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 1s80_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLTLDVWQHI RQEAKELAEN EPXLASFFHS TILKHQNLGG ALSYLLANKL DATA SEQUENCE ANPIXPAISL REIIEEAYQS NPSIIDCAAC DIQAVRHRDP AVELWSTPLL DATA SEQUENCE YLKGFHAIQS YRITHYLWNQ NRKSLALYLQ NQISVAFDVD IHPAAKIGHG DATA SEQUENCE IXFDHATGIV VGETSVIEND VSILQGVTLG GTGKESGDRH PKVREGVXIG DATA SEQUENCE AGAKILGNIE VGKYAKIGAN SVVLNPVPEY ATAAGVPARI V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.575 174.600 -0.042 0.000 1.055 0 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 0 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 1 L N 2.567 123.768 121.223 -0.037 0.000 2.027 1 L HA -0.071 4.253 4.340 -0.027 0.000 0.206 1 L C 2.234 179.086 176.870 -0.031 0.000 1.074 1 L CA 2.240 57.063 54.840 -0.029 0.000 0.745 1 L CB -0.827 41.230 42.059 -0.005 0.000 0.898 1 L HN 0.910 nan 8.230 nan 0.000 0.433 2 T N 0.646 115.182 114.554 -0.030 0.000 2.592 2 T HA -0.257 4.077 4.350 -0.027 0.000 0.267 2 T C 1.857 176.567 174.700 0.016 0.000 1.060 2 T CA 1.605 63.691 62.100 -0.022 0.000 1.167 2 T CB -0.293 68.533 68.868 -0.071 0.000 0.863 2 T HN 0.110 nan 8.240 nan 0.000 0.431 3 L N 1.289 122.510 121.223 -0.003 0.000 2.141 3 L HA -0.035 4.290 4.340 -0.027 0.000 0.209 3 L C 2.327 179.183 176.870 -0.022 0.000 1.094 3 L CA 1.541 56.402 54.840 0.036 0.000 0.763 3 L CB -1.380 40.680 42.059 0.001 0.000 0.908 3 L HN 0.281 nan 8.230 nan 0.000 0.437 4 D N -0.471 119.872 120.400 -0.095 0.000 2.117 4 D HA -0.108 4.516 4.640 -0.027 0.000 0.198 4 D C 2.342 178.447 176.300 -0.326 0.000 0.982 4 D CA 0.945 54.812 54.000 -0.222 0.000 0.828 4 D CB 0.412 41.104 40.800 -0.180 0.000 0.967 4 D HN 0.119 nan 8.370 nan 0.000 0.464 5 V N 0.952 120.734 119.914 -0.219 0.000 2.307 5 V HA -0.192 3.912 4.120 -0.027 0.000 0.245 5 V C 2.229 178.286 176.094 -0.062 0.000 1.045 5 V CA 1.295 63.454 62.300 -0.235 0.000 1.024 5 V CB -0.543 31.266 31.823 -0.023 0.000 0.651 5 V HN 0.410 nan 8.190 nan 0.000 0.449 6 W N 0.415 121.617 121.300 -0.164 0.000 2.317 6 W HA -0.282 4.363 4.660 -0.025 0.000 0.318 6 W C 2.542 178.967 176.519 -0.157 0.000 1.227 6 W CA 1.959 59.229 57.345 -0.125 0.000 1.269 6 W CB -0.166 29.232 29.460 -0.104 0.000 1.155 6 W HN 0.234 nan 8.180 nan 0.000 0.484 7 Q N -0.570 119.052 119.800 -0.296 0.000 2.170 7 Q HA -0.205 4.119 4.340 -0.027 0.000 0.203 7 Q C 1.965 177.686 176.000 -0.464 0.000 0.976 7 Q CA 1.380 56.919 55.803 -0.441 0.000 0.858 7 Q CB -0.821 27.707 28.738 -0.350 0.000 0.907 7 Q HN 0.520 nan 8.270 nan 0.000 0.433 8 H N -0.261 118.563 119.070 -0.410 0.000 2.389 8 H HA -0.021 4.519 4.556 -0.027 0.000 0.299 8 H C 2.186 177.339 175.328 -0.292 0.000 1.081 8 H CA 0.903 56.704 56.048 -0.412 0.000 1.345 8 H CB -0.005 29.256 29.762 -0.835 0.000 1.393 8 H HN 0.223 nan 8.280 nan 0.000 0.520 9 I N 0.510 120.960 120.570 -0.199 0.000 2.202 9 I HA -0.235 3.919 4.170 -0.027 0.000 0.242 9 I C 2.671 178.563 176.117 -0.376 0.000 1.091 9 I CA 0.920 62.096 61.300 -0.206 0.000 1.368 9 I CB -0.098 37.811 38.000 -0.152 0.000 1.058 9 I HN 0.118 nan 8.210 nan 0.000 0.410 10 R N 0.427 120.545 120.500 -0.637 0.000 2.096 10 R HA -0.242 4.082 4.340 -0.027 0.000 0.240 10 R C 2.287 178.368 176.300 -0.365 0.000 1.139 10 R CA 1.649 57.397 56.100 -0.586 0.000 0.952 10 R CB -0.522 29.355 30.300 -0.705 0.000 0.854 10 R HN 0.495 nan 8.270 nan 0.000 0.436 11 Q N 0.391 120.014 119.800 -0.295 0.000 2.124 11 Q HA -0.181 4.143 4.340 -0.027 0.000 0.202 11 Q C 1.933 177.834 176.000 -0.164 0.000 0.977 11 Q CA 1.515 57.201 55.803 -0.195 0.000 0.850 11 Q CB 0.030 28.683 28.738 -0.142 0.000 0.901 11 Q HN 0.469 nan 8.270 nan 0.000 0.429 12 E N 0.320 120.428 120.200 -0.153 0.000 2.106 12 E HA -0.149 4.185 4.350 -0.027 0.000 0.192 12 E C 1.973 178.408 176.600 -0.275 0.000 0.984 12 E CA 0.775 57.085 56.400 -0.149 0.000 0.806 12 E CB -0.099 29.555 29.700 -0.076 0.000 0.750 12 E HN 0.344 nan 8.360 nan 0.000 0.458 13 A N 1.913 124.534 122.820 -0.332 0.000 1.865 13 A HA -0.267 4.037 4.320 -0.027 0.000 0.217 13 A C 1.964 179.281 177.584 -0.444 0.000 1.191 13 A CA 1.686 53.438 52.037 -0.475 0.000 0.623 13 A CB -0.409 18.376 19.000 -0.358 0.000 0.826 13 A HN 0.048 nan 8.150 nan 0.000 0.444 14 K N -0.428 119.785 120.400 -0.312 0.000 2.059 14 K HA -0.237 4.067 4.320 -0.027 0.000 0.212 14 K C 2.002 178.501 176.600 -0.169 0.000 1.050 14 K CA 2.061 58.218 56.287 -0.216 0.000 0.927 14 K CB -0.232 32.169 32.500 -0.165 0.000 0.714 14 K HN 0.670 nan 8.250 nan 0.000 0.447 15 E N 0.391 120.484 120.200 -0.179 0.000 2.112 15 E HA -0.100 4.234 4.350 -0.027 0.000 0.190 15 E C 2.087 178.594 176.600 -0.156 0.000 0.979 15 E CA 0.653 56.975 56.400 -0.130 0.000 0.814 15 E CB 0.032 29.670 29.700 -0.103 0.000 0.762 15 E HN 0.239 nan 8.360 nan 0.000 0.460 16 L N 0.674 121.715 121.223 -0.304 0.000 2.056 16 L HA -0.115 4.209 4.340 -0.027 0.000 0.207 16 L C 2.637 179.370 176.870 -0.229 0.000 1.078 16 L CA 0.849 55.465 54.840 -0.372 0.000 0.749 16 L CB -0.505 41.064 42.059 -0.817 0.000 0.901 16 L HN 0.121 nan 8.230 nan 0.000 0.433 17 A N 0.261 122.924 122.820 -0.261 0.000 1.892 17 A HA -0.271 4.033 4.320 -0.027 0.000 0.218 17 A C 2.160 179.817 177.584 0.121 0.000 1.188 17 A CA 2.035 54.147 52.037 0.125 0.000 0.631 17 A CB -0.538 18.551 19.000 0.148 0.000 0.822 17 A HN 0.436 nan 8.150 nan 0.000 0.447 18 E N -0.156 120.068 120.200 0.040 0.000 2.118 18 E HA -0.150 4.184 4.350 -0.027 0.000 0.195 18 E C 1.579 178.210 176.600 0.051 0.000 0.992 18 E CA 1.316 57.742 56.400 0.044 0.000 0.804 18 E CB -0.102 29.606 29.700 0.012 0.000 0.741 18 E HN 0.617 nan 8.360 nan 0.000 0.458 19 N N 0.306 119.033 118.700 0.045 0.000 2.424 19 N HA -0.064 4.660 4.740 -0.027 0.000 0.178 19 N C 0.121 175.687 175.510 0.093 0.000 1.060 19 N CA 0.498 53.581 53.050 0.055 0.000 0.901 19 N CB 0.566 39.074 38.487 0.035 0.000 0.979 19 N HN -0.011 nan 8.380 nan 0.000 0.451 20 E N 1.238 121.526 120.200 0.148 0.000 2.914 20 E HA 0.257 4.591 4.350 -0.027 0.000 0.246 20 E C -2.525 174.198 176.600 0.204 0.000 1.146 20 E CA -2.383 54.129 56.400 0.188 0.000 0.803 20 E CB 1.063 30.924 29.700 0.268 0.000 1.409 20 E HN 0.015 nan 8.360 nan 0.000 0.392 24 A N -0.635 122.354 122.820 0.282 0.000 1.898 24 A HA -0.105 4.199 4.320 -0.027 0.000 0.216 24 A C 2.247 180.040 177.584 0.349 0.000 1.181 24 A CA 2.289 54.563 52.037 0.396 0.000 0.620 24 A CB -0.297 18.873 19.000 0.282 0.000 0.819 24 A HN 0.303 nan 8.150 nan 0.000 0.442 25 S N -1.138 114.689 115.700 0.213 0.000 2.382 25 S HA -0.131 4.323 4.470 -0.027 0.000 0.228 25 S C 1.619 176.336 174.600 0.194 0.000 1.027 25 S CA 1.443 59.747 58.200 0.173 0.000 0.991 25 S CB -0.498 62.770 63.200 0.113 0.000 0.823 25 S HN 0.635 nan 8.310 nan 0.000 0.469 26 F N 1.818 121.759 119.950 -0.015 0.000 2.069 26 F HA -0.111 4.399 4.527 -0.027 0.000 0.298 26 F C 1.650 177.395 175.800 -0.092 0.000 1.113 26 F CA 1.307 59.247 58.000 -0.100 0.000 1.214 26 F CB -0.834 38.020 39.000 -0.244 0.000 0.978 26 F HN 0.213 nan 8.300 nan 0.000 0.474 27 F N -0.443 119.428 119.950 -0.133 0.000 2.216 27 F HA -0.232 4.278 4.527 -0.027 0.000 0.300 27 F C 2.779 178.417 175.800 -0.270 0.000 1.085 27 F CA 1.506 59.331 58.000 -0.291 0.000 1.326 27 F CB -0.674 38.243 39.000 -0.138 0.000 1.027 27 F HN 0.117 nan 8.300 nan 0.000 0.497 28 H N -0.494 118.595 119.070 0.032 0.000 2.333 28 H HA -0.090 4.450 4.556 -0.027 0.000 0.302 28 H C 2.469 177.700 175.328 -0.162 0.000 1.075 28 H CA 1.858 57.879 56.048 -0.045 0.000 1.348 28 H CB -0.288 29.470 29.762 -0.007 0.000 1.393 28 H HN 0.248 nan 8.280 nan 0.000 0.509 29 S N -0.390 115.272 115.700 -0.062 0.000 2.461 29 S HA -0.046 4.408 4.470 -0.027 0.000 0.228 29 S C 1.998 176.243 174.600 -0.591 0.000 1.005 29 S CA 1.000 59.050 58.200 -0.249 0.000 0.942 29 S CB -0.156 63.008 63.200 -0.060 0.000 0.776 29 S HN 0.206 nan 8.310 nan 0.000 0.514 30 T N 1.959 116.241 114.554 -0.453 0.000 2.852 30 T HA 0.341 4.675 4.350 -0.027 0.000 0.256 30 T C 1.589 176.252 174.700 -0.061 0.000 1.038 30 T CA 1.034 62.889 62.100 -0.407 0.000 1.141 30 T CB -0.166 68.414 68.868 -0.479 0.000 0.869 30 T HN 0.357 nan 8.240 nan 0.000 0.439 31 I N -0.438 120.082 120.570 -0.084 0.000 3.393 31 I HA 0.207 4.361 4.170 -0.027 0.000 0.250 31 I C 1.858 177.992 176.117 0.028 0.000 1.122 31 I CA 0.236 61.593 61.300 0.094 0.000 1.484 31 I CB 0.018 37.989 38.000 -0.048 0.000 1.468 31 I HN 0.021 nan 8.210 nan 0.000 0.461 32 L N 1.383 122.512 121.223 -0.158 0.000 2.201 32 L HA -0.155 4.169 4.340 -0.027 0.000 0.212 32 L C 1.929 178.752 176.870 -0.078 0.000 1.105 32 L CA 1.283 56.012 54.840 -0.185 0.000 0.775 32 L CB -0.427 41.390 42.059 -0.403 0.000 0.913 32 L HN 0.320 nan 8.230 nan 0.000 0.440 33 K N -1.461 118.857 120.400 -0.136 0.000 2.437 33 K HA 0.083 4.387 4.320 -0.027 0.000 0.198 33 K C -0.136 176.370 176.600 -0.156 0.000 1.024 33 K CA 0.082 56.292 56.287 -0.129 0.000 1.148 33 K CB -0.132 32.279 32.500 -0.147 0.000 0.860 33 K HN 0.252 nan 8.250 nan 0.000 0.515 34 H N 0.697 119.833 119.070 0.111 0.000 2.457 34 H HA 0.205 4.745 4.556 -0.026 0.000 0.335 34 H C 0.385 175.837 175.328 0.207 0.000 1.115 34 H CA -1.071 55.049 56.048 0.119 0.000 1.219 34 H CB 1.817 31.631 29.762 0.087 0.000 1.471 34 H HN 0.021 nan 8.280 nan 0.000 0.491 35 Q N 1.550 121.483 119.800 0.222 0.000 2.083 35 Q HA -0.050 4.274 4.340 -0.027 0.000 0.198 35 Q C 0.211 176.246 176.000 0.058 0.000 0.969 35 Q CA 0.972 56.871 55.803 0.160 0.000 0.838 35 Q CB -0.071 28.706 28.738 0.064 0.000 0.900 35 Q HN 0.670 nan 8.270 nan 0.000 0.436 36 N N -1.283 117.230 118.700 -0.310 0.000 2.761 36 N HA 0.134 4.858 4.740 -0.027 0.000 0.283 36 N C 0.320 174.928 175.510 -1.502 0.000 1.377 36 N CA -0.666 51.828 53.050 -0.927 0.000 0.791 36 N CB 0.328 38.516 38.487 -0.498 0.000 1.540 36 N HN -0.103 nan 8.380 nan 0.000 0.539 37 L N 0.220 120.560 121.223 -1.473 0.000 2.046 37 L HA 0.177 4.501 4.340 -0.027 0.000 0.208 37 L C 2.022 178.584 176.870 -0.512 0.000 1.077 37 L CA 2.361 56.625 54.840 -0.961 0.000 0.747 37 L CB -1.163 40.623 42.059 -0.454 0.000 0.896 37 L HN 0.874 nan 8.230 nan 0.000 0.432 38 G N -1.109 107.429 108.800 -0.438 0.000 2.469 38 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.219 38 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.219 38 G C 1.538 176.384 174.900 -0.089 0.000 1.150 38 G CA 0.670 45.616 45.100 -0.256 0.000 0.763 38 G HN 0.588 nan 8.290 nan 0.000 0.561 39 G N 0.883 109.532 108.800 -0.251 0.000 2.422 39 G HA2 0.070 4.014 3.960 -0.027 0.000 0.218 39 G HA3 0.070 4.014 3.960 -0.027 0.000 0.218 39 G C 1.986 176.548 174.900 -0.563 0.000 1.146 39 G CA 1.477 46.348 45.100 -0.382 0.000 0.769 39 G HN 0.669 nan 8.290 nan 0.000 0.547 40 A N -0.028 122.577 122.820 -0.358 0.000 1.970 40 A HA 0.296 4.600 4.320 -0.027 0.000 0.216 40 A C 2.308 179.941 177.584 0.082 0.000 1.170 40 A CA 0.781 52.778 52.037 -0.067 0.000 0.645 40 A CB -0.244 18.867 19.000 0.184 0.000 0.816 40 A HN 0.345 nan 8.150 nan 0.000 0.447 41 L N 0.272 121.539 121.223 0.072 0.000 2.095 41 L HA -0.123 4.201 4.340 -0.027 0.000 0.204 41 L C 3.002 179.989 176.870 0.194 0.000 1.080 41 L CA 1.757 56.704 54.840 0.178 0.000 0.759 41 L CB -0.359 41.797 42.059 0.162 0.000 0.914 41 L HN 0.615 nan 8.230 nan 0.000 0.439 42 S N -1.069 114.745 115.700 0.189 0.000 2.368 42 S HA -0.312 4.142 4.470 -0.027 0.000 0.225 42 S C 1.972 176.611 174.600 0.064 0.000 1.030 42 S CA 1.285 59.523 58.200 0.064 0.000 0.999 42 S CB -0.995 62.192 63.200 -0.022 0.000 0.844 42 S HN 0.517 nan 8.310 nan 0.000 0.459 43 Y N 1.977 122.254 120.300 -0.039 0.000 2.114 43 Y HA -0.030 4.504 4.550 -0.027 0.000 0.284 43 Y C 2.212 178.150 175.900 0.063 0.000 1.143 43 Y CA 1.616 59.728 58.100 0.019 0.000 1.135 43 Y CB -0.389 38.107 38.460 0.060 0.000 0.980 43 Y HN 0.197 nan 8.280 nan 0.000 0.499 44 L N -0.476 120.944 121.223 0.329 0.000 1.994 44 L HA -0.265 4.059 4.340 -0.027 0.000 0.208 44 L C 2.400 179.316 176.870 0.077 0.000 1.071 44 L CA 1.416 56.395 54.840 0.233 0.000 0.745 44 L CB -0.574 41.618 42.059 0.223 0.000 0.892 44 L HN 0.305 nan 8.230 nan 0.000 0.431 45 L N -0.890 120.373 121.223 0.066 0.000 2.046 45 L HA -0.199 4.125 4.340 -0.027 0.000 0.208 45 L C 2.824 179.712 176.870 0.030 0.000 1.077 45 L CA 1.100 55.973 54.840 0.056 0.000 0.747 45 L CB -0.861 41.239 42.059 0.067 0.000 0.896 45 L HN 0.258 nan 8.230 nan 0.000 0.432 46 A N 0.270 123.084 122.820 -0.011 0.000 1.940 46 A HA -0.219 4.085 4.320 -0.027 0.000 0.219 46 A C 2.088 179.635 177.584 -0.063 0.000 1.176 46 A CA 1.931 53.939 52.037 -0.049 0.000 0.631 46 A CB -0.533 18.414 19.000 -0.089 0.000 0.814 46 A HN 0.425 nan 8.150 nan 0.000 0.446 47 N N -0.127 118.525 118.700 -0.080 0.000 2.106 47 N HA -0.103 4.621 4.740 -0.027 0.000 0.188 47 N C 1.593 177.090 175.510 -0.021 0.000 1.029 47 N CA 1.559 54.569 53.050 -0.066 0.000 0.848 47 N CB -0.324 38.134 38.487 -0.048 0.000 1.007 47 N HN 0.534 nan 8.380 nan 0.000 0.423 48 K N 0.217 120.622 120.400 0.008 0.000 2.288 48 K HA 0.133 4.437 4.320 -0.027 0.000 0.201 48 K C 1.346 177.895 176.600 -0.084 0.000 1.048 48 K CA 0.475 56.765 56.287 0.004 0.000 0.956 48 K CB 0.183 32.748 32.500 0.108 0.000 0.746 48 K HN 0.130 nan 8.250 nan 0.000 0.461 49 L N 0.133 121.322 121.223 -0.057 0.000 2.693 49 L HA 0.260 4.585 4.340 -0.027 0.000 0.235 49 L C 0.396 177.236 176.870 -0.049 0.000 1.127 49 L CA -0.637 54.148 54.840 -0.092 0.000 0.914 49 L CB 0.303 42.336 42.059 -0.044 0.000 1.193 49 L HN -0.007 nan 8.230 nan 0.000 0.502 50 A N 1.178 123.980 122.820 -0.031 0.000 2.531 50 A HA 0.175 4.479 4.320 -0.027 0.000 0.236 50 A C 0.049 177.639 177.584 0.010 0.000 1.062 50 A CA 0.510 52.544 52.037 -0.005 0.000 0.760 50 A CB 0.076 19.063 19.000 -0.021 0.000 0.995 50 A HN 0.420 nan 8.150 nan 0.000 0.501 51 N N 1.546 120.275 118.700 0.048 0.000 2.484 51 N HA 0.311 5.035 4.740 -0.027 0.000 0.269 51 N C -2.578 172.961 175.510 0.049 0.000 1.237 51 N CA -1.305 51.782 53.050 0.062 0.000 0.838 51 N CB 1.980 40.551 38.487 0.142 0.000 1.593 51 N HN 0.115 nan 8.380 nan 0.000 0.485 52 P HA 0.008 nan 4.420 nan 0.000 0.220 52 P C 0.473 177.774 177.300 0.002 0.000 1.144 52 P CA 0.990 64.097 63.100 0.013 0.000 0.800 52 P CB 0.252 31.957 31.700 0.009 0.000 0.772 56 A N 0.314 123.113 122.820 -0.035 0.000 1.865 56 A HA -0.174 4.131 4.320 -0.027 0.000 0.217 56 A C 1.906 179.448 177.584 -0.069 0.000 1.191 56 A CA 2.122 54.120 52.037 -0.065 0.000 0.623 56 A CB -0.994 17.942 19.000 -0.106 0.000 0.826 56 A HN 0.638 nan 8.150 nan 0.000 0.444 57 I N -0.999 119.535 120.570 -0.059 0.000 2.248 57 I HA -0.246 3.908 4.170 -0.027 0.000 0.248 57 I C 2.537 178.633 176.117 -0.035 0.000 1.107 57 I CA 1.914 63.188 61.300 -0.044 0.000 1.373 57 I CB -0.019 37.966 38.000 -0.026 0.000 1.055 57 I HN 0.340 nan 8.210 nan 0.000 0.418 58 S N 0.228 115.909 115.700 -0.032 0.000 2.388 58 S HA -0.024 4.430 4.470 -0.027 0.000 0.223 58 S C 1.920 176.499 174.600 -0.034 0.000 1.034 58 S CA 0.585 58.767 58.200 -0.030 0.000 0.963 58 S CB -0.202 62.981 63.200 -0.028 0.000 0.827 58 S HN 0.480 nan 8.310 nan 0.000 0.481 59 L N 1.525 122.731 121.223 -0.029 0.000 2.012 59 L HA -0.151 4.173 4.340 -0.027 0.000 0.210 59 L C 2.845 179.678 176.870 -0.062 0.000 1.073 59 L CA 1.388 56.212 54.840 -0.027 0.000 0.748 59 L CB -0.367 41.687 42.059 -0.008 0.000 0.891 59 L HN 0.280 nan 8.230 nan 0.000 0.431 60 R N 0.227 120.684 120.500 -0.070 0.000 2.134 60 R HA -0.270 4.054 4.340 -0.027 0.000 0.248 60 R C 1.988 178.224 176.300 -0.107 0.000 1.143 60 R CA 2.324 58.371 56.100 -0.089 0.000 0.957 60 R CB -0.599 29.663 30.300 -0.063 0.000 0.867 60 R HN 0.573 nan 8.270 nan 0.000 0.441 61 E N -0.306 119.848 120.200 -0.076 0.000 2.085 61 E HA -0.202 4.132 4.350 -0.027 0.000 0.194 61 E C 2.045 178.588 176.600 -0.095 0.000 0.994 61 E CA 1.335 57.692 56.400 -0.073 0.000 0.801 61 E CB -0.199 29.475 29.700 -0.045 0.000 0.743 61 E HN 0.213 nan 8.360 nan 0.000 0.453 62 I N 0.828 121.345 120.570 -0.088 0.000 2.179 62 I HA -0.251 3.903 4.170 -0.027 0.000 0.242 62 I C 2.174 178.177 176.117 -0.190 0.000 1.088 62 I CA 1.221 62.468 61.300 -0.089 0.000 1.357 62 I CB -0.197 37.779 38.000 -0.040 0.000 1.051 62 I HN 0.098 nan 8.210 nan 0.000 0.409 63 I N 0.033 120.451 120.570 -0.254 0.000 2.286 63 I HA -0.259 3.895 4.170 -0.027 0.000 0.248 63 I C 2.276 177.955 176.117 -0.730 0.000 1.115 63 I CA 1.304 62.311 61.300 -0.488 0.000 1.392 63 I CB -0.478 37.256 38.000 -0.443 0.000 1.065 63 I HN 0.289 nan 8.210 nan 0.000 0.418 64 E N 0.298 120.230 120.200 -0.445 0.000 2.208 64 E HA -0.204 4.130 4.350 -0.027 0.000 0.193 64 E C 1.977 178.446 176.600 -0.218 0.000 0.988 64 E CA 0.580 56.789 56.400 -0.318 0.000 0.828 64 E CB -0.116 29.495 29.700 -0.148 0.000 0.763 64 E HN 0.417 nan 8.360 nan 0.000 0.478 65 E N 1.240 121.318 120.200 -0.203 0.000 2.106 65 E HA -0.129 4.205 4.350 -0.027 0.000 0.192 65 E C 1.922 178.376 176.600 -0.243 0.000 0.984 65 E CA 0.916 57.233 56.400 -0.139 0.000 0.806 65 E CB 0.065 29.724 29.700 -0.069 0.000 0.750 65 E HN 0.165 nan 8.360 nan 0.000 0.458 66 A N 0.262 122.794 122.820 -0.481 0.000 1.873 66 A HA -0.159 4.145 4.320 -0.027 0.000 0.215 66 A C 2.181 179.542 177.584 -0.372 0.000 1.186 66 A CA 1.273 52.773 52.037 -0.895 0.000 0.616 66 A CB -1.075 17.353 19.000 -0.955 0.000 0.823 66 A HN 0.429 nan 8.150 nan 0.000 0.442 67 Y N -0.631 119.493 120.300 -0.293 0.000 2.224 67 Y HA -0.242 4.292 4.550 -0.027 0.000 0.289 67 Y C 2.847 178.663 175.900 -0.141 0.000 1.146 67 Y CA 1.036 59.023 58.100 -0.188 0.000 1.182 67 Y CB -0.101 38.267 38.460 -0.153 0.000 0.983 67 Y HN 0.462 nan 8.280 nan 0.000 0.524 68 Q N 0.607 120.424 119.800 0.027 0.000 2.079 68 Q HA -0.182 4.142 4.340 -0.027 0.000 0.200 68 Q C 2.318 178.321 176.000 0.005 0.000 0.974 68 Q CA 2.009 57.815 55.803 0.006 0.000 0.840 68 Q CB -0.054 28.677 28.738 -0.011 0.000 0.898 68 Q HN 0.459 nan 8.270 nan 0.000 0.430 69 S N -0.447 115.252 115.700 -0.002 0.000 2.470 69 S HA 0.002 4.456 4.470 -0.027 0.000 0.222 69 S C 0.770 175.409 174.600 0.066 0.000 1.024 69 S CA 0.280 58.510 58.200 0.049 0.000 0.931 69 S CB 0.182 63.452 63.200 0.116 0.000 0.791 69 S HN 0.249 nan 8.310 nan 0.000 0.513 70 N N 1.878 120.598 118.700 0.034 0.000 2.841 70 N HA 0.458 5.182 4.740 -0.027 0.000 0.257 70 N C -2.603 172.915 175.510 0.013 0.000 1.396 70 N CA -2.357 50.725 53.050 0.053 0.000 0.823 70 N CB 1.397 39.957 38.487 0.122 0.000 1.162 70 N HN -0.002 nan 8.380 nan 0.000 0.503 71 P HA -0.124 nan 4.420 nan 0.000 0.221 71 P C 1.164 178.411 177.300 -0.088 0.000 1.145 71 P CA 1.082 64.147 63.100 -0.058 0.000 0.795 71 P CB 0.165 31.835 31.700 -0.050 0.000 0.775 72 S N -1.215 114.457 115.700 -0.047 0.000 2.474 72 S HA -0.115 4.340 4.470 -0.027 0.000 0.235 72 S C 1.880 176.442 174.600 -0.063 0.000 0.997 72 S CA 0.658 58.825 58.200 -0.054 0.000 0.949 72 S CB -1.555 61.636 63.200 -0.016 0.000 0.766 72 S HN 0.095 nan 8.310 nan 0.000 0.517 73 I N 1.341 121.879 120.570 -0.053 0.000 2.194 73 I HA -0.199 3.955 4.170 -0.027 0.000 0.246 73 I C 2.293 178.300 176.117 -0.183 0.000 1.093 73 I CA 1.565 62.828 61.300 -0.063 0.000 1.355 73 I CB -0.419 37.588 38.000 0.012 0.000 1.046 73 I HN 0.320 nan 8.210 nan 0.000 0.413 74 I N 0.176 120.550 120.570 -0.328 0.000 2.353 74 I HA -0.253 3.901 4.170 -0.027 0.000 0.248 74 I C 2.037 178.038 176.117 -0.192 0.000 1.119 74 I CA 1.125 62.199 61.300 -0.378 0.000 1.417 74 I CB -0.462 37.242 38.000 -0.494 0.000 1.078 74 I HN 0.214 nan 8.210 nan 0.000 0.421 75 D N 0.609 120.916 120.400 -0.156 0.000 2.149 75 D HA -0.173 4.451 4.640 -0.027 0.000 0.198 75 D C 2.293 178.536 176.300 -0.096 0.000 0.990 75 D CA 1.372 55.299 54.000 -0.120 0.000 0.839 75 D CB -0.211 40.510 40.800 -0.132 0.000 0.948 75 D HN 0.402 nan 8.370 nan 0.000 0.460 76 C N 1.290 120.545 119.300 -0.075 0.000 2.429 76 C HA -0.070 4.374 4.460 -0.027 0.000 0.277 76 C C 2.977 177.996 174.990 0.048 0.000 1.262 76 C CA 0.653 59.672 59.018 0.000 0.000 1.733 76 C CB -1.004 26.758 27.740 0.036 0.000 2.010 76 C HN 0.365 nan 8.230 nan 0.000 0.483 77 A N 0.827 123.663 122.820 0.026 0.000 1.892 77 A HA -0.054 4.250 4.320 -0.027 0.000 0.218 77 A C 2.391 180.126 177.584 0.251 0.000 1.188 77 A CA 2.407 54.534 52.037 0.149 0.000 0.631 77 A CB -1.038 18.025 19.000 0.105 0.000 0.822 77 A HN 0.604 nan 8.150 nan 0.000 0.447 78 A N -1.156 121.740 122.820 0.125 0.000 1.933 78 A HA -0.164 4.140 4.320 -0.027 0.000 0.218 78 A C 2.318 179.986 177.584 0.141 0.000 1.175 78 A CA 1.685 53.796 52.037 0.124 0.000 0.628 78 A CB -1.299 17.733 19.000 0.053 0.000 0.814 78 A HN 0.622 nan 8.150 nan 0.000 0.444 79 C N -0.281 119.082 119.300 0.106 0.000 2.413 79 C HA -0.110 4.334 4.460 -0.027 0.000 0.276 79 C C 2.368 177.454 174.990 0.160 0.000 1.236 79 C CA 1.176 60.270 59.018 0.126 0.000 1.735 79 C CB -1.159 26.658 27.740 0.130 0.000 2.031 79 C HN 0.618 nan 8.230 nan 0.000 0.474 80 D N 0.719 121.232 120.400 0.188 0.000 2.144 80 D HA -0.057 4.567 4.640 -0.027 0.000 0.200 80 D C 1.928 178.350 176.300 0.204 0.000 0.978 80 D CA 1.003 55.133 54.000 0.215 0.000 0.833 80 D CB -0.416 40.542 40.800 0.264 0.000 0.961 80 D HN 0.468 nan 8.370 nan 0.000 0.470 81 I N 0.714 121.390 120.570 0.177 0.000 2.142 81 I HA -0.279 3.875 4.170 -0.027 0.000 0.240 81 I C 2.642 178.795 176.117 0.061 0.000 1.078 81 I CA 1.125 62.418 61.300 -0.012 0.000 1.343 81 I CB -0.273 37.731 38.000 0.007 0.000 1.046 81 I HN 0.008 nan 8.210 nan 0.000 0.405 82 Q N 0.922 120.843 119.800 0.201 0.000 2.096 82 Q HA -0.264 4.060 4.340 -0.027 0.000 0.204 82 Q C 2.332 178.379 176.000 0.077 0.000 0.982 82 Q CA 2.137 58.066 55.803 0.210 0.000 0.850 82 Q CB -0.120 28.806 28.738 0.312 0.000 0.901 82 Q HN 0.571 nan 8.270 nan 0.000 0.422 83 A N 0.001 122.879 122.820 0.097 0.000 1.892 83 A HA -0.189 4.115 4.320 -0.027 0.000 0.218 83 A C 2.243 179.861 177.584 0.057 0.000 1.188 83 A CA 1.978 54.072 52.037 0.094 0.000 0.631 83 A CB -0.887 18.170 19.000 0.095 0.000 0.822 83 A HN 0.301 nan 8.150 nan 0.000 0.447 84 V N -0.116 119.803 119.914 0.009 0.000 2.307 84 V HA -0.239 3.865 4.120 -0.027 0.000 0.245 84 V C 2.638 178.668 176.094 -0.107 0.000 1.045 84 V CA 2.246 64.520 62.300 -0.044 0.000 1.024 84 V CB -0.884 30.899 31.823 -0.066 0.000 0.651 84 V HN 0.671 nan 8.190 nan 0.000 0.449 85 R N -0.811 119.582 120.500 -0.179 0.000 2.091 85 R HA -0.223 4.101 4.340 -0.027 0.000 0.238 85 R C 2.522 178.688 176.300 -0.223 0.000 1.136 85 R CA 1.933 57.852 56.100 -0.300 0.000 0.959 85 R CB -0.486 29.445 30.300 -0.615 0.000 0.856 85 R HN 0.710 nan 8.270 nan 0.000 0.437 86 H N 0.206 119.139 119.070 -0.228 0.000 2.326 86 H HA -0.039 4.501 4.556 -0.027 0.000 0.301 86 H C 1.590 176.862 175.328 -0.093 0.000 1.081 86 H CA 1.630 57.591 56.048 -0.145 0.000 1.334 86 H CB 0.257 29.973 29.762 -0.076 0.000 1.385 86 H HN 0.197 nan 8.280 nan 0.000 0.504 87 R N 0.046 120.480 120.500 -0.108 0.000 2.276 87 R HA 0.008 4.332 4.340 -0.027 0.000 0.196 87 R C -0.009 176.217 176.300 -0.123 0.000 0.961 87 R CA 0.178 56.198 56.100 -0.134 0.000 1.024 87 R CB 0.373 30.663 30.300 -0.018 0.000 0.940 87 R HN 0.172 nan 8.270 nan 0.000 0.480 88 D N 0.377 120.705 120.400 -0.120 0.000 2.381 88 D HA 0.145 4.769 4.640 -0.027 0.000 0.235 88 D C -1.955 174.281 176.300 -0.108 0.000 1.068 88 D CA -2.470 51.470 54.000 -0.101 0.000 0.832 88 D CB 2.008 42.748 40.800 -0.101 0.000 1.101 88 D HN -0.177 nan 8.370 nan 0.000 0.515 89 P HA 0.010 nan 4.420 nan 0.000 0.221 89 P C 0.952 178.212 177.300 -0.066 0.000 1.150 89 P CA 0.586 63.636 63.100 -0.083 0.000 0.800 89 P CB 0.274 31.937 31.700 -0.062 0.000 0.787 90 A N -0.509 122.286 122.820 -0.042 0.000 2.067 90 A HA -0.008 4.296 4.320 -0.027 0.000 0.219 90 A C 1.077 178.638 177.584 -0.039 0.000 1.158 90 A CA 0.792 52.815 52.037 -0.023 0.000 0.661 90 A CB -1.002 18.007 19.000 0.014 0.000 0.801 90 A HN 0.087 nan 8.150 nan 0.000 0.452 91 V N 1.135 121.005 119.914 -0.073 0.000 2.320 91 V HA 0.139 4.243 4.120 -0.027 0.000 0.265 91 V C 0.680 176.682 176.094 -0.153 0.000 1.048 91 V CA -0.116 62.125 62.300 -0.097 0.000 0.865 91 V CB 0.554 32.304 31.823 -0.122 0.000 1.043 91 V HN 0.562 nan 8.190 nan 0.000 0.474 92 E N 3.439 123.563 120.200 -0.127 0.000 2.216 92 E HA 0.201 4.535 4.350 -0.027 0.000 0.192 92 E C 0.211 176.676 176.600 -0.224 0.000 0.973 92 E CA 0.263 56.565 56.400 -0.163 0.000 0.851 92 E CB 0.442 30.085 29.700 -0.094 0.000 0.804 92 E HN 0.551 nan 8.360 nan 0.000 0.477 93 L N 0.322 121.453 121.223 -0.153 0.000 2.334 93 L HA 0.170 4.494 4.340 -0.027 0.000 0.277 93 L C 0.513 177.284 176.870 -0.166 0.000 1.075 93 L CA -0.645 54.125 54.840 -0.117 0.000 0.804 93 L CB 0.732 42.790 42.059 -0.002 0.000 1.174 93 L HN 0.148 nan 8.230 nan 0.000 0.438 94 W N 0.379 121.619 121.300 -0.099 0.000 2.374 94 W HA -0.192 4.452 4.660 -0.027 0.000 0.288 94 W C 2.689 179.140 176.519 -0.112 0.000 1.218 94 W CA 1.230 58.513 57.345 -0.103 0.000 1.245 94 W CB -0.307 29.105 29.460 -0.081 0.000 1.126 94 W HN 0.733 nan 8.180 nan 0.000 0.545 95 S N -1.626 114.139 115.700 0.108 0.000 2.436 95 S HA -0.111 4.343 4.470 -0.027 0.000 0.228 95 S C 1.604 176.159 174.600 -0.075 0.000 1.014 95 S CA 1.412 59.619 58.200 0.011 0.000 0.950 95 S CB -0.903 62.294 63.200 -0.005 0.000 0.784 95 S HN 0.147 nan 8.310 nan 0.000 0.504 96 T N 3.830 118.361 114.554 -0.039 0.000 2.684 96 T HA -0.020 4.314 4.350 -0.027 0.000 0.267 96 T C -0.662 173.982 174.700 -0.093 0.000 1.036 96 T CA 1.813 63.918 62.100 0.008 0.000 1.148 96 T CB -1.438 67.489 68.868 0.098 0.000 0.863 96 T HN 0.416 nan 8.240 nan 0.000 0.436 97 P HA -0.032 nan 4.420 nan 0.000 0.215 97 P C 1.725 178.680 177.300 -0.574 0.000 1.153 97 P CA 0.690 63.538 63.100 -0.419 0.000 0.853 97 P CB -0.163 31.186 31.700 -0.585 0.000 0.788 98 L N -1.369 119.594 121.223 -0.434 0.000 2.027 98 L HA -0.126 4.198 4.340 -0.027 0.000 0.206 98 L C 1.920 178.909 176.870 0.197 0.000 1.074 98 L CA 1.859 56.624 54.840 -0.124 0.000 0.745 98 L CB -0.819 41.236 42.059 -0.007 0.000 0.898 98 L HN -0.031 nan 8.230 nan 0.000 0.433 99 L N -1.035 120.165 121.223 -0.038 0.000 2.068 99 L HA -0.141 4.183 4.340 -0.027 0.000 0.204 99 L C 1.942 178.865 176.870 0.089 0.000 1.076 99 L CA 1.866 56.638 54.840 -0.113 0.000 0.753 99 L CB -0.899 40.709 42.059 -0.751 0.000 0.910 99 L HN 0.265 nan 8.230 nan 0.000 0.439 100 Y N -2.600 117.845 120.300 0.240 0.000 2.423 100 Y HA 0.299 4.833 4.550 -0.027 0.000 0.257 100 Y C 0.466 176.405 175.900 0.065 0.000 1.087 100 Y CA -0.730 57.490 58.100 0.200 0.000 1.258 100 Y CB 0.747 39.297 38.460 0.149 0.000 1.237 100 Y HN -0.206 nan 8.280 nan 0.000 0.517 101 L N 3.288 124.495 121.223 -0.026 0.000 2.268 101 L HA 0.210 4.534 4.340 -0.027 0.000 0.289 101 L C 1.285 178.013 176.870 -0.237 0.000 1.064 101 L CA -0.243 54.555 54.840 -0.071 0.000 0.824 101 L CB 1.213 43.234 42.059 -0.063 0.000 1.202 101 L HN 0.249 nan 8.230 nan 0.000 0.433 102 K N 2.056 122.455 120.400 -0.002 0.000 2.211 102 K HA -0.083 4.221 4.320 -0.027 0.000 0.203 102 K C 1.571 178.091 176.600 -0.133 0.000 1.050 102 K CA 1.278 57.580 56.287 0.024 0.000 0.945 102 K CB -0.058 32.627 32.500 0.309 0.000 0.732 102 K HN 0.670 nan 8.250 nan 0.000 0.451 103 G N 1.212 110.008 108.800 -0.008 0.000 2.404 103 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.215 103 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.215 103 G C 1.266 176.147 174.900 -0.032 0.000 1.174 103 G CA 0.589 45.730 45.100 0.069 0.000 0.780 103 G HN 0.400 nan 8.290 nan 0.000 0.537 104 F N 1.402 121.229 119.950 -0.204 0.000 2.095 104 F HA -0.110 4.401 4.527 -0.025 0.000 0.298 104 F C 2.590 178.249 175.800 -0.234 0.000 1.104 104 F CA 2.160 60.023 58.000 -0.228 0.000 1.232 104 F CB -0.553 38.300 39.000 -0.245 0.000 0.987 104 F HN 0.337 nan 8.300 nan 0.000 0.475 105 H N -0.568 118.280 119.070 -0.370 0.000 2.387 105 H HA -0.087 4.453 4.556 -0.027 0.000 0.299 105 H C 2.386 177.253 175.328 -0.769 0.000 1.090 105 H CA 0.782 56.447 56.048 -0.638 0.000 1.332 105 H CB -0.304 28.974 29.762 -0.807 0.000 1.386 105 H HN 0.409 nan 8.280 nan 0.000 0.516 106 A N 1.035 123.466 122.820 -0.648 0.000 1.877 106 A HA -0.147 4.157 4.320 -0.027 0.000 0.216 106 A C 2.361 179.867 177.584 -0.131 0.000 1.186 106 A CA 1.419 53.318 52.037 -0.230 0.000 0.620 106 A CB -0.694 18.321 19.000 0.025 0.000 0.822 106 A HN 0.302 nan 8.150 nan 0.000 0.443 107 I N -0.284 120.100 120.570 -0.309 0.000 2.163 107 I HA -0.316 3.838 4.170 -0.027 0.000 0.243 107 I C 2.656 178.679 176.117 -0.158 0.000 1.085 107 I CA 1.445 62.537 61.300 -0.347 0.000 1.347 107 I CB -0.364 37.288 38.000 -0.579 0.000 1.044 107 I HN 0.303 nan 8.210 nan 0.000 0.408 108 Q N 0.302 119.912 119.800 -0.317 0.000 2.119 108 Q HA -0.110 4.214 4.340 -0.027 0.000 0.201 108 Q C 2.434 178.396 176.000 -0.064 0.000 0.972 108 Q CA 1.541 57.207 55.803 -0.228 0.000 0.847 108 Q CB -0.635 27.864 28.738 -0.398 0.000 0.903 108 Q HN 0.449 nan 8.270 nan 0.000 0.433 109 S N 0.679 116.364 115.700 -0.025 0.000 2.368 109 S HA -0.153 4.301 4.470 -0.027 0.000 0.224 109 S C 1.734 176.373 174.600 0.065 0.000 1.029 109 S CA 1.107 59.347 58.200 0.067 0.000 0.988 109 S CB -0.485 62.835 63.200 0.200 0.000 0.838 109 S HN 0.538 nan 8.310 nan 0.000 0.462 110 Y N 3.064 123.362 120.300 -0.004 0.000 2.151 110 Y HA -0.204 4.331 4.550 -0.026 0.000 0.284 110 Y C 2.158 178.084 175.900 0.043 0.000 1.166 110 Y CA 1.514 59.615 58.100 0.002 0.000 1.163 110 Y CB -0.411 38.017 38.460 -0.053 0.000 0.974 110 Y HN 0.047 nan 8.280 nan 0.000 0.511 111 R N 0.065 120.330 120.500 -0.393 0.000 2.117 111 R HA -0.186 4.138 4.340 -0.027 0.000 0.243 111 R C 2.059 178.262 176.300 -0.161 0.000 1.143 111 R CA 1.783 57.661 56.100 -0.371 0.000 0.968 111 R CB -0.482 29.775 30.300 -0.072 0.000 0.863 111 R HN 0.399 nan 8.270 nan 0.000 0.444 112 I N 0.929 121.453 120.570 -0.075 0.000 2.252 112 I HA -0.212 3.942 4.170 -0.027 0.000 0.245 112 I C 2.710 178.864 176.117 0.062 0.000 1.102 112 I CA 1.937 63.234 61.300 -0.006 0.000 1.385 112 I CB -1.753 36.228 38.000 -0.031 0.000 1.064 112 I HN 0.298 nan 8.210 nan 0.000 0.414 113 T N -1.832 112.721 114.554 -0.002 0.000 2.867 113 T HA -0.253 4.081 4.350 -0.027 0.000 0.268 113 T C 1.952 176.697 174.700 0.074 0.000 1.057 113 T CA 1.669 63.798 62.100 0.050 0.000 1.136 113 T CB -0.712 68.177 68.868 0.035 0.000 0.874 113 T HN 0.357 nan 8.240 nan 0.000 0.466 114 H N 0.155 119.105 119.070 -0.200 0.000 2.326 114 H HA -0.036 4.506 4.556 -0.023 0.000 0.301 114 H C 1.993 177.363 175.328 0.071 0.000 1.081 114 H CA 1.829 57.794 56.048 -0.138 0.000 1.334 114 H CB -0.872 28.628 29.762 -0.436 0.000 1.385 114 H HN 0.496 nan 8.280 nan 0.000 0.504 115 Y N 0.703 120.957 120.300 -0.077 0.000 2.053 115 Y HA -0.294 4.244 4.550 -0.019 0.000 0.277 115 Y C 2.328 178.206 175.900 -0.037 0.000 1.159 115 Y CA 2.221 60.280 58.100 -0.069 0.000 1.125 115 Y CB -0.699 37.745 38.460 -0.027 0.000 0.969 115 Y HN 0.240 nan 8.280 nan 0.000 0.492 116 L N -0.690 120.593 121.223 0.099 0.000 2.079 116 L HA -0.284 4.040 4.340 -0.027 0.000 0.210 116 L C 2.579 179.439 176.870 -0.017 0.000 1.081 116 L CA 1.535 56.384 54.840 0.015 0.000 0.752 116 L CB -0.777 41.364 42.059 0.137 0.000 0.896 116 L HN 0.583 nan 8.230 nan 0.000 0.433 117 W N 1.313 122.530 121.300 -0.138 0.000 2.381 117 W HA -0.178 4.477 4.660 -0.009 0.000 0.301 117 W C 2.002 178.422 176.519 -0.165 0.000 1.205 117 W CA 1.355 58.633 57.345 -0.111 0.000 1.285 117 W CB -0.228 29.198 29.460 -0.057 0.000 1.133 117 W HN 0.262 nan 8.180 nan 0.000 0.521 118 N N 0.474 119.140 118.700 -0.056 0.000 2.520 118 N HA -0.130 4.594 4.740 -0.027 0.000 0.185 118 N C 1.304 176.656 175.510 -0.263 0.000 1.068 118 N CA 1.056 54.000 53.050 -0.177 0.000 0.911 118 N CB -0.441 37.909 38.487 -0.227 0.000 0.961 118 N HN 0.303 nan 8.380 nan 0.000 0.446 119 Q N 0.227 119.830 119.800 -0.329 0.000 2.320 119 Q HA 0.158 4.482 4.340 -0.027 0.000 0.201 119 Q C -0.048 175.814 176.000 -0.230 0.000 0.910 119 Q CA -0.182 55.438 55.803 -0.305 0.000 0.946 119 Q CB -0.119 28.390 28.738 -0.381 0.000 1.062 119 Q HN 0.284 nan 8.270 nan 0.000 0.503 120 N N 1.099 119.641 118.700 -0.264 0.000 2.741 120 N HA -0.188 4.536 4.740 -0.027 0.000 0.251 120 N C -0.625 174.757 175.510 -0.214 0.000 1.112 120 N CA 0.377 53.263 53.050 -0.273 0.000 0.750 120 N CB -0.383 37.978 38.487 -0.210 0.000 1.119 120 N HN 0.263 nan 8.380 nan 0.000 0.561 121 R N 1.075 121.472 120.500 -0.170 0.000 4.071 121 R HA 0.161 4.485 4.340 -0.027 0.000 0.220 121 R C 1.260 177.520 176.300 -0.065 0.000 1.614 121 R CA -0.124 55.919 56.100 -0.095 0.000 1.505 121 R CB 0.380 30.651 30.300 -0.047 0.000 1.384 121 R HN 0.180 nan 8.270 nan 0.000 0.758 122 K N -0.298 120.018 120.400 -0.139 0.000 2.137 122 K HA -0.007 4.297 4.320 -0.027 0.000 0.202 122 K C 1.566 178.196 176.600 0.051 0.000 1.052 122 K CA 0.875 57.091 56.287 -0.119 0.000 0.961 122 K CB 0.297 32.540 32.500 -0.428 0.000 0.741 122 K HN 0.175 nan 8.250 nan 0.000 0.452 123 S N 1.989 117.699 115.700 0.017 0.000 2.370 123 S HA -0.133 4.321 4.470 -0.027 0.000 0.226 123 S C 1.852 176.517 174.600 0.109 0.000 1.033 123 S CA 1.011 59.246 58.200 0.059 0.000 1.011 123 S CB -0.219 62.990 63.200 0.015 0.000 0.852 123 S HN 0.253 nan 8.310 nan 0.000 0.457 124 L N 0.799 122.074 121.223 0.086 0.000 2.141 124 L HA -0.087 4.237 4.340 -0.027 0.000 0.209 124 L C 2.538 179.524 176.870 0.194 0.000 1.094 124 L CA 1.224 56.140 54.840 0.127 0.000 0.763 124 L CB -0.596 41.504 42.059 0.069 0.000 0.908 124 L HN 0.377 nan 8.230 nan 0.000 0.437 125 A N -0.262 122.663 122.820 0.176 0.000 1.929 125 A HA -0.131 4.173 4.320 -0.027 0.000 0.216 125 A C 2.119 179.798 177.584 0.159 0.000 1.176 125 A CA 0.993 53.148 52.037 0.196 0.000 0.628 125 A CB -0.412 18.778 19.000 0.317 0.000 0.816 125 A HN 0.432 nan 8.150 nan 0.000 0.444 126 L N -2.066 119.266 121.223 0.182 0.000 2.072 126 L HA -0.144 4.180 4.340 -0.027 0.000 0.205 126 L C 2.581 179.512 176.870 0.102 0.000 1.079 126 L CA 1.615 56.530 54.840 0.125 0.000 0.752 126 L CB -0.723 41.430 42.059 0.157 0.000 0.906 126 L HN 0.596 nan 8.230 nan 0.000 0.436 127 Y N 1.029 121.353 120.300 0.040 0.000 2.151 127 Y HA -0.267 4.267 4.550 -0.027 0.000 0.284 127 Y C 2.246 178.155 175.900 0.015 0.000 1.166 127 Y CA 1.643 59.756 58.100 0.022 0.000 1.163 127 Y CB -0.226 38.243 38.460 0.016 0.000 0.974 127 Y HN 0.016 nan 8.280 nan 0.000 0.511 128 L N 0.015 121.194 121.223 -0.074 0.000 2.179 128 L HA -0.156 4.168 4.340 -0.027 0.000 0.208 128 L C 2.676 179.475 176.870 -0.118 0.000 1.096 128 L CA 1.320 56.067 54.840 -0.154 0.000 0.779 128 L CB -0.622 41.457 42.059 0.032 0.000 0.922 128 L HN 0.306 nan 8.230 nan 0.000 0.443 129 Q N 0.720 120.486 119.800 -0.057 0.000 2.061 129 Q HA -0.284 4.040 4.340 -0.027 0.000 0.204 129 Q C 2.069 178.028 176.000 -0.069 0.000 0.984 129 Q CA 2.099 57.877 55.803 -0.041 0.000 0.846 129 Q CB -0.156 28.547 28.738 -0.058 0.000 0.902 129 Q HN 0.524 nan 8.270 nan 0.000 0.421 130 N N -0.790 117.842 118.700 -0.112 0.000 2.069 130 N HA -0.214 4.510 4.740 -0.027 0.000 0.191 130 N C 1.753 177.153 175.510 -0.184 0.000 1.031 130 N CA 1.337 54.310 53.050 -0.127 0.000 0.852 130 N CB 0.034 38.445 38.487 -0.127 0.000 1.018 130 N HN 0.302 nan 8.380 nan 0.000 0.423 131 Q N 0.817 120.435 119.800 -0.303 0.000 2.096 131 Q HA -0.106 4.218 4.340 -0.027 0.000 0.204 131 Q C 2.331 178.178 176.000 -0.255 0.000 0.982 131 Q CA 1.010 56.627 55.803 -0.310 0.000 0.850 131 Q CB -0.433 28.070 28.738 -0.391 0.000 0.901 131 Q HN 0.565 nan 8.270 nan 0.000 0.422 132 I N 0.180 120.659 120.570 -0.153 0.000 2.226 132 I HA -0.240 3.914 4.170 -0.027 0.000 0.245 132 I C 2.558 178.655 176.117 -0.034 0.000 1.100 132 I CA 1.041 62.312 61.300 -0.048 0.000 1.374 132 I CB -0.270 37.829 38.000 0.166 0.000 1.057 132 I HN 0.100 nan 8.210 nan 0.000 0.413 133 S N 0.045 115.729 115.700 -0.027 0.000 2.382 133 S HA -0.114 4.340 4.470 -0.027 0.000 0.228 133 S C 2.020 176.596 174.600 -0.041 0.000 1.027 133 S CA 1.221 59.420 58.200 -0.001 0.000 0.991 133 S CB -0.093 63.102 63.200 -0.008 0.000 0.823 133 S HN 0.230 nan 8.310 nan 0.000 0.469 134 V N 1.496 121.346 119.914 -0.107 0.000 2.346 134 V HA 0.046 4.150 4.120 -0.027 0.000 0.244 134 V C 2.774 178.771 176.094 -0.162 0.000 1.037 134 V CA 1.512 63.744 62.300 -0.113 0.000 1.029 134 V CB -1.085 30.665 31.823 -0.122 0.000 0.663 134 V HN 0.561 nan 8.190 nan 0.000 0.454 135 A N -0.723 121.900 122.820 -0.329 0.000 1.930 135 A HA -0.056 4.249 4.320 -0.027 0.000 0.217 135 A C 1.826 179.153 177.584 -0.427 0.000 1.175 135 A CA 1.680 53.399 52.037 -0.530 0.000 0.627 135 A CB -0.410 17.981 19.000 -1.014 0.000 0.815 135 A HN 0.583 nan 8.150 nan 0.000 0.443 136 F N -1.202 118.785 119.950 0.062 0.000 2.746 136 F HA 0.186 4.697 4.527 -0.027 0.000 0.320 136 F C 0.020 175.868 175.800 0.079 0.000 1.097 136 F CA -0.100 57.957 58.000 0.094 0.000 1.195 136 F CB 0.681 39.755 39.000 0.124 0.000 1.056 136 F HN 0.107 nan 8.300 nan 0.000 0.562 137 D N 0.978 121.479 120.400 0.168 0.000 3.012 137 D HA -0.142 4.482 4.640 -0.027 0.000 0.222 137 D C -0.462 175.911 176.300 0.121 0.000 1.167 137 D CA 0.424 54.491 54.000 0.112 0.000 0.854 137 D CB -1.600 39.258 40.800 0.097 0.000 1.107 137 D HN 0.096 nan 8.370 nan 0.000 0.421 138 V N 0.718 120.734 119.914 0.171 0.000 2.448 138 V HA 0.318 4.422 4.120 -0.027 0.000 0.295 138 V C 0.063 176.231 176.094 0.123 0.000 1.025 138 V CA -0.635 61.759 62.300 0.158 0.000 0.859 138 V CB 2.379 34.352 31.823 0.250 0.000 0.988 138 V HN -0.085 nan 8.190 nan 0.000 0.431 139 D N 4.764 125.207 120.400 0.071 0.000 2.460 139 D HA 0.526 5.150 4.640 -0.027 0.000 0.232 139 D C -0.771 175.553 176.300 0.041 0.000 1.079 139 D CA -0.064 53.965 54.000 0.048 0.000 0.864 139 D CB 0.865 41.676 40.800 0.019 0.000 1.048 139 D HN 0.410 nan 8.370 nan 0.000 0.523 140 I N 3.165 123.772 120.570 0.061 0.000 2.418 140 I HA 0.143 4.297 4.170 -0.027 0.000 0.287 140 I C 0.263 176.414 176.117 0.057 0.000 1.008 140 I CA -0.948 60.372 61.300 0.034 0.000 1.104 140 I CB 1.843 39.846 38.000 0.005 0.000 1.264 140 I HN 0.289 nan 8.210 nan 0.000 0.438 141 H N 8.153 127.187 119.070 -0.059 0.000 2.803 141 H HA 0.152 4.691 4.556 -0.029 0.000 0.330 141 H C -1.930 173.360 175.328 -0.064 0.000 1.057 141 H CA -1.373 54.618 56.048 -0.095 0.000 1.458 141 H CB 1.789 31.457 29.762 -0.158 0.000 1.470 141 H HN 0.342 nan 8.280 nan 0.000 0.560 142 P HA -0.136 nan 4.420 nan 0.000 0.217 142 P C 0.880 178.144 177.300 -0.060 0.000 1.148 142 P CA 1.905 64.900 63.100 -0.175 0.000 0.828 142 P CB 0.110 31.605 31.700 -0.343 0.000 0.783 143 A N -0.900 121.751 122.820 -0.282 0.000 2.167 143 A HA 0.291 4.595 4.320 -0.027 0.000 0.214 143 A C 1.291 178.962 177.584 0.145 0.000 1.151 143 A CA 0.475 52.410 52.037 -0.170 0.000 0.735 143 A CB -1.130 17.672 19.000 -0.330 0.000 0.802 143 A HN 0.241 nan 8.150 nan 0.000 0.467 144 A N 0.431 123.336 122.820 0.142 0.000 2.507 144 A HA 0.387 4.691 4.320 -0.027 0.000 0.235 144 A C 0.222 177.795 177.584 -0.019 0.000 1.070 144 A CA 0.152 52.206 52.037 0.029 0.000 0.768 144 A CB 0.092 19.038 19.000 -0.091 0.000 1.011 144 A HN 0.407 nan 8.150 nan 0.000 0.502 145 K N 1.457 121.819 120.400 -0.063 0.000 2.367 145 K HA 0.567 4.871 4.320 -0.027 0.000 0.263 145 K C -1.389 175.147 176.600 -0.106 0.000 1.000 145 K CA 0.105 56.341 56.287 -0.086 0.000 0.891 145 K CB 1.313 33.815 32.500 0.002 0.000 1.117 145 K HN 0.591 nan 8.250 nan 0.000 0.443 146 I N 1.551 122.059 120.570 -0.103 0.000 2.498 146 I HA 0.273 4.427 4.170 -0.027 0.000 0.290 146 I C 0.768 176.866 176.117 -0.032 0.000 1.032 146 I CA -0.760 60.470 61.300 -0.117 0.000 1.073 146 I CB 2.097 39.925 38.000 -0.286 0.000 1.251 146 I HN 0.679 nan 8.210 nan 0.000 0.426 147 G N 4.265 113.027 108.800 -0.064 0.000 2.624 147 G HA2 0.322 4.266 3.960 -0.027 0.000 0.217 147 G HA3 0.322 4.266 3.960 -0.027 0.000 0.217 147 G C -0.344 174.539 174.900 -0.028 0.000 1.506 147 G CA -0.113 44.943 45.100 -0.072 0.000 1.072 147 G HN 0.749 nan 8.290 nan 0.000 0.568 148 H N -3.326 115.738 119.070 -0.009 0.000 2.855 148 H HA 0.487 5.027 4.556 -0.027 0.000 0.363 148 H C 0.576 175.906 175.328 0.002 0.000 1.185 148 H CA -0.460 55.586 56.048 -0.003 0.000 1.174 148 H CB 1.218 30.986 29.762 0.009 0.000 1.857 148 H HN 1.499 nan 8.280 nan 0.000 0.565 149 G N 0.760 109.681 108.800 0.201 0.000 2.198 149 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.257 149 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.257 149 G C -0.328 174.608 174.900 0.059 0.000 1.042 149 G CA 0.521 45.699 45.100 0.129 0.000 0.791 149 G HN 0.542 nan 8.290 nan 0.000 0.502 153 D N 4.101 124.510 120.400 0.014 0.000 2.277 153 D HA 0.182 4.807 4.640 -0.027 0.000 0.249 153 D C 0.403 176.576 176.300 -0.212 0.000 1.134 153 D CA 0.684 54.569 54.000 -0.191 0.000 0.863 153 D CB 0.449 41.108 40.800 -0.234 0.000 1.143 153 D HN 0.466 nan 8.370 nan 0.000 0.458 154 H N 2.082 121.177 119.070 0.042 0.000 2.499 154 H HA -0.176 4.364 4.556 -0.027 0.000 0.321 154 H C 0.207 175.556 175.328 0.035 0.000 1.026 154 H CA 0.713 56.784 56.048 0.038 0.000 1.077 154 H CB -1.596 28.177 29.762 0.019 0.000 1.612 154 H HN 0.407 nan 8.280 nan 0.000 0.374 155 A N 1.734 124.630 122.820 0.128 0.000 2.281 155 A HA 0.099 4.403 4.320 -0.027 0.000 0.231 155 A C 1.063 178.689 177.584 0.070 0.000 1.317 155 A CA 0.096 52.182 52.037 0.082 0.000 0.959 155 A CB -0.083 19.010 19.000 0.154 0.000 0.900 155 A HN 0.432 nan 8.150 nan 0.000 0.497 156 T N 0.309 114.913 114.554 0.083 0.000 2.888 156 T HA 0.401 4.736 4.350 -0.027 0.000 0.301 156 T C 1.420 176.131 174.700 0.019 0.000 1.001 156 T CA 1.189 63.327 62.100 0.063 0.000 1.147 156 T CB 0.646 69.551 68.868 0.061 0.000 0.931 156 T HN 1.377 nan 8.240 nan 0.000 0.541 157 G N 3.304 112.113 108.800 0.015 0.000 2.143 157 G HA2 -0.225 3.720 3.960 -0.027 0.000 0.249 157 G HA3 -0.225 3.720 3.960 -0.027 0.000 0.249 157 G C 0.221 175.093 174.900 -0.046 0.000 0.981 157 G CA -0.380 44.714 45.100 -0.011 0.000 0.665 157 G HN 0.737 nan 8.290 nan 0.000 0.528 158 I N 0.606 121.134 120.570 -0.070 0.000 2.529 158 I HA 0.405 4.559 4.170 -0.027 0.000 0.284 158 I C 0.413 176.473 176.117 -0.095 0.000 1.082 158 I CA -0.383 60.826 61.300 -0.152 0.000 1.406 158 I CB 1.387 39.192 38.000 -0.325 0.000 1.405 158 I HN -0.098 nan 8.210 nan 0.000 0.548 159 V N 7.032 126.877 119.914 -0.114 0.000 2.577 159 V HA 0.374 4.478 4.120 -0.027 0.000 0.303 159 V C -0.376 175.648 176.094 -0.117 0.000 1.042 159 V CA -0.623 61.627 62.300 -0.083 0.000 0.872 159 V CB 2.110 33.891 31.823 -0.071 0.000 0.998 159 V HN 0.391 nan 8.190 nan 0.000 0.423 160 V N 3.616 123.468 119.914 -0.104 0.000 2.443 160 V HA 0.706 4.810 4.120 -0.027 0.000 0.293 160 V C 0.755 176.729 176.094 -0.199 0.000 1.021 160 V CA -0.342 61.870 62.300 -0.146 0.000 0.848 160 V CB 1.758 33.519 31.823 -0.103 0.000 0.998 160 V HN 0.954 nan 8.190 nan 0.000 0.424 161 G N 1.955 110.509 108.800 -0.411 0.000 2.572 161 G HA2 0.309 4.253 3.960 -0.027 0.000 0.261 161 G HA3 0.309 4.253 3.960 -0.027 0.000 0.261 161 G C 0.670 175.315 174.900 -0.424 0.000 1.197 161 G CA -0.074 44.595 45.100 -0.719 0.000 0.870 161 G HN 0.873 nan 8.290 nan 0.000 0.548 162 E N -0.407 119.617 120.200 -0.294 0.000 2.169 162 E HA -0.194 4.140 4.350 -0.027 0.000 0.202 162 E C 1.697 178.263 176.600 -0.057 0.000 1.016 162 E CA 1.902 58.077 56.400 -0.374 0.000 0.817 162 E CB 0.099 29.457 29.700 -0.569 0.000 0.736 162 E HN 0.428 nan 8.360 nan 0.000 0.462 163 T N 0.025 114.725 114.554 0.243 0.000 3.054 163 T HA 0.141 4.475 4.350 -0.027 0.000 0.255 163 T C -0.100 174.678 174.700 0.130 0.000 1.035 163 T CA -0.110 62.094 62.100 0.174 0.000 0.941 163 T CB 0.543 69.474 68.868 0.105 0.000 1.026 163 T HN 0.000 nan 8.240 nan 0.000 0.533 164 S N 1.383 117.129 115.700 0.078 0.000 2.593 164 S HA 0.419 4.873 4.470 -0.027 0.000 0.269 164 S C -0.053 174.541 174.600 -0.009 0.000 1.334 164 S CA -0.550 57.661 58.200 0.018 0.000 1.015 164 S CB 1.236 64.396 63.200 -0.066 0.000 0.912 164 S HN 0.110 nan 8.310 nan 0.000 0.541 165 V N 2.765 122.669 119.914 -0.017 0.000 2.577 165 V HA 0.471 4.575 4.120 -0.027 0.000 0.303 165 V C -0.614 175.451 176.094 -0.049 0.000 1.042 165 V CA -0.492 61.790 62.300 -0.030 0.000 0.872 165 V CB 1.351 33.166 31.823 -0.013 0.000 0.998 165 V HN 0.747 nan 8.190 nan 0.000 0.423 166 I N 3.883 124.413 120.570 -0.067 0.000 2.410 166 I HA 0.464 4.618 4.170 -0.027 0.000 0.286 166 I C 0.339 176.406 176.117 -0.084 0.000 1.009 166 I CA -0.410 60.848 61.300 -0.070 0.000 1.111 166 I CB 1.907 39.872 38.000 -0.058 0.000 1.262 166 I HN 0.620 nan 8.210 nan 0.000 0.443 167 E N 4.097 124.239 120.200 -0.097 0.000 2.602 167 E HA 0.260 4.594 4.350 -0.027 0.000 0.255 167 E C -0.303 176.200 176.600 -0.160 0.000 1.268 167 E CA -0.858 55.470 56.400 -0.120 0.000 1.007 167 E CB 0.668 30.298 29.700 -0.116 0.000 1.208 167 E HN 0.443 nan 8.360 nan 0.000 0.584 168 N N 1.584 120.152 118.700 -0.220 0.000 2.381 168 N HA -0.051 4.673 4.740 -0.027 0.000 0.241 168 N C -0.509 174.888 175.510 -0.188 0.000 1.279 168 N CA 0.445 53.323 53.050 -0.287 0.000 0.896 168 N CB 0.067 38.300 38.487 -0.424 0.000 1.118 168 N HN 0.400 nan 8.380 nan 0.000 0.438 169 D N -1.422 118.901 120.400 -0.128 0.000 2.837 169 D HA -0.147 4.477 4.640 -0.027 0.000 0.230 169 D C -0.829 175.419 176.300 -0.087 0.000 1.152 169 D CA 0.563 54.522 54.000 -0.069 0.000 0.736 169 D CB -1.218 39.550 40.800 -0.053 0.000 1.084 169 D HN 0.119 nan 8.370 nan 0.000 0.429 170 V N 0.097 119.966 119.914 -0.076 0.000 2.567 170 V HA 0.473 4.577 4.120 -0.027 0.000 0.289 170 V C 0.765 176.864 176.094 0.008 0.000 1.049 170 V CA -0.239 62.025 62.300 -0.060 0.000 0.969 170 V CB 2.093 33.881 31.823 -0.058 0.000 0.995 170 V HN 0.090 nan 8.190 nan 0.000 0.471 171 S N 4.875 120.576 115.700 0.001 0.000 2.478 171 S HA 0.705 5.160 4.470 -0.027 0.000 0.312 171 S C -0.624 173.973 174.600 -0.005 0.000 1.094 171 S CA -0.365 57.850 58.200 0.025 0.000 1.081 171 S CB 0.883 64.090 63.200 0.011 0.000 1.007 171 S HN 0.501 nan 8.310 nan 0.000 0.475 172 I N 4.011 124.576 120.570 -0.009 0.000 2.499 172 I HA 0.372 4.526 4.170 -0.027 0.000 0.288 172 I C -0.740 175.283 176.117 -0.156 0.000 1.048 172 I CA -0.709 60.507 61.300 -0.139 0.000 1.062 172 I CB 1.421 39.224 38.000 -0.329 0.000 1.238 172 I HN 0.259 nan 8.210 nan 0.000 0.426 173 L N 4.458 125.609 121.223 -0.120 0.000 2.440 173 L HA 0.353 4.677 4.340 -0.027 0.000 0.262 173 L C 0.357 177.175 176.870 -0.087 0.000 1.072 173 L CA -0.624 54.179 54.840 -0.061 0.000 0.798 173 L CB 1.078 43.134 42.059 -0.006 0.000 1.307 173 L HN 0.634 nan 8.230 nan 0.000 0.475 174 Q N 0.423 120.218 119.800 -0.008 0.000 2.333 174 Q HA 0.066 4.390 4.340 -0.027 0.000 0.299 174 Q C 0.658 176.629 176.000 -0.048 0.000 1.067 174 Q CA 0.687 56.480 55.803 -0.017 0.000 0.943 174 Q CB 0.009 28.769 28.738 0.036 0.000 1.233 174 Q HN 0.836 nan 8.270 nan 0.000 0.401 175 G N 1.223 109.988 108.800 -0.059 0.000 2.179 175 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.260 175 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.260 175 G C 0.011 174.866 174.900 -0.075 0.000 0.977 175 G CA 0.079 45.146 45.100 -0.055 0.000 0.641 175 G HN 0.612 nan 8.290 nan 0.000 0.533 176 V N 1.961 121.807 119.914 -0.113 0.000 2.555 176 V HA 0.577 4.681 4.120 -0.027 0.000 0.286 176 V C 0.992 177.007 176.094 -0.132 0.000 1.044 176 V CA 0.728 62.952 62.300 -0.127 0.000 1.026 176 V CB 1.325 33.044 31.823 -0.173 0.000 0.981 176 V HN 0.825 nan 8.190 nan 0.000 0.480 177 T N 4.593 119.086 114.554 -0.100 0.000 2.856 177 T HA 0.674 5.008 4.350 -0.027 0.000 0.283 177 T C -0.809 173.834 174.700 -0.095 0.000 1.008 177 T CA -0.764 61.277 62.100 -0.099 0.000 0.997 177 T CB 1.159 69.984 68.868 -0.071 0.000 0.992 177 T HN 0.364 nan 8.240 nan 0.000 0.454 178 L N 3.801 124.954 121.223 -0.116 0.000 2.283 178 L HA 0.699 5.023 4.340 -0.027 0.000 0.281 178 L C 0.890 177.680 176.870 -0.132 0.000 1.033 178 L CA -0.428 54.350 54.840 -0.105 0.000 0.848 178 L CB 0.265 42.256 42.059 -0.113 0.000 1.226 178 L HN 1.270 nan 8.230 nan 0.000 0.429 179 G N 1.289 110.073 108.800 -0.026 0.000 2.459 179 G HA2 0.374 4.318 3.960 -0.027 0.000 0.685 179 G HA3 0.374 4.318 3.960 -0.027 0.000 0.685 179 G C -0.285 174.759 174.900 0.239 0.000 1.303 179 G CA -0.336 44.850 45.100 0.143 0.000 0.907 179 G HN 1.020 nan 8.290 nan 0.000 0.632 180 G N -0.504 108.459 108.800 0.271 0.000 3.035 180 G HA2 0.412 4.356 3.960 -0.027 0.000 0.674 180 G HA3 0.412 4.356 3.960 -0.027 0.000 0.674 180 G C -0.040 174.893 174.900 0.056 0.000 1.159 180 G CA 0.514 45.703 45.100 0.148 0.000 1.098 180 G HN 1.741 nan 8.290 nan 0.000 0.473 181 T N 1.176 115.739 114.554 0.016 0.000 2.898 181 T HA 0.493 4.827 4.350 -0.027 0.000 0.301 181 T C 1.687 176.387 174.700 0.000 0.000 1.049 181 T CA 0.669 62.771 62.100 0.004 0.000 1.095 181 T CB 1.554 70.417 68.868 -0.008 0.000 0.976 181 T HN 1.462 nan 8.240 nan 0.000 0.539 182 G N 1.357 110.158 108.800 0.003 0.000 3.352 182 G HA2 0.014 3.958 3.960 -0.027 0.000 0.236 182 G HA3 0.014 3.958 3.960 -0.027 0.000 0.236 182 G C 1.052 175.949 174.900 -0.006 0.000 1.324 182 G CA -0.105 44.996 45.100 0.002 0.000 1.404 182 G HN 0.455 nan 8.290 nan 0.000 0.542 183 K N -0.172 120.219 120.400 -0.015 0.000 2.380 183 K HA 0.160 4.464 4.320 -0.027 0.000 0.198 183 K C 0.382 176.967 176.600 -0.026 0.000 1.070 183 K CA 0.477 56.753 56.287 -0.018 0.000 1.040 183 K CB 0.942 33.431 32.500 -0.019 0.000 0.903 183 K HN 0.529 nan 8.250 nan 0.000 0.549 184 E N -0.162 120.015 120.200 -0.037 0.000 2.433 184 E HA 0.199 4.533 4.350 -0.027 0.000 0.278 184 E C -0.930 175.641 176.600 -0.049 0.000 0.976 184 E CA -0.650 55.722 56.400 -0.046 0.000 0.793 184 E CB 1.763 31.423 29.700 -0.067 0.000 1.311 184 E HN -0.024 nan 8.360 nan 0.000 0.460 185 S N -0.343 115.332 115.700 -0.041 0.000 2.768 185 S HA 0.779 5.233 4.470 -0.027 0.000 0.300 185 S C 0.455 175.021 174.600 -0.056 0.000 1.122 185 S CA -0.017 58.157 58.200 -0.045 0.000 0.995 185 S CB 1.200 64.390 63.200 -0.017 0.000 1.195 185 S HN 1.133 nan 8.310 nan 0.000 0.547 186 G N 0.897 109.668 108.800 -0.049 0.000 3.265 186 G HA2 -0.033 3.911 3.960 -0.027 0.000 0.488 186 G HA3 -0.033 3.911 3.960 -0.027 0.000 0.488 186 G C -0.258 174.596 174.900 -0.077 0.000 0.742 186 G CA 0.094 45.167 45.100 -0.045 0.000 0.841 186 G HN 1.377 nan 8.290 nan 0.000 0.457 187 D N 0.738 121.091 120.400 -0.078 0.000 3.323 187 D HA -0.184 4.440 4.640 -0.027 0.000 0.198 187 D C 1.306 177.515 176.300 -0.153 0.000 1.187 187 D CA 1.231 55.175 54.000 -0.094 0.000 0.932 187 D CB 0.113 40.887 40.800 -0.043 0.000 0.814 187 D HN 0.760 nan 8.370 nan 0.000 0.397 188 R N 1.031 121.345 120.500 -0.310 0.000 2.487 188 R HA 0.256 4.580 4.340 -0.027 0.000 0.272 188 R C 0.185 176.279 176.300 -0.343 0.000 0.928 188 R CA -0.037 55.832 56.100 -0.386 0.000 1.077 188 R CB 0.523 30.467 30.300 -0.595 0.000 1.265 188 R HN 0.449 nan 8.270 nan 0.000 0.537 189 H N -0.436 118.614 119.070 -0.034 0.000 2.771 189 H HA 0.427 4.967 4.556 -0.027 0.000 0.367 189 H C -2.483 172.824 175.328 -0.035 0.000 1.172 189 H CA -2.629 53.396 56.048 -0.038 0.000 1.186 189 H CB 1.831 31.563 29.762 -0.050 0.000 1.790 189 H HN -0.208 nan 8.280 nan 0.000 0.556 190 P HA 0.084 nan 4.420 nan 0.000 0.274 190 P C -0.992 176.317 177.300 0.014 0.000 1.237 190 P CA -0.563 62.557 63.100 0.033 0.000 0.793 190 P CB 0.758 32.463 31.700 0.009 0.000 0.977 191 K N 1.340 121.738 120.400 -0.003 0.000 2.449 191 K HA 0.369 4.673 4.320 -0.027 0.000 0.257 191 K C -1.006 175.575 176.600 -0.032 0.000 0.989 191 K CA -0.689 55.589 56.287 -0.015 0.000 0.916 191 K CB 1.056 33.549 32.500 -0.011 0.000 1.136 191 K HN 0.158 nan 8.250 nan 0.000 0.439 192 V N 4.917 124.804 119.914 -0.045 0.000 2.364 192 V HA 0.272 4.376 4.120 -0.027 0.000 0.272 192 V C 0.603 176.646 176.094 -0.084 0.000 1.036 192 V CA -0.786 61.476 62.300 -0.064 0.000 0.880 192 V CB 0.744 32.528 31.823 -0.065 0.000 0.991 192 V HN 0.499 nan 8.190 nan 0.000 0.460 193 R N 2.347 122.787 120.500 -0.100 0.000 2.531 193 R HA 0.340 4.664 4.340 -0.027 0.000 0.260 193 R C 0.377 176.558 176.300 -0.199 0.000 1.144 193 R CA -0.769 55.257 56.100 -0.123 0.000 1.171 193 R CB 0.560 30.798 30.300 -0.103 0.000 1.199 193 R HN 0.815 nan 8.270 nan 0.000 0.594 194 E N -0.038 120.024 120.200 -0.229 0.000 2.452 194 E HA 0.047 4.381 4.350 -0.027 0.000 0.261 194 E C 0.453 176.662 176.600 -0.652 0.000 0.987 194 E CA 1.097 57.299 56.400 -0.331 0.000 0.926 194 E CB 0.142 29.694 29.700 -0.247 0.000 0.934 194 E HN 0.705 nan 8.360 nan 0.000 0.452 195 G N 2.631 111.067 108.800 -0.606 0.000 2.184 195 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.264 195 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.264 195 G C 0.426 175.034 174.900 -0.486 0.000 0.975 195 G CA 0.220 44.839 45.100 -0.802 0.000 0.642 195 G HN 0.494 nan 8.290 nan 0.000 0.536 199 G N 3.494 112.274 108.800 -0.034 0.000 2.606 199 G HA2 0.592 4.536 3.960 -0.027 0.000 0.252 199 G HA3 0.592 4.536 3.960 -0.027 0.000 0.252 199 G C 0.295 175.175 174.900 -0.032 0.000 1.206 199 G CA -0.108 44.978 45.100 -0.024 0.000 0.861 199 G HN 0.877 nan 8.290 nan 0.000 0.561 200 A N -0.593 122.215 122.820 -0.020 0.000 2.546 200 A HA 0.511 4.815 4.320 -0.027 0.000 0.243 200 A C 1.666 179.232 177.584 -0.030 0.000 1.063 200 A CA 1.182 53.206 52.037 -0.023 0.000 0.757 200 A CB -0.385 18.610 19.000 -0.007 0.000 0.991 200 A HN 2.591 nan 8.150 nan 0.000 0.503 201 G N 0.789 109.566 108.800 -0.039 0.000 2.179 201 G HA2 0.111 4.055 3.960 -0.027 0.000 0.260 201 G HA3 0.111 4.055 3.960 -0.027 0.000 0.260 201 G C 0.641 175.518 174.900 -0.039 0.000 0.977 201 G CA 0.561 45.639 45.100 -0.037 0.000 0.641 201 G HN 2.235 nan 8.290 nan 0.000 0.533 202 A N -0.482 122.312 122.820 -0.044 0.000 2.462 202 A HA 0.634 4.938 4.320 -0.027 0.000 0.243 202 A C 0.330 177.886 177.584 -0.047 0.000 1.076 202 A CA 0.616 52.628 52.037 -0.041 0.000 0.773 202 A CB 0.444 19.419 19.000 -0.042 0.000 1.010 202 A HN 0.270 nan 8.150 nan 0.000 0.493 203 K N 1.697 122.075 120.400 -0.036 0.000 2.394 203 K HA 0.575 4.879 4.320 -0.027 0.000 0.260 203 K C -1.055 175.528 176.600 -0.028 0.000 0.967 203 K CA 0.022 56.289 56.287 -0.034 0.000 0.855 203 K CB 1.153 33.638 32.500 -0.024 0.000 1.101 203 K HN 0.558 nan 8.250 nan 0.000 0.433 204 I N 5.423 125.974 120.570 -0.032 0.000 2.354 204 I HA 0.339 4.494 4.170 -0.027 0.000 0.286 204 I C -0.640 175.473 176.117 -0.006 0.000 1.007 204 I CA -0.724 60.562 61.300 -0.022 0.000 1.167 204 I CB 0.724 38.706 38.000 -0.031 0.000 1.320 204 I HN 0.252 nan 8.210 nan 0.000 0.458 205 L N 6.173 127.398 121.223 0.004 0.000 2.333 205 L HA 0.884 5.208 4.340 -0.027 0.000 0.280 205 L C 0.361 177.243 176.870 0.020 0.000 1.004 205 L CA -0.558 54.295 54.840 0.021 0.000 0.820 205 L CB 1.723 43.791 42.059 0.015 0.000 1.247 205 L HN 0.844 nan 8.230 nan 0.000 0.416 206 G N 2.175 110.995 108.800 0.034 0.000 2.497 206 G HA2 -0.211 3.733 3.960 -0.027 0.000 0.686 206 G HA3 -0.211 3.733 3.960 -0.027 0.000 0.686 206 G C -0.852 174.051 174.900 0.004 0.000 1.288 206 G CA -0.884 44.220 45.100 0.007 0.000 0.899 206 G HN 0.665 nan 8.290 nan 0.000 0.608 207 N N 0.532 119.219 118.700 -0.021 0.000 2.971 207 N HA 0.338 5.062 4.740 -0.027 0.000 0.294 207 N C 0.576 176.081 175.510 -0.008 0.000 1.210 207 N CA 0.327 53.366 53.050 -0.018 0.000 1.157 207 N CB -0.909 37.557 38.487 -0.035 0.000 1.450 207 N HN 0.875 nan 8.380 nan 0.000 0.527 208 I N -2.325 118.244 120.570 -0.002 0.000 2.957 208 I HA 0.596 4.750 4.170 -0.027 0.000 0.310 208 I C -0.366 175.748 176.117 -0.005 0.000 1.063 208 I CA -0.972 60.326 61.300 -0.003 0.000 1.033 208 I CB 1.987 39.985 38.000 -0.003 0.000 1.230 208 I HN -0.127 nan 8.210 nan 0.000 0.447 209 E N 3.124 123.320 120.200 -0.007 0.000 2.146 209 E HA 0.363 4.697 4.350 -0.027 0.000 0.282 209 E C -1.107 175.483 176.600 -0.017 0.000 0.989 209 E CA -0.527 55.866 56.400 -0.011 0.000 0.799 209 E CB 2.351 32.047 29.700 -0.006 0.000 1.088 209 E HN 0.462 nan 8.360 nan 0.000 0.397 210 V N 3.231 123.128 119.914 -0.028 0.000 2.318 210 V HA 0.310 4.414 4.120 -0.027 0.000 0.271 210 V C 0.840 176.901 176.094 -0.054 0.000 1.030 210 V CA -0.795 61.482 62.300 -0.038 0.000 0.844 210 V CB 1.126 32.921 31.823 -0.046 0.000 1.015 210 V HN 0.674 nan 8.190 nan 0.000 0.460 211 G N 4.148 112.921 108.800 -0.045 0.000 2.569 211 G HA2 0.337 4.281 3.960 -0.027 0.000 0.249 211 G HA3 0.337 4.281 3.960 -0.027 0.000 0.249 211 G C 0.094 174.927 174.900 -0.112 0.000 1.216 211 G CA -0.706 44.362 45.100 -0.053 0.000 0.845 211 G HN 0.915 nan 8.290 nan 0.000 0.568 212 K N -0.310 120.011 120.400 -0.132 0.000 2.524 212 K HA 0.045 4.349 4.320 -0.027 0.000 0.279 212 K C -0.527 175.877 176.600 -0.326 0.000 0.993 212 K CA 0.011 56.153 56.287 -0.242 0.000 1.030 212 K CB 0.036 32.454 32.500 -0.136 0.000 0.891 212 K HN 0.651 nan 8.250 nan 0.000 0.488 213 Y N -1.238 118.860 120.300 -0.337 0.000 4.798 213 Y HA -0.345 4.189 4.550 -0.026 0.000 0.237 213 Y C 0.666 176.408 175.900 -0.264 0.000 1.017 213 Y CA 0.526 58.400 58.100 -0.375 0.000 2.010 213 Y CB -2.079 35.976 38.460 -0.676 0.000 1.582 213 Y HN 0.849 nan 8.280 nan 0.000 0.621 214 A N 0.510 123.262 122.820 -0.114 0.000 2.406 214 A HA 0.528 4.832 4.320 -0.027 0.000 0.243 214 A C 0.333 177.906 177.584 -0.018 0.000 1.082 214 A CA -0.080 51.934 52.037 -0.038 0.000 0.786 214 A CB 0.390 19.367 19.000 -0.039 0.000 1.029 214 A HN 0.263 nan 8.150 nan 0.000 0.495 215 K N 0.988 121.392 120.400 0.007 0.000 2.358 215 K HA 0.496 4.800 4.320 -0.027 0.000 0.260 215 K C -1.006 175.593 176.600 -0.002 0.000 0.956 215 K CA -0.183 56.107 56.287 0.005 0.000 0.834 215 K CB 1.545 34.059 32.500 0.022 0.000 1.102 215 K HN 0.472 nan 8.250 nan 0.000 0.431 216 I N 2.773 123.334 120.570 -0.014 0.000 2.331 216 I HA 0.301 4.455 4.170 -0.027 0.000 0.292 216 I C 1.060 177.169 176.117 -0.013 0.000 0.998 216 I CA -0.606 60.685 61.300 -0.016 0.000 1.267 216 I CB 0.882 38.866 38.000 -0.027 0.000 1.386 216 I HN 0.651 nan 8.210 nan 0.000 0.476 217 G N 4.282 113.077 108.800 -0.009 0.000 2.606 217 G HA2 0.428 4.372 3.960 -0.027 0.000 0.252 217 G HA3 0.428 4.372 3.960 -0.027 0.000 0.252 217 G C 0.151 175.044 174.900 -0.013 0.000 1.206 217 G CA -0.379 44.717 45.100 -0.007 0.000 0.861 217 G HN 0.831 nan 8.290 nan 0.000 0.561 218 A N 0.906 123.719 122.820 -0.012 0.000 2.531 218 A HA 0.330 4.634 4.320 -0.027 0.000 0.236 218 A C 1.173 178.748 177.584 -0.016 0.000 1.062 218 A CA 0.343 52.371 52.037 -0.015 0.000 0.760 218 A CB -0.136 18.857 19.000 -0.012 0.000 0.995 218 A HN 1.064 nan 8.150 nan 0.000 0.501 219 N N -0.076 118.612 118.700 -0.019 0.000 2.681 219 N HA -0.149 4.575 4.740 -0.027 0.000 0.250 219 N C -0.089 175.411 175.510 -0.016 0.000 1.133 219 N CA 1.422 54.461 53.050 -0.019 0.000 0.732 219 N CB -1.668 36.810 38.487 -0.016 0.000 1.107 219 N HN 0.628 nan 8.380 nan 0.000 0.559 220 S N -0.381 115.309 115.700 -0.017 0.000 2.592 220 S HA 0.475 4.929 4.470 -0.027 0.000 0.271 220 S C 0.620 175.210 174.600 -0.016 0.000 1.326 220 S CA -0.577 57.614 58.200 -0.015 0.000 1.024 220 S CB 2.202 65.394 63.200 -0.014 0.000 0.921 220 S HN 0.057 nan 8.310 nan 0.000 0.527 221 V N 3.115 123.022 119.914 -0.013 0.000 2.326 221 V HA 0.272 4.376 4.120 -0.027 0.000 0.281 221 V C -0.458 175.630 176.094 -0.010 0.000 1.015 221 V CA -0.622 61.671 62.300 -0.012 0.000 0.823 221 V CB 1.262 33.079 31.823 -0.009 0.000 1.009 221 V HN 0.658 nan 8.190 nan 0.000 0.436 222 V N 7.157 127.064 119.914 -0.012 0.000 2.334 222 V HA 0.301 4.405 4.120 -0.027 0.000 0.267 222 V C 0.746 176.836 176.094 -0.007 0.000 1.040 222 V CA 0.046 62.340 62.300 -0.010 0.000 0.866 222 V CB 1.206 33.021 31.823 -0.014 0.000 1.019 222 V HN 0.764 nan 8.190 nan 0.000 0.468 223 L N 3.802 125.022 121.223 -0.004 0.000 2.638 223 L HA 0.365 4.689 4.340 -0.027 0.000 0.232 223 L C 0.548 177.416 176.870 -0.002 0.000 1.099 223 L CA 0.315 55.153 54.840 -0.003 0.000 0.883 223 L CB 0.129 42.187 42.059 -0.002 0.000 1.136 223 L HN 0.583 nan 8.230 nan 0.000 0.492 224 N N -0.748 117.951 118.700 -0.002 0.000 2.262 224 N HA 0.394 5.118 4.740 -0.027 0.000 0.295 224 N C -2.664 172.845 175.510 -0.001 0.000 1.161 224 N CA -1.465 51.584 53.050 -0.001 0.000 0.767 224 N CB 1.880 40.368 38.487 0.001 0.000 1.499 224 N HN -0.260 nan 8.380 nan 0.000 0.476 225 P HA 0.006 nan 4.420 nan 0.000 0.265 225 P C -1.044 176.258 177.300 0.003 0.000 1.193 225 P CA -0.001 63.099 63.100 0.000 0.000 0.765 225 P CB 0.543 32.245 31.700 0.003 0.000 0.823 226 V N 6.047 125.961 119.914 -0.000 0.000 2.370 226 V HA 0.309 4.413 4.120 -0.027 0.000 0.283 226 V C -1.857 174.243 176.094 0.010 0.000 1.023 226 V CA -1.894 60.409 62.300 0.004 0.000 0.857 226 V CB 1.169 32.989 31.823 -0.005 0.000 0.985 226 V HN 0.563 nan 8.190 nan 0.000 0.443 227 P HA 0.183 nan 4.420 nan 0.000 0.272 227 P C -0.177 177.158 177.300 0.057 0.000 1.230 227 P CA -0.440 62.685 63.100 0.042 0.000 0.788 227 P CB 0.647 32.379 31.700 0.052 0.000 0.949 228 E N 0.520 120.769 120.200 0.082 0.000 2.529 228 E HA -0.107 4.227 4.350 -0.027 0.000 0.259 228 E C -0.275 176.464 176.600 0.232 0.000 0.966 228 E CA 0.636 57.093 56.400 0.095 0.000 0.937 228 E CB -0.429 29.396 29.700 0.208 0.000 0.923 228 E HN 0.412 nan 8.360 nan 0.000 0.468 229 Y N -1.607 118.746 120.300 0.089 0.000 4.916 229 Y HA -0.338 4.196 4.550 -0.026 0.000 0.247 229 Y C 0.538 176.468 175.900 0.051 0.000 0.962 229 Y CA 0.457 58.605 58.100 0.080 0.000 1.933 229 Y CB -1.862 36.629 38.460 0.053 0.000 1.451 229 Y HN 0.605 nan 8.280 nan 0.000 0.539 230 A N 0.411 123.315 122.820 0.140 0.000 2.351 230 A HA 0.619 4.923 4.320 -0.027 0.000 0.257 230 A C 0.556 178.177 177.584 0.061 0.000 1.087 230 A CA 0.505 52.596 52.037 0.090 0.000 0.798 230 A CB 0.352 19.389 19.000 0.062 0.000 1.033 230 A HN 0.206 nan 8.150 nan 0.000 0.488 231 T N 1.447 116.031 114.554 0.050 0.000 2.771 231 T HA 0.605 4.939 4.350 -0.027 0.000 0.281 231 T C 0.010 174.723 174.700 0.021 0.000 0.982 231 T CA 0.242 62.361 62.100 0.033 0.000 0.978 231 T CB 1.283 70.171 68.868 0.033 0.000 0.930 231 T HN 1.047 nan 8.240 nan 0.000 0.447 232 A N 2.407 125.235 122.820 0.012 0.000 2.340 232 A HA 0.996 5.300 4.320 -0.027 0.000 0.331 232 A C -0.412 177.174 177.584 0.002 0.000 1.140 232 A CA -0.772 51.269 52.037 0.007 0.000 0.801 232 A CB 1.140 20.141 19.000 0.002 0.000 1.234 232 A HN 1.192 nan 8.150 nan 0.000 0.469 233 A N 0.311 123.132 122.820 0.001 0.000 2.605 233 A HA 0.916 5.220 4.320 -0.027 0.000 0.294 233 A C 0.037 177.620 177.584 -0.002 0.000 1.062 233 A CA 0.283 52.320 52.037 -0.001 0.000 0.682 233 A CB 0.600 19.601 19.000 0.001 0.000 1.278 233 A HN 2.925 nan 8.150 nan 0.000 0.410 234 G N -1.507 107.291 108.800 -0.004 0.000 2.663 234 G HA2 0.457 4.401 3.960 -0.027 0.000 0.686 234 G HA3 0.457 4.401 3.960 -0.027 0.000 0.686 234 G C -0.510 174.387 174.900 -0.005 0.000 1.288 234 G CA 0.221 45.318 45.100 -0.004 0.000 0.836 234 G HN 2.346 nan 8.290 nan 0.000 0.584 235 V N 2.175 122.086 119.914 -0.005 0.000 2.443 235 V HA 0.810 4.914 4.120 -0.027 0.000 0.293 235 V C -1.111 174.981 176.094 -0.004 0.000 1.021 235 V CA -0.710 61.587 62.300 -0.006 0.000 0.848 235 V CB 1.194 33.013 31.823 -0.007 0.000 0.998 235 V HN 1.166 nan 8.190 nan 0.000 0.424 236 P HA 0.373 nan 4.420 nan 0.000 0.271 236 P C -0.185 177.113 177.300 -0.003 0.000 1.244 236 P CA -0.180 62.918 63.100 -0.004 0.000 0.793 236 P CB 0.770 32.468 31.700 -0.003 0.000 0.984 237 A N 1.646 124.464 122.820 -0.003 0.000 2.363 237 A HA 0.431 4.735 4.320 -0.027 0.000 0.270 237 A C 0.462 178.046 177.584 0.000 0.000 1.121 237 A CA -0.548 51.488 52.037 -0.002 0.000 0.800 237 A CB 0.110 19.108 19.000 -0.004 0.000 1.052 237 A HN 0.536 nan 8.150 nan 0.000 0.493 238 R N 1.870 122.371 120.500 0.002 0.000 2.832 238 R HA 0.556 4.880 4.340 -0.027 0.000 0.271 238 R C -0.808 175.496 176.300 0.007 0.000 0.996 238 R CA -1.048 55.055 56.100 0.004 0.000 0.977 238 R CB 0.914 31.216 30.300 0.004 0.000 1.168 238 R HN 0.514 nan 8.270 nan 0.000 0.482 239 I N 1.540 122.116 120.570 0.010 0.000 2.779 239 I HA 0.172 4.326 4.170 -0.027 0.000 0.285 239 I C 0.665 176.791 176.117 0.014 0.000 1.134 239 I CA -0.300 61.008 61.300 0.014 0.000 1.398 239 I CB 0.733 38.744 38.000 0.018 0.000 1.404 239 I HN 0.341 nan 8.210 nan 0.000 0.587 240 V N 0.000 119.924 119.914 0.017 0.000 2.409 240 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 240 V CA 0.000 62.309 62.300 0.016 0.000 1.235 240 V CB 0.000 31.831 31.823 0.014 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556