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 3di3_1_B DATA FIRST_RESID 17 DATA SEQUENCE DYSFScYSQL EVNGSQHSLT cAFEDPDVNT TNLEFEIcGA LVEVKcLNFR DATA SEQUENCE KLQEIYFIET KKFLLIGKSN IcVKVGEKSL TcKKIDLTTI VKPEAPFDLS DATA SEQUENCE VVYREGANDF VVTFNTSHLQ KKYVKVLMHD VAYRQEKDEN KWTHVNLSST DATA SEQUENCE KLTLLQRKLQ PAAMYEIKVR SIPDHYFKGF WSEWSPSYYF RTP 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.023 176.300 -0.462 0.000 2.045 17 D CA 0.000 53.802 54.000 -0.330 0.000 0.868 17 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 18 Y N 1.982 122.332 120.300 0.084 0.000 2.495 18 Y HA 0.589 5.140 4.550 0.001 0.000 0.362 18 Y C 0.858 176.988 175.900 0.384 0.000 0.956 18 Y CA -0.541 57.670 58.100 0.186 0.000 1.127 18 Y CB 0.895 39.416 38.460 0.102 0.000 1.173 18 Y HN 0.485 nan 8.280 nan 0.000 0.639 19 S N 1.793 117.772 115.700 0.465 0.000 2.584 19 S HA 0.749 5.219 4.470 0.001 0.000 0.273 19 S C -0.493 174.470 174.600 0.604 0.000 1.311 19 S CA -0.078 58.384 58.200 0.437 0.000 1.034 19 S CB 0.335 63.668 63.200 0.222 0.000 0.939 19 S HN 0.369 nan 8.310 nan 0.000 0.513 20 F N -0.087 119.952 119.950 0.147 0.000 2.678 20 F HA 0.726 5.254 4.527 0.001 0.000 0.308 20 F C -0.327 175.482 175.800 0.015 0.000 1.118 20 F CA -1.290 56.737 58.000 0.045 0.000 0.959 20 F CB 0.761 39.690 39.000 -0.118 0.000 1.305 20 F HN 0.532 nan 8.300 nan 0.000 0.443 21 S N 0.618 116.214 115.700 -0.173 0.000 2.648 21 S HA 0.940 5.410 4.470 0.001 0.000 0.305 21 S C -1.223 173.328 174.600 -0.082 0.000 1.094 21 S CA -0.676 57.398 58.200 -0.211 0.000 0.983 21 S CB 1.680 64.811 63.200 -0.115 0.000 1.101 21 S HN 1.085 nan 8.310 nan 0.000 0.514 22 c N 1.383 119.990 118.600 0.011 0.000 2.880 22 c HA 0.761 5.332 4.570 0.001 0.000 0.320 22 c C -1.361 172.906 174.090 0.295 0.000 1.176 22 c CA -1.037 55.352 56.329 0.100 0.000 1.390 22 c CB 0.369 42.915 42.510 0.061 0.000 1.846 22 c HN 1.019 nan 8.230 nan 0.000 0.478 23 Y N 0.498 120.916 120.300 0.196 0.000 2.425 23 Y HA 0.802 5.352 4.550 0.001 0.000 0.344 23 Y C -0.126 175.841 175.900 0.111 0.000 0.969 23 Y CA -0.606 57.625 58.100 0.218 0.000 1.052 23 Y CB 1.146 39.813 38.460 0.346 0.000 1.215 23 Y HN 0.687 nan 8.280 nan 0.000 0.451 24 S N 3.001 118.789 115.700 0.147 0.000 2.638 24 S HA 0.605 5.076 4.470 0.001 0.000 0.298 24 S C -0.925 173.777 174.600 0.170 0.000 1.111 24 S CA -0.986 57.243 58.200 0.048 0.000 1.027 24 S CB 1.828 64.962 63.200 -0.110 0.000 1.064 24 S HN 0.804 nan 8.310 nan 0.000 0.525 25 Q N 1.499 121.400 119.800 0.169 0.000 2.397 25 Q HA 0.385 4.726 4.340 0.001 0.000 0.260 25 Q C -1.201 174.906 176.000 0.179 0.000 1.002 25 Q CA -0.271 55.651 55.803 0.198 0.000 0.716 25 Q CB 1.568 30.460 28.738 0.257 0.000 1.258 25 Q HN 0.647 nan 8.270 nan 0.000 0.477 26 L N 2.446 123.727 121.223 0.095 0.000 2.380 26 L HA 0.156 4.496 4.340 0.001 0.000 0.273 26 L C 0.512 177.538 176.870 0.259 0.000 1.138 26 L CA 0.069 54.984 54.840 0.126 0.000 0.832 26 L CB 0.144 42.077 42.059 -0.210 0.000 1.124 26 L HN 0.738 nan 8.230 nan 0.000 0.454 27 E N 0.030 120.519 120.200 0.482 0.000 2.440 27 E HA -0.236 4.115 4.350 0.001 0.000 0.246 27 E C 0.898 177.547 176.600 0.082 0.000 1.165 27 E CA 0.436 56.956 56.400 0.200 0.000 0.726 27 E CB -1.090 28.725 29.700 0.191 0.000 1.271 27 E HN 0.628 nan 8.360 nan 0.000 0.397 28 V N 0.585 120.559 119.914 0.100 0.000 2.261 28 V HA -0.159 3.962 4.120 0.001 0.000 0.246 28 V C 0.861 176.973 176.094 0.030 0.000 1.047 28 V CA 2.285 64.626 62.300 0.069 0.000 1.015 28 V CB 0.098 31.993 31.823 0.120 0.000 0.642 28 V HN 0.442 nan 8.190 nan 0.000 0.446 29 N N -0.362 118.346 118.700 0.014 0.000 2.558 29 N HA 0.445 5.186 4.740 0.001 0.000 0.242 29 N C 0.343 175.836 175.510 -0.030 0.000 0.979 29 N CA 0.856 53.902 53.050 -0.006 0.000 0.931 29 N CB 0.769 39.254 38.487 -0.003 0.000 1.122 29 N HN 0.683 nan 8.380 nan 0.000 0.508 30 G N 3.010 111.795 108.800 -0.025 0.000 2.595 30 G HA2 -0.334 3.626 3.960 0.001 0.000 0.297 30 G HA3 -0.334 3.626 3.960 0.001 0.000 0.297 30 G C 0.513 175.395 174.900 -0.029 0.000 1.181 30 G CA 0.774 45.856 45.100 -0.030 0.000 0.963 30 G HN 1.139 nan 8.290 nan 0.000 0.541 31 S N 0.727 116.394 115.700 -0.056 0.000 2.629 31 S HA 0.444 4.914 4.470 0.001 0.000 0.236 31 S C 0.593 175.051 174.600 -0.236 0.000 1.010 31 S CA 0.842 59.003 58.200 -0.064 0.000 0.981 31 S CB 0.314 63.492 63.200 -0.037 0.000 0.919 31 S HN 1.243 nan 8.310 nan 0.000 0.514 32 Q N 1.226 120.883 119.800 -0.238 0.000 2.230 32 Q HA 0.481 4.821 4.340 0.001 0.000 0.253 32 Q C -0.792 175.023 176.000 -0.309 0.000 0.919 32 Q CA -0.808 54.764 55.803 -0.385 0.000 0.908 32 Q CB 0.761 29.358 28.738 -0.235 0.000 1.245 32 Q HN 0.425 nan 8.270 nan 0.000 0.437 33 H N 0.818 119.887 119.070 -0.002 0.000 2.508 33 H HA 0.538 5.095 4.556 0.001 0.000 0.344 33 H C -0.322 175.094 175.328 0.147 0.000 1.192 33 H CA -0.712 55.406 56.048 0.117 0.000 1.290 33 H CB 1.735 31.680 29.762 0.306 0.000 1.571 33 H HN 0.859 nan 8.280 nan 0.000 0.555 34 S N 1.045 116.952 115.700 0.346 0.000 2.599 34 S HA 0.569 5.040 4.470 0.001 0.000 0.294 34 S C -1.100 173.645 174.600 0.241 0.000 1.094 34 S CA -0.845 57.510 58.200 0.259 0.000 0.931 34 S CB 1.966 65.307 63.200 0.235 0.000 1.093 34 S HN 0.365 nan 8.310 nan 0.000 0.488 35 L N 1.684 123.007 121.223 0.166 0.000 2.476 35 L HA 0.696 5.037 4.340 0.001 0.000 0.269 35 L C -1.174 175.754 176.870 0.096 0.000 0.965 35 L CA 0.087 54.960 54.840 0.056 0.000 0.845 35 L CB 1.565 43.655 42.059 0.051 0.000 1.259 35 L HN 0.961 nan 8.230 nan 0.000 0.403 36 T N 4.195 118.652 114.554 -0.162 0.000 2.812 36 T HA 0.635 4.986 4.350 0.001 0.000 0.282 36 T C -0.676 173.934 174.700 -0.151 0.000 0.990 36 T CA -0.307 61.691 62.100 -0.170 0.000 0.960 36 T CB 0.913 69.409 68.868 -0.619 0.000 0.948 36 T HN 0.671 nan 8.240 nan 0.000 0.438 37 c N 2.487 121.043 118.600 -0.073 0.000 2.614 37 c HA 1.023 5.594 4.570 0.001 0.000 0.320 37 c C 0.399 174.354 174.090 -0.225 0.000 1.200 37 c CA -0.575 55.632 56.329 -0.203 0.000 1.700 37 c CB 0.958 43.144 42.510 -0.540 0.000 2.275 37 c HN 1.099 nan 8.230 nan 0.000 0.492 38 A N 0.866 123.606 122.820 -0.132 0.000 2.566 38 A HA 0.876 5.197 4.320 0.001 0.000 0.292 38 A C -1.479 176.114 177.584 0.015 0.000 1.112 38 A CA -0.343 51.684 52.037 -0.017 0.000 0.707 38 A CB 0.666 19.718 19.000 0.087 0.000 1.302 38 A HN 0.604 nan 8.150 nan 0.000 0.409 39 F N 0.549 120.649 119.950 0.250 0.000 2.394 39 F HA 0.408 4.936 4.527 0.001 0.000 0.340 39 F C 1.521 177.438 175.800 0.194 0.000 1.105 39 F CA -0.068 58.097 58.000 0.276 0.000 1.124 39 F CB 1.766 40.926 39.000 0.267 0.000 1.145 39 F HN 0.899 nan 8.300 nan 0.000 0.505 40 E N 1.282 121.737 120.200 0.426 0.000 2.038 40 E HA -0.191 4.159 4.350 0.001 0.000 0.195 40 E C 0.102 176.819 176.600 0.195 0.000 1.000 40 E CA 1.271 57.816 56.400 0.243 0.000 0.803 40 E CB -0.069 29.754 29.700 0.204 0.000 0.750 40 E HN 0.440 nan 8.360 nan 0.000 0.448 41 D N -0.089 120.432 120.400 0.202 0.000 2.313 41 D HA 0.189 4.829 4.640 0.001 0.000 0.239 41 D C -2.647 173.729 176.300 0.125 0.000 1.142 41 D CA -1.845 52.228 54.000 0.121 0.000 0.847 41 D CB 1.251 42.091 40.800 0.066 0.000 1.082 41 D HN 0.009 nan 8.370 nan 0.000 0.480 42 P HA 0.228 nan 4.420 nan 0.000 0.263 42 P C -0.684 176.658 177.300 0.070 0.000 1.276 42 P CA 0.265 63.425 63.100 0.100 0.000 0.986 42 P CB 0.191 31.939 31.700 0.080 0.000 1.105 43 D N 0.451 120.893 120.400 0.069 0.000 3.024 43 D HA 0.124 4.764 4.640 0.001 0.000 0.354 43 D C -1.206 175.111 176.300 0.030 0.000 1.431 43 D CA -0.594 53.429 54.000 0.038 0.000 0.842 43 D CB 0.654 41.462 40.800 0.013 0.000 1.437 43 D HN -0.003 nan 8.370 nan 0.000 0.507 44 V N 0.621 120.543 119.914 0.012 0.000 3.497 44 V HA -0.180 3.940 4.120 0.001 0.000 0.484 44 V C 0.166 176.279 176.094 0.033 0.000 0.682 44 V CA 0.407 62.712 62.300 0.008 0.000 2.014 44 V CB -1.820 29.985 31.823 -0.029 0.000 2.451 44 V HN 0.860 nan 8.190 nan 0.000 0.502 45 N N 2.671 121.388 118.700 0.029 0.000 2.530 45 N HA 0.385 5.126 4.740 0.001 0.000 0.277 45 N C 0.299 175.834 175.510 0.041 0.000 1.168 45 N CA -0.145 52.926 53.050 0.036 0.000 0.979 45 N CB 0.932 39.435 38.487 0.027 0.000 1.141 45 N HN 0.731 nan 8.380 nan 0.000 0.459 46 T N 0.297 114.880 114.554 0.049 0.000 2.595 46 T HA -0.240 4.111 4.350 0.001 0.000 0.454 46 T C 0.484 175.217 174.700 0.055 0.000 0.778 46 T CA 1.003 63.135 62.100 0.053 0.000 3.575 46 T CB -1.696 67.195 68.868 0.037 0.000 0.956 46 T HN 0.745 nan 8.240 nan 0.000 0.304 47 T N 0.481 115.082 114.554 0.078 0.000 2.932 47 T HA 0.338 4.689 4.350 0.001 0.000 0.312 47 T C 1.416 176.152 174.700 0.061 0.000 1.071 47 T CA 0.512 62.648 62.100 0.060 0.000 1.128 47 T CB 0.296 69.207 68.868 0.072 0.000 0.984 47 T HN 0.684 nan 8.240 nan 0.000 0.549 48 N N 3.924 122.632 118.700 0.013 0.000 2.398 48 N HA 0.242 4.982 4.740 0.001 0.000 0.188 48 N C 0.784 176.285 175.510 -0.015 0.000 1.122 48 N CA 0.160 53.213 53.050 0.005 0.000 0.866 48 N CB -0.455 38.021 38.487 -0.017 0.000 0.970 48 N HN 0.670 nan 8.380 nan 0.000 0.462 49 L N 0.099 121.308 121.223 -0.023 0.000 2.464 49 L HA 0.415 4.756 4.340 0.001 0.000 0.264 49 L C -0.034 176.849 176.870 0.022 0.000 1.199 49 L CA -0.063 54.714 54.840 -0.104 0.000 0.818 49 L CB 0.981 42.935 42.059 -0.176 0.000 1.102 49 L HN 0.428 nan 8.230 nan 0.000 0.473 50 E N 0.440 120.547 120.200 -0.155 0.000 2.390 50 E HA 0.451 4.801 4.350 0.001 0.000 0.280 50 E C -1.710 174.706 176.600 -0.307 0.000 0.992 50 E CA -0.668 55.741 56.400 0.014 0.000 0.790 50 E CB 2.100 31.856 29.700 0.093 0.000 1.248 50 E HN 0.143 nan 8.360 nan 0.000 0.447 51 F N 1.063 120.858 119.950 -0.258 0.000 2.470 51 F HA 0.521 5.049 4.527 0.001 0.000 0.329 51 F C 0.302 176.038 175.800 -0.106 0.000 1.072 51 F CA -0.421 57.262 58.000 -0.528 0.000 0.989 51 F CB 1.801 40.025 39.000 -1.293 0.000 1.193 51 F HN 0.312 nan 8.300 nan 0.000 0.481 52 E N 2.083 122.344 120.200 0.101 0.000 2.408 52 E HA 0.660 5.010 4.350 0.001 0.000 0.275 52 E C -1.877 174.978 176.600 0.426 0.000 0.935 52 E CA -0.831 55.790 56.400 0.369 0.000 0.775 52 E CB 3.194 32.989 29.700 0.158 0.000 1.277 52 E HN 0.688 nan 8.360 nan 0.000 0.455 53 I N 2.108 122.931 120.570 0.421 0.000 2.656 53 I HA 0.513 4.684 4.170 0.001 0.000 0.292 53 I C -1.712 174.519 176.117 0.191 0.000 1.144 53 I CA -0.400 61.095 61.300 0.326 0.000 1.038 53 I CB 1.262 39.504 38.000 0.404 0.000 1.244 53 I HN 0.679 nan 8.210 nan 0.000 0.420 54 c N 4.603 123.288 118.600 0.141 0.000 2.889 54 c HA 1.005 5.576 4.570 0.001 0.000 0.307 54 c C 0.310 174.453 174.090 0.088 0.000 1.251 54 c CA -0.048 56.341 56.329 0.101 0.000 1.593 54 c CB 0.808 43.363 42.510 0.076 0.000 2.104 54 c HN 1.260 nan 8.230 nan 0.000 0.476 55 G N 0.432 109.277 108.800 0.074 0.000 2.716 55 G HA2 0.390 4.351 3.960 0.001 0.000 0.686 55 G HA3 0.390 4.351 3.960 0.001 0.000 0.686 55 G C 0.460 175.404 174.900 0.073 0.000 1.337 55 G CA 0.126 45.264 45.100 0.063 0.000 0.829 55 G HN 2.726 nan 8.290 nan 0.000 0.599 56 A N -0.691 122.167 122.820 0.063 0.000 2.945 56 A HA -0.145 4.175 4.320 0.001 0.000 0.263 56 A C 0.885 178.536 177.584 0.111 0.000 1.293 56 A CA 2.283 54.362 52.037 0.071 0.000 0.944 56 A CB -2.022 17.008 19.000 0.050 0.000 1.093 56 A HN 1.841 nan 8.150 nan 0.000 0.786 57 L N -1.408 119.878 121.223 0.104 0.000 2.331 57 L HA 0.665 5.005 4.340 0.001 0.000 0.268 57 L C 1.615 178.524 176.870 0.064 0.000 1.015 57 L CA -0.430 54.474 54.840 0.107 0.000 0.807 57 L CB 1.382 43.497 42.059 0.093 0.000 1.293 57 L HN 0.342 nan 8.230 nan 0.000 0.451 58 V N -1.911 118.027 119.914 0.041 0.000 3.945 58 V HA 0.197 4.318 4.120 0.001 0.000 0.196 58 V C 2.149 178.249 176.094 0.010 0.000 1.110 58 V CA 0.759 63.074 62.300 0.026 0.000 1.411 58 V CB -0.816 31.021 31.823 0.024 0.000 1.707 58 V HN 0.827 nan 8.190 nan 0.000 0.477 59 E N 1.542 121.739 120.200 -0.006 0.000 2.068 59 E HA -0.141 4.210 4.350 0.001 0.000 0.207 59 E C 1.502 178.098 176.600 -0.007 0.000 1.032 59 E CA 2.598 58.992 56.400 -0.012 0.000 0.839 59 E CB -1.484 28.200 29.700 -0.027 0.000 0.758 59 E HN 1.306 nan 8.360 nan 0.000 0.457 60 V N -3.955 115.953 119.914 -0.011 0.000 3.403 60 V HA 0.791 4.911 4.120 0.001 0.000 0.305 60 V C 1.543 177.645 176.094 0.013 0.000 1.060 60 V CA 0.449 62.747 62.300 -0.003 0.000 1.053 60 V CB 1.070 32.886 31.823 -0.013 0.000 1.198 60 V HN 0.534 nan 8.190 nan 0.000 0.447 61 K N -1.163 119.248 120.400 0.019 0.000 2.262 61 K HA 0.464 4.784 4.320 0.001 0.000 0.200 61 K C 0.628 177.254 176.600 0.043 0.000 1.058 61 K CA 1.171 57.476 56.287 0.030 0.000 0.974 61 K CB -0.367 32.149 32.500 0.026 0.000 0.910 61 K HN 0.948 nan 8.250 nan 0.000 0.484 62 c N -0.650 117.975 118.600 0.041 0.000 2.994 62 c HA 0.833 5.403 4.570 0.001 0.000 0.304 62 c C -0.765 173.352 174.090 0.045 0.000 1.273 62 c CA -1.101 55.263 56.329 0.059 0.000 1.537 62 c CB 1.306 43.854 42.510 0.062 0.000 2.001 62 c HN 0.563 nan 8.230 nan 0.000 0.471 63 L N 2.273 123.531 121.223 0.060 0.000 2.370 63 L HA 0.514 4.855 4.340 0.001 0.000 0.266 63 L C -0.881 176.030 176.870 0.067 0.000 1.002 63 L CA -0.442 54.408 54.840 0.016 0.000 0.818 63 L CB 1.825 43.851 42.059 -0.055 0.000 1.325 63 L HN 0.666 nan 8.230 nan 0.000 0.418 64 N N 1.633 120.362 118.700 0.048 0.000 2.438 64 N HA 0.385 5.126 4.740 0.001 0.000 0.282 64 N C -0.711 174.878 175.510 0.132 0.000 1.037 64 N CA -0.328 52.806 53.050 0.140 0.000 0.942 64 N CB 1.270 39.817 38.487 0.099 0.000 1.136 64 N HN 0.208 nan 8.380 nan 0.000 0.481 65 F N 1.175 121.186 119.950 0.102 0.000 2.444 65 F HA 0.247 4.775 4.527 0.001 0.000 0.331 65 F C 1.738 177.605 175.800 0.110 0.000 1.167 65 F CA -0.038 58.030 58.000 0.112 0.000 1.262 65 F CB 0.714 39.848 39.000 0.224 0.000 1.196 65 F HN 0.136 nan 8.300 nan 0.000 0.583 66 R N -0.011 120.622 120.500 0.223 0.000 2.606 66 R HA 0.635 4.976 4.340 0.001 0.000 0.249 66 R C -0.936 175.512 176.300 0.247 0.000 1.127 66 R CA -1.082 55.110 56.100 0.153 0.000 1.133 66 R CB 1.324 31.631 30.300 0.012 0.000 1.243 66 R HN 0.275 nan 8.270 nan 0.000 0.558 67 K N 1.568 122.039 120.400 0.119 0.000 2.637 67 K HA 0.369 4.690 4.320 0.001 0.000 0.248 67 K C -1.515 175.046 176.600 -0.065 0.000 0.971 67 K CA -0.432 55.794 56.287 -0.102 0.000 0.858 67 K CB 0.730 33.115 32.500 -0.192 0.000 1.170 67 K HN 0.441 nan 8.250 nan 0.000 0.443 68 L N 4.239 125.427 121.223 -0.058 0.000 2.333 68 L HA 0.448 4.789 4.340 0.001 0.000 0.280 68 L C 1.138 177.954 176.870 -0.089 0.000 1.004 68 L CA -0.404 54.418 54.840 -0.029 0.000 0.820 68 L CB 1.709 43.785 42.059 0.028 0.000 1.247 68 L HN 1.009 nan 8.230 nan 0.000 0.416 69 Q N 2.208 121.973 119.800 -0.058 0.000 2.286 69 Q HA -0.423 3.918 4.340 0.001 0.000 0.417 69 Q C 1.075 177.041 176.000 -0.057 0.000 0.587 69 Q CA 3.197 58.975 55.803 -0.042 0.000 0.976 69 Q CB -0.479 28.242 28.738 -0.028 0.000 2.322 69 Q HN 0.842 nan 8.270 nan 0.000 0.927 70 E N 0.897 121.078 120.200 -0.032 0.000 2.460 70 E HA 0.355 4.705 4.350 0.001 0.000 0.200 70 E C 0.961 177.576 176.600 0.024 0.000 1.011 70 E CA 0.636 57.048 56.400 0.020 0.000 0.912 70 E CB -0.049 29.691 29.700 0.066 0.000 0.953 70 E HN 0.497 nan 8.360 nan 0.000 0.494 71 I N -3.462 117.070 120.570 -0.063 0.000 2.648 71 I HA 0.799 4.969 4.170 0.001 0.000 0.304 71 I C -0.784 175.259 176.117 -0.124 0.000 1.009 71 I CA -1.400 59.885 61.300 -0.025 0.000 1.114 71 I CB 1.650 39.621 38.000 -0.049 0.000 1.293 71 I HN -0.051 nan 8.210 nan 0.000 0.449 72 Y N 4.395 124.678 120.300 -0.028 0.000 2.446 72 Y HA 0.787 5.338 4.550 0.001 0.000 0.338 72 Y C -0.273 175.814 175.900 0.312 0.000 1.055 72 Y CA -0.660 57.490 58.100 0.083 0.000 1.101 72 Y CB 1.842 40.130 38.460 -0.288 0.000 1.221 72 Y HN 0.685 nan 8.280 nan 0.000 0.460 73 F N 1.349 121.494 119.950 0.325 0.000 2.829 73 F HA 0.721 5.248 4.527 0.001 0.000 0.319 73 F C -2.249 173.579 175.800 0.045 0.000 1.153 73 F CA -2.239 55.897 58.000 0.228 0.000 0.912 73 F CB 0.502 39.525 39.000 0.038 0.000 1.292 73 F HN 0.401 nan 8.300 nan 0.000 0.447 74 I N -0.790 119.482 120.570 -0.496 0.000 2.969 74 I HA 0.769 4.939 4.170 0.001 0.000 0.307 74 I C -1.570 174.273 176.117 -0.456 0.000 1.149 74 I CA -0.941 59.973 61.300 -0.643 0.000 1.008 74 I CB 2.715 40.346 38.000 -0.614 0.000 1.232 74 I HN 0.713 nan 8.210 nan 0.000 0.435 75 E N 2.494 122.437 120.200 -0.427 0.000 2.518 75 E HA 0.385 4.735 4.350 0.001 0.000 0.240 75 E C -1.016 175.388 176.600 -0.326 0.000 0.996 75 E CA -0.388 55.842 56.400 -0.282 0.000 0.768 75 E CB 2.166 31.731 29.700 -0.226 0.000 1.329 75 E HN 0.697 nan 8.360 nan 0.000 0.408 76 T N 0.605 114.880 114.554 -0.465 0.000 0.000 76 T HA 0.373 4.724 4.350 0.001 0.000 0.000 76 T C 0.251 174.623 174.700 -0.547 0.000 0.000 76 T CA -0.444 61.341 62.100 -0.526 0.000 0.000 76 T CB 1.418 69.879 68.868 -0.679 0.000 0.000 76 T HN 0.273 nan 8.240 nan 0.000 0.000 77 K N -0.199 119.940 120.400 -0.435 0.000 2.402 77 K HA 0.265 4.586 4.320 0.001 0.000 0.204 77 K C 1.411 177.876 176.600 -0.226 0.000 1.056 77 K CA -0.078 55.992 56.287 -0.361 0.000 1.069 77 K CB 0.433 32.790 32.500 -0.238 0.000 0.888 77 K HN 0.371 nan 8.250 nan 0.000 0.546 78 K N 0.594 120.799 120.400 -0.324 0.000 2.555 78 K HA 0.029 4.350 4.320 0.001 0.000 0.193 78 K C -0.352 176.216 176.600 -0.053 0.000 1.032 78 K CA 0.420 56.591 56.287 -0.192 0.000 1.004 78 K CB 0.006 32.384 32.500 -0.203 0.000 0.804 78 K HN -0.071 nan 8.250 nan 0.000 0.496 79 F N 1.103 121.100 119.950 0.079 0.000 2.471 79 F HA 0.015 4.543 4.527 0.001 0.000 0.365 79 F C 1.293 177.101 175.800 0.014 0.000 1.095 79 F CA -1.045 56.977 58.000 0.037 0.000 1.174 79 F CB 0.364 39.370 39.000 0.010 0.000 1.105 79 F HN -0.127 nan 8.300 nan 0.000 0.535 80 L N 4.662 126.003 121.223 0.196 0.000 2.056 80 L HA -0.017 4.323 4.340 0.001 0.000 0.207 80 L C 1.305 178.217 176.870 0.070 0.000 1.078 80 L CA 1.513 56.421 54.840 0.113 0.000 0.749 80 L CB -0.365 41.746 42.059 0.087 0.000 0.901 80 L HN 0.677 nan 8.230 nan 0.000 0.433 81 L N -1.205 120.042 121.223 0.040 0.000 4.351 81 L HA -0.199 4.141 4.340 0.001 0.000 0.410 81 L C -0.769 176.130 176.870 0.049 0.000 1.150 81 L CA -0.241 54.598 54.840 -0.001 0.000 0.961 81 L CB -1.840 40.172 42.059 -0.077 0.000 2.130 81 L HN 0.130 nan 8.230 nan 0.000 0.787 82 I N 0.732 121.331 120.570 0.048 0.000 2.447 82 I HA 0.652 4.822 4.170 0.001 0.000 0.287 82 I C 1.054 177.192 176.117 0.036 0.000 1.023 82 I CA 0.589 61.921 61.300 0.053 0.000 1.083 82 I CB 1.197 39.226 38.000 0.049 0.000 1.245 82 I HN 0.250 nan 8.210 nan 0.000 0.434 83 G N 6.465 115.282 108.800 0.029 0.000 2.846 83 G HA2 -0.193 3.768 3.960 0.001 0.000 0.660 83 G HA3 -0.193 3.768 3.960 0.001 0.000 0.660 83 G C -0.241 174.661 174.900 0.004 0.000 1.464 83 G CA -0.715 44.393 45.100 0.013 0.000 0.891 83 G HN 0.611 nan 8.290 nan 0.000 0.552 84 K N -0.108 120.292 120.400 0.000 0.000 2.120 84 K HA 0.591 4.911 4.320 0.001 0.000 0.245 84 K C 0.632 177.240 176.600 0.014 0.000 1.024 84 K CA 0.465 56.751 56.287 -0.001 0.000 0.906 84 K CB 0.894 33.394 32.500 -0.000 0.000 1.051 84 K HN 1.118 nan 8.250 nan 0.000 0.491 85 S N -1.452 114.260 115.700 0.019 0.000 2.546 85 S HA 0.331 4.802 4.470 0.001 0.000 0.274 85 S C -0.571 174.068 174.600 0.064 0.000 1.121 85 S CA -1.094 57.132 58.200 0.043 0.000 0.887 85 S CB 1.007 64.232 63.200 0.043 0.000 1.094 85 S HN 0.694 nan 8.310 nan 0.000 0.474 86 N N 1.946 120.693 118.700 0.079 0.000 2.411 86 N HA 0.590 5.331 4.740 0.001 0.000 0.259 86 N C -0.501 175.090 175.510 0.134 0.000 1.103 86 N CA -0.492 52.614 53.050 0.093 0.000 0.954 86 N CB -0.027 38.502 38.487 0.072 0.000 1.085 86 N HN 0.687 nan 8.380 nan 0.000 0.485 87 I N 1.662 122.332 120.570 0.167 0.000 2.382 87 I HA 0.390 4.560 4.170 0.001 0.000 0.286 87 I C -0.621 175.581 176.117 0.142 0.000 1.002 87 I CA -0.724 60.706 61.300 0.217 0.000 1.135 87 I CB 1.153 39.345 38.000 0.320 0.000 1.288 87 I HN 0.502 nan 8.210 nan 0.000 0.448 88 c N 5.347 123.945 118.600 -0.002 0.000 2.614 88 c HA 0.617 5.188 4.570 0.001 0.000 0.320 88 c C 0.297 174.120 174.090 -0.444 0.000 1.200 88 c CA -0.778 55.455 56.329 -0.160 0.000 1.700 88 c CB 1.899 44.353 42.510 -0.092 0.000 2.275 88 c HN 0.443 nan 8.230 nan 0.000 0.492 89 V N 2.435 121.965 119.914 -0.641 0.000 2.509 89 V HA 0.559 4.679 4.120 0.001 0.000 0.284 89 V C 0.061 175.818 176.094 -0.561 0.000 1.047 89 V CA -0.134 61.596 62.300 -0.949 0.000 0.952 89 V CB 1.111 32.373 31.823 -0.935 0.000 0.988 89 V HN 0.896 nan 8.190 nan 0.000 0.469 90 K N 2.771 122.856 120.400 -0.526 0.000 2.536 90 K HA 0.791 5.112 4.320 0.001 0.000 0.269 90 K C -2.055 174.389 176.600 -0.260 0.000 0.965 90 K CA -0.636 55.465 56.287 -0.310 0.000 0.860 90 K CB 2.646 35.027 32.500 -0.198 0.000 1.423 90 K HN 0.437 nan 8.250 nan 0.000 0.438 91 V N 2.347 122.153 119.914 -0.180 0.000 2.483 91 V HA 0.473 4.594 4.120 0.001 0.000 0.297 91 V C 0.968 177.016 176.094 -0.076 0.000 1.027 91 V CA -0.033 62.190 62.300 -0.128 0.000 0.855 91 V CB 0.460 32.204 31.823 -0.131 0.000 0.995 91 V HN 1.142 nan 8.190 nan 0.000 0.424 92 G N 4.475 113.247 108.800 -0.048 0.000 4.297 92 G HA2 -0.424 3.537 3.960 0.001 0.000 0.359 92 G HA3 -0.424 3.537 3.960 0.001 0.000 0.359 92 G C 0.853 175.736 174.900 -0.029 0.000 1.454 92 G CA 2.074 47.157 45.100 -0.028 0.000 1.272 92 G HN 1.145 nan 8.290 nan 0.000 0.797 93 E N -0.084 120.095 120.200 -0.035 0.000 2.550 93 E HA 0.395 4.745 4.350 0.001 0.000 0.206 93 E C 1.304 177.877 176.600 -0.044 0.000 0.845 93 E CA 1.539 57.920 56.400 -0.032 0.000 1.461 93 E CB -0.477 29.211 29.700 -0.019 0.000 1.452 93 E HN 1.138 nan 8.360 nan 0.000 0.780 94 K N 1.307 121.678 120.400 -0.048 0.000 2.366 94 K HA 0.213 4.534 4.320 0.001 0.000 0.279 94 K C 0.309 176.861 176.600 -0.079 0.000 1.098 94 K CA 0.662 56.917 56.287 -0.052 0.000 1.087 94 K CB -0.510 31.962 32.500 -0.047 0.000 0.901 94 K HN 0.240 nan 8.250 nan 0.000 0.463 95 S N 2.822 118.481 115.700 -0.068 0.000 2.548 95 S HA 0.534 5.004 4.470 0.001 0.000 0.277 95 S C 0.896 175.450 174.600 -0.077 0.000 1.315 95 S CA -0.705 57.443 58.200 -0.087 0.000 1.050 95 S CB 0.101 63.267 63.200 -0.057 0.000 0.918 95 S HN 0.502 nan 8.310 nan 0.000 0.497 96 L N 3.149 124.304 121.223 -0.112 0.000 3.058 96 L HA 0.361 4.702 4.340 0.001 0.000 0.179 96 L C 0.902 177.764 176.870 -0.013 0.000 1.400 96 L CA -0.327 54.481 54.840 -0.055 0.000 1.241 96 L CB -0.903 41.097 42.059 -0.099 0.000 1.515 96 L HN 0.658 nan 8.230 nan 0.000 0.724 97 T N -1.955 112.587 114.554 -0.021 0.000 2.824 97 T HA 0.558 4.909 4.350 0.001 0.000 0.280 97 T C -0.368 174.332 174.700 0.001 0.000 0.995 97 T CA -0.773 61.353 62.100 0.044 0.000 1.009 97 T CB 1.692 70.653 68.868 0.155 0.000 0.955 97 T HN 0.212 nan 8.240 nan 0.000 0.452 98 c N 1.353 119.998 118.600 0.076 0.000 2.824 98 c HA 0.949 5.520 4.570 0.001 0.000 0.405 98 c C -0.179 174.046 174.090 0.225 0.000 2.178 98 c CA -0.687 55.703 56.329 0.101 0.000 1.755 98 c CB 1.154 43.702 42.510 0.064 0.000 2.291 98 c HN 1.138 nan 8.230 nan 0.000 0.462 99 K N 0.595 121.110 120.400 0.191 0.000 2.554 99 K HA 0.084 4.404 4.320 0.001 0.000 0.292 99 K C -1.769 174.897 176.600 0.110 0.000 1.117 99 K CA -0.256 56.129 56.287 0.162 0.000 1.080 99 K CB 0.375 33.005 32.500 0.217 0.000 1.401 99 K HN 0.561 nan 8.250 nan 0.000 0.437 100 K N 5.426 125.863 120.400 0.062 0.000 2.285 100 K HA 0.405 4.725 4.320 0.001 0.000 0.286 100 K C -0.079 176.530 176.600 0.016 0.000 1.072 100 K CA -0.224 56.088 56.287 0.041 0.000 0.913 100 K CB 0.481 32.997 32.500 0.027 0.000 1.067 100 K HN 0.451 nan 8.250 nan 0.000 0.479 101 I N 0.858 121.436 120.570 0.013 0.000 2.785 101 I HA 0.188 4.359 4.170 0.001 0.000 0.302 101 I C -0.182 175.914 176.117 -0.034 0.000 1.069 101 I CA -0.917 60.372 61.300 -0.017 0.000 1.045 101 I CB 2.199 40.189 38.000 -0.018 0.000 1.236 101 I HN 0.378 nan 8.210 nan 0.000 0.429 102 D N 5.045 125.411 120.400 -0.056 0.000 2.460 102 D HA 0.188 4.829 4.640 0.001 0.000 0.232 102 D C 0.972 177.218 176.300 -0.091 0.000 1.079 102 D CA -0.457 53.505 54.000 -0.065 0.000 0.864 102 D CB 1.287 42.048 40.800 -0.065 0.000 1.048 102 D HN 0.335 nan 8.370 nan 0.000 0.523 103 L N 3.075 124.222 121.223 -0.127 0.000 2.211 103 L HA -0.196 4.145 4.340 0.001 0.000 0.216 103 L C 2.223 179.021 176.870 -0.120 0.000 1.092 103 L CA 1.718 56.448 54.840 -0.183 0.000 0.767 103 L CB -1.906 39.941 42.059 -0.353 0.000 0.894 103 L HN 0.534 nan 8.230 nan 0.000 0.437 104 T N -5.054 109.483 114.554 -0.028 0.000 3.194 104 T HA -0.024 4.327 4.350 0.001 0.000 0.251 104 T C 1.422 176.141 174.700 0.032 0.000 1.132 104 T CA 0.858 63.040 62.100 0.136 0.000 1.028 104 T CB -0.415 68.653 68.868 0.333 0.000 0.976 104 T HN 0.467 nan 8.240 nan 0.000 0.535 105 T N -0.355 114.141 114.554 -0.097 0.000 2.985 105 T HA 0.293 4.644 4.350 0.001 0.000 0.254 105 T C 1.138 175.662 174.700 -0.294 0.000 1.021 105 T CA -0.291 61.704 62.100 -0.175 0.000 0.957 105 T CB -0.552 68.215 68.868 -0.168 0.000 1.047 105 T HN 0.650 nan 8.240 nan 0.000 0.511 106 I N 0.027 120.423 120.570 -0.290 0.000 3.637 106 I HA 0.571 4.742 4.170 0.001 0.000 0.342 106 I C -0.700 175.186 176.117 -0.384 0.000 1.545 106 I CA -0.976 60.030 61.300 -0.489 0.000 1.126 106 I CB 0.459 38.332 38.000 -0.212 0.000 1.375 106 I HN -0.190 nan 8.210 nan 0.000 0.467 107 V N 2.322 122.053 119.914 -0.304 0.000 2.455 107 V HA 0.152 4.273 4.120 0.001 0.000 0.273 107 V C 0.428 176.435 176.094 -0.145 0.000 1.045 107 V CA -0.176 62.036 62.300 -0.146 0.000 0.976 107 V CB 0.926 32.691 31.823 -0.097 0.000 0.993 107 V HN 0.459 nan 8.190 nan 0.000 0.475 108 K N 7.600 128.018 120.400 0.030 0.000 2.316 108 K HA 0.445 4.766 4.320 0.001 0.000 0.267 108 K C -2.650 173.992 176.600 0.070 0.000 1.025 108 K CA -1.842 54.458 56.287 0.023 0.000 0.896 108 K CB 1.561 34.036 32.500 -0.041 0.000 1.124 108 K HN 0.364 nan 8.250 nan 0.000 0.451 109 P HA 0.007 nan 4.420 nan 0.000 0.274 109 P C -0.989 176.452 177.300 0.235 0.000 1.260 109 P CA -0.239 62.923 63.100 0.103 0.000 0.793 109 P CB 0.540 32.091 31.700 -0.249 0.000 1.048 110 E N -0.105 120.386 120.200 0.484 0.000 2.313 110 E HA 0.441 4.792 4.350 0.001 0.000 0.272 110 E C -0.085 176.677 176.600 0.270 0.000 1.038 110 E CA -0.813 55.771 56.400 0.306 0.000 0.863 110 E CB 0.674 30.533 29.700 0.266 0.000 1.060 110 E HN 0.413 nan 8.360 nan 0.000 0.402 111 A N 3.992 126.931 122.820 0.198 0.000 2.448 111 A HA 0.252 4.573 4.320 0.001 0.000 0.239 111 A C -2.137 175.612 177.584 0.274 0.000 1.080 111 A CA -0.894 51.253 52.037 0.183 0.000 0.779 111 A CB -0.260 18.828 19.000 0.147 0.000 1.026 111 A HN 0.359 nan 8.150 nan 0.000 0.499 112 P HA 0.558 nan 4.420 nan 0.000 0.276 112 P C -0.711 176.761 177.300 0.287 0.000 1.252 112 P CA -0.029 63.192 63.100 0.203 0.000 0.802 112 P CB 0.493 32.209 31.700 0.027 0.000 1.035 113 F N -2.680 117.364 119.950 0.157 0.000 2.824 113 F HA 0.553 5.081 4.527 0.001 0.000 0.330 113 F C -0.364 175.521 175.800 0.140 0.000 1.175 113 F CA -1.289 56.791 58.000 0.132 0.000 0.974 113 F CB -0.214 38.852 39.000 0.109 0.000 1.430 113 F HN 0.171 nan 8.300 nan 0.000 0.507 114 D N 0.762 121.341 120.400 0.298 0.000 2.751 114 D HA -0.172 4.469 4.640 0.001 0.000 0.233 114 D C -0.485 175.846 176.300 0.051 0.000 1.149 114 D CA 0.806 54.900 54.000 0.156 0.000 0.682 114 D CB -0.924 39.928 40.800 0.086 0.000 1.068 114 D HN 0.617 nan 8.370 nan 0.000 0.429 115 L N -0.022 121.251 121.223 0.083 0.000 2.467 115 L HA 0.517 4.858 4.340 0.001 0.000 0.270 115 L C 0.277 177.037 176.870 -0.185 0.000 1.205 115 L CA 0.476 55.327 54.840 0.018 0.000 0.828 115 L CB 1.354 43.435 42.059 0.038 0.000 1.101 115 L HN 0.092 nan 8.230 nan 0.000 0.479 116 S N 2.721 118.189 115.700 -0.387 0.000 2.578 116 S HA 0.607 5.078 4.470 0.001 0.000 0.285 116 S C -1.696 172.515 174.600 -0.647 0.000 1.126 116 S CA -0.658 57.046 58.200 -0.828 0.000 0.878 116 S CB 0.710 63.673 63.200 -0.395 0.000 1.091 116 S HN 0.539 nan 8.310 nan 0.000 0.450 117 V N 3.689 123.106 119.914 -0.829 0.000 2.555 117 V HA 0.764 4.885 4.120 0.001 0.000 0.302 117 V C -0.456 175.541 176.094 -0.162 0.000 1.038 117 V CA -0.582 61.443 62.300 -0.459 0.000 0.887 117 V CB 1.709 33.059 31.823 -0.788 0.000 0.991 117 V HN 0.749 nan 8.190 nan 0.000 0.434 118 V N 4.027 123.919 119.914 -0.035 0.000 2.656 118 V HA 0.442 4.563 4.120 0.001 0.000 0.307 118 V C -1.254 174.958 176.094 0.197 0.000 1.051 118 V CA -0.811 61.537 62.300 0.081 0.000 0.893 118 V CB 2.016 33.849 31.823 0.018 0.000 0.999 118 V HN 0.759 nan 8.190 nan 0.000 0.426 119 Y N 4.455 124.809 120.300 0.089 0.000 2.341 119 Y HA 0.753 5.303 4.550 0.001 0.000 0.337 119 Y C -0.105 175.750 175.900 -0.076 0.000 1.014 119 Y CA -1.317 56.775 58.100 -0.013 0.000 1.111 119 Y CB 1.349 39.873 38.460 0.107 0.000 1.194 119 Y HN 0.638 nan 8.280 nan 0.000 0.462 120 R N 3.964 124.052 120.500 -0.688 0.000 2.288 120 R HA 0.394 4.734 4.340 0.001 0.000 0.326 120 R C 0.680 176.434 176.300 -0.911 0.000 0.959 120 R CA 0.516 56.265 56.100 -0.584 0.000 0.834 120 R CB 0.413 30.517 30.300 -0.327 0.000 1.157 120 R HN 0.916 nan 8.270 nan 0.000 0.470 121 E N 2.725 122.492 120.200 -0.720 0.000 2.338 121 E HA -0.066 4.285 4.350 0.001 0.000 0.197 121 E C 1.398 177.817 176.600 -0.303 0.000 1.007 121 E CA 1.342 57.431 56.400 -0.520 0.000 0.849 121 E CB -0.412 29.152 29.700 -0.226 0.000 0.774 121 E HN 0.835 nan 8.360 nan 0.000 0.506 122 G N 0.243 108.883 108.800 -0.266 0.000 2.424 122 G HA2 0.122 4.083 3.960 0.001 0.000 0.214 122 G HA3 0.122 4.083 3.960 0.001 0.000 0.214 122 G C 1.870 176.675 174.900 -0.158 0.000 1.202 122 G CA 1.279 46.279 45.100 -0.168 0.000 0.793 122 G HN 0.965 nan 8.290 nan 0.000 0.534 123 A N -0.208 122.499 122.820 -0.189 0.000 2.275 123 A HA 0.327 4.648 4.320 0.001 0.000 0.212 123 A C 0.893 178.386 177.584 -0.151 0.000 1.201 123 A CA 0.538 52.489 52.037 -0.144 0.000 0.843 123 A CB -0.285 18.642 19.000 -0.121 0.000 0.873 123 A HN 0.394 nan 8.150 nan 0.000 0.492 124 N N 0.935 119.497 118.700 -0.231 0.000 2.696 124 N HA -0.157 4.583 4.740 0.001 0.000 0.256 124 N C -1.018 174.432 175.510 -0.100 0.000 1.031 124 N CA 1.429 54.392 53.050 -0.145 0.000 0.730 124 N CB -0.992 37.474 38.487 -0.035 0.000 0.894 124 N HN 0.876 nan 8.380 nan 0.000 0.544 125 D N -1.609 118.669 120.400 -0.204 0.000 2.664 125 D HA 0.662 5.302 4.640 0.001 0.000 0.292 125 D C -1.110 174.997 176.300 -0.322 0.000 1.214 125 D CA -0.634 53.253 54.000 -0.188 0.000 0.932 125 D CB 0.397 41.147 40.800 -0.082 0.000 1.420 125 D HN -0.055 nan 8.370 nan 0.000 0.471 126 F N -0.085 119.920 119.950 0.093 0.000 2.499 126 F HA 0.455 4.982 4.527 0.001 0.000 0.333 126 F C -0.295 175.458 175.800 -0.079 0.000 1.138 126 F CA -1.058 56.949 58.000 0.012 0.000 0.945 126 F CB 2.335 41.267 39.000 -0.113 0.000 1.181 126 F HN 0.091 nan 8.300 nan 0.000 0.435 127 V N 4.969 124.925 119.914 0.070 0.000 2.368 127 V HA 0.298 4.419 4.120 0.001 0.000 0.266 127 V C -0.245 175.817 176.094 -0.053 0.000 1.045 127 V CA -0.781 61.517 62.300 -0.003 0.000 0.899 127 V CB 0.958 32.765 31.823 -0.026 0.000 1.006 127 V HN 0.498 nan 8.190 nan 0.000 0.470 128 V N 3.423 123.312 119.914 -0.042 0.000 2.406 128 V HA 0.738 4.858 4.120 0.001 0.000 0.272 128 V C 0.375 176.481 176.094 0.020 0.000 1.043 128 V CA -0.254 62.019 62.300 -0.045 0.000 0.915 128 V CB 0.853 32.678 31.823 0.003 0.000 0.988 128 V HN 0.924 nan 8.190 nan 0.000 0.466 129 T N 2.446 116.991 114.554 -0.015 0.000 2.906 129 T HA 0.917 5.268 4.350 0.001 0.000 0.295 129 T C -0.889 173.823 174.700 0.019 0.000 1.061 129 T CA -0.614 61.438 62.100 -0.080 0.000 1.000 129 T CB 2.219 71.000 68.868 -0.145 0.000 1.103 129 T HN 1.086 nan 8.240 nan 0.000 0.486 130 F N -0.642 119.191 119.950 -0.195 0.000 2.779 130 F HA 0.787 5.315 4.527 0.001 0.000 0.316 130 F C -1.303 174.285 175.800 -0.353 0.000 1.164 130 F CA -1.239 56.607 58.000 -0.258 0.000 0.924 130 F CB 0.877 39.737 39.000 -0.233 0.000 1.348 130 F HN 0.693 nan 8.300 nan 0.000 0.467 131 N N -0.639 117.798 118.700 -0.437 0.000 2.380 131 N HA 0.657 5.398 4.740 0.001 0.000 0.290 131 N C -1.812 173.301 175.510 -0.662 0.000 1.236 131 N CA -0.162 52.468 53.050 -0.699 0.000 0.780 131 N CB 2.519 40.419 38.487 -0.978 0.000 1.438 131 N HN 0.913 nan 8.380 nan 0.000 0.491 132 T N -0.653 113.747 114.554 -0.257 0.000 2.952 132 T HA 0.280 4.631 4.350 0.001 0.000 0.305 132 T C 0.731 175.624 174.700 0.322 0.000 1.064 132 T CA -0.452 61.741 62.100 0.156 0.000 1.008 132 T CB 0.436 69.463 68.868 0.265 0.000 1.078 132 T HN 0.477 nan 8.240 nan 0.000 0.459 133 S N 2.807 118.784 115.700 0.462 0.000 2.607 133 S HA -0.015 4.456 4.470 0.001 0.000 0.224 133 S C 1.320 175.990 174.600 0.117 0.000 0.969 133 S CA 0.317 58.678 58.200 0.268 0.000 0.927 133 S CB -0.453 62.840 63.200 0.156 0.000 0.772 133 S HN 0.824 nan 8.310 nan 0.000 0.533 134 H N 1.041 120.206 119.070 0.158 0.000 2.524 134 H HA 0.198 4.755 4.556 0.001 0.000 0.282 134 H C 1.744 177.120 175.328 0.081 0.000 1.016 134 H CA 1.029 57.142 56.048 0.109 0.000 1.270 134 H CB 0.028 29.858 29.762 0.114 0.000 1.394 134 H HN 0.426 nan 8.280 nan 0.000 0.568 135 L N 0.439 121.775 121.223 0.187 0.000 2.093 135 L HA -0.184 4.157 4.340 0.001 0.000 0.208 135 L C 1.441 178.351 176.870 0.066 0.000 1.085 135 L CA 1.193 56.099 54.840 0.110 0.000 0.755 135 L CB -0.114 41.994 42.059 0.082 0.000 0.904 135 L HN 0.201 nan 8.230 nan 0.000 0.435 136 Q N -0.320 119.516 119.800 0.061 0.000 2.282 136 Q HA 0.119 4.459 4.340 0.001 0.000 0.205 136 Q C -0.097 175.909 176.000 0.009 0.000 0.915 136 Q CA 0.285 56.106 55.803 0.030 0.000 0.949 136 Q CB 0.046 28.803 28.738 0.031 0.000 1.035 136 Q HN 0.329 nan 8.270 nan 0.000 0.484 137 K N -0.090 120.318 120.400 0.014 0.000 2.148 137 K HA 0.308 4.628 4.320 0.001 0.000 0.239 137 K C 0.368 176.944 176.600 -0.040 0.000 1.018 137 K CA -0.574 55.707 56.287 -0.009 0.000 0.923 137 K CB 0.711 33.211 32.500 -0.000 0.000 1.117 137 K HN -0.244 nan 8.250 nan 0.000 0.477 138 K N -0.366 119.971 120.400 -0.105 0.000 2.365 138 K HA 0.119 4.440 4.320 0.001 0.000 0.195 138 K C 0.987 177.389 176.600 -0.330 0.000 1.079 138 K CA 0.852 56.989 56.287 -0.250 0.000 0.979 138 K CB 0.241 32.502 32.500 -0.398 0.000 0.929 138 K HN 0.409 nan 8.250 nan 0.000 0.523 139 Y N -0.426 119.853 120.300 -0.035 0.000 2.435 139 Y HA 0.149 4.700 4.550 0.001 0.000 0.251 139 Y C 0.797 176.526 175.900 -0.285 0.000 1.077 139 Y CA -0.155 57.857 58.100 -0.147 0.000 1.243 139 Y CB -0.185 38.065 38.460 -0.350 0.000 1.107 139 Y HN -0.445 nan 8.280 nan 0.000 0.496 140 V N 3.273 123.034 119.914 -0.255 0.000 2.054 140 V HA 0.008 4.128 4.120 0.001 0.000 0.243 140 V C 0.668 176.839 176.094 0.129 0.000 1.480 140 V CA 0.331 62.533 62.300 -0.163 0.000 1.440 140 V CB -0.887 30.856 31.823 -0.133 0.000 1.489 140 V HN 0.417 nan 8.190 nan 0.000 0.502 141 K N 1.484 121.955 120.400 0.118 0.000 2.078 141 K HA 0.116 4.437 4.320 0.001 0.000 0.203 141 K C 0.669 177.315 176.600 0.075 0.000 1.043 141 K CA 0.544 56.895 56.287 0.106 0.000 0.960 141 K CB 0.195 32.728 32.500 0.056 0.000 0.761 141 K HN 0.400 nan 8.250 nan 0.000 0.448 142 V N 3.752 123.697 119.914 0.053 0.000 2.479 142 V HA 0.090 4.210 4.120 0.001 0.000 0.281 142 V C 0.080 176.158 176.094 -0.026 0.000 1.031 142 V CA 0.358 62.661 62.300 0.005 0.000 1.038 142 V CB 0.183 31.998 31.823 -0.013 0.000 0.981 142 V HN 0.171 nan 8.190 nan 0.000 0.478 143 L N 4.794 125.944 121.223 -0.123 0.000 2.257 143 L HA 0.677 5.018 4.340 0.001 0.000 0.257 143 L C -0.349 176.308 176.870 -0.355 0.000 1.033 143 L CA -0.774 53.919 54.840 -0.246 0.000 0.835 143 L CB 2.208 44.095 42.059 -0.287 0.000 1.398 143 L HN 0.430 nan 8.230 nan 0.000 0.429 144 M N 1.628 121.023 119.600 -0.343 0.000 2.053 144 M HA 0.352 4.833 4.480 0.001 0.000 0.297 144 M C -1.140 175.089 176.300 -0.117 0.000 0.921 144 M CA -0.466 54.692 55.300 -0.237 0.000 0.918 144 M CB 1.022 33.533 32.600 -0.148 0.000 1.499 144 M HN 0.524 nan 8.290 nan 0.000 0.422 145 H N 1.698 120.868 119.070 0.167 0.000 2.505 145 H HA 0.370 4.927 4.556 0.001 0.000 0.355 145 H C -0.762 174.706 175.328 0.234 0.000 1.179 145 H CA -0.170 56.007 56.048 0.215 0.000 1.343 145 H CB 1.131 31.068 29.762 0.292 0.000 1.501 145 H HN 0.447 nan 8.280 nan 0.000 0.569 146 D N 1.652 122.237 120.400 0.309 0.000 2.358 146 D HA 0.187 4.828 4.640 0.001 0.000 0.253 146 D C -1.113 175.284 176.300 0.162 0.000 1.288 146 D CA -0.479 53.633 54.000 0.186 0.000 0.950 146 D CB 0.626 41.393 40.800 -0.054 0.000 1.197 146 D HN 0.112 nan 8.370 nan 0.000 0.550 147 V N 2.559 122.580 119.914 0.178 0.000 2.488 147 V HA 0.695 4.815 4.120 0.001 0.000 0.277 147 V C 0.616 176.858 176.094 0.248 0.000 1.046 147 V CA -0.263 62.142 62.300 0.175 0.000 0.986 147 V CB 0.748 32.675 31.823 0.174 0.000 0.989 147 V HN 0.735 nan 8.190 nan 0.000 0.475 148 A N 5.855 128.806 122.820 0.217 0.000 2.365 148 A HA 0.955 5.276 4.320 0.001 0.000 0.318 148 A C -1.161 176.633 177.584 0.349 0.000 1.091 148 A CA -0.589 51.495 52.037 0.078 0.000 0.763 148 A CB 1.453 20.343 19.000 -0.182 0.000 1.248 148 A HN 1.115 nan 8.150 nan 0.000 0.442 149 Y N -0.268 120.264 120.300 0.386 0.000 2.442 149 Y HA 0.754 5.305 4.550 0.001 0.000 0.330 149 Y C -0.484 175.416 175.900 0.001 0.000 1.100 149 Y CA -1.159 57.142 58.100 0.335 0.000 1.034 149 Y CB 1.080 39.644 38.460 0.173 0.000 1.285 149 Y HN 0.929 nan 8.280 nan 0.000 0.440 150 R N 1.839 122.070 120.500 -0.448 0.000 2.919 150 R HA 0.672 5.012 4.340 0.001 0.000 0.260 150 R C -1.275 174.727 176.300 -0.497 0.000 1.067 150 R CA -1.093 54.573 56.100 -0.723 0.000 1.003 150 R CB 2.092 31.404 30.300 -1.648 0.000 1.192 150 R HN 0.819 nan 8.270 nan 0.000 0.488 151 Q N 0.170 119.610 119.800 -0.600 0.000 2.215 151 Q HA 0.075 4.416 4.340 0.001 0.000 0.256 151 Q C 0.296 175.979 176.000 -0.528 0.000 0.972 151 Q CA -0.463 54.855 55.803 -0.808 0.000 0.889 151 Q CB 1.918 30.194 28.738 -0.770 0.000 1.281 151 Q HN 0.857 nan 8.270 nan 0.000 0.456 152 E N 2.329 122.252 120.200 -0.462 0.000 2.058 152 E HA -0.286 4.065 4.350 0.001 0.000 0.194 152 E C 1.527 177.979 176.600 -0.247 0.000 0.997 152 E CA 1.651 57.877 56.400 -0.291 0.000 0.801 152 E CB 0.152 29.709 29.700 -0.238 0.000 0.746 152 E HN 0.573 nan 8.360 nan 0.000 0.450 153 K N 0.768 121.015 120.400 -0.254 0.000 2.020 153 K HA -0.123 4.197 4.320 0.001 0.000 0.212 153 K C 0.199 176.688 176.600 -0.186 0.000 1.050 153 K CA 1.781 57.953 56.287 -0.192 0.000 0.929 153 K CB -0.226 32.167 32.500 -0.179 0.000 0.714 153 K HN 0.071 nan 8.250 nan 0.000 0.443 154 D N -0.149 120.113 120.400 -0.230 0.000 2.377 154 D HA 0.044 4.685 4.640 0.001 0.000 0.245 154 D C 0.913 177.066 176.300 -0.244 0.000 1.196 154 D CA -0.404 53.464 54.000 -0.219 0.000 0.962 154 D CB 1.361 42.014 40.800 -0.245 0.000 1.127 154 D HN 0.300 nan 8.370 nan 0.000 0.471 155 E N -0.388 119.686 120.200 -0.210 0.000 2.756 155 E HA 0.046 4.396 4.350 0.001 0.000 0.192 155 E C 1.103 177.591 176.600 -0.186 0.000 1.022 155 E CA 0.154 56.443 56.400 -0.185 0.000 1.224 155 E CB -0.187 29.453 29.700 -0.100 0.000 1.252 155 E HN 0.298 nan 8.360 nan 0.000 0.494 156 N N 0.678 119.317 118.700 -0.102 0.000 2.238 156 N HA 0.037 4.778 4.740 0.001 0.000 0.222 156 N C -0.628 174.887 175.510 0.008 0.000 1.133 156 N CA 0.195 53.252 53.050 0.013 0.000 0.854 156 N CB 0.271 38.793 38.487 0.059 0.000 1.041 156 N HN -0.034 nan 8.380 nan 0.000 0.510 157 K N 0.649 120.945 120.400 -0.173 0.000 2.300 157 K HA 0.341 4.661 4.320 0.001 0.000 0.264 157 K C -1.172 175.250 176.600 -0.297 0.000 1.083 157 K CA -0.514 55.684 56.287 -0.147 0.000 0.958 157 K CB -0.635 31.781 32.500 -0.139 0.000 1.318 157 K HN 0.249 nan 8.250 nan 0.000 0.448 158 W N 0.552 121.726 121.300 -0.209 0.000 2.578 158 W HA 0.576 5.237 4.660 0.001 0.000 0.353 158 W C 0.628 176.843 176.519 -0.506 0.000 1.088 158 W CA -0.347 56.775 57.345 -0.371 0.000 1.235 158 W CB 2.207 31.388 29.460 -0.464 0.000 1.362 158 W HN 0.593 nan 8.180 nan 0.000 0.592 159 T N -1.231 113.052 114.554 -0.452 0.000 2.890 159 T HA 0.408 4.759 4.350 0.001 0.000 0.295 159 T C -0.796 173.531 174.700 -0.621 0.000 0.993 159 T CA -0.867 60.921 62.100 -0.519 0.000 0.979 159 T CB 0.504 69.077 68.868 -0.492 0.000 0.967 159 T HN 0.369 nan 8.240 nan 0.000 0.441 160 H N 1.772 120.787 119.070 -0.093 0.000 2.482 160 H HA 0.623 5.180 4.556 0.001 0.000 0.344 160 H C -0.456 174.890 175.328 0.030 0.000 1.151 160 H CA -0.733 55.304 56.048 -0.019 0.000 1.300 160 H CB 1.871 31.635 29.762 0.003 0.000 1.494 160 H HN 0.471 nan 8.280 nan 0.000 0.542 161 V N 2.838 122.881 119.914 0.215 0.000 2.488 161 V HA 0.060 4.181 4.120 0.001 0.000 0.293 161 V C -0.296 175.922 176.094 0.206 0.000 1.027 161 V CA -1.027 61.391 62.300 0.197 0.000 0.862 161 V CB 1.310 33.266 31.823 0.221 0.000 1.008 161 V HN 0.648 nan 8.190 nan 0.000 0.428 162 N N 4.097 122.908 118.700 0.185 0.000 2.482 162 N HA 0.436 5.176 4.740 0.001 0.000 0.242 162 N C -0.399 175.219 175.510 0.180 0.000 1.100 162 N CA -0.158 53.007 53.050 0.192 0.000 0.946 162 N CB 0.970 39.558 38.487 0.168 0.000 1.227 162 N HN 0.611 nan 8.380 nan 0.000 0.508 163 L N 0.833 122.192 121.223 0.226 0.000 2.569 163 L HA 0.507 4.848 4.340 0.001 0.000 0.247 163 L C 0.917 177.899 176.870 0.187 0.000 1.135 163 L CA 0.410 55.386 54.840 0.228 0.000 0.812 163 L CB 1.133 43.384 42.059 0.320 0.000 1.431 163 L HN 0.367 nan 8.230 nan 0.000 0.499 164 S N -1.538 114.261 115.700 0.166 0.000 2.820 164 S HA 0.213 4.684 4.470 0.001 0.000 0.265 164 S C -0.312 174.355 174.600 0.112 0.000 1.043 164 S CA 0.196 58.436 58.200 0.068 0.000 1.245 164 S CB 0.129 63.349 63.200 0.034 0.000 1.187 164 S HN 0.831 nan 8.310 nan 0.000 0.673 165 S N 0.559 116.384 115.700 0.208 0.000 2.740 165 S HA 0.489 4.960 4.470 0.001 0.000 0.300 165 S C 0.435 175.079 174.600 0.073 0.000 1.147 165 S CA -0.100 58.177 58.200 0.128 0.000 0.871 165 S CB 1.168 64.386 63.200 0.030 0.000 1.173 165 S HN 0.120 nan 8.310 nan 0.000 0.510 166 T N -1.879 112.519 114.554 -0.261 0.000 3.244 166 T HA 0.375 4.726 4.350 0.001 0.000 0.254 166 T C -0.039 174.185 174.700 -0.794 0.000 1.024 166 T CA -0.310 61.219 62.100 -0.952 0.000 0.920 166 T CB -0.772 67.598 68.868 -0.829 0.000 1.042 166 T HN 0.660 nan 8.240 nan 0.000 0.572 167 K N 0.626 120.839 120.400 -0.311 0.000 2.535 167 K HA 0.625 4.946 4.320 0.001 0.000 0.250 167 K C -1.987 174.617 176.600 0.007 0.000 0.948 167 K CA -0.983 55.217 56.287 -0.144 0.000 0.796 167 K CB 1.936 34.362 32.500 -0.123 0.000 1.216 167 K HN 0.145 nan 8.250 nan 0.000 0.432 168 L N 1.740 123.000 121.223 0.062 0.000 2.327 168 L HA 0.676 5.016 4.340 0.001 0.000 0.258 168 L C -1.402 175.501 176.870 0.055 0.000 1.024 168 L CA -0.040 54.857 54.840 0.095 0.000 0.825 168 L CB 2.699 44.858 42.059 0.168 0.000 1.386 168 L HN 0.664 nan 8.230 nan 0.000 0.417 169 T N 3.170 117.759 114.554 0.059 0.000 2.916 169 T HA 0.648 4.999 4.350 0.001 0.000 0.298 169 T C -1.275 173.462 174.700 0.061 0.000 1.031 169 T CA -0.366 61.761 62.100 0.045 0.000 0.993 169 T CB 1.287 70.171 68.868 0.026 0.000 1.045 169 T HN 0.458 nan 8.240 nan 0.000 0.454 170 L N 3.966 125.233 121.223 0.074 0.000 2.376 170 L HA 0.562 4.903 4.340 0.001 0.000 0.275 170 L C -0.171 176.774 176.870 0.126 0.000 0.987 170 L CA -1.191 53.701 54.840 0.086 0.000 0.828 170 L CB 1.659 43.728 42.059 0.016 0.000 1.249 170 L HN 0.557 nan 8.230 nan 0.000 0.409 171 L N 0.351 121.627 121.223 0.089 0.000 2.410 171 L HA 0.261 4.602 4.340 0.001 0.000 0.273 171 L C 1.313 178.246 176.870 0.104 0.000 1.152 171 L CA -0.418 54.461 54.840 0.065 0.000 0.855 171 L CB 0.472 42.560 42.059 0.047 0.000 1.129 171 L HN 0.696 nan 8.230 nan 0.000 0.463 172 Q N 3.086 122.923 119.800 0.062 0.000 2.007 172 Q HA -0.314 4.027 4.340 0.001 0.000 0.214 172 Q C 1.881 177.961 176.000 0.132 0.000 1.031 172 Q CA 3.220 59.087 55.803 0.107 0.000 0.886 172 Q CB -0.169 28.605 28.738 0.060 0.000 0.992 172 Q HN 0.934 nan 8.270 nan 0.000 0.415 173 R N 1.457 122.009 120.500 0.087 0.000 3.457 173 R HA -0.044 4.297 4.340 0.001 0.000 0.218 173 R C 1.368 177.716 176.300 0.079 0.000 1.833 173 R CA 1.351 57.498 56.100 0.077 0.000 1.554 173 R CB -0.669 29.666 30.300 0.057 0.000 1.143 173 R HN 0.088 nan 8.270 nan 0.000 0.557 174 K N -0.635 119.821 120.400 0.093 0.000 2.412 174 K HA 0.252 4.572 4.320 0.001 0.000 0.202 174 K C -0.578 176.078 176.600 0.094 0.000 1.102 174 K CA 0.423 56.763 56.287 0.089 0.000 1.027 174 K CB 0.435 32.989 32.500 0.090 0.000 0.931 174 K HN 0.434 nan 8.250 nan 0.000 0.557 175 L N -0.950 120.327 121.223 0.090 0.000 2.505 175 L HA 0.529 4.869 4.340 0.001 0.000 0.259 175 L C -0.912 176.056 176.870 0.163 0.000 0.952 175 L CA -1.217 53.692 54.840 0.114 0.000 0.840 175 L CB 0.999 42.998 42.059 -0.101 0.000 1.358 175 L HN -0.240 nan 8.230 nan 0.000 0.409 176 Q N 0.687 120.611 119.800 0.207 0.000 2.542 176 Q HA 0.022 4.363 4.340 0.001 0.000 0.381 176 Q C -2.267 173.809 176.000 0.126 0.000 1.243 176 Q CA 0.141 56.028 55.803 0.140 0.000 1.098 176 Q CB -0.304 28.486 28.738 0.087 0.000 1.200 176 Q HN 0.522 nan 8.270 nan 0.000 0.444 177 P HA 0.310 nan 4.420 nan 0.000 0.287 177 P C -0.522 176.791 177.300 0.022 0.000 1.279 177 P CA 0.247 63.382 63.100 0.058 0.000 0.867 177 P CB 1.292 33.021 31.700 0.049 0.000 1.127 178 A N -0.081 122.746 122.820 0.012 0.000 3.408 178 A HA -0.134 4.186 4.320 0.001 0.000 0.269 178 A C 0.831 178.384 177.584 -0.052 0.000 1.124 178 A CA 1.304 53.332 52.037 -0.015 0.000 0.999 178 A CB -2.473 16.518 19.000 -0.015 0.000 1.067 178 A HN 0.771 nan 8.150 nan 0.000 0.815 179 A N -0.700 122.087 122.820 -0.055 0.000 2.316 179 A HA 0.694 5.014 4.320 0.001 0.000 0.284 179 A C 0.198 177.664 177.584 -0.195 0.000 1.115 179 A CA 0.467 52.417 52.037 -0.144 0.000 0.812 179 A CB 0.366 19.276 19.000 -0.150 0.000 1.064 179 A HN 1.398 nan 8.150 nan 0.000 0.489 180 M N 2.477 121.898 119.600 -0.297 0.000 2.180 180 M HA 0.539 5.019 4.480 0.001 0.000 0.350 180 M C -1.968 174.046 176.300 -0.477 0.000 1.125 180 M CA -0.236 54.878 55.300 -0.310 0.000 1.031 180 M CB 0.589 33.067 32.600 -0.203 0.000 1.623 180 M HN 0.709 nan 8.290 nan 0.000 0.451 181 Y N 2.341 122.218 120.300 -0.705 0.000 2.468 181 Y HA 0.383 4.934 4.550 0.001 0.000 0.342 181 Y C -0.281 175.282 175.900 -0.561 0.000 1.021 181 Y CA -0.478 57.192 58.100 -0.717 0.000 1.079 181 Y CB 1.668 39.525 38.460 -1.006 0.000 1.226 181 Y HN 0.561 nan 8.280 nan 0.000 0.460 182 E N 4.052 124.130 120.200 -0.202 0.000 2.151 182 E HA 0.501 4.852 4.350 0.001 0.000 0.275 182 E C -1.594 175.037 176.600 0.052 0.000 0.936 182 E CA -0.512 55.680 56.400 -0.348 0.000 0.777 182 E CB 1.306 30.740 29.700 -0.443 0.000 1.108 182 E HN 0.666 nan 8.360 nan 0.000 0.401 183 I N 4.179 124.817 120.570 0.114 0.000 2.647 183 I HA 0.446 4.617 4.170 0.001 0.000 0.295 183 I C -1.339 174.860 176.117 0.137 0.000 1.078 183 I CA -0.542 60.921 61.300 0.273 0.000 1.048 183 I CB 1.370 39.561 38.000 0.319 0.000 1.239 183 I HN 0.563 nan 8.210 nan 0.000 0.421 184 K N 5.594 126.043 120.400 0.082 0.000 2.555 184 K HA 0.799 5.120 4.320 0.001 0.000 0.279 184 K C -2.108 174.537 176.600 0.074 0.000 0.986 184 K CA -0.812 55.473 56.287 -0.003 0.000 0.880 184 K CB 2.375 34.749 32.500 -0.209 0.000 1.474 184 K HN 0.320 nan 8.250 nan 0.000 0.433 185 V N -0.071 119.924 119.914 0.136 0.000 3.007 185 V HA 0.684 4.804 4.120 0.001 0.000 0.311 185 V C -0.868 175.292 176.094 0.110 0.000 1.120 185 V CA -1.064 61.258 62.300 0.036 0.000 0.980 185 V CB 1.740 33.232 31.823 -0.551 0.000 1.033 185 V HN 1.016 nan 8.190 nan 0.000 0.429 186 R N 0.621 121.074 120.500 -0.079 0.000 2.764 186 R HA 0.897 5.237 4.340 0.001 0.000 0.270 186 R C -1.243 175.127 176.300 0.116 0.000 1.014 186 R CA -0.647 55.340 56.100 -0.188 0.000 0.904 186 R CB 2.089 31.887 30.300 -0.838 0.000 1.236 186 R HN 0.569 nan 8.270 nan 0.000 0.466 187 S N 0.371 116.196 115.700 0.208 0.000 2.632 187 S HA 0.711 5.181 4.470 0.001 0.000 0.289 187 S C -1.095 173.518 174.600 0.022 0.000 1.115 187 S CA -0.837 57.507 58.200 0.240 0.000 0.889 187 S CB 1.630 64.962 63.200 0.219 0.000 1.116 187 S HN 0.600 nan 8.310 nan 0.000 0.486 188 I N 1.232 121.654 120.570 -0.246 0.000 2.827 188 I HA 0.428 4.599 4.170 0.001 0.000 0.298 188 I C -2.955 172.941 176.117 -0.367 0.000 1.235 188 I CA -2.717 58.280 61.300 -0.506 0.000 1.021 188 I CB 2.629 39.917 38.000 -1.188 0.000 1.259 188 I HN 0.353 nan 8.210 nan 0.000 0.427 189 P HA 0.130 nan 4.420 nan 0.000 0.265 189 P C -1.368 175.845 177.300 -0.144 0.000 1.222 189 P CA 0.290 63.291 63.100 -0.166 0.000 0.767 189 P CB 0.265 31.904 31.700 -0.101 0.000 0.801 190 D N 2.912 123.269 120.400 -0.071 0.000 2.795 190 D HA 0.156 4.797 4.640 0.001 0.000 0.335 190 D C -0.016 176.345 176.300 0.102 0.000 1.262 190 D CA -0.115 53.859 54.000 -0.043 0.000 0.885 190 D CB -0.320 40.429 40.800 -0.084 0.000 1.047 190 D HN 0.415 nan 8.370 nan 0.000 0.500 191 H N -0.129 118.939 119.070 -0.004 0.000 5.349 191 H HA -0.096 4.461 4.556 0.001 0.000 0.088 191 H C -0.405 174.922 175.328 -0.001 0.000 1.319 191 H CA -0.086 55.977 56.048 0.024 0.000 0.325 191 H CB -0.167 29.648 29.762 0.088 0.000 1.671 191 H HN 0.078 nan 8.280 nan 0.000 0.098 192 Y N 1.808 122.037 120.300 -0.118 0.000 2.269 192 Y HA 0.254 4.804 4.550 0.001 0.000 0.294 192 Y C 0.167 175.833 175.900 -0.389 0.000 1.120 192 Y CA 0.650 58.525 58.100 -0.375 0.000 1.159 192 Y CB 0.000 38.186 38.460 -0.458 0.000 1.024 192 Y HN 0.043 nan 8.280 nan 0.000 0.532 193 F N 1.219 121.301 119.950 0.220 0.000 2.382 193 F HA 0.426 4.954 4.527 0.001 0.000 0.331 193 F C 0.356 176.086 175.800 -0.116 0.000 1.121 193 F CA -0.536 57.497 58.000 0.055 0.000 1.183 193 F CB 0.735 39.805 39.000 0.118 0.000 1.207 193 F HN -0.466 nan 8.300 nan 0.000 0.555 194 K N 0.066 120.449 120.400 -0.028 0.000 2.352 194 K HA 0.970 5.291 4.320 0.001 0.000 0.240 194 K C 0.036 176.486 176.600 -0.250 0.000 1.017 194 K CA -0.662 55.526 56.287 -0.164 0.000 0.851 194 K CB 1.813 34.186 32.500 -0.211 0.000 1.261 194 K HN 1.126 nan 8.250 nan 0.000 0.451 195 G N -0.418 108.156 108.800 -0.378 0.000 2.336 195 G HA2 0.399 4.360 3.960 0.001 0.000 0.286 195 G HA3 0.399 4.360 3.960 0.001 0.000 0.286 195 G C -1.678 172.855 174.900 -0.613 0.000 1.269 195 G CA -0.804 43.905 45.100 -0.651 0.000 0.873 195 G HN 0.362 nan 8.290 nan 0.000 0.494 196 F N -0.792 119.051 119.950 -0.178 0.000 2.461 196 F HA 0.773 5.301 4.527 0.001 0.000 0.337 196 F C 0.290 175.923 175.800 -0.278 0.000 1.079 196 F CA -1.246 56.629 58.000 -0.209 0.000 1.032 196 F CB 0.433 39.362 39.000 -0.118 0.000 1.327 196 F HN 0.473 nan 8.300 nan 0.000 0.491 197 W N 0.637 121.944 121.300 0.012 0.000 2.184 197 W HA 0.444 5.104 4.660 0.001 0.000 0.338 197 W C 0.470 176.876 176.519 -0.189 0.000 1.257 197 W CA -0.275 56.977 57.345 -0.155 0.000 1.243 197 W CB 0.588 29.880 29.460 -0.280 0.000 1.122 197 W HN 0.512 nan 8.180 nan 0.000 0.585 198 S N 1.198 116.949 115.700 0.084 0.000 2.624 198 S HA 0.250 4.721 4.470 0.001 0.000 0.263 198 S C 0.172 174.696 174.600 -0.126 0.000 1.287 198 S CA -0.950 57.243 58.200 -0.012 0.000 0.990 198 S CB 0.922 64.140 63.200 0.030 0.000 0.950 198 S HN 0.452 nan 8.310 nan 0.000 0.561 199 E N -0.056 120.089 120.200 -0.091 0.000 2.416 199 E HA 0.116 4.467 4.350 0.001 0.000 0.254 199 E C -0.675 175.847 176.600 -0.129 0.000 1.241 199 E CA 0.021 56.356 56.400 -0.108 0.000 0.969 199 E CB 0.269 29.974 29.700 0.008 0.000 0.999 199 E HN 0.738 nan 8.360 nan 0.000 0.481 200 W N 0.691 121.971 121.300 -0.033 0.000 2.251 200 W HA 0.107 4.768 4.660 0.001 0.000 0.329 200 W C 0.861 177.373 176.519 -0.011 0.000 1.234 200 W CA -0.436 56.871 57.345 -0.062 0.000 1.228 200 W CB 0.596 29.981 29.460 -0.125 0.000 1.135 200 W HN 0.260 nan 8.180 nan 0.000 0.576 201 S N 3.426 119.293 115.700 0.279 0.000 2.585 201 S HA 0.365 4.836 4.470 0.001 0.000 0.273 201 S C -2.019 172.696 174.600 0.192 0.000 1.339 201 S CA -1.405 56.914 58.200 0.199 0.000 1.028 201 S CB 0.452 63.734 63.200 0.137 0.000 0.906 201 S HN 0.243 nan 8.310 nan 0.000 0.528 202 P HA 0.100 nan 4.420 nan 0.000 0.269 202 P C -0.368 177.030 177.300 0.162 0.000 1.211 202 P CA -0.181 63.019 63.100 0.168 0.000 0.781 202 P CB 0.266 32.071 31.700 0.175 0.000 0.877 203 S N 0.725 116.515 115.700 0.149 0.000 2.603 203 S HA 0.286 4.757 4.470 0.001 0.000 0.268 203 S C -0.425 174.294 174.600 0.198 0.000 1.317 203 S CA -0.029 58.227 58.200 0.094 0.000 1.012 203 S CB 0.121 63.295 63.200 -0.045 0.000 0.926 203 S HN 0.447 nan 8.310 nan 0.000 0.539 204 Y N 1.096 121.383 120.300 -0.022 0.000 2.409 204 Y HA 0.532 5.083 4.550 0.002 0.000 0.343 204 Y C -1.652 174.278 175.900 0.049 0.000 0.973 204 Y CA -0.950 57.222 58.100 0.119 0.000 1.064 204 Y CB 0.964 39.494 38.460 0.118 0.000 1.207 204 Y HN 0.599 nan 8.280 nan 0.000 0.452 205 Y N 6.666 126.921 120.300 -0.074 0.000 2.376 205 Y HA 0.539 5.090 4.550 0.002 0.000 0.340 205 Y C -0.908 175.007 175.900 0.025 0.000 0.965 205 Y CA -1.188 56.912 58.100 0.000 0.000 1.078 205 Y CB 1.228 39.631 38.460 -0.096 0.000 1.193 205 Y HN 0.500 nan 8.280 nan 0.000 0.452 206 F N 0.174 120.161 119.950 0.060 0.000 2.626 206 F HA 0.805 5.332 4.527 0.001 0.000 0.311 206 F C -1.083 174.705 175.800 -0.019 0.000 1.088 206 F CA -1.527 56.485 58.000 0.020 0.000 0.949 206 F CB 1.787 40.830 39.000 0.071 0.000 1.322 206 F HN 0.340 nan 8.300 nan 0.000 0.461 207 R N 0.906 121.393 120.500 -0.022 0.000 2.532 207 R HA 0.613 4.954 4.340 0.001 0.000 0.295 207 R C -1.129 175.140 176.300 -0.051 0.000 0.968 207 R CA -0.471 55.561 56.100 -0.113 0.000 0.916 207 R CB 1.951 32.226 30.300 -0.042 0.000 1.124 207 R HN 0.926 nan 8.270 nan 0.000 0.463 208 T N 5.700 120.204 114.554 -0.084 0.000 2.882 208 T HA 0.311 4.661 4.350 0.001 0.000 0.287 208 T C -2.308 172.413 174.700 0.035 0.000 0.992 208 T CA -1.219 60.892 62.100 0.018 0.000 1.076 208 T CB 1.574 70.467 68.868 0.042 0.000 0.961 208 T HN 0.482 nan 8.240 nan 0.000 0.490 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.111 63.100 0.019 0.000 0.800 209 P CB 0.000 31.694 31.700 -0.011 0.000 0.726