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 2ahr_1_E DATA FIRST_RESID -2 DATA SEQUENCE SNAXKIGIIG VGKXASAIIK GLKQTPHELI ISGSSLERSK EIAEQLALPY DATA SEQUENCE AXSHQDLIDQ VDLVILGIKP QLFETVLKPL HFKQPIISXA AGISLQRLAT DATA SEQUENCE FVGQDLPLLR IXPNXNAQIL QSSTALTGNA LVSQELQARV RDLTDSFGST DATA SEQUENCE FDISEKDFDT FTALAGSSPA YIYLFIEALA KAGVKNGIPK AKALEIVTQT DATA SEQUENCE VLASASNLKT SSQSPHDFID AICSPGGTTI AGLXELERLG LTATVSSAID DATA SEQUENCE KTIDKAKSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.619 174.600 0.032 0.000 1.055 -2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 -1 N N 1.273 119.989 118.700 0.027 0.000 2.334 -1 N HA -0.066 4.674 4.740 -0.000 0.000 0.187 -1 N C 0.857 176.431 175.510 0.107 0.000 1.016 -1 N CA 1.272 54.354 53.050 0.054 0.000 0.879 -1 N CB -1.163 37.342 38.487 0.029 0.000 0.965 -1 N HN 1.039 nan 8.380 nan 0.000 0.438 3 I N 1.494 122.086 120.570 0.037 0.000 2.406 3 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 3 I C 0.485 176.625 176.117 0.039 0.000 0.999 3 I CA -0.693 60.621 61.300 0.024 0.000 1.124 3 I CB 2.056 40.061 38.000 0.008 0.000 1.289 3 I HN 0.665 nan 8.210 nan 0.000 0.441 4 G N 6.378 115.203 108.800 0.041 0.000 2.388 4 G HA2 0.745 4.705 3.960 -0.000 0.000 0.330 4 G HA3 0.745 4.705 3.960 -0.000 0.000 0.330 4 G C -0.955 173.971 174.900 0.043 0.000 1.142 4 G CA -0.388 44.741 45.100 0.048 0.000 0.908 4 G HN 0.408 nan 8.290 nan 0.000 0.473 5 I N 1.809 122.402 120.570 0.040 0.000 2.389 5 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 5 I C -0.136 175.986 176.117 0.009 0.000 0.999 5 I CA -0.364 60.949 61.300 0.022 0.000 1.129 5 I CB 1.934 39.947 38.000 0.021 0.000 1.288 5 I HN 0.277 nan 8.210 nan 0.000 0.444 6 I N 6.013 126.558 120.570 -0.041 0.000 2.304 6 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 6 I C 0.606 176.654 176.117 -0.116 0.000 1.018 6 I CA -0.337 60.881 61.300 -0.138 0.000 1.260 6 I CB 0.885 38.707 38.000 -0.297 0.000 1.390 6 I HN 0.815 nan 8.210 nan 0.000 0.475 7 G N 4.698 113.468 108.800 -0.051 0.000 3.450 7 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.668 7 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.668 7 G C -0.906 173.997 174.900 0.005 0.000 0.941 7 G CA -0.989 44.107 45.100 -0.008 0.000 0.766 7 G HN 0.483 nan 8.290 nan 0.000 0.451 8 V N 3.980 123.905 119.914 0.018 0.000 2.320 8 V HA 0.739 4.859 4.120 -0.000 0.000 0.268 8 V C 1.105 177.204 176.094 0.009 0.000 1.021 8 V CA 0.321 62.628 62.300 0.011 0.000 0.813 8 V CB 0.704 32.537 31.823 0.017 0.000 1.054 8 V HN 1.385 nan 8.190 nan 0.000 0.444 9 G N 3.083 111.886 108.800 0.006 0.000 2.782 9 G HA2 0.438 4.398 3.960 -0.000 0.000 0.201 9 G HA3 0.438 4.398 3.960 -0.000 0.000 0.201 9 G C 0.000 174.897 174.900 -0.005 0.000 1.374 9 G CA -0.730 44.373 45.100 0.004 0.000 1.039 9 G HN 0.474 nan 8.290 nan 0.000 0.576 13 S N 1.183 116.856 115.700 -0.045 0.000 2.359 13 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 13 S C 2.254 176.821 174.600 -0.054 0.000 1.035 13 S CA 2.013 60.192 58.200 -0.035 0.000 1.018 13 S CB -0.516 62.672 63.200 -0.020 0.000 0.876 13 S HN 1.266 nan 8.310 nan 0.000 0.448 14 A N 1.996 124.772 122.820 -0.073 0.000 1.917 14 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 14 A C 2.194 179.680 177.584 -0.163 0.000 1.182 14 A CA 1.845 53.828 52.037 -0.091 0.000 0.633 14 A CB -0.930 18.018 19.000 -0.087 0.000 0.819 14 A HN 0.711 nan 8.150 nan 0.000 0.448 15 I N -3.370 117.024 120.570 -0.293 0.000 2.928 15 I HA -0.060 4.110 4.170 -0.000 0.000 0.266 15 I C 1.673 177.692 176.117 -0.163 0.000 1.234 15 I CA 0.545 61.547 61.300 -0.498 0.000 1.483 15 I CB -0.205 37.227 38.000 -0.946 0.000 1.097 15 I HN 0.084 nan 8.210 nan 0.000 0.455 16 I N 2.059 122.582 120.570 -0.078 0.000 2.163 16 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 16 I C 2.579 178.718 176.117 0.036 0.000 1.085 16 I CA 1.547 62.847 61.300 0.000 0.000 1.347 16 I CB -1.415 36.587 38.000 0.004 0.000 1.044 16 I HN 0.442 nan 8.210 nan 0.000 0.408 17 K N 0.843 121.258 120.400 0.025 0.000 2.059 17 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 17 K C 2.103 178.755 176.600 0.087 0.000 1.050 17 K CA 2.090 58.406 56.287 0.048 0.000 0.927 17 K CB -0.508 32.014 32.500 0.038 0.000 0.714 17 K HN 0.410 nan 8.250 nan 0.000 0.447 18 G N 1.089 109.970 108.800 0.135 0.000 2.422 18 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 18 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 18 G C 1.537 176.560 174.900 0.205 0.000 1.146 18 G CA 0.605 45.835 45.100 0.217 0.000 0.769 18 G HN 0.250 nan 8.290 nan 0.000 0.547 19 L N -0.237 121.106 121.223 0.200 0.000 2.217 19 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 19 L C 2.760 179.709 176.870 0.131 0.000 1.107 19 L CA 0.784 55.733 54.840 0.181 0.000 0.783 19 L CB -0.176 41.980 42.059 0.161 0.000 0.919 19 L HN 0.168 nan 8.230 nan 0.000 0.442 20 K N -0.084 120.374 120.400 0.097 0.000 2.283 20 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 20 K C 1.618 178.251 176.600 0.056 0.000 1.048 20 K CA 0.804 57.132 56.287 0.069 0.000 0.948 20 K CB 0.022 32.554 32.500 0.054 0.000 0.742 20 K HN 0.429 nan 8.250 nan 0.000 0.458 21 Q N 0.667 120.506 119.800 0.066 0.000 2.365 21 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 21 Q C 0.315 176.333 176.000 0.031 0.000 0.929 21 Q CA 0.339 56.169 55.803 0.045 0.000 0.948 21 Q CB 0.532 29.300 28.738 0.051 0.000 1.043 21 Q HN 0.284 nan 8.270 nan 0.000 0.505 22 T N -3.276 111.303 114.554 0.041 0.000 2.936 22 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 22 T C -2.149 172.479 174.700 -0.121 0.000 1.003 22 T CA -1.992 60.100 62.100 -0.013 0.000 1.005 22 T CB 1.409 70.359 68.868 0.135 0.000 1.097 22 T HN -0.223 nan 8.240 nan 0.000 0.532 23 P HA 0.063 nan 4.420 nan 0.000 0.237 23 P C 0.252 177.399 177.300 -0.254 0.000 1.178 23 P CA 0.558 63.483 63.100 -0.291 0.000 0.766 23 P CB -0.138 31.358 31.700 -0.339 0.000 0.876 24 H N 0.185 119.271 119.070 0.026 0.000 2.607 24 H HA 0.221 4.777 4.556 -0.000 0.000 0.367 24 H C 0.231 175.575 175.328 0.028 0.000 1.181 24 H CA 0.006 56.070 56.048 0.028 0.000 1.402 24 H CB 0.805 30.587 29.762 0.034 0.000 1.474 24 H HN 0.099 nan 8.280 nan 0.000 0.596 25 E N 1.430 121.727 120.200 0.161 0.000 2.216 25 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 25 E C -0.920 175.733 176.600 0.088 0.000 0.997 25 E CA -0.574 55.882 56.400 0.092 0.000 0.817 25 E CB 0.700 30.440 29.700 0.066 0.000 1.096 25 E HN 0.335 nan 8.360 nan 0.000 0.393 26 L N 5.241 126.505 121.223 0.069 0.000 2.362 26 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 26 L C -0.418 176.481 176.870 0.050 0.000 1.002 26 L CA -0.976 53.901 54.840 0.063 0.000 0.818 26 L CB 1.737 43.836 42.059 0.067 0.000 1.298 26 L HN 0.580 nan 8.230 nan 0.000 0.420 27 I N 2.846 123.446 120.570 0.049 0.000 2.752 27 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 27 I C -1.211 174.944 176.117 0.064 0.000 1.219 27 I CA -0.597 60.733 61.300 0.050 0.000 1.030 27 I CB 2.270 40.288 38.000 0.030 0.000 1.259 27 I HN 0.629 nan 8.210 nan 0.000 0.423 28 I N 3.526 124.148 120.570 0.088 0.000 3.023 28 I HA 0.819 4.989 4.170 -0.000 0.000 0.312 28 I C -0.575 175.624 176.117 0.135 0.000 1.056 28 I CA -0.629 60.729 61.300 0.097 0.000 1.033 28 I CB 2.006 40.059 38.000 0.087 0.000 1.233 28 I HN 0.445 nan 8.210 nan 0.000 0.462 29 S N 0.928 116.710 115.700 0.137 0.000 2.652 29 S HA 0.729 5.199 4.470 -0.000 0.000 0.273 29 S C -0.353 174.378 174.600 0.217 0.000 1.172 29 S CA -0.209 58.114 58.200 0.206 0.000 1.009 29 S CB 0.359 63.745 63.200 0.311 0.000 1.094 29 S HN 1.278 nan 8.310 nan 0.000 0.471 30 G N 1.838 110.736 108.800 0.164 0.000 2.543 30 G HA2 0.421 4.381 3.960 -0.000 0.000 0.267 30 G HA3 0.421 4.381 3.960 -0.000 0.000 0.267 30 G C 1.207 176.196 174.900 0.148 0.000 1.406 30 G CA 0.139 45.311 45.100 0.120 0.000 1.048 30 G HN 1.055 nan 8.290 nan 0.000 0.548 31 S N -1.560 114.185 115.700 0.076 0.000 2.436 31 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 31 S C 1.084 175.689 174.600 0.008 0.000 1.014 31 S CA 0.995 59.232 58.200 0.061 0.000 0.950 31 S CB -0.344 62.879 63.200 0.038 0.000 0.784 31 S HN 1.242 nan 8.310 nan 0.000 0.504 32 S N -0.272 115.419 115.700 -0.015 0.000 2.588 32 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 32 S C 0.198 174.765 174.600 -0.055 0.000 1.130 32 S CA -0.750 57.423 58.200 -0.044 0.000 0.855 32 S CB 1.291 64.469 63.200 -0.037 0.000 1.116 32 S HN 0.108 nan 8.310 nan 0.000 0.472 33 L N 1.379 122.564 121.223 -0.063 0.000 2.079 33 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 33 L C 2.455 179.253 176.870 -0.120 0.000 1.081 33 L CA 2.333 57.133 54.840 -0.066 0.000 0.752 33 L CB -0.874 41.164 42.059 -0.034 0.000 0.896 33 L HN 1.025 nan 8.230 nan 0.000 0.433 34 E N -1.045 119.100 120.200 -0.092 0.000 2.058 34 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 34 E C 2.221 178.753 176.600 -0.113 0.000 0.997 34 E CA 1.032 57.372 56.400 -0.100 0.000 0.801 34 E CB 0.002 29.664 29.700 -0.064 0.000 0.746 34 E HN 0.349 nan 8.360 nan 0.000 0.450 35 R N 0.215 120.666 120.500 -0.081 0.000 2.096 35 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 35 R C 2.489 178.738 176.300 -0.084 0.000 1.127 35 R CA 1.215 57.276 56.100 -0.065 0.000 0.968 35 R CB -0.641 29.640 30.300 -0.031 0.000 0.861 35 R HN 0.162 nan 8.270 nan 0.000 0.440 36 S N 1.376 117.013 115.700 -0.105 0.000 2.348 36 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 36 S C 1.805 176.243 174.600 -0.269 0.000 1.033 36 S CA 1.269 59.404 58.200 -0.109 0.000 1.010 36 S CB -0.133 63.042 63.200 -0.042 0.000 0.891 36 S HN 0.337 nan 8.310 nan 0.000 0.442 37 K N 1.208 121.268 120.400 -0.566 0.000 2.044 37 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 37 K C 2.308 178.739 176.600 -0.283 0.000 1.049 37 K CA 1.556 57.412 56.287 -0.719 0.000 0.927 37 K CB -0.247 31.873 32.500 -0.634 0.000 0.713 37 K HN 0.435 nan 8.250 nan 0.000 0.443 38 E N 0.896 120.983 120.200 -0.187 0.000 2.085 38 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 38 E C 2.038 178.602 176.600 -0.060 0.000 0.994 38 E CA 1.478 57.819 56.400 -0.098 0.000 0.801 38 E CB -0.040 29.613 29.700 -0.077 0.000 0.743 38 E HN 0.414 nan 8.360 nan 0.000 0.453 39 I N -1.841 118.697 120.570 -0.053 0.000 2.852 39 I HA 0.138 4.308 4.170 -0.000 0.000 0.264 39 I C 2.127 178.247 176.117 0.005 0.000 1.179 39 I CA 1.153 62.443 61.300 -0.017 0.000 1.480 39 I CB -0.095 37.902 38.000 -0.005 0.000 1.111 39 I HN -0.028 nan 8.210 nan 0.000 0.441 40 A N 0.947 123.773 122.820 0.010 0.000 1.933 40 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 40 A C 2.289 179.908 177.584 0.058 0.000 1.175 40 A CA 1.945 54.026 52.037 0.073 0.000 0.628 40 A CB -0.873 18.235 19.000 0.181 0.000 0.814 40 A HN 0.628 nan 8.150 nan 0.000 0.444 41 E N -0.146 120.065 120.200 0.018 0.000 2.033 41 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 41 E C 2.135 178.744 176.600 0.016 0.000 1.011 41 E CA 1.929 58.338 56.400 0.015 0.000 0.815 41 E CB -0.209 29.484 29.700 -0.012 0.000 0.755 41 E HN 0.550 nan 8.360 nan 0.000 0.451 42 Q N -0.357 119.447 119.800 0.007 0.000 2.167 42 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 42 Q C 2.197 178.205 176.000 0.014 0.000 0.970 42 Q CA 0.994 56.801 55.803 0.007 0.000 0.855 42 Q CB 0.018 28.756 28.738 -0.000 0.000 0.911 42 Q HN 0.420 nan 8.270 nan 0.000 0.438 43 L N -0.600 120.635 121.223 0.021 0.000 2.585 43 L HA 0.278 4.618 4.340 -0.000 0.000 0.226 43 L C 0.496 177.385 176.870 0.033 0.000 1.113 43 L CA 0.095 54.950 54.840 0.026 0.000 0.876 43 L CB 0.030 42.106 42.059 0.029 0.000 1.072 43 L HN 0.046 nan 8.230 nan 0.000 0.468 44 A N 1.028 123.870 122.820 0.038 0.000 2.667 44 A HA -0.189 4.131 4.320 -0.000 0.000 0.298 44 A C -0.274 177.339 177.584 0.049 0.000 1.483 44 A CA 0.725 52.787 52.037 0.042 0.000 0.738 44 A CB -2.092 16.927 19.000 0.032 0.000 1.067 44 A HN 0.345 nan 8.150 nan 0.000 0.451 45 L N -1.009 120.254 121.223 0.066 0.000 2.376 45 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 45 L C -2.326 174.600 176.870 0.093 0.000 1.013 45 L CA -2.667 52.214 54.840 0.068 0.000 0.822 45 L CB 2.132 44.230 42.059 0.065 0.000 1.388 45 L HN 0.113 nan 8.230 nan 0.000 0.413 46 P HA 0.108 nan 4.420 nan 0.000 0.269 46 P C -1.673 175.675 177.300 0.080 0.000 1.209 46 P CA 0.129 63.240 63.100 0.018 0.000 0.776 46 P CB 0.193 31.877 31.700 -0.027 0.000 0.876 47 Y N 0.515 120.826 120.300 0.018 0.000 2.549 47 Y HA 0.835 5.385 4.550 -0.000 0.000 0.339 47 Y C -0.306 175.605 175.900 0.018 0.000 1.053 47 Y CA -1.704 56.408 58.100 0.021 0.000 1.105 47 Y CB 0.764 39.233 38.460 0.017 0.000 1.258 47 Y HN 0.478 nan 8.280 nan 0.000 0.478 51 H N 0.457 119.511 119.070 -0.026 0.000 2.389 51 H HA 0.054 4.610 4.556 -0.000 0.000 0.299 51 H C 2.082 177.349 175.328 -0.101 0.000 1.081 51 H CA 2.208 58.225 56.048 -0.051 0.000 1.345 51 H CB -0.420 29.305 29.762 -0.061 0.000 1.393 51 H HN 0.655 nan 8.280 nan 0.000 0.520 52 Q N 0.968 120.769 119.800 0.001 0.000 2.079 52 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 52 Q C 1.899 177.879 176.000 -0.034 0.000 0.974 52 Q CA 1.697 57.465 55.803 -0.057 0.000 0.840 52 Q CB -0.270 28.446 28.738 -0.037 0.000 0.898 52 Q HN 0.399 nan 8.270 nan 0.000 0.430 53 D N -0.864 119.528 120.400 -0.013 0.000 2.123 53 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 53 D C 1.749 178.048 176.300 -0.001 0.000 0.992 53 D CA 1.046 55.041 54.000 -0.009 0.000 0.833 53 D CB -0.265 40.530 40.800 -0.007 0.000 0.954 53 D HN 0.309 nan 8.370 nan 0.000 0.455 54 L N 0.881 122.117 121.223 0.023 0.000 1.970 54 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 54 L C 2.248 179.125 176.870 0.013 0.000 1.071 54 L CA 1.685 56.546 54.840 0.034 0.000 0.751 54 L CB -1.232 40.875 42.059 0.080 0.000 0.889 54 L HN 0.237 nan 8.230 nan 0.000 0.432 55 I N 0.483 121.039 120.570 -0.023 0.000 2.264 55 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 55 I C 1.927 178.031 176.117 -0.022 0.000 1.111 55 I CA 1.453 62.722 61.300 -0.051 0.000 1.382 55 I CB -0.491 37.372 38.000 -0.229 0.000 1.060 55 I HN 0.290 nan 8.210 nan 0.000 0.418 56 D N 0.395 120.781 120.400 -0.024 0.000 2.348 56 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 56 D C 1.882 178.180 176.300 -0.003 0.000 0.970 56 D CA 0.879 54.871 54.000 -0.014 0.000 0.889 56 D CB -0.047 40.742 40.800 -0.019 0.000 0.912 56 D HN 0.649 nan 8.370 nan 0.000 0.524 57 Q N -0.728 119.073 119.800 0.001 0.000 2.214 57 Q HA 0.229 4.569 4.340 -0.000 0.000 0.229 57 Q C 0.314 176.323 176.000 0.015 0.000 0.835 57 Q CA -0.042 55.764 55.803 0.005 0.000 0.953 57 Q CB 1.025 29.762 28.738 -0.002 0.000 1.131 57 Q HN -0.086 nan 8.270 nan 0.000 0.501 58 V N 1.914 121.841 119.914 0.023 0.000 2.713 58 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 58 V C 0.214 176.329 176.094 0.034 0.000 1.052 58 V CA -0.389 61.929 62.300 0.031 0.000 0.967 58 V CB 1.909 33.757 31.823 0.041 0.000 1.019 58 V HN 0.250 nan 8.190 nan 0.000 0.459 59 D N 2.238 122.654 120.400 0.028 0.000 2.354 59 D HA 0.165 4.805 4.640 -0.000 0.000 0.209 59 D C -0.188 176.123 176.300 0.019 0.000 1.015 59 D CA 0.605 54.618 54.000 0.022 0.000 0.867 59 D CB 1.278 42.087 40.800 0.014 0.000 0.933 59 D HN 0.166 nan 8.370 nan 0.000 0.520 60 L N 0.722 121.957 121.223 0.020 0.000 2.611 60 L HA 0.248 4.588 4.340 -0.000 0.000 0.260 60 L C -1.638 175.251 176.870 0.032 0.000 0.924 60 L CA -0.621 54.227 54.840 0.014 0.000 0.901 60 L CB 2.336 44.380 42.059 -0.024 0.000 1.369 60 L HN -0.367 nan 8.230 nan 0.000 0.415 61 V N 5.531 125.471 119.914 0.044 0.000 2.547 61 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 61 V C -0.096 176.004 176.094 0.009 0.000 1.040 61 V CA -0.382 61.951 62.300 0.054 0.000 0.913 61 V CB 1.827 33.729 31.823 0.132 0.000 0.992 61 V HN 0.597 nan 8.190 nan 0.000 0.449 62 I N 5.014 125.590 120.570 0.011 0.000 2.406 62 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 62 I C -0.668 175.436 176.117 -0.021 0.000 0.999 62 I CA -0.458 60.844 61.300 0.003 0.000 1.124 62 I CB 1.770 39.785 38.000 0.025 0.000 1.289 62 I HN 0.339 nan 8.210 nan 0.000 0.441 63 L N 5.850 127.049 121.223 -0.040 0.000 2.260 63 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 63 L C 1.128 177.999 176.870 0.003 0.000 1.057 63 L CA -0.064 54.730 54.840 -0.078 0.000 0.811 63 L CB 1.160 43.102 42.059 -0.195 0.000 1.184 63 L HN 0.820 nan 8.230 nan 0.000 0.429 64 G N 4.178 112.971 108.800 -0.011 0.000 3.277 64 G HA2 0.224 4.184 3.960 -0.000 0.000 0.243 64 G HA3 0.224 4.184 3.960 -0.000 0.000 0.243 64 G C 0.541 175.469 174.900 0.046 0.000 1.107 64 G CA -0.241 44.873 45.100 0.024 0.000 0.771 64 G HN 0.577 nan 8.290 nan 0.000 0.544 65 I N -1.119 119.477 120.570 0.043 0.000 2.823 65 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 65 I C 0.545 176.785 176.117 0.205 0.000 1.091 65 I CA -1.138 60.210 61.300 0.080 0.000 1.365 65 I CB 0.786 38.789 38.000 0.005 0.000 1.427 65 I HN -0.019 nan 8.210 nan 0.000 0.583 66 K N 3.771 124.264 120.400 0.155 0.000 2.202 66 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 66 K C -2.045 174.661 176.600 0.176 0.000 1.010 66 K CA -1.246 55.122 56.287 0.135 0.000 0.940 66 K CB 0.687 33.228 32.500 0.068 0.000 0.983 66 K HN 0.394 nan 8.250 nan 0.000 0.475 67 P HA -0.203 nan 4.420 nan 0.000 0.216 67 P C 0.676 177.932 177.300 -0.073 0.000 1.150 67 P CA 1.465 64.408 63.100 -0.262 0.000 0.837 67 P CB 0.143 31.674 31.700 -0.281 0.000 0.786 68 Q N -1.086 118.711 119.800 -0.005 0.000 2.439 68 Q HA -0.057 4.283 4.340 -0.000 0.000 0.211 68 Q C 1.410 177.429 176.000 0.032 0.000 0.978 68 Q CA 0.913 56.722 55.803 0.009 0.000 0.897 68 Q CB -0.521 28.224 28.738 0.012 0.000 0.956 68 Q HN 0.205 nan 8.270 nan 0.000 0.483 69 L N -1.581 119.697 121.223 0.091 0.000 2.766 69 L HA 0.175 4.515 4.340 -0.000 0.000 0.242 69 L C 0.643 177.549 176.870 0.060 0.000 1.136 69 L CA 0.293 55.172 54.840 0.065 0.000 0.933 69 L CB -0.127 41.970 42.059 0.062 0.000 1.241 69 L HN 0.102 nan 8.230 nan 0.000 0.522 70 F N 0.903 120.724 119.950 -0.215 0.000 2.069 70 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 70 F C 2.530 177.964 175.800 -0.611 0.000 1.113 70 F CA 1.959 59.744 58.000 -0.357 0.000 1.214 70 F CB -0.369 38.423 39.000 -0.347 0.000 0.978 70 F HN 0.241 nan 8.300 nan 0.000 0.474 71 E N -0.454 119.367 120.200 -0.630 0.000 2.023 71 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 71 E C 2.129 178.586 176.600 -0.238 0.000 1.003 71 E CA 2.301 58.330 56.400 -0.617 0.000 0.809 71 E CB -0.298 29.181 29.700 -0.368 0.000 0.755 71 E HN 0.264 nan 8.360 nan 0.000 0.449 72 T N 0.114 114.586 114.554 -0.137 0.000 2.653 72 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 72 T C 1.834 176.503 174.700 -0.052 0.000 1.035 72 T CA 1.706 63.768 62.100 -0.064 0.000 1.154 72 T CB -0.221 68.627 68.868 -0.034 0.000 0.862 72 T HN 0.047 nan 8.240 nan 0.000 0.441 73 V N 0.601 120.474 119.914 -0.068 0.000 2.649 73 V HA 0.098 4.218 4.120 -0.000 0.000 0.248 73 V C 2.262 178.339 176.094 -0.028 0.000 1.054 73 V CA 1.040 63.321 62.300 -0.032 0.000 1.073 73 V CB -0.429 31.368 31.823 -0.042 0.000 0.699 73 V HN 0.415 nan 8.190 nan 0.000 0.463 74 L N -0.975 120.199 121.223 -0.081 0.000 2.253 74 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 74 L C 2.491 179.416 176.870 0.091 0.000 1.078 74 L CA 0.841 55.698 54.840 0.028 0.000 0.805 74 L CB -0.531 41.484 42.059 -0.073 0.000 0.963 74 L HN 0.180 nan 8.230 nan 0.000 0.459 75 K N 0.711 121.128 120.400 0.029 0.000 2.032 75 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 75 K C -0.383 176.206 176.600 -0.019 0.000 1.048 75 K CA 1.480 57.800 56.287 0.054 0.000 0.927 75 K CB -1.191 31.345 32.500 0.061 0.000 0.712 75 K HN 0.290 nan 8.250 nan 0.000 0.441 76 P HA -0.073 nan 4.420 nan 0.000 0.231 76 P C -0.036 177.083 177.300 -0.302 0.000 1.158 76 P CA 0.693 63.718 63.100 -0.126 0.000 0.763 76 P CB 0.080 31.739 31.700 -0.068 0.000 0.805 77 L N 0.321 121.381 121.223 -0.273 0.000 2.399 77 L HA 0.286 4.626 4.340 -0.000 0.000 0.265 77 L C 0.910 177.433 176.870 -0.578 0.000 1.089 77 L CA -0.515 54.066 54.840 -0.431 0.000 0.802 77 L CB 0.033 41.861 42.059 -0.384 0.000 1.180 77 L HN 0.060 nan 8.230 nan 0.000 0.454 78 H N 2.086 121.004 119.070 -0.254 0.000 2.685 78 H HA 0.333 4.889 4.556 -0.000 0.000 0.307 78 H C -0.930 174.265 175.328 -0.222 0.000 1.017 78 H CA -0.399 55.568 56.048 -0.135 0.000 1.237 78 H CB 0.463 30.183 29.762 -0.069 0.000 1.409 78 H HN 0.283 nan 8.280 nan 0.000 0.488 79 F N 1.672 121.672 119.950 0.083 0.000 2.371 79 F HA 0.232 4.759 4.527 -0.000 0.000 0.329 79 F C 1.312 177.140 175.800 0.047 0.000 1.107 79 F CA -0.219 57.808 58.000 0.046 0.000 1.137 79 F CB 1.352 40.361 39.000 0.014 0.000 1.214 79 F HN 0.354 nan 8.300 nan 0.000 0.536 80 K N 0.347 120.875 120.400 0.214 0.000 2.554 80 K HA 0.132 4.452 4.320 -0.000 0.000 0.211 80 K C -0.628 176.032 176.600 0.100 0.000 1.226 80 K CA -0.276 56.081 56.287 0.117 0.000 1.025 80 K CB 0.804 33.343 32.500 0.065 0.000 1.021 80 K HN 0.537 nan 8.250 nan 0.000 0.600 81 Q N -0.132 119.745 119.800 0.129 0.000 2.565 81 Q HA 0.467 4.807 4.340 -0.000 0.000 0.294 81 Q C -3.260 172.778 176.000 0.064 0.000 1.005 81 Q CA -2.582 53.271 55.803 0.082 0.000 0.771 81 Q CB 0.710 29.494 28.738 0.077 0.000 1.486 81 Q HN -0.279 nan 8.270 nan 0.000 0.422 82 P HA 0.282 nan 4.420 nan 0.000 0.267 82 P C -0.652 176.638 177.300 -0.017 0.000 1.200 82 P CA 0.181 63.281 63.100 -0.001 0.000 0.772 82 P CB 0.399 32.095 31.700 -0.007 0.000 0.855 83 I N 2.261 122.795 120.570 -0.059 0.000 2.545 83 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 83 I C -0.147 175.931 176.117 -0.065 0.000 1.040 83 I CA -0.720 60.520 61.300 -0.100 0.000 1.068 83 I CB 1.799 39.646 38.000 -0.254 0.000 1.251 83 I HN 0.103 nan 8.210 nan 0.000 0.424 84 I N 4.243 124.790 120.570 -0.038 0.000 2.362 84 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 84 I C 0.254 176.385 176.117 0.022 0.000 0.994 84 I CA -0.062 61.241 61.300 0.005 0.000 1.158 84 I CB 1.771 39.793 38.000 0.037 0.000 1.315 84 I HN 0.557 nan 8.210 nan 0.000 0.451 88 A N 0.679 123.500 122.820 0.000 0.000 2.462 88 A HA 0.592 4.912 4.320 -0.000 0.000 0.243 88 A C 1.714 179.275 177.584 -0.039 0.000 1.076 88 A CA 0.974 53.023 52.037 0.020 0.000 0.773 88 A CB -0.278 18.736 19.000 0.023 0.000 1.010 88 A HN 2.933 nan 8.150 nan 0.000 0.493 89 G N 0.662 109.463 108.800 0.001 0.000 2.184 89 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 89 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 89 G C 0.076 174.937 174.900 -0.064 0.000 0.975 89 G CA 0.479 45.566 45.100 -0.023 0.000 0.642 89 G HN 0.859 nan 8.290 nan 0.000 0.536 90 I N 2.462 122.965 120.570 -0.112 0.000 2.354 90 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 90 I C 1.040 177.106 176.117 -0.084 0.000 1.007 90 I CA -0.300 60.924 61.300 -0.128 0.000 1.167 90 I CB 1.524 39.336 38.000 -0.313 0.000 1.320 90 I HN 0.318 nan 8.210 nan 0.000 0.458 91 S N 5.910 121.565 115.700 -0.075 0.000 2.589 91 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 91 S C 1.127 175.669 174.600 -0.098 0.000 1.342 91 S CA -0.538 57.603 58.200 -0.099 0.000 1.005 91 S CB 1.192 64.338 63.200 -0.091 0.000 0.909 91 S HN 0.588 nan 8.310 nan 0.000 0.555 92 L N 0.804 121.952 121.223 -0.126 0.000 2.131 92 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 92 L C 3.065 179.872 176.870 -0.105 0.000 1.092 92 L CA 1.673 56.448 54.840 -0.109 0.000 0.759 92 L CB -0.578 41.402 42.059 -0.133 0.000 0.903 92 L HN 0.864 nan 8.230 nan 0.000 0.435 93 Q N 0.161 119.893 119.800 -0.113 0.000 2.046 93 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 93 Q C 2.384 178.278 176.000 -0.178 0.000 0.975 93 Q CA 1.448 57.179 55.803 -0.121 0.000 0.836 93 Q CB 0.095 28.773 28.738 -0.101 0.000 0.896 93 Q HN 0.379 nan 8.270 nan 0.000 0.428 94 R N -0.096 120.281 120.500 -0.205 0.000 2.096 94 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 94 R C 2.351 178.303 176.300 -0.580 0.000 1.127 94 R CA 1.100 56.971 56.100 -0.380 0.000 0.968 94 R CB -0.325 29.823 30.300 -0.253 0.000 0.861 94 R HN 0.251 nan 8.270 nan 0.000 0.440 95 L N 0.746 121.847 121.223 -0.203 0.000 2.046 95 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 95 L C 2.210 179.029 176.870 -0.086 0.000 1.077 95 L CA 1.901 56.748 54.840 0.011 0.000 0.747 95 L CB -0.641 41.485 42.059 0.112 0.000 0.896 95 L HN 0.122 nan 8.230 nan 0.000 0.432 96 A N -1.201 121.542 122.820 -0.128 0.000 1.978 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 96 A C 2.368 179.885 177.584 -0.112 0.000 1.170 96 A CA 2.296 54.274 52.037 -0.098 0.000 0.636 96 A CB -1.357 17.591 19.000 -0.088 0.000 0.810 96 A HN 0.641 nan 8.150 nan 0.000 0.448 97 T N -3.692 110.722 114.554 -0.234 0.000 2.995 97 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 97 T C 1.347 175.991 174.700 -0.094 0.000 1.091 97 T CA 1.238 63.211 62.100 -0.211 0.000 1.128 97 T CB -0.490 68.200 68.868 -0.298 0.000 0.891 97 T HN 0.236 nan 8.240 nan 0.000 0.492 98 F N 0.147 120.114 119.950 0.028 0.000 2.569 98 F HA 0.451 4.978 4.527 -0.000 0.000 0.295 98 F C 2.176 177.994 175.800 0.030 0.000 1.115 98 F CA -0.694 57.327 58.000 0.035 0.000 1.450 98 F CB -0.079 38.951 39.000 0.050 0.000 1.107 98 F HN 0.131 nan 8.300 nan 0.000 0.563 99 V N -1.979 118.033 119.914 0.164 0.000 3.332 99 V HA 0.572 4.692 4.120 -0.000 0.000 0.263 99 V C 0.330 176.484 176.094 0.101 0.000 1.562 99 V CA 0.684 63.050 62.300 0.109 0.000 1.040 99 V CB 0.830 32.596 31.823 -0.095 0.000 0.857 99 V HN 0.300 nan 8.190 nan 0.000 0.428 100 G N 0.234 109.067 108.800 0.055 0.000 2.435 100 G HA2 0.006 3.966 3.960 -0.000 0.000 0.603 100 G HA3 0.006 3.966 3.960 -0.000 0.000 0.603 100 G C -0.504 174.403 174.900 0.013 0.000 1.496 100 G CA -0.313 44.817 45.100 0.049 0.000 0.896 100 G HN -0.098 nan 8.290 nan 0.000 0.657 101 Q N 0.158 119.964 119.800 0.010 0.000 2.360 101 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 101 Q C 1.220 177.219 176.000 -0.001 0.000 0.915 101 Q CA 1.223 57.022 55.803 -0.006 0.000 0.943 101 Q CB 0.534 29.268 28.738 -0.007 0.000 1.064 101 Q HN 0.825 nan 8.270 nan 0.000 0.511 102 D N -0.739 119.668 120.400 0.012 0.000 2.402 102 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 102 D C 0.214 176.523 176.300 0.014 0.000 1.128 102 D CA -0.134 53.874 54.000 0.014 0.000 0.833 102 D CB 0.093 40.906 40.800 0.022 0.000 0.971 102 D HN 0.077 nan 8.370 nan 0.000 0.503 103 L N 0.828 122.056 121.223 0.008 0.000 2.307 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 103 L C -2.465 174.396 176.870 -0.015 0.000 1.023 103 L CA -2.250 52.592 54.840 0.003 0.000 0.810 103 L CB 1.839 43.900 42.059 0.004 0.000 1.231 103 L HN -0.353 nan 8.230 nan 0.000 0.423 104 P HA 0.207 nan 4.420 nan 0.000 0.271 104 P C -1.097 176.181 177.300 -0.035 0.000 1.226 104 P CA 0.195 63.282 63.100 -0.023 0.000 0.765 104 P CB 0.484 32.175 31.700 -0.015 0.000 0.835 105 L N 4.061 125.256 121.223 -0.046 0.000 2.386 105 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 105 L C -0.424 176.411 176.870 -0.057 0.000 0.993 105 L CA -0.858 53.948 54.840 -0.057 0.000 0.819 105 L CB 1.605 43.624 42.059 -0.066 0.000 1.294 105 L HN 0.139 nan 8.230 nan 0.000 0.414 106 L N 2.582 123.776 121.223 -0.048 0.000 2.370 106 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 106 L C -0.403 176.445 176.870 -0.036 0.000 1.002 106 L CA -0.413 54.401 54.840 -0.044 0.000 0.818 106 L CB 2.140 44.191 42.059 -0.014 0.000 1.325 106 L HN 0.453 nan 8.230 nan 0.000 0.418 107 R N 2.555 123.010 120.500 -0.074 0.000 2.562 107 R HA 0.770 5.110 4.340 -0.000 0.000 0.298 107 R C -0.776 175.626 176.300 0.170 0.000 0.961 107 R CA -0.658 55.423 56.100 -0.032 0.000 0.881 107 R CB 2.073 32.183 30.300 -0.316 0.000 1.159 107 R HN 0.673 nan 8.270 nan 0.000 0.450 114 A N 1.452 124.337 122.820 0.108 0.000 1.997 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 114 A C 1.979 179.608 177.584 0.075 0.000 1.172 114 A CA 1.582 53.691 52.037 0.119 0.000 0.645 114 A CB -0.496 18.459 19.000 -0.075 0.000 0.813 114 A HN 0.366 nan 8.150 nan 0.000 0.454 115 Q N -0.863 118.962 119.800 0.042 0.000 2.234 115 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 115 Q C 1.535 177.565 176.000 0.051 0.000 0.980 115 Q CA 1.581 57.404 55.803 0.033 0.000 0.869 115 Q CB -0.353 28.400 28.738 0.025 0.000 0.912 115 Q HN 1.006 nan 8.270 nan 0.000 0.436 116 I N -3.770 116.841 120.570 0.067 0.000 3.936 116 I HA 0.192 4.362 4.170 -0.000 0.000 0.330 116 I C -0.289 175.877 176.117 0.082 0.000 1.509 116 I CA -0.381 60.958 61.300 0.065 0.000 1.126 116 I CB 0.410 38.444 38.000 0.057 0.000 1.115 116 I HN -0.014 nan 8.210 nan 0.000 0.424 117 L N 0.603 121.896 121.223 0.116 0.000 3.717 117 L HA -0.248 4.092 4.340 -0.000 0.000 0.411 117 L C 0.134 177.078 176.870 0.124 0.000 1.233 117 L CA 0.605 55.535 54.840 0.150 0.000 0.917 117 L CB -2.256 39.871 42.059 0.114 0.000 1.902 117 L HN 0.637 nan 8.230 nan 0.000 0.894 118 Q N -0.548 119.329 119.800 0.128 0.000 2.106 118 Q HA 0.232 4.572 4.340 -0.000 0.000 0.273 118 Q C 0.594 176.673 176.000 0.131 0.000 0.853 118 Q CA -0.035 55.832 55.803 0.106 0.000 1.118 118 Q CB 1.505 30.288 28.738 0.075 0.000 1.240 118 Q HN 0.413 nan 8.270 nan 0.000 0.445 119 S N 0.399 116.217 115.700 0.197 0.000 2.563 119 S HA 0.133 4.603 4.470 -0.000 0.000 0.284 119 S C 0.112 174.844 174.600 0.221 0.000 1.331 119 S CA 0.024 58.362 58.200 0.230 0.000 1.047 119 S CB 0.613 64.054 63.200 0.402 0.000 0.859 119 S HN 0.223 nan 8.310 nan 0.000 0.514 120 S N 3.446 119.280 115.700 0.223 0.000 2.532 120 S HA 0.382 4.852 4.470 -0.000 0.000 0.318 120 S C -0.685 174.193 174.600 0.462 0.000 1.083 120 S CA -0.701 57.703 58.200 0.341 0.000 1.131 120 S CB 1.140 64.451 63.200 0.184 0.000 0.973 120 S HN 0.740 nan 8.310 nan 0.000 0.468 121 T N 3.108 117.946 114.554 0.475 0.000 2.770 121 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 121 T C 0.275 175.038 174.700 0.106 0.000 0.988 121 T CA -0.463 61.833 62.100 0.326 0.000 0.957 121 T CB 1.364 70.383 68.868 0.252 0.000 0.930 121 T HN 0.632 nan 8.240 nan 0.000 0.443 122 A N 3.130 125.693 122.820 -0.428 0.000 2.340 122 A HA 0.766 5.086 4.320 -0.000 0.000 0.268 122 A C -0.560 176.925 177.584 -0.166 0.000 1.100 122 A CA -0.502 51.038 52.037 -0.829 0.000 0.803 122 A CB 0.302 18.052 19.000 -2.084 0.000 1.043 122 A HN 0.717 nan 8.150 nan 0.000 0.488 123 L N 1.253 122.497 121.223 0.035 0.000 2.436 123 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 123 L C -0.353 176.646 176.870 0.214 0.000 0.974 123 L CA 0.325 55.273 54.840 0.181 0.000 0.826 123 L CB 2.250 44.348 42.059 0.065 0.000 1.291 123 L HN 0.821 nan 8.230 nan 0.000 0.406 124 T N 2.468 117.106 114.554 0.140 0.000 2.843 124 T HA 0.875 5.224 4.350 -0.000 0.000 0.302 124 T C -0.887 173.763 174.700 -0.084 0.000 1.232 124 T CA -0.059 62.032 62.100 -0.015 0.000 1.009 124 T CB 1.568 70.368 68.868 -0.113 0.000 1.254 124 T HN 0.992 nan 8.240 nan 0.000 0.504 125 G N 2.039 110.793 108.800 -0.076 0.000 2.574 125 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 125 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 125 G C -0.533 174.320 174.900 -0.078 0.000 1.298 125 G CA -0.901 44.156 45.100 -0.072 0.000 0.952 125 G HN 0.885 nan 8.290 nan 0.000 0.477 126 N N -0.382 118.274 118.700 -0.073 0.000 2.294 126 N HA 0.357 5.097 4.740 -0.000 0.000 0.248 126 N C 1.421 176.903 175.510 -0.046 0.000 1.300 126 N CA 0.172 53.183 53.050 -0.065 0.000 0.925 126 N CB 0.707 39.155 38.487 -0.065 0.000 1.188 126 N HN 0.539 nan 8.380 nan 0.000 0.512 127 A N -0.523 122.273 122.820 -0.040 0.000 2.125 127 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 127 A C 1.995 179.565 177.584 -0.024 0.000 1.156 127 A CA 0.681 52.700 52.037 -0.030 0.000 0.671 127 A CB -0.841 18.143 19.000 -0.027 0.000 0.794 127 A HN 0.632 nan 8.150 nan 0.000 0.459 128 L N -0.316 120.892 121.223 -0.025 0.000 2.558 128 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 128 L C -0.015 176.845 176.870 -0.017 0.000 1.128 128 L CA -0.174 54.655 54.840 -0.019 0.000 0.868 128 L CB 0.148 42.196 42.059 -0.018 0.000 1.006 128 L HN 0.078 nan 8.230 nan 0.000 0.454 129 V N 0.800 120.701 119.914 -0.021 0.000 2.455 129 V HA 0.088 4.208 4.120 -0.000 0.000 0.273 129 V C 0.733 176.819 176.094 -0.015 0.000 1.045 129 V CA -0.439 61.850 62.300 -0.019 0.000 0.976 129 V CB 1.092 32.900 31.823 -0.024 0.000 0.993 129 V HN 0.337 nan 8.190 nan 0.000 0.475 130 S N 4.975 120.668 115.700 -0.011 0.000 2.614 130 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 130 S C 0.973 175.568 174.600 -0.008 0.000 1.303 130 S CA -0.617 57.578 58.200 -0.008 0.000 1.000 130 S CB 0.975 64.172 63.200 -0.005 0.000 0.935 130 S HN 0.639 nan 8.310 nan 0.000 0.551 131 Q N 1.160 120.956 119.800 -0.007 0.000 2.112 131 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 131 Q C 1.979 177.976 176.000 -0.006 0.000 0.987 131 Q CA 2.096 57.895 55.803 -0.007 0.000 0.858 131 Q CB -0.560 28.175 28.738 -0.005 0.000 0.905 131 Q HN 0.857 nan 8.270 nan 0.000 0.420 132 E N 0.309 120.507 120.200 -0.004 0.000 2.072 132 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 132 E C 2.096 178.694 176.600 -0.003 0.000 0.985 132 E CA 0.561 56.960 56.400 -0.002 0.000 0.801 132 E CB -0.125 29.576 29.700 0.001 0.000 0.750 132 E HN 0.115 nan 8.360 nan 0.000 0.452 133 L N 1.455 122.675 121.223 -0.005 0.000 2.056 133 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 133 L C 2.459 179.323 176.870 -0.010 0.000 1.078 133 L CA 1.831 56.667 54.840 -0.008 0.000 0.749 133 L CB -0.449 41.605 42.059 -0.009 0.000 0.901 133 L HN 0.030 nan 8.230 nan 0.000 0.433 134 Q N -0.698 119.096 119.800 -0.010 0.000 2.084 134 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 134 Q C 2.146 178.139 176.000 -0.012 0.000 0.978 134 Q CA 2.000 57.796 55.803 -0.010 0.000 0.844 134 Q CB -0.248 28.484 28.738 -0.010 0.000 0.898 134 Q HN 0.617 nan 8.270 nan 0.000 0.426 135 A N 0.444 123.258 122.820 -0.011 0.000 1.933 135 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 135 A C 2.062 179.641 177.584 -0.008 0.000 1.175 135 A CA 1.510 53.540 52.037 -0.012 0.000 0.628 135 A CB -0.456 18.539 19.000 -0.008 0.000 0.814 135 A HN 0.360 nan 8.150 nan 0.000 0.444 136 R N -0.854 119.644 120.500 -0.004 0.000 2.081 136 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 136 R C 1.977 178.269 176.300 -0.013 0.000 1.131 136 R CA 1.481 57.581 56.100 0.000 0.000 0.960 136 R CB -0.348 29.949 30.300 -0.004 0.000 0.856 136 R HN 0.386 nan 8.270 nan 0.000 0.436 137 V N 0.418 120.320 119.914 -0.019 0.000 2.453 137 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 137 V C 2.329 178.408 176.094 -0.026 0.000 1.048 137 V CA 1.498 63.787 62.300 -0.017 0.000 1.049 137 V CB -0.501 31.319 31.823 -0.006 0.000 0.672 137 V HN 0.300 nan 8.190 nan 0.000 0.457 138 R N 0.193 120.674 120.500 -0.031 0.000 2.105 138 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 138 R C 1.993 178.250 176.300 -0.073 0.000 1.135 138 R CA 1.910 57.977 56.100 -0.055 0.000 0.967 138 R CB -0.313 29.959 30.300 -0.047 0.000 0.861 138 R HN 0.500 nan 8.270 nan 0.000 0.442 139 D N 0.435 120.812 120.400 -0.039 0.000 2.123 139 D HA -0.165 4.474 4.640 -0.000 0.000 0.196 139 D C 1.858 178.139 176.300 -0.033 0.000 0.992 139 D CA 0.924 54.910 54.000 -0.022 0.000 0.833 139 D CB -0.053 40.766 40.800 0.031 0.000 0.954 139 D HN 0.149 nan 8.370 nan 0.000 0.455 140 L N 0.896 122.106 121.223 -0.023 0.000 2.017 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 140 L C 2.750 179.496 176.870 -0.208 0.000 1.073 140 L CA 1.764 56.599 54.840 -0.009 0.000 0.745 140 L CB -1.597 40.483 42.059 0.035 0.000 0.894 140 L HN 0.174 nan 8.230 nan 0.000 0.432 141 T N -4.379 109.986 114.554 -0.314 0.000 2.821 141 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 141 T C 1.566 175.804 174.700 -0.771 0.000 1.046 141 T CA 1.082 62.734 62.100 -0.747 0.000 1.139 141 T CB -0.400 68.267 68.868 -0.336 0.000 0.871 141 T HN 0.170 nan 8.240 nan 0.000 0.454 142 D N 1.920 122.098 120.400 -0.370 0.000 2.309 142 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 142 D C 2.372 178.545 176.300 -0.212 0.000 0.968 142 D CA 1.253 55.103 54.000 -0.250 0.000 0.882 142 D CB -0.298 40.417 40.800 -0.142 0.000 0.918 142 D HN 0.679 nan 8.370 nan 0.000 0.503 143 S N 0.023 115.586 115.700 -0.229 0.000 2.489 143 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 143 S C 1.241 175.862 174.600 0.035 0.000 0.995 143 S CA 0.158 58.323 58.200 -0.057 0.000 0.934 143 S CB -0.498 62.732 63.200 0.050 0.000 0.771 143 S HN 0.340 nan 8.310 nan 0.000 0.522 144 F N -0.894 119.081 119.950 0.042 0.000 2.735 144 F HA 0.815 5.342 4.527 0.000 0.000 0.308 144 F C 0.622 176.450 175.800 0.048 0.000 1.112 144 F CA -0.701 57.325 58.000 0.043 0.000 1.235 144 F CB 0.327 39.355 39.000 0.047 0.000 1.027 144 F HN 0.342 nan 8.300 nan 0.000 0.528 145 G N -0.046 108.742 108.800 -0.020 0.000 2.441 145 G HA2 0.333 4.293 3.960 -0.000 0.000 0.222 145 G HA3 0.333 4.293 3.960 -0.000 0.000 0.222 145 G C -1.419 173.449 174.900 -0.053 0.000 1.254 145 G CA -0.358 44.760 45.100 0.030 0.000 0.959 145 G HN 0.164 nan 8.290 nan 0.000 0.474 146 S N -0.698 115.000 115.700 -0.002 0.000 2.722 146 S HA 0.835 5.305 4.470 -0.000 0.000 0.292 146 S C -0.474 174.092 174.600 -0.057 0.000 1.135 146 S CA -0.233 57.925 58.200 -0.069 0.000 1.003 146 S CB 1.669 64.821 63.200 -0.081 0.000 1.067 146 S HN 0.786 nan 8.310 nan 0.000 0.546 147 T N 1.947 116.395 114.554 -0.177 0.000 2.848 147 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 147 T C -1.234 173.330 174.700 -0.227 0.000 0.995 147 T CA -0.273 61.761 62.100 -0.109 0.000 0.970 147 T CB 0.344 69.139 68.868 -0.120 0.000 0.976 147 T HN 0.348 nan 8.240 nan 0.000 0.441 148 F N 1.899 121.812 119.950 -0.062 0.000 2.458 148 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 148 F C 0.581 176.312 175.800 -0.115 0.000 1.114 148 F CA -1.053 56.906 58.000 -0.069 0.000 0.987 148 F CB 1.267 40.248 39.000 -0.030 0.000 1.130 148 F HN 0.428 nan 8.300 nan 0.000 0.458 149 D N 4.651 125.103 120.400 0.087 0.000 2.402 149 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 149 D C -0.761 175.587 176.300 0.081 0.000 1.226 149 D CA 0.058 54.093 54.000 0.059 0.000 0.918 149 D CB 0.097 40.916 40.800 0.032 0.000 1.043 149 D HN 0.143 nan 8.370 nan 0.000 0.506 150 I N 2.374 122.989 120.570 0.075 0.000 2.433 150 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 150 I C 0.649 176.877 176.117 0.185 0.000 1.001 150 I CA -0.820 60.528 61.300 0.079 0.000 1.119 150 I CB 1.450 39.351 38.000 -0.166 0.000 1.289 150 I HN 0.196 nan 8.210 nan 0.000 0.438 151 S N 4.017 119.799 115.700 0.138 0.000 2.568 151 S HA -0.002 4.468 4.470 -0.000 0.000 0.282 151 S C 1.346 176.058 174.600 0.187 0.000 1.338 151 S CA -0.189 58.080 58.200 0.116 0.000 1.045 151 S CB 0.736 63.983 63.200 0.078 0.000 0.873 151 S HN 0.647 nan 8.310 nan 0.000 0.516 152 E N 2.034 122.260 120.200 0.043 0.000 2.204 152 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 152 E C 1.685 178.328 176.600 0.071 0.000 0.990 152 E CA 1.094 57.454 56.400 -0.066 0.000 0.821 152 E CB -0.027 29.535 29.700 -0.229 0.000 0.750 152 E HN 0.681 nan 8.360 nan 0.000 0.477 153 K N -0.250 120.191 120.400 0.068 0.000 2.442 153 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 153 K C 0.668 177.333 176.600 0.109 0.000 1.042 153 K CA 1.265 57.592 56.287 0.067 0.000 0.958 153 K CB 0.273 32.797 32.500 0.040 0.000 0.766 153 K HN -0.026 nan 8.250 nan 0.000 0.474 154 D N -0.223 120.277 120.400 0.166 0.000 2.395 154 D HA 0.075 4.715 4.640 -0.000 0.000 0.213 154 D C 0.725 177.146 176.300 0.201 0.000 1.110 154 D CA -0.082 54.010 54.000 0.154 0.000 0.835 154 D CB 0.067 40.939 40.800 0.120 0.000 0.965 154 D HN 0.081 nan 8.370 nan 0.000 0.505 155 F N 1.712 121.679 119.950 0.028 0.000 2.171 155 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 155 F C 1.947 177.797 175.800 0.083 0.000 1.090 155 F CA 1.067 59.090 58.000 0.039 0.000 1.293 155 F CB 0.129 39.126 39.000 -0.005 0.000 1.013 155 F HN -0.124 nan 8.300 nan 0.000 0.486 156 D N -0.961 119.560 120.400 0.203 0.000 2.117 156 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 156 D C 2.291 178.638 176.300 0.078 0.000 0.982 156 D CA 1.728 55.800 54.000 0.120 0.000 0.828 156 D CB -0.680 40.172 40.800 0.087 0.000 0.967 156 D HN 0.170 nan 8.370 nan 0.000 0.464 157 T N 0.344 114.941 114.554 0.071 0.000 2.788 157 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 157 T C 1.761 176.463 174.700 0.005 0.000 1.044 157 T CA 0.615 62.734 62.100 0.032 0.000 1.139 157 T CB -0.426 68.460 68.868 0.030 0.000 0.867 157 T HN 0.143 nan 8.240 nan 0.000 0.454 158 F N 1.860 121.725 119.950 -0.142 0.000 2.186 158 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 158 F C 2.451 178.126 175.800 -0.209 0.000 1.090 158 F CA 1.085 58.943 58.000 -0.237 0.000 1.307 158 F CB -0.550 38.216 39.000 -0.389 0.000 1.019 158 F HN 0.046 nan 8.300 nan 0.000 0.489 159 T N 0.459 115.064 114.554 0.086 0.000 2.699 159 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 159 T C 2.114 176.776 174.700 -0.063 0.000 1.036 159 T CA 1.522 63.641 62.100 0.032 0.000 1.147 159 T CB -0.743 68.163 68.868 0.065 0.000 0.862 159 T HN 0.397 nan 8.240 nan 0.000 0.446 160 A N 0.840 123.626 122.820 -0.057 0.000 1.898 160 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 160 A C 2.292 179.796 177.584 -0.134 0.000 1.183 160 A CA 0.854 52.864 52.037 -0.043 0.000 0.622 160 A CB -0.634 18.376 19.000 0.017 0.000 0.824 160 A HN 0.463 nan 8.150 nan 0.000 0.444 161 L N -1.527 119.553 121.223 -0.237 0.000 2.217 161 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 161 L C 2.605 179.206 176.870 -0.449 0.000 1.107 161 L CA 1.134 55.779 54.840 -0.325 0.000 0.783 161 L CB -0.239 41.585 42.059 -0.392 0.000 0.919 161 L HN 0.492 nan 8.230 nan 0.000 0.442 162 A N -1.177 121.295 122.820 -0.581 0.000 2.009 162 A HA 0.294 4.614 4.320 -0.000 0.000 0.197 162 A C 2.122 179.512 177.584 -0.324 0.000 1.471 162 A CA 0.620 52.312 52.037 -0.574 0.000 0.973 162 A CB -0.440 17.923 19.000 -1.061 0.000 1.020 162 A HN 0.278 nan 8.150 nan 0.000 0.476 163 G N -0.415 108.237 108.800 -0.246 0.000 2.395 163 G HA2 0.053 4.013 3.960 -0.000 0.000 0.214 163 G HA3 0.053 4.013 3.960 -0.000 0.000 0.214 163 G C 1.596 176.390 174.900 -0.176 0.000 1.177 163 G CA 1.502 46.529 45.100 -0.123 0.000 0.794 163 G HN 0.426 nan 8.290 nan 0.000 0.532 164 S N 0.648 116.197 115.700 -0.251 0.000 2.470 164 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 164 S C 2.637 176.758 174.600 -0.799 0.000 1.024 164 S CA 0.955 58.906 58.200 -0.414 0.000 0.931 164 S CB 0.070 63.084 63.200 -0.310 0.000 0.791 164 S HN 0.565 nan 8.310 nan 0.000 0.513 165 S N 2.620 117.948 115.700 -0.619 0.000 2.400 165 S HA -0.030 4.440 4.470 -0.000 0.000 0.232 165 S C -0.927 173.374 174.600 -0.499 0.000 1.025 165 S CA 1.001 58.851 58.200 -0.584 0.000 0.993 165 S CB -1.809 61.220 63.200 -0.285 0.000 0.808 165 S HN 0.297 nan 8.310 nan 0.000 0.478 166 P HA -0.072 nan 4.420 nan 0.000 0.216 166 P C 1.776 178.804 177.300 -0.454 0.000 1.154 166 P CA 1.925 64.750 63.100 -0.458 0.000 0.865 166 P CB -0.365 31.180 31.700 -0.257 0.000 0.789 167 A N -1.540 121.111 122.820 -0.282 0.000 1.933 167 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 167 A C 1.912 179.539 177.584 0.072 0.000 1.175 167 A CA 1.512 53.527 52.037 -0.037 0.000 0.628 167 A CB -1.781 17.185 19.000 -0.057 0.000 0.814 167 A HN 0.134 nan 8.150 nan 0.000 0.444 168 Y N -0.340 119.935 120.300 -0.043 0.000 2.263 168 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 168 Y C 2.134 178.020 175.900 -0.023 0.000 1.130 168 Y CA 0.127 58.211 58.100 -0.027 0.000 1.179 168 Y CB -1.052 37.368 38.460 -0.067 0.000 0.998 168 Y HN 0.223 nan 8.280 nan 0.000 0.532 169 I N -1.192 119.360 120.570 -0.030 0.000 2.226 169 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 169 I C 1.988 178.110 176.117 0.008 0.000 1.100 169 I CA 1.416 62.657 61.300 -0.097 0.000 1.374 169 I CB -0.561 37.247 38.000 -0.320 0.000 1.057 169 I HN 0.066 nan 8.210 nan 0.000 0.413 170 Y N -0.001 120.353 120.300 0.091 0.000 2.181 170 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 170 Y C 2.306 178.265 175.900 0.097 0.000 1.146 170 Y CA 0.985 59.131 58.100 0.077 0.000 1.164 170 Y CB -0.918 37.565 38.460 0.038 0.000 0.982 170 Y HN 0.102 nan 8.280 nan 0.000 0.515 171 L N -1.053 120.331 121.223 0.268 0.000 2.046 171 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 171 L C 2.260 179.239 176.870 0.182 0.000 1.077 171 L CA 1.433 56.391 54.840 0.197 0.000 0.747 171 L CB -0.883 41.288 42.059 0.186 0.000 0.896 171 L HN 0.177 nan 8.230 nan 0.000 0.432 172 F N -0.103 119.884 119.950 0.063 0.000 2.095 172 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 172 F C 2.200 178.021 175.800 0.035 0.000 1.104 172 F CA 1.865 59.885 58.000 0.033 0.000 1.232 172 F CB -0.229 38.779 39.000 0.013 0.000 0.987 172 F HN 0.043 nan 8.300 nan 0.000 0.475 173 I N 0.089 120.741 120.570 0.137 0.000 2.226 173 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 173 I C 2.372 178.476 176.117 -0.021 0.000 1.100 173 I CA 1.725 63.050 61.300 0.042 0.000 1.374 173 I CB -0.460 37.643 38.000 0.172 0.000 1.057 173 I HN 0.159 nan 8.210 nan 0.000 0.413 174 E N 1.404 121.624 120.200 0.033 0.000 2.110 174 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 174 E C 2.055 178.627 176.600 -0.046 0.000 0.988 174 E CA 1.653 58.056 56.400 0.006 0.000 0.804 174 E CB -0.117 29.606 29.700 0.038 0.000 0.745 174 E HN 0.433 nan 8.360 nan 0.000 0.458 175 A N 0.467 123.236 122.820 -0.084 0.000 1.877 175 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 175 A C 2.302 179.784 177.584 -0.170 0.000 1.186 175 A CA 1.454 53.417 52.037 -0.122 0.000 0.620 175 A CB -0.787 18.128 19.000 -0.143 0.000 0.822 175 A HN 0.341 nan 8.150 nan 0.000 0.443 176 L N -0.718 120.343 121.223 -0.269 0.000 2.042 176 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 176 L C 3.105 179.901 176.870 -0.123 0.000 1.076 176 L CA 1.229 55.932 54.840 -0.229 0.000 0.749 176 L CB -0.560 41.328 42.059 -0.286 0.000 0.893 176 L HN 0.447 nan 8.230 nan 0.000 0.432 177 A N -0.572 122.191 122.820 -0.094 0.000 1.898 177 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 177 A C 2.324 179.880 177.584 -0.046 0.000 1.181 177 A CA 1.316 53.321 52.037 -0.055 0.000 0.620 177 A CB -0.287 18.692 19.000 -0.035 0.000 0.819 177 A HN 0.156 nan 8.150 nan 0.000 0.442 178 K N -0.004 120.368 120.400 -0.048 0.000 2.097 178 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 178 K C 2.176 178.753 176.600 -0.039 0.000 1.049 178 K CA 1.298 57.563 56.287 -0.037 0.000 0.933 178 K CB -0.707 31.773 32.500 -0.032 0.000 0.717 178 K HN 0.462 nan 8.250 nan 0.000 0.442 179 A N 0.660 123.448 122.820 -0.053 0.000 1.930 179 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 179 A C 2.429 179.990 177.584 -0.039 0.000 1.175 179 A CA 1.885 53.893 52.037 -0.048 0.000 0.627 179 A CB -0.877 18.084 19.000 -0.064 0.000 0.815 179 A HN 0.365 nan 8.150 nan 0.000 0.443 180 G N -0.350 108.425 108.800 -0.041 0.000 2.418 180 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 180 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 180 G C 1.502 176.388 174.900 -0.024 0.000 1.158 180 G CA 1.288 46.370 45.100 -0.031 0.000 0.771 180 G HN 0.311 nan 8.290 nan 0.000 0.545 181 V N 0.911 120.811 119.914 -0.024 0.000 2.295 181 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 181 V C 2.647 178.731 176.094 -0.017 0.000 1.049 181 V CA 2.290 64.579 62.300 -0.019 0.000 1.024 181 V CB -0.537 31.276 31.823 -0.018 0.000 0.648 181 V HN 0.427 nan 8.190 nan 0.000 0.447 182 K N 0.296 120.685 120.400 -0.019 0.000 2.089 182 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 182 K C 1.438 178.030 176.600 -0.014 0.000 1.048 182 K CA 1.910 58.187 56.287 -0.016 0.000 0.926 182 K CB -0.160 32.329 32.500 -0.018 0.000 0.714 182 K HN 0.452 nan 8.250 nan 0.000 0.448 183 N N -0.820 117.871 118.700 -0.016 0.000 2.295 183 N HA 0.060 4.800 4.740 -0.000 0.000 0.221 183 N C 0.345 175.848 175.510 -0.011 0.000 1.129 183 N CA 0.852 53.894 53.050 -0.013 0.000 0.836 183 N CB 1.391 39.869 38.487 -0.015 0.000 1.040 183 N HN 0.500 nan 8.380 nan 0.000 0.494 184 G N 0.566 109.359 108.800 -0.011 0.000 2.201 184 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.212 184 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.212 184 G C 0.023 174.918 174.900 -0.009 0.000 0.994 184 G CA -0.500 44.595 45.100 -0.009 0.000 0.644 184 G HN 0.274 nan 8.290 nan 0.000 0.508 185 I N 2.464 123.027 120.570 -0.012 0.000 2.321 185 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 185 I C -2.042 174.068 176.117 -0.012 0.000 0.998 185 I CA -2.242 59.051 61.300 -0.011 0.000 1.227 185 I CB 1.612 39.605 38.000 -0.012 0.000 1.368 185 I HN -0.153 nan 8.210 nan 0.000 0.466 186 P HA -0.050 nan 4.420 nan 0.000 0.265 186 P C 0.436 177.729 177.300 -0.012 0.000 1.187 186 P CA -0.029 63.065 63.100 -0.010 0.000 0.766 186 P CB 0.716 32.411 31.700 -0.008 0.000 0.820 187 K N 4.419 124.812 120.400 -0.012 0.000 2.034 187 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 187 K C 1.863 178.455 176.600 -0.013 0.000 1.051 187 K CA 2.435 58.713 56.287 -0.014 0.000 0.931 187 K CB -1.231 31.261 32.500 -0.014 0.000 0.715 187 K HN 0.427 nan 8.250 nan 0.000 0.446 188 A N 0.530 123.343 122.820 -0.011 0.000 1.883 188 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 188 A C 2.143 179.722 177.584 -0.008 0.000 1.186 188 A CA 2.330 54.361 52.037 -0.010 0.000 0.624 188 A CB -0.707 18.288 19.000 -0.009 0.000 0.822 188 A HN 0.375 nan 8.150 nan 0.000 0.444 189 K N 0.118 120.514 120.400 -0.008 0.000 2.057 189 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 189 K C 2.018 178.613 176.600 -0.008 0.000 1.049 189 K CA 1.709 57.992 56.287 -0.007 0.000 0.931 189 K CB -0.694 31.802 32.500 -0.006 0.000 0.714 189 K HN 0.331 nan 8.250 nan 0.000 0.440 190 A N 0.603 123.417 122.820 -0.011 0.000 1.902 190 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 190 A C 2.292 179.868 177.584 -0.014 0.000 1.181 190 A CA 1.557 53.584 52.037 -0.015 0.000 0.623 190 A CB -0.702 18.285 19.000 -0.021 0.000 0.818 190 A HN 0.327 nan 8.150 nan 0.000 0.443 191 L N -0.798 120.418 121.223 -0.011 0.000 2.046 191 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 191 L C 2.716 179.588 176.870 0.003 0.000 1.077 191 L CA 1.867 56.705 54.840 -0.004 0.000 0.747 191 L CB -0.389 41.668 42.059 -0.004 0.000 0.896 191 L HN 0.650 nan 8.230 nan 0.000 0.432 192 E N 0.764 120.965 120.200 0.001 0.000 2.051 192 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 192 E C 2.288 178.892 176.600 0.005 0.000 0.991 192 E CA 1.430 57.833 56.400 0.004 0.000 0.799 192 E CB -0.070 29.631 29.700 0.001 0.000 0.748 192 E HN 0.455 nan 8.360 nan 0.000 0.449 193 I N 1.070 121.641 120.570 0.001 0.000 2.163 193 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 193 I C 2.753 178.872 176.117 0.003 0.000 1.085 193 I CA 1.376 62.677 61.300 0.001 0.000 1.347 193 I CB -0.412 37.586 38.000 -0.004 0.000 1.044 193 I HN 0.201 nan 8.210 nan 0.000 0.408 194 V N -0.977 118.936 119.914 -0.001 0.000 2.453 194 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 194 V C 2.281 178.389 176.094 0.023 0.000 1.048 194 V CA 2.338 64.639 62.300 0.002 0.000 1.049 194 V CB -0.824 30.985 31.823 -0.023 0.000 0.672 194 V HN 0.401 nan 8.190 nan 0.000 0.457 195 T N 0.443 115.014 114.554 0.029 0.000 2.720 195 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 195 T C 1.973 176.693 174.700 0.034 0.000 1.037 195 T CA 2.351 64.478 62.100 0.046 0.000 1.144 195 T CB -0.355 68.542 68.868 0.049 0.000 0.864 195 T HN 0.660 nan 8.240 nan 0.000 0.444 196 Q N 0.183 119.996 119.800 0.022 0.000 2.119 196 Q HA -0.067 4.272 4.340 -0.000 0.000 0.201 196 Q C 2.581 178.587 176.000 0.011 0.000 0.972 196 Q CA 1.359 57.171 55.803 0.015 0.000 0.847 196 Q CB -0.263 28.482 28.738 0.011 0.000 0.903 196 Q HN 0.463 nan 8.270 nan 0.000 0.433 197 T N 0.384 114.944 114.554 0.011 0.000 2.821 197 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 197 T C 2.021 176.724 174.700 0.006 0.000 1.046 197 T CA 0.955 63.059 62.100 0.007 0.000 1.139 197 T CB -0.101 68.772 68.868 0.010 0.000 0.871 197 T HN 0.034 nan 8.240 nan 0.000 0.454 198 V N 1.470 121.398 119.914 0.022 0.000 2.261 198 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 198 V C 2.487 178.578 176.094 -0.004 0.000 1.047 198 V CA 1.370 63.685 62.300 0.025 0.000 1.015 198 V CB -0.684 31.175 31.823 0.061 0.000 0.642 198 V HN 0.404 nan 8.190 nan 0.000 0.446 199 L N -0.052 121.174 121.223 0.004 0.000 1.978 199 L HA -0.278 4.062 4.340 -0.000 0.000 0.218 199 L C 2.682 179.540 176.870 -0.021 0.000 1.075 199 L CA 2.093 56.931 54.840 -0.004 0.000 0.767 199 L CB -0.666 41.398 42.059 0.008 0.000 0.890 199 L HN 0.400 nan 8.230 nan 0.000 0.434 200 A N -1.325 121.483 122.820 -0.019 0.000 1.933 200 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 200 A C 2.407 179.952 177.584 -0.064 0.000 1.175 200 A CA 2.031 54.051 52.037 -0.029 0.000 0.628 200 A CB -0.557 18.434 19.000 -0.016 0.000 0.814 200 A HN 0.461 nan 8.150 nan 0.000 0.444 201 S N -0.049 115.602 115.700 -0.081 0.000 2.368 201 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 201 S C 2.290 176.772 174.600 -0.197 0.000 1.029 201 S CA 1.087 59.195 58.200 -0.154 0.000 0.988 201 S CB -0.427 62.697 63.200 -0.127 0.000 0.838 201 S HN 0.787 nan 8.310 nan 0.000 0.462 202 A N 1.607 124.350 122.820 -0.128 0.000 1.930 202 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 202 A C 2.293 179.818 177.584 -0.098 0.000 1.175 202 A CA 1.745 53.711 52.037 -0.118 0.000 0.627 202 A CB -0.773 18.178 19.000 -0.081 0.000 0.815 202 A HN 0.463 nan 8.150 nan 0.000 0.443 203 S N 0.574 116.231 115.700 -0.072 0.000 2.368 203 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 203 S C 1.979 176.548 174.600 -0.051 0.000 1.029 203 S CA 1.281 59.455 58.200 -0.044 0.000 0.988 203 S CB -0.490 62.696 63.200 -0.023 0.000 0.838 203 S HN 0.694 nan 8.310 nan 0.000 0.462 204 N N 1.669 120.314 118.700 -0.093 0.000 2.084 204 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 204 N C 1.687 177.127 175.510 -0.116 0.000 1.030 204 N CA 0.950 53.947 53.050 -0.089 0.000 0.849 204 N CB -0.662 37.738 38.487 -0.145 0.000 1.012 204 N HN 0.283 nan 8.380 nan 0.000 0.423 205 L N 1.702 122.740 121.223 -0.308 0.000 2.012 205 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 205 L C 2.309 179.177 176.870 -0.004 0.000 1.073 205 L CA 1.896 56.618 54.840 -0.196 0.000 0.748 205 L CB -0.841 41.065 42.059 -0.254 0.000 0.891 205 L HN 0.180 nan 8.230 nan 0.000 0.431 206 K N -1.191 119.193 120.400 -0.026 0.000 2.044 206 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 206 K C 1.576 178.197 176.600 0.036 0.000 1.049 206 K CA 2.056 58.348 56.287 0.008 0.000 0.927 206 K CB -0.266 32.233 32.500 -0.002 0.000 0.713 206 K HN 0.620 nan 8.250 nan 0.000 0.443 207 T N -1.943 112.636 114.554 0.042 0.000 3.107 207 T HA 0.102 4.451 4.350 -0.000 0.000 0.249 207 T C 0.654 175.403 174.700 0.081 0.000 1.096 207 T CA -0.295 61.836 62.100 0.052 0.000 1.012 207 T CB 0.388 69.280 68.868 0.041 0.000 0.977 207 T HN 0.069 nan 8.240 nan 0.000 0.527 208 S N 0.915 116.691 115.700 0.127 0.000 2.638 208 S HA 0.488 4.958 4.470 -0.000 0.000 0.298 208 S C 1.276 175.951 174.600 0.124 0.000 1.111 208 S CA -0.208 58.089 58.200 0.162 0.000 1.027 208 S CB 1.664 65.073 63.200 0.347 0.000 1.064 208 S HN 0.367 nan 8.310 nan 0.000 0.525 209 S N 2.256 118.000 115.700 0.073 0.000 2.558 209 S HA 0.162 4.632 4.470 -0.000 0.000 0.217 209 S C 0.538 175.163 174.600 0.041 0.000 0.975 209 S CA -0.143 58.086 58.200 0.048 0.000 0.912 209 S CB -0.303 62.909 63.200 0.020 0.000 0.776 209 S HN 0.768 nan 8.310 nan 0.000 0.526 210 Q N 2.600 122.416 119.800 0.027 0.000 2.373 210 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 210 Q C 0.268 176.339 176.000 0.119 0.000 0.980 210 Q CA -0.193 55.585 55.803 -0.042 0.000 0.882 210 Q CB 0.976 29.471 28.738 -0.404 0.000 1.249 210 Q HN 0.612 nan 8.270 nan 0.000 0.438 211 S N 1.520 117.274 115.700 0.090 0.000 2.614 211 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 211 S C -1.955 172.789 174.600 0.240 0.000 1.303 211 S CA -1.247 57.038 58.200 0.142 0.000 1.000 211 S CB 0.767 64.031 63.200 0.105 0.000 0.935 211 S HN 0.354 nan 8.310 nan 0.000 0.551 212 P HA -0.165 nan 4.420 nan 0.000 0.216 212 P C 1.312 178.636 177.300 0.041 0.000 1.153 212 P CA 1.495 64.639 63.100 0.074 0.000 0.858 212 P CB -0.131 31.510 31.700 -0.098 0.000 0.789 213 H N -0.879 118.246 119.070 0.093 0.000 2.423 213 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 213 H C 1.530 176.890 175.328 0.054 0.000 1.075 213 H CA 1.260 57.346 56.048 0.064 0.000 1.342 213 H CB -0.625 29.156 29.762 0.032 0.000 1.395 213 H HN 0.163 nan 8.280 nan 0.000 0.530 214 D N 0.397 120.881 120.400 0.140 0.000 2.104 214 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 214 D C 2.130 178.404 176.300 -0.043 0.000 0.994 214 D CA 0.864 54.865 54.000 0.002 0.000 0.830 214 D CB -0.602 40.136 40.800 -0.104 0.000 0.959 214 D HN 0.236 nan 8.370 nan 0.000 0.452 215 F N 0.930 120.892 119.950 0.020 0.000 2.102 215 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 215 F C 2.503 178.312 175.800 0.015 0.000 1.105 215 F CA 0.641 58.647 58.000 0.009 0.000 1.239 215 F CB -0.474 38.522 39.000 -0.007 0.000 0.991 215 F HN -0.076 nan 8.300 nan 0.000 0.474 216 I N -0.135 120.559 120.570 0.206 0.000 2.163 216 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 216 I C 2.071 178.254 176.117 0.110 0.000 1.085 216 I CA 1.467 62.849 61.300 0.136 0.000 1.347 216 I CB -0.514 37.559 38.000 0.121 0.000 1.044 216 I HN 0.098 nan 8.210 nan 0.000 0.408 217 D N 0.970 121.428 120.400 0.097 0.000 2.123 217 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 217 D C 2.257 178.579 176.300 0.037 0.000 0.992 217 D CA 1.680 55.713 54.000 0.056 0.000 0.833 217 D CB -0.182 40.637 40.800 0.032 0.000 0.954 217 D HN 0.393 nan 8.370 nan 0.000 0.455 218 A N 0.602 123.438 122.820 0.027 0.000 1.902 218 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 218 A C 2.354 179.968 177.584 0.050 0.000 1.181 218 A CA 0.923 52.970 52.037 0.017 0.000 0.623 218 A CB -0.621 18.366 19.000 -0.022 0.000 0.818 218 A HN 0.206 nan 8.150 nan 0.000 0.443 219 I N -0.649 119.969 120.570 0.081 0.000 2.617 219 I HA -0.132 4.037 4.170 -0.000 0.000 0.256 219 I C 0.331 176.481 176.117 0.055 0.000 1.167 219 I CA 0.128 61.475 61.300 0.078 0.000 1.469 219 I CB -0.137 37.922 38.000 0.098 0.000 1.098 219 I HN 0.166 nan 8.210 nan 0.000 0.436 220 C N 2.714 122.045 119.300 0.053 0.000 2.365 220 C HA 0.196 4.656 4.460 -0.000 0.000 0.412 220 C C 1.055 176.064 174.990 0.031 0.000 1.023 220 C CA -0.839 58.204 59.018 0.042 0.000 1.287 220 C CB -2.013 25.754 27.740 0.046 0.000 1.675 220 C HN 0.292 nan 8.230 nan 0.000 0.520 221 S N 4.579 120.295 115.700 0.027 0.000 2.552 221 S HA 0.093 4.563 4.470 -0.000 0.000 0.289 221 S C -2.179 172.431 174.600 0.018 0.000 1.304 221 S CA -0.476 57.736 58.200 0.020 0.000 1.063 221 S CB -0.125 63.086 63.200 0.018 0.000 0.848 221 S HN 0.512 nan 8.310 nan 0.000 0.499 222 P HA 0.177 nan 4.420 nan 0.000 0.264 222 P C 0.944 178.251 177.300 0.011 0.000 1.193 222 P CA 0.816 63.923 63.100 0.012 0.000 0.763 222 P CB 0.029 31.734 31.700 0.009 0.000 0.810 223 G N 2.190 110.996 108.800 0.011 0.000 2.203 223 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.263 223 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.263 223 G C 0.626 175.533 174.900 0.011 0.000 1.012 223 G CA 0.057 45.163 45.100 0.010 0.000 0.749 223 G HN 0.879 nan 8.290 nan 0.000 0.512 224 G N -1.590 107.218 108.800 0.014 0.000 2.568 224 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 224 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 224 G C 1.233 176.142 174.900 0.015 0.000 1.347 224 G CA 0.841 45.950 45.100 0.015 0.000 1.039 224 G HN 1.012 nan 8.290 nan 0.000 0.523 225 T N -3.568 110.995 114.554 0.015 0.000 2.942 225 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 225 T C 2.122 176.833 174.700 0.018 0.000 1.062 225 T CA 2.019 64.127 62.100 0.014 0.000 1.139 225 T CB -0.452 68.423 68.868 0.012 0.000 0.883 225 T HN 0.287 nan 8.240 nan 0.000 0.468 226 T N 1.985 116.553 114.554 0.023 0.000 2.770 226 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 226 T C 1.773 176.492 174.700 0.032 0.000 1.039 226 T CA 1.017 63.135 62.100 0.029 0.000 1.142 226 T CB -0.466 68.424 68.868 0.036 0.000 0.868 226 T HN 0.283 nan 8.240 nan 0.000 0.435 227 I N 1.801 122.389 120.570 0.031 0.000 2.264 227 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 227 I C 2.428 178.560 176.117 0.026 0.000 1.111 227 I CA 0.862 62.180 61.300 0.031 0.000 1.382 227 I CB -0.703 37.314 38.000 0.027 0.000 1.060 227 I HN 0.187 nan 8.210 nan 0.000 0.418 228 A N 0.179 123.011 122.820 0.021 0.000 1.865 228 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 228 A C 2.471 180.066 177.584 0.019 0.000 1.191 228 A CA 1.818 53.865 52.037 0.018 0.000 0.623 228 A CB -1.765 17.244 19.000 0.013 0.000 0.826 228 A HN 0.483 nan 8.150 nan 0.000 0.444 229 G N -0.652 108.160 108.800 0.021 0.000 2.422 229 G HA2 0.060 4.019 3.960 -0.000 0.000 0.218 229 G HA3 0.060 4.019 3.960 -0.000 0.000 0.218 229 G C 0.869 175.789 174.900 0.032 0.000 1.146 229 G CA 0.933 46.047 45.100 0.023 0.000 0.769 229 G HN 0.463 nan 8.290 nan 0.000 0.547 233 L N 1.438 122.682 121.223 0.035 0.000 2.046 233 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 233 L C 2.017 178.909 176.870 0.037 0.000 1.077 233 L CA 1.543 56.409 54.840 0.044 0.000 0.747 233 L CB -0.348 41.748 42.059 0.061 0.000 0.896 233 L HN 0.175 nan 8.230 nan 0.000 0.432 234 E N 0.065 120.285 120.200 0.035 0.000 2.051 234 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 234 E C 2.155 178.767 176.600 0.020 0.000 0.991 234 E CA 1.030 57.447 56.400 0.029 0.000 0.799 234 E CB -0.275 29.443 29.700 0.030 0.000 0.748 234 E HN 0.372 nan 8.360 nan 0.000 0.449 235 R N 0.701 121.212 120.500 0.018 0.000 2.103 235 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 235 R C 2.257 178.564 176.300 0.012 0.000 1.142 235 R CA 1.210 57.318 56.100 0.013 0.000 0.960 235 R CB -0.207 30.100 30.300 0.012 0.000 0.858 235 R HN 0.135 nan 8.270 nan 0.000 0.439 236 L N -0.370 120.861 121.223 0.014 0.000 2.591 236 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 236 L C 0.836 177.713 176.870 0.012 0.000 1.133 236 L CA 0.394 55.242 54.840 0.012 0.000 0.880 236 L CB 0.419 42.487 42.059 0.014 0.000 1.033 236 L HN 0.597 nan 8.230 nan 0.000 0.450 237 G N 0.877 109.685 108.800 0.014 0.000 2.248 237 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 237 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 237 G C 0.647 175.553 174.900 0.009 0.000 1.082 237 G CA 0.431 45.536 45.100 0.009 0.000 0.863 237 G HN 0.302 nan 8.290 nan 0.000 0.495 238 L N -0.071 121.164 121.223 0.021 0.000 2.013 238 L HA -0.047 4.292 4.340 -0.000 0.000 0.212 238 L C 2.827 179.695 176.870 -0.003 0.000 1.073 238 L CA 3.381 58.235 54.840 0.024 0.000 0.753 238 L CB -0.588 41.502 42.059 0.052 0.000 0.890 238 L HN 0.354 nan 8.230 nan 0.000 0.432 239 T N -0.107 114.446 114.554 -0.003 0.000 2.674 239 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 239 T C 1.915 176.601 174.700 -0.023 0.000 1.039 239 T CA 1.442 63.532 62.100 -0.016 0.000 1.150 239 T CB -0.635 68.236 68.868 0.005 0.000 0.864 239 T HN 0.564 nan 8.240 nan 0.000 0.427 240 A N 1.241 124.053 122.820 -0.014 0.000 1.908 240 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 240 A C 2.555 180.119 177.584 -0.033 0.000 1.181 240 A CA 2.266 54.291 52.037 -0.020 0.000 0.627 240 A CB -1.361 17.632 19.000 -0.013 0.000 0.818 240 A HN 0.484 nan 8.150 nan 0.000 0.445 241 T N -0.416 114.118 114.554 -0.032 0.000 2.708 241 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 241 T C 1.898 176.549 174.700 -0.081 0.000 1.037 241 T CA 1.695 63.766 62.100 -0.047 0.000 1.146 241 T CB -0.457 68.393 68.868 -0.030 0.000 0.865 241 T HN 0.172 nan 8.240 nan 0.000 0.435 242 V N 1.184 121.049 119.914 -0.082 0.000 2.295 242 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 242 V C 2.713 178.738 176.094 -0.114 0.000 1.049 242 V CA 2.042 64.271 62.300 -0.118 0.000 1.024 242 V CB -0.803 30.956 31.823 -0.107 0.000 0.648 242 V HN 0.519 nan 8.190 nan 0.000 0.447 243 S N -0.817 114.837 115.700 -0.077 0.000 2.368 243 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 243 S C 2.307 176.870 174.600 -0.062 0.000 1.029 243 S CA 2.013 60.177 58.200 -0.060 0.000 0.988 243 S CB -0.378 62.797 63.200 -0.041 0.000 0.838 243 S HN 0.547 nan 8.310 nan 0.000 0.462 244 S N 0.619 116.281 115.700 -0.064 0.000 2.382 244 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 244 S C 2.056 176.605 174.600 -0.086 0.000 1.027 244 S CA 1.386 59.549 58.200 -0.061 0.000 0.991 244 S CB -0.747 62.422 63.200 -0.053 0.000 0.823 244 S HN 0.709 nan 8.310 nan 0.000 0.469 245 A N 1.701 124.438 122.820 -0.138 0.000 1.902 245 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 245 A C 2.066 179.546 177.584 -0.173 0.000 1.181 245 A CA 1.334 53.238 52.037 -0.222 0.000 0.623 245 A CB -0.602 18.149 19.000 -0.415 0.000 0.818 245 A HN 0.557 nan 8.150 nan 0.000 0.443 246 I N 0.467 120.968 120.570 -0.115 0.000 2.252 246 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 246 I C 1.849 177.958 176.117 -0.013 0.000 1.102 246 I CA 1.557 62.841 61.300 -0.026 0.000 1.385 246 I CB -1.518 36.470 38.000 -0.020 0.000 1.064 246 I HN 0.275 nan 8.210 nan 0.000 0.414 247 D N 1.178 121.561 120.400 -0.028 0.000 2.116 247 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 247 D C 2.171 178.465 176.300 -0.011 0.000 0.998 247 D CA 1.192 55.182 54.000 -0.017 0.000 0.836 247 D CB -0.147 40.641 40.800 -0.022 0.000 0.951 247 D HN 0.170 nan 8.370 nan 0.000 0.449 248 K N 0.145 120.531 120.400 -0.023 0.000 2.097 248 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 248 K C 2.147 178.752 176.600 0.009 0.000 1.049 248 K CA 0.872 57.151 56.287 -0.013 0.000 0.933 248 K CB -0.688 31.794 32.500 -0.030 0.000 0.717 248 K HN 0.210 nan 8.250 nan 0.000 0.442 249 T N 1.923 116.491 114.554 0.024 0.000 2.737 249 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 249 T C 2.095 176.822 174.700 0.045 0.000 1.038 249 T CA 1.041 63.181 62.100 0.065 0.000 1.144 249 T CB -0.146 68.802 68.868 0.134 0.000 0.866 249 T HN 0.129 nan 8.240 nan 0.000 0.434 250 I N 1.343 121.932 120.570 0.033 0.000 2.226 250 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 250 I C 2.343 178.473 176.117 0.023 0.000 1.100 250 I CA 1.165 62.482 61.300 0.028 0.000 1.374 250 I CB -0.440 37.573 38.000 0.021 0.000 1.057 250 I HN 0.120 nan 8.210 nan 0.000 0.413 251 D N 0.995 121.404 120.400 0.016 0.000 2.133 251 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 251 D C 2.057 178.366 176.300 0.014 0.000 0.997 251 D CA 1.388 55.395 54.000 0.012 0.000 0.840 251 D CB -0.187 40.617 40.800 0.006 0.000 0.947 251 D HN 0.130 nan 8.370 nan 0.000 0.452 252 K N 0.979 121.390 120.400 0.018 0.000 2.025 252 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 252 K C 1.858 178.468 176.600 0.016 0.000 1.049 252 K CA 1.483 57.781 56.287 0.017 0.000 0.933 252 K CB -0.562 31.952 32.500 0.024 0.000 0.714 252 K HN 0.014 nan 8.250 nan 0.000 0.438 253 A N 1.001 123.834 122.820 0.022 0.000 1.883 253 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 253 A C 2.005 179.599 177.584 0.016 0.000 1.186 253 A CA 2.149 54.199 52.037 0.022 0.000 0.624 253 A CB -0.558 18.465 19.000 0.038 0.000 0.822 253 A HN 0.408 nan 8.150 nan 0.000 0.444 254 K N 0.172 120.583 120.400 0.018 0.000 2.063 254 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 254 K C 2.417 179.022 176.600 0.008 0.000 1.048 254 K CA 1.751 58.046 56.287 0.013 0.000 0.928 254 K CB -0.224 32.285 32.500 0.014 0.000 0.713 254 K HN 0.686 nan 8.250 nan 0.000 0.442 255 S N 0.729 116.434 115.700 0.008 0.000 2.428 255 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 255 S C 1.147 175.749 174.600 0.004 0.000 1.014 255 S CA 0.071 58.275 58.200 0.007 0.000 0.957 255 S CB -0.430 62.775 63.200 0.007 0.000 0.784 255 S HN 0.074 nan 8.310 nan 0.000 0.499 256 L N 0.000 121.222 121.223 -0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 256 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502