 G C 0.240 175.186 174.900 0.076 0.000 1.015 266 G CA 0.080 45.224 45.100 0.073 0.000 0.743 266 G HN 1.708 nan 8.290 nan 0.000 0.476 267 N N -0.782 117.981 118.700 0.106 0.000 2.780 267 N HA -0.140 4.600 4.740 0.000 0.000 0.247 267 N C -0.166 175.606 175.510 0.436 0.000 1.076 267 N CA 1.028 54.140 53.050 0.103 0.000 0.688 267 N CB -1.250 37.099 38.487 -0.231 0.000 0.957 267 N HN 0.983 nan 8.380 nan 0.000 0.551 268 V N 0.642 120.843 119.914 0.478 0.000 2.612 268 V HA 0.565 4.685 4.120 0.000 0.000 0.301 268 V C 0.362 176.705 176.094 0.414 0.000 1.046 268 V CA -0.880 61.694 62.300 0.456 0.000 0.946 268 V CB 1.712 33.693 31.823 0.263 0.000 1.003 268 V HN 0.231 nan 8.190 nan 0.000 0.459 269 L N 3.972 125.345 121.223 0.249 0.000 2.287 269 L HA 0.767 5.107 4.340 0.000 0.000 0.287 269 L C 0.242 177.106 176.870 -0.009 0.000 1.022 269 L CA -0.477 54.282 54.840 -0.135 0.000 0.814 269 L CB 0.981 42.878 42.059 -0.270 0.000 1.217 269 L HN 0.755 nan 8.230 nan 0.000 0.420 270 A N 5.950 128.709 122.820 -0.102 0.000 2.341 270 A HA 0.595 4.915 4.320 0.000 0.000 0.326 270 A C -0.991 176.554 177.584 -0.065 0.000 1.402 270 A CA -0.368 51.654 52.037 -0.024 0.000 0.957 270 A CB 0.000 19.002 19.000 0.002 0.000 1.151 270 A HN 0.628 nan 8.150 nan 0.000 0.533 271 L N 2.696 123.916 121.223 -0.006 0.000 2.298 271 L HA 0.454 4.794 4.340 0.000 0.000 0.284 271 L C -0.066 176.784 176.870 -0.033 0.000 1.013 271 L CA 0.406 55.206 54.840 -0.067 0.000 0.824 271 L CB 1.777 43.779 42.059 -0.095 0.000 1.221 271 L HN 0.530 nan 8.230 nan 0.000 0.418 272 S N 2.836 118.520 115.700 -0.027 0.000 2.438 272 S HA 0.768 5.238 4.470 0.000 0.000 0.293 272 S C 0.255 174.889 174.600 0.058 0.000 1.141 272 S CA -0.531 57.687 58.200 0.029 0.000 1.080 272 S CB 1.287 64.524 63.200 0.062 0.000 0.978 272 S HN 0.781 nan 8.310 nan 0.000 0.479 273 G N 1.137 109.977 108.800 0.067 0.000 2.509 273 G HA2 0.536 4.496 3.960 0.000 0.000 0.328 273 G HA3 0.536 4.496 3.960 0.000 0.000 0.328 273 G C 0.832 175.888 174.900 0.260 0.000 1.194 273 G CA -0.679 44.492 45.100 0.119 0.000 0.967 273 G HN 0.739 nan 8.290 nan 0.000 0.488 274 G N -0.522 108.488 108.800 0.351 0.000 2.598 274 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 274 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 274 G C 0.942 175.952 174.900 0.184 0.000 1.131 274 G CA 1.095 46.416 45.100 0.368 0.000 0.785 274 G HN 0.667 nan 8.290 nan 0.000 0.539 275 D N -0.210 120.281 120.400 0.152 0.000 2.319 275 D HA -0.009 4.632 4.640 0.000 0.000 0.230 275 D C 0.804 177.153 176.300 0.082 0.000 1.094 275 D CA -0.394 53.673 54.000 0.111 0.000 0.856 275 D CB -0.831 40.042 40.800 0.122 0.000 0.915 275 D HN 0.249 nan 8.370 nan 0.000 0.517 276 N N -0.515 118.228 118.700 0.072 0.000 2.714 276 N HA -0.258 4.482 4.740 0.000 0.000 0.250 276 N C -0.862 174.675 175.510 0.045 0.000 1.117 276 N CA 0.832 53.906 53.050 0.040 0.000 0.719 276 N CB -0.741 37.757 38.487 0.018 0.000 1.081 276 N HN 0.155 nan 8.380 nan 0.000 0.557 277 K N 0.181 120.621 120.400 0.066 0.000 2.394 277 K HA 0.498 4.818 4.320 0.000 0.000 0.260 277 K C -0.880 175.762 176.600 0.070 0.000 0.967 277 K CA -0.717 55.610 56.287 0.067 0.000 0.855 277 K CB 1.395 33.948 32.500 0.089 0.000 1.101 277 K HN 0.021 nan 8.250 nan 0.000 0.433 278 V N 3.632 123.577 119.914 0.051 0.000 2.649 278 V HA 0.420 4.540 4.120 0.000 0.000 0.292 278 V C -0.092 176.040 176.094 0.062 0.000 1.055 278 V CA -0.394 61.937 62.300 0.051 0.000 1.023 278 V CB 1.294 33.138 31.823 0.033 0.000 0.992 278 V HN 0.968 nan 8.190 nan 0.000 0.480 279 T N 3.018 117.633 114.554 0.102 0.000 2.881 279 T HA 0.698 5.048 4.350 0.000 0.000 0.291 279 T C -0.937 173.804 174.700 0.068 0.000 0.990 279 T CA -0.644 61.508 62.100 0.088 0.000 0.976 279 T CB 0.965 70.038 68.868 0.341 0.000 0.970 279 T HN 0.329 nan 8.240 nan 0.000 0.438 280 L N 3.154 124.293 121.223 -0.139 0.000 2.282 280 L HA 0.676 5.016 4.340 0.000 0.000 0.288 280 L C -0.941 175.825 176.870 -0.173 0.000 1.033 280 L CA -0.770 54.047 54.840 -0.039 0.000 0.807 280 L CB 0.859 42.911 42.059 -0.012 0.000 1.209 280 L HN 0.646 nan 8.230 nan 0.000 0.423 281 W N 3.127 124.517 121.300 0.150 0.000 2.761 281 W HA 0.647 5.307 4.660 0.000 0.000 0.340 281 W C -0.314 176.457 176.519 0.420 0.000 1.072 281 W CA -0.664 56.850 57.345 0.281 0.000 1.215 281 W CB 1.748 31.393 29.460 0.308 0.000 1.420 281 W HN 0.329 nan 8.180 nan 0.000 0.519 282 K N 0.164 120.935 120.400 0.618 0.000 2.466 282 K HA 0.659 4.979 4.320 0.000 0.000 0.260 282 K C -1.212 175.324 176.600 -0.108 0.000 1.011 282 K CA -1.057 55.423 56.287 0.322 0.000 0.871 282 K CB 2.608 35.187 32.500 0.131 0.000 1.404 282 K HN 0.473 nan 8.250 nan 0.000 0.450 283 E N 1.503 121.288 120.200 -0.691 0.000 2.175 283 E HA 0.142 4.492 4.350 0.000 0.000 0.278 283 E C -0.961 175.373 176.600 -0.444 0.000 0.969 283 E CA -0.776 54.970 56.400 -1.090 0.000 0.796 283 E CB 0.990 29.873 29.700 -1.362 0.000 1.104 283 E HN 0.690 nan 8.360 nan 0.000 0.395 284 N N 3.335 121.841 118.700 -0.322 0.000 2.604 284 N HA 0.109 4.849 4.740 0.000 0.000 0.297 284 N C 0.886 176.329 175.510 -0.111 0.000 1.266 284 N CA -0.582 52.379 53.050 -0.148 0.000 0.961 284 N CB 0.290 38.734 38.487 -0.072 0.000 1.166 284 N HN 0.541 nan 8.380 nan 0.000 0.601 285 L N -0.715 120.473 121.223 -0.059 0.000 2.081 285 L HA -0.156 4.184 4.340 0.000 0.000 0.212 285 L C 1.521 178.375 176.870 -0.027 0.000 1.080 285 L CA 1.504 56.322 54.840 -0.036 0.000 0.754 285 L CB -0.302 41.745 42.059 -0.020 0.000 0.893 285 L HN 0.598 nan 8.230 nan 0.000 0.433 286 E N -0.558 119.627 120.200 -0.025 0.000 2.481 286 E HA 0.026 4.376 4.350 0.000 0.000 0.195 286 E C 1.451 178.048 176.600 -0.004 0.000 1.047 286 E CA 0.838 57.234 56.400 -0.008 0.000 0.867 286 E CB 0.151 29.853 29.700 0.004 0.000 0.858 286 E HN 0.497 nan 8.360 nan 0.000 0.513 287 G N 1.566 110.345 108.800 -0.035 0.000 2.132 287 G HA2 -0.263 3.697 3.960 0.000 0.000 0.228 287 G HA3 -0.263 3.697 3.960 0.000 0.000 0.228 287 G C 0.082 174.986 174.900 0.007 0.000 1.000 287 G CA 0.330 45.418 45.100 -0.020 0.000 0.693 287 G HN 0.165 nan 8.290 nan 0.000 0.515 288 K N -1.197 119.182 120.400 -0.035 0.000 2.185 288 K HA 0.757 5.078 4.320 0.000 0.000 0.240 288 K C -0.462 176.123 176.600 -0.026 0.000 0.983 288 K CA -0.651 55.684 56.287 0.078 0.000 0.873 288 K CB 0.848 33.402 32.500 0.090 0.000 1.118 288 K HN 0.202 nan 8.250 nan 0.000 0.441 289 W N 1.377 122.758 121.300 0.136 0.000 2.606 289 W HA 0.392 5.052 4.660 0.000 0.000 0.332 289 W C -0.302 176.439 176.519 0.371 0.000 1.052 289 W CA -0.339 57.146 57.345 0.235 0.000 1.223 289 W CB 1.263 30.834 29.460 0.186 0.000 1.383 289 W HN 0.532 nan 8.180 nan 0.000 0.524 290 E N 1.778 122.349 120.200 0.618 0.000 2.408 290 E HA 0.566 4.916 4.350 0.000 0.000 0.275 290 E C -2.859 173.892 176.600 0.251 0.000 0.935 290 E CA -2.570 54.094 56.400 0.440 0.000 0.775 290 E CB 2.096 31.910 29.700 0.188 0.000 1.277 290 E HN -0.071 nan 8.360 nan 0.000 0.455 291 P HA 0.091 nan 4.420 nan 0.000 0.269 291 P C -1.028 176.178 177.300 -0.156 0.000 1.211 291 P CA 0.353 63.181 63.100 -0.454 0.000 0.781 291 P CB 0.639 32.072 31.700 -0.444 0.000 0.877 292 A N 0.000 122.730 122.820 -0.151 0.000 2.254 292 A HA 0.000 4.320 4.320 0.000 0.000 0.244 292 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 292 A CB 0.000 19.026 19.000 0.043 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486