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 3e4d_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNIISQNTA FGGXQGVFSH QSETLKSEXT FAVYVPPKAI HEPCPVVWYL DATA SEQUENCE SGLTCTHANV XEKGEYRRXA SELGLVVVCP DTSPRGNDVP DELTNWQXGK DATA SEQUENCE GAGFYLDATE EPWSEHYQXY SYVTEELPAL IGQHFRADXS RQSIFGHSXG DATA SEQUENCE GHGAXTIALK NPERFKSCSA FAPIVAPSSA DWSEPALEKY LGADRAAWRR DATA SEQUENCE YDACSLVEDG ARFPEFLIDQ GKADSFLEKG LRPWLFEEAI KGTDIGLTLR DATA SEQUENCE XHDRYDHSYY FISTFXDDHL KWHAERLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.566 3.960 -0.656 0.000 0.244 0 G C 0.000 174.968 174.900 0.114 0.000 0.946 0 G CA 0.000 45.224 45.100 0.207 0.000 0.502 3 I N 4.232 124.842 120.570 0.067 0.000 2.325 3 I HA 0.364 4.140 4.170 -0.656 0.000 0.291 3 I C 1.160 177.209 176.117 -0.114 0.000 1.019 3 I CA -0.208 61.094 61.300 0.004 0.000 1.302 3 I CB 0.916 38.943 38.000 0.044 0.000 1.401 3 I HN 0.661 nan 8.210 nan 0.000 0.485 4 I N 3.254 123.681 120.570 -0.238 0.000 2.556 4 I HA 0.032 3.808 4.170 -0.656 0.000 0.251 4 I C 0.605 176.602 176.117 -0.199 0.000 1.105 4 I CA 0.612 61.795 61.300 -0.193 0.000 1.436 4 I CB 0.084 37.964 38.000 -0.199 0.000 1.139 4 I HN 0.704 nan 8.210 nan 0.000 0.438 5 S N -0.349 115.171 115.700 -0.300 0.000 2.550 5 S HA 0.594 4.670 4.470 -0.656 0.000 0.270 5 S C -0.985 173.456 174.600 -0.265 0.000 1.145 5 S CA -0.849 57.219 58.200 -0.220 0.000 0.852 5 S CB 2.321 65.427 63.200 -0.157 0.000 1.119 5 S HN 0.140 nan 8.310 nan 0.000 0.465 6 Q N 0.806 120.519 119.800 -0.146 0.000 2.263 6 Q HA 0.512 4.458 4.340 -0.656 0.000 0.266 6 Q C -1.786 174.190 176.000 -0.040 0.000 1.002 6 Q CA -0.470 55.280 55.803 -0.088 0.000 0.790 6 Q CB 2.062 30.775 28.738 -0.041 0.000 1.272 6 Q HN 0.801 nan 8.270 nan 0.000 0.435 7 N N 0.370 119.065 118.700 -0.009 0.000 2.260 7 N HA 0.365 4.711 4.740 -0.656 0.000 0.293 7 N C -1.476 174.061 175.510 0.045 0.000 1.058 7 N CA -0.594 52.459 53.050 0.005 0.000 0.824 7 N CB 2.073 40.554 38.487 -0.010 0.000 1.551 7 N HN 0.254 nan 8.380 nan 0.000 0.475 8 T N 1.317 115.889 114.554 0.030 0.000 2.851 8 T HA 0.575 4.531 4.350 -0.656 0.000 0.298 8 T C -0.334 174.396 174.700 0.049 0.000 0.977 8 T CA -0.196 61.934 62.100 0.050 0.000 1.126 8 T CB 0.446 69.326 68.868 0.019 0.000 0.916 8 T HN 0.564 nan 8.240 nan 0.000 0.529 9 A N 2.644 125.546 122.820 0.137 0.000 2.437 9 A HA 0.637 4.563 4.320 -0.656 0.000 0.293 9 A C -0.242 177.504 177.584 0.269 0.000 1.038 9 A CA -0.916 51.181 52.037 0.099 0.000 0.708 9 A CB 0.297 19.379 19.000 0.138 0.000 1.251 9 A HN 0.698 nan 8.150 nan 0.000 0.409 10 F N 1.291 121.288 119.950 0.079 0.000 3.048 10 F HA -0.235 3.899 4.527 -0.656 0.000 0.269 10 F C 1.723 177.604 175.800 0.135 0.000 0.960 10 F CA 1.915 59.970 58.000 0.091 0.000 0.909 10 F CB -1.270 37.774 39.000 0.072 0.000 0.837 10 F HN 2.045 nan 8.300 nan 0.000 0.768 11 G N -1.492 107.423 108.800 0.191 0.000 2.267 11 G HA2 -0.116 3.451 3.960 -0.656 0.000 0.257 11 G HA3 -0.116 3.451 3.960 -0.656 0.000 0.257 11 G C 0.752 175.727 174.900 0.125 0.000 0.998 11 G CA 0.171 45.355 45.100 0.139 0.000 0.620 11 G HN 1.358 nan 8.290 nan 0.000 0.529 15 G N 1.168 110.013 108.800 0.075 0.000 2.473 15 G HA2 0.749 4.315 3.960 -0.656 0.000 0.321 15 G HA3 0.749 4.315 3.960 -0.656 0.000 0.321 15 G C -1.277 173.308 174.900 -0.525 0.000 1.200 15 G CA -0.636 44.285 45.100 -0.298 0.000 0.963 15 G HN 0.455 nan 8.290 nan 0.000 0.483 16 V N 0.663 120.061 119.914 -0.860 0.000 2.555 16 V HA 0.704 4.430 4.120 -0.656 0.000 0.302 16 V C -0.981 174.449 176.094 -1.107 0.000 1.038 16 V CA -0.506 61.336 62.300 -0.763 0.000 0.887 16 V CB 1.095 32.662 31.823 -0.426 0.000 0.991 16 V HN 0.596 nan 8.190 nan 0.000 0.434 17 F N 1.433 121.035 119.950 -0.580 0.000 2.613 17 F HA 0.785 4.914 4.527 -0.663 0.000 0.314 17 F C 0.245 175.719 175.800 -0.543 0.000 1.075 17 F CA -0.623 57.023 58.000 -0.589 0.000 0.945 17 F CB 2.387 40.916 39.000 -0.786 0.000 1.310 17 F HN 0.500 nan 8.300 nan 0.000 0.467 18 S N -0.294 115.401 115.700 -0.008 0.000 2.599 18 S HA 0.886 4.962 4.470 -0.656 0.000 0.287 18 S C -1.332 173.484 174.600 0.360 0.000 1.105 18 S CA -0.696 57.605 58.200 0.170 0.000 0.899 18 S CB 2.238 65.489 63.200 0.084 0.000 1.100 18 S HN 0.955 nan 8.310 nan 0.000 0.482 19 H N -1.005 118.211 119.070 0.243 0.000 2.990 19 H HA 0.593 4.753 4.556 -0.660 0.000 0.336 19 H C -1.449 173.978 175.328 0.165 0.000 1.306 19 H CA -1.210 54.966 56.048 0.214 0.000 1.118 19 H CB 0.872 30.808 29.762 0.291 0.000 1.856 19 H HN 0.420 nan 8.280 nan 0.000 0.538 20 Q N 1.541 121.332 119.800 -0.014 0.000 2.349 20 Q HA 0.193 4.140 4.340 -0.656 0.000 0.254 20 Q C -0.404 175.492 176.000 -0.173 0.000 0.980 20 Q CA -0.240 55.501 55.803 -0.103 0.000 0.924 20 Q CB 1.532 30.273 28.738 0.005 0.000 1.209 20 Q HN 0.606 nan 8.270 nan 0.000 0.445 21 S N 1.803 117.318 115.700 -0.307 0.000 2.499 21 S HA 0.060 4.136 4.470 -0.656 0.000 0.275 21 S C 1.004 175.601 174.600 -0.005 0.000 1.257 21 S CA -0.307 57.812 58.200 -0.135 0.000 1.050 21 S CB 0.816 63.899 63.200 -0.194 0.000 0.937 21 S HN 0.549 nan 8.310 nan 0.000 0.490 22 E N 2.958 123.202 120.200 0.074 0.000 2.122 22 E HA -0.051 3.905 4.350 -0.656 0.000 0.190 22 E C 2.087 178.720 176.600 0.054 0.000 0.977 22 E CA 1.873 58.308 56.400 0.059 0.000 0.820 22 E CB -0.434 29.309 29.700 0.072 0.000 0.770 22 E HN 0.850 nan 8.360 nan 0.000 0.462 23 T N -1.431 113.179 114.554 0.093 0.000 2.867 23 T HA -0.074 3.883 4.350 -0.656 0.000 0.268 23 T C 1.670 176.391 174.700 0.036 0.000 1.057 23 T CA 1.161 63.313 62.100 0.087 0.000 1.136 23 T CB -0.165 68.793 68.868 0.151 0.000 0.874 23 T HN 0.180 nan 8.240 nan 0.000 0.466 24 L N -0.510 120.707 121.223 -0.010 0.000 2.664 24 L HA 0.326 4.272 4.340 -0.656 0.000 0.233 24 L C 0.312 177.208 176.870 0.043 0.000 1.113 24 L CA -0.388 54.415 54.840 -0.061 0.000 0.896 24 L CB -0.047 41.862 42.059 -0.249 0.000 1.163 24 L HN 0.060 nan 8.230 nan 0.000 0.497 25 K N 1.059 121.477 120.400 0.029 0.000 3.156 25 K HA -0.152 3.774 4.320 -0.656 0.000 0.266 25 K C -0.434 176.229 176.600 0.106 0.000 0.966 25 K CA 0.428 56.760 56.287 0.074 0.000 0.719 25 K CB -2.095 30.433 32.500 0.046 0.000 1.333 25 K HN 0.320 nan 8.250 nan 0.000 0.468 26 S N -0.526 115.162 115.700 -0.020 0.000 2.556 26 S HA 0.327 4.404 4.470 -0.656 0.000 0.271 26 S C -0.094 174.434 174.600 -0.121 0.000 1.135 26 S CA -1.052 57.099 58.200 -0.081 0.000 0.858 26 S CB 2.904 66.013 63.200 -0.150 0.000 1.114 26 S HN 0.353 nan 8.310 nan 0.000 0.468 30 F N 0.005 119.971 119.950 0.026 0.000 2.662 30 F HA 0.973 5.103 4.527 -0.661 0.000 0.312 30 F C -1.020 174.779 175.800 -0.002 0.000 1.113 30 F CA -1.556 56.486 58.000 0.069 0.000 0.951 30 F CB 0.836 39.958 39.000 0.203 0.000 1.344 30 F HN 0.781 nan 8.300 nan 0.000 0.462 31 A N 1.258 124.196 122.820 0.196 0.000 2.355 31 A HA 0.881 4.807 4.320 -0.656 0.000 0.324 31 A C -1.655 176.075 177.584 0.244 0.000 1.117 31 A CA -0.922 51.196 52.037 0.135 0.000 0.785 31 A CB 1.683 20.806 19.000 0.205 0.000 1.254 31 A HN 0.987 nan 8.150 nan 0.000 0.453 32 V N 1.890 121.952 119.914 0.248 0.000 2.569 32 V HA 0.295 4.021 4.120 -0.656 0.000 0.301 32 V C -1.422 174.770 176.094 0.164 0.000 1.044 32 V CA -0.430 61.904 62.300 0.058 0.000 0.874 32 V CB 1.452 33.016 31.823 -0.432 0.000 1.002 32 V HN 0.836 nan 8.190 nan 0.000 0.424 33 Y N 4.883 125.192 120.300 0.015 0.000 2.328 33 Y HA 0.705 4.859 4.550 -0.660 0.000 0.337 33 Y C -0.440 175.482 175.900 0.036 0.000 1.008 33 Y CA -0.667 57.490 58.100 0.096 0.000 1.129 33 Y CB 1.690 40.286 38.460 0.226 0.000 1.185 33 Y HN 0.413 nan 8.280 nan 0.000 0.476 34 V N 9.569 129.131 119.914 -0.587 0.000 2.384 34 V HA 0.397 4.124 4.120 -0.656 0.000 0.287 34 V C -2.100 173.586 176.094 -0.680 0.000 1.020 34 V CA -1.892 60.150 62.300 -0.430 0.000 0.850 34 V CB 1.285 33.029 31.823 -0.131 0.000 0.987 34 V HN 0.716 nan 8.190 nan 0.000 0.436 35 P HA 0.290 nan 4.420 nan 0.000 0.276 35 P C -2.323 174.935 177.300 -0.069 0.000 1.252 35 P CA -1.729 61.267 63.100 -0.174 0.000 0.802 35 P CB 0.707 32.429 31.700 0.036 0.000 1.035 36 P HA -0.198 nan 4.420 nan 0.000 0.216 36 P C 1.596 178.921 177.300 0.040 0.000 1.154 36 P CA 2.033 65.156 63.100 0.037 0.000 0.865 36 P CB -0.126 31.631 31.700 0.095 0.000 0.789 37 K N -0.204 120.254 120.400 0.096 0.000 2.211 37 K HA -0.139 3.787 4.320 -0.656 0.000 0.204 37 K C 1.868 178.525 176.600 0.095 0.000 1.047 37 K CA 1.256 57.646 56.287 0.172 0.000 0.935 37 K CB -0.537 32.045 32.500 0.136 0.000 0.728 37 K HN -0.012 nan 8.250 nan 0.000 0.452 38 A N 1.138 123.969 122.820 0.018 0.000 2.076 38 A HA -0.132 3.794 4.320 -0.656 0.000 0.220 38 A C 1.894 179.455 177.584 -0.038 0.000 1.160 38 A CA 1.212 53.247 52.037 -0.003 0.000 0.653 38 A CB -0.484 18.506 19.000 -0.016 0.000 0.801 38 A HN 0.355 nan 8.150 nan 0.000 0.455 39 I N -1.036 119.463 120.570 -0.118 0.000 2.286 39 I HA -0.239 3.538 4.170 -0.656 0.000 0.248 39 I C 2.412 178.399 176.117 -0.217 0.000 1.115 39 I CA 1.232 62.408 61.300 -0.205 0.000 1.392 39 I CB -0.468 37.344 38.000 -0.314 0.000 1.065 39 I HN 0.402 nan 8.210 nan 0.000 0.418 40 H N 0.842 119.916 119.070 0.006 0.000 2.343 40 H HA 0.203 4.364 4.556 -0.657 0.000 0.303 40 H C 0.311 175.641 175.328 0.004 0.000 1.068 40 H CA 0.864 56.915 56.048 0.005 0.000 1.359 40 H CB 0.054 29.820 29.762 0.007 0.000 1.402 40 H HN 0.410 nan 8.280 nan 0.000 0.515 41 E N 0.255 120.530 120.200 0.125 0.000 2.383 41 E HA 0.326 4.282 4.350 -0.656 0.000 0.275 41 E C -2.875 173.750 176.600 0.043 0.000 0.918 41 E CA -2.316 54.127 56.400 0.070 0.000 0.764 41 E CB 2.430 32.170 29.700 0.067 0.000 1.252 41 E HN -0.046 nan 8.360 nan 0.000 0.449 42 P HA -0.005 nan 4.420 nan 0.000 0.265 42 P C -0.811 176.502 177.300 0.023 0.000 1.193 42 P CA -0.061 63.052 63.100 0.022 0.000 0.765 42 P CB 0.424 32.134 31.700 0.017 0.000 0.823 43 C N 5.137 124.447 119.300 0.017 0.000 2.470 43 C HA 0.562 4.628 4.460 -0.656 0.000 0.341 43 C C -2.139 172.855 174.990 0.007 0.000 1.190 43 C CA -1.679 57.348 59.018 0.015 0.000 1.904 43 C CB 1.256 29.005 27.740 0.014 0.000 2.354 43 C HN 0.505 nan 8.230 nan 0.000 0.509 44 P HA 0.261 nan 4.420 nan 0.000 0.272 44 P C -1.123 176.173 177.300 -0.007 0.000 1.223 44 P CA 0.011 63.120 63.100 0.016 0.000 0.784 44 P CB 0.318 32.035 31.700 0.029 0.000 0.923 45 V N 2.624 122.533 119.914 -0.009 0.000 2.435 45 V HA 0.394 4.120 4.120 -0.656 0.000 0.290 45 V C 0.362 176.426 176.094 -0.048 0.000 1.030 45 V CA -0.774 61.466 62.300 -0.100 0.000 0.881 45 V CB 1.645 33.354 31.823 -0.189 0.000 0.983 45 V HN 0.422 nan 8.190 nan 0.000 0.445 46 V N 0.751 120.604 119.914 -0.102 0.000 2.417 46 V HA 0.631 4.357 4.120 -0.656 0.000 0.291 46 V C -1.204 174.889 176.094 -0.001 0.000 1.024 46 V CA -0.876 61.422 62.300 -0.003 0.000 0.861 46 V CB 1.238 33.029 31.823 -0.053 0.000 0.985 46 V HN 0.825 nan 8.190 nan 0.000 0.436 47 W N 4.175 125.559 121.300 0.140 0.000 2.316 47 W HA 0.542 4.775 4.660 -0.711 0.000 0.308 47 W C -0.475 176.128 176.519 0.141 0.000 1.106 47 W CA -0.394 57.010 57.345 0.097 0.000 1.262 47 W CB 1.008 30.476 29.460 0.014 0.000 1.233 47 W HN 0.765 nan 8.180 nan 0.000 0.447 48 Y N 4.866 125.211 120.300 0.075 0.000 2.353 48 Y HA 0.522 4.825 4.550 -0.411 0.000 0.340 48 Y C -0.502 175.333 175.900 -0.107 0.000 0.972 48 Y CA -0.827 57.117 58.100 -0.259 0.000 1.157 48 Y CB 0.559 38.722 38.460 -0.494 0.000 1.157 48 Y HN 0.175 nan 8.280 nan 0.000 0.495 49 L N 6.166 127.077 121.223 -0.520 0.000 2.275 49 L HA 0.432 4.378 4.340 -0.656 0.000 0.288 49 L C 0.170 176.813 176.870 -0.378 0.000 1.046 49 L CA -0.493 54.122 54.840 -0.375 0.000 0.805 49 L CB 1.308 42.959 42.059 -0.679 0.000 1.193 49 L HN 0.623 nan 8.230 nan 0.000 0.426 50 S N 1.091 116.828 115.700 0.061 0.000 2.652 50 S HA 0.574 4.650 4.470 -0.656 0.000 0.270 50 S C 0.473 175.168 174.600 0.159 0.000 1.243 50 S CA -0.457 57.864 58.200 0.202 0.000 0.999 50 S CB 1.748 65.141 63.200 0.322 0.000 0.973 50 S HN 0.757 nan 8.310 nan 0.000 0.544 51 G N -0.035 108.858 108.800 0.156 0.000 2.525 51 G HA2 0.522 4.088 3.960 -0.656 0.000 0.287 51 G HA3 0.522 4.088 3.960 -0.656 0.000 0.287 51 G C -0.447 174.434 174.900 -0.032 0.000 1.350 51 G CA -0.947 44.139 45.100 -0.024 0.000 1.039 51 G HN 0.628 nan 8.290 nan 0.000 0.513 52 L N 0.679 121.809 121.223 -0.155 0.000 2.593 52 L HA 0.031 3.977 4.340 -0.656 0.000 0.287 52 L C 1.876 178.802 176.870 0.093 0.000 1.243 52 L CA 1.638 56.433 54.840 -0.076 0.000 0.890 52 L CB 0.404 42.447 42.059 -0.027 0.000 1.134 52 L HN 1.155 nan 8.230 nan 0.000 0.502 53 T N -0.971 113.643 114.554 0.101 0.000 7.013 53 T HA -0.237 3.719 4.350 -0.656 0.000 0.288 53 T C 0.328 175.070 174.700 0.069 0.000 2.146 53 T CA 0.711 62.874 62.100 0.106 0.000 3.498 53 T CB -2.147 66.780 68.868 0.099 0.000 1.517 53 T HN 0.562 nan 8.240 nan 0.000 1.113 54 C N 2.773 122.119 119.300 0.077 0.000 2.422 54 C HA 0.820 4.886 4.460 -0.656 0.000 0.364 54 C C 1.692 176.716 174.990 0.056 0.000 1.251 54 C CA 0.136 59.197 59.018 0.072 0.000 2.441 54 C CB 1.218 29.042 27.740 0.139 0.000 2.393 54 C HN 0.925 nan 8.230 nan 0.000 0.606 55 T N -1.664 112.900 114.554 0.017 0.000 2.768 55 T HA 0.300 4.256 4.350 -0.656 0.000 0.268 55 T C 1.264 175.991 174.700 0.044 0.000 0.969 55 T CA -0.043 62.081 62.100 0.039 0.000 1.008 55 T CB 0.200 69.052 68.868 -0.027 0.000 1.371 55 T HN 0.839 nan 8.240 nan 0.000 0.587 56 H N -0.248 118.889 119.070 0.113 0.000 2.489 56 H HA 0.053 4.210 4.556 -0.665 0.000 0.293 56 H C 1.932 177.288 175.328 0.046 0.000 1.066 56 H CA 1.383 57.505 56.048 0.123 0.000 1.305 56 H CB -0.854 28.995 29.762 0.145 0.000 1.386 56 H HN 0.672 nan 8.280 nan 0.000 0.551 57 A N 1.557 123.897 122.820 -0.800 0.000 1.969 57 A HA -0.185 3.741 4.320 -0.656 0.000 0.218 57 A C 2.129 179.507 177.584 -0.344 0.000 1.169 57 A CA 1.219 52.901 52.037 -0.593 0.000 0.635 57 A CB -0.461 18.191 19.000 -0.580 0.000 0.810 57 A HN 0.514 nan 8.150 nan 0.000 0.445 58 N N -0.153 118.354 118.700 -0.322 0.000 2.058 58 N HA -0.048 4.298 4.740 -0.656 0.000 0.191 58 N C 0.981 176.044 175.510 -0.744 0.000 1.037 58 N CA 1.074 53.845 53.050 -0.465 0.000 0.848 58 N CB -0.688 37.584 38.487 -0.358 0.000 1.021 58 N HN 0.324 nan 8.380 nan 0.000 0.422 62 K N 0.465 120.605 120.400 -0.434 0.000 2.440 62 K HA 0.219 4.145 4.320 -0.656 0.000 0.207 62 K C 1.601 178.002 176.600 -0.331 0.000 1.112 62 K CA 0.538 56.574 56.287 -0.418 0.000 1.036 62 K CB 1.242 33.434 32.500 -0.514 0.000 0.935 62 K HN 0.074 nan 8.250 nan 0.000 0.564 63 G N 1.640 110.234 108.800 -0.344 0.000 2.509 63 G HA2 -0.195 3.371 3.960 -0.656 0.000 0.218 63 G HA3 -0.195 3.371 3.960 -0.656 0.000 0.218 63 G C -0.015 174.761 174.900 -0.207 0.000 1.124 63 G CA 0.140 45.133 45.100 -0.178 0.000 0.776 63 G HN 0.364 nan 8.290 nan 0.000 0.547 64 E N -1.397 118.613 120.200 -0.317 0.000 2.228 64 E HA -0.296 3.660 4.350 -0.656 0.000 0.213 64 E C 0.514 176.975 176.600 -0.233 0.000 1.282 64 E CA 0.624 56.852 56.400 -0.286 0.000 0.707 64 E CB -1.886 27.703 29.700 -0.185 0.000 1.150 64 E HN 0.988 nan 8.360 nan 0.000 0.362 65 Y N -2.676 117.502 120.300 -0.204 0.000 2.481 65 Y HA 0.309 4.471 4.550 -0.647 0.000 0.258 65 Y C 2.057 177.792 175.900 -0.275 0.000 1.103 65 Y CA -0.481 57.516 58.100 -0.172 0.000 1.287 65 Y CB 0.085 38.482 38.460 -0.105 0.000 1.108 65 Y HN -0.093 nan 8.280 nan 0.000 0.529 66 R N 1.184 121.415 120.500 -0.447 0.000 2.090 66 R HA -0.009 3.937 4.340 -0.656 0.000 0.228 66 R C 1.433 177.403 176.300 -0.550 0.000 1.110 66 R CA 0.582 56.327 56.100 -0.592 0.000 0.973 66 R CB -0.111 29.774 30.300 -0.691 0.000 0.869 66 R HN 0.281 nan 8.270 nan 0.000 0.440 70 S N 0.285 116.121 115.700 0.227 0.000 2.356 70 S HA -0.225 3.851 4.470 -0.656 0.000 0.223 70 S C 1.816 176.498 174.600 0.137 0.000 1.032 70 S CA 2.163 60.515 58.200 0.252 0.000 1.005 70 S CB -0.272 63.088 63.200 0.267 0.000 0.867 70 S HN 0.567 nan 8.310 nan 0.000 0.449 71 E N 0.064 120.305 120.200 0.069 0.000 2.085 71 E HA -0.117 3.839 4.350 -0.656 0.000 0.194 71 E C 1.792 178.426 176.600 0.058 0.000 0.994 71 E CA 1.354 57.785 56.400 0.051 0.000 0.801 71 E CB -0.150 29.559 29.700 0.015 0.000 0.743 71 E HN 0.567 nan 8.360 nan 0.000 0.453 72 L N -0.571 120.689 121.223 0.063 0.000 2.558 72 L HA 0.209 4.156 4.340 -0.656 0.000 0.225 72 L C 1.080 177.989 176.870 0.065 0.000 1.128 72 L CA 0.248 55.123 54.840 0.058 0.000 0.868 72 L CB 0.135 42.228 42.059 0.056 0.000 1.006 72 L HN 0.323 nan 8.230 nan 0.000 0.454 73 G N 1.672 110.523 108.800 0.086 0.000 2.353 73 G HA2 -0.255 3.312 3.960 -0.656 0.000 0.294 73 G HA3 -0.255 3.312 3.960 -0.656 0.000 0.294 73 G C -0.363 174.579 174.900 0.070 0.000 1.077 73 G CA -0.145 45.003 45.100 0.080 0.000 1.098 73 G HN 0.217 nan 8.290 nan 0.000 0.511 74 L N -0.147 121.133 121.223 0.095 0.000 2.341 74 L HA 0.571 4.517 4.340 -0.656 0.000 0.278 74 L C 0.633 177.550 176.870 0.078 0.000 1.005 74 L CA -1.375 53.510 54.840 0.074 0.000 0.818 74 L CB 2.124 44.231 42.059 0.080 0.000 1.259 74 L HN -0.006 nan 8.230 nan 0.000 0.418 75 V N 4.010 123.923 119.914 -0.002 0.000 2.488 75 V HA 0.204 3.930 4.120 -0.656 0.000 0.277 75 V C 0.092 176.124 176.094 -0.104 0.000 1.046 75 V CA -0.335 61.926 62.300 -0.066 0.000 0.986 75 V CB 1.637 33.373 31.823 -0.145 0.000 0.989 75 V HN 0.417 nan 8.190 nan 0.000 0.475 76 V N 6.237 126.103 119.914 -0.080 0.000 2.378 76 V HA 0.419 4.146 4.120 -0.656 0.000 0.288 76 V C -0.214 175.732 176.094 -0.247 0.000 1.016 76 V CA -0.541 61.650 62.300 -0.182 0.000 0.840 76 V CB 1.759 33.377 31.823 -0.341 0.000 0.994 76 V HN 0.585 nan 8.190 nan 0.000 0.431 77 V N 3.948 123.656 119.914 -0.344 0.000 2.384 77 V HA 0.362 4.089 4.120 -0.656 0.000 0.287 77 V C -0.187 175.863 176.094 -0.073 0.000 1.020 77 V CA -0.383 61.708 62.300 -0.347 0.000 0.850 77 V CB 1.611 32.888 31.823 -0.909 0.000 0.987 77 V HN 0.973 nan 8.190 nan 0.000 0.436 78 C N 7.360 126.717 119.300 0.096 0.000 2.301 78 C HA 0.490 4.556 4.460 -0.656 0.000 0.313 78 C C -2.227 172.979 174.990 0.359 0.000 1.121 78 C CA -1.379 57.781 59.018 0.236 0.000 1.507 78 C CB 0.313 28.180 27.740 0.212 0.000 1.975 78 C HN 0.624 nan 8.230 nan 0.000 0.425 79 P HA 0.198 nan 4.420 nan 0.000 0.274 79 P C 0.079 177.632 177.300 0.420 0.000 1.256 79 P CA -0.069 63.301 63.100 0.451 0.000 0.795 79 P CB 0.694 32.662 31.700 0.447 0.000 1.038 80 D N -0.794 119.851 120.400 0.410 0.000 2.380 80 D HA 0.060 4.306 4.640 -0.656 0.000 0.254 80 D C 0.997 177.426 176.300 0.214 0.000 1.288 80 D CA 0.517 54.685 54.000 0.281 0.000 1.008 80 D CB 0.474 41.398 40.800 0.206 0.000 1.099 80 D HN 0.387 nan 8.370 nan 0.000 0.537 81 T N -3.424 111.178 114.554 0.081 0.000 2.975 81 T HA 0.258 4.215 4.350 -0.656 0.000 0.257 81 T C 0.463 175.036 174.700 -0.213 0.000 1.003 81 T CA 0.100 62.161 62.100 -0.064 0.000 0.932 81 T CB -0.064 68.781 68.868 -0.038 0.000 1.087 81 T HN 0.338 nan 8.240 nan 0.000 0.512 82 S N 0.585 116.198 115.700 -0.145 0.000 2.625 82 S HA 0.691 4.767 4.470 -0.656 0.000 0.271 82 S C -3.382 171.047 174.600 -0.285 0.000 1.161 82 S CA -1.460 56.606 58.200 -0.225 0.000 0.820 82 S CB 1.223 64.354 63.200 -0.115 0.000 1.137 82 S HN 0.042 nan 8.310 nan 0.000 0.470 83 P HA 0.313 nan 4.420 nan 0.000 0.268 83 P C -1.006 176.123 177.300 -0.285 0.000 1.208 83 P CA -0.229 62.626 63.100 -0.408 0.000 0.777 83 P CB 0.233 31.615 31.700 -0.530 0.000 0.875 84 R N 0.350 120.721 120.500 -0.214 0.000 2.795 84 R HA 0.803 4.749 4.340 -0.656 0.000 0.275 84 R C 0.137 176.352 176.300 -0.141 0.000 0.981 84 R CA -0.446 55.574 56.100 -0.133 0.000 0.917 84 R CB 2.063 32.322 30.300 -0.069 0.000 1.202 84 R HN 0.923 nan 8.270 nan 0.000 0.469 85 G N 1.078 109.815 108.800 -0.105 0.000 2.340 85 G HA2 -0.152 3.414 3.960 -0.656 0.000 0.527 85 G HA3 -0.152 3.414 3.960 -0.656 0.000 0.527 85 G C -0.063 174.785 174.900 -0.086 0.000 1.381 85 G CA -0.758 44.285 45.100 -0.095 0.000 1.001 85 G HN 0.405 nan 8.290 nan 0.000 0.626 86 N N 0.026 118.691 118.700 -0.058 0.000 2.166 86 N HA -0.078 4.268 4.740 -0.656 0.000 0.186 86 N C 1.446 176.927 175.510 -0.048 0.000 1.019 86 N CA 1.680 54.707 53.050 -0.038 0.000 0.856 86 N CB -0.059 38.416 38.487 -0.020 0.000 0.993 86 N HN 0.586 nan 8.380 nan 0.000 0.426 87 D N 0.364 120.718 120.400 -0.076 0.000 2.317 87 D HA -0.007 4.239 4.640 -0.656 0.000 0.211 87 D C 0.251 176.456 176.300 -0.158 0.000 0.966 87 D CA 0.184 54.147 54.000 -0.063 0.000 0.876 87 D CB 0.240 41.043 40.800 0.005 0.000 0.927 87 D HN 0.001 nan 8.370 nan 0.000 0.519 88 V N 4.313 124.046 119.914 -0.301 0.000 2.470 88 V HA 0.117 3.843 4.120 -0.656 0.000 0.276 88 V C -1.771 174.333 176.094 0.018 0.000 1.040 88 V CA -1.231 60.869 62.300 -0.333 0.000 1.008 88 V CB 0.944 32.556 31.823 -0.351 0.000 0.990 88 V HN 0.009 nan 8.190 nan 0.000 0.477 89 P HA 0.333 nan 4.420 nan 0.000 0.272 89 P C -0.912 176.617 177.300 0.383 0.000 1.230 89 P CA -0.129 63.040 63.100 0.115 0.000 0.788 89 P CB 1.167 32.743 31.700 -0.206 0.000 0.949 90 D N -0.860 119.730 120.400 0.317 0.000 2.602 90 D HA 0.195 4.441 4.640 -0.656 0.000 0.236 90 D C -1.433 175.079 176.300 0.353 0.000 1.209 90 D CA -0.494 53.736 54.000 0.384 0.000 0.831 90 D CB 1.802 42.736 40.800 0.223 0.000 1.478 90 D HN 0.265 nan 8.370 nan 0.000 0.438 91 E N 2.454 122.808 120.200 0.258 0.000 2.063 91 E HA 0.176 4.132 4.350 -0.656 0.000 0.265 91 E C 0.625 177.288 176.600 0.105 0.000 0.919 91 E CA -0.387 56.104 56.400 0.152 0.000 0.756 91 E CB 0.988 30.721 29.700 0.055 0.000 1.120 91 E HN 0.372 nan 8.360 nan 0.000 0.414 92 L N 3.846 125.129 121.223 0.101 0.000 2.131 92 L HA -0.130 3.816 4.340 -0.656 0.000 0.210 92 L C 1.834 178.759 176.870 0.092 0.000 1.092 92 L CA 2.102 56.997 54.840 0.092 0.000 0.759 92 L CB 0.064 42.168 42.059 0.075 0.000 0.903 92 L HN 0.555 nan 8.230 nan 0.000 0.435 93 T N -3.422 111.179 114.554 0.079 0.000 3.214 93 T HA 0.243 4.199 4.350 -0.656 0.000 0.264 93 T C 0.295 175.047 174.700 0.086 0.000 1.012 93 T CA -0.401 61.751 62.100 0.086 0.000 0.901 93 T CB -0.587 68.322 68.868 0.067 0.000 1.070 93 T HN 0.191 nan 8.240 nan 0.000 0.561 94 N N 1.444 120.186 118.700 0.069 0.000 2.577 94 N HA 0.184 4.531 4.740 -0.656 0.000 0.275 94 N C 0.535 176.060 175.510 0.026 0.000 1.091 94 N CA -1.092 51.955 53.050 -0.004 0.000 0.843 94 N CB 0.914 39.348 38.487 -0.089 0.000 1.295 94 N HN 0.445 nan 8.380 nan 0.000 0.530 95 W N 2.474 123.801 121.300 0.045 0.000 2.538 95 W HA 0.035 4.293 4.660 -0.670 0.000 0.254 95 W C -0.241 176.294 176.519 0.026 0.000 1.249 95 W CA -0.160 57.210 57.345 0.042 0.000 1.253 95 W CB -0.379 29.117 29.460 0.060 0.000 1.130 95 W HN 0.384 nan 8.180 nan 0.000 0.618 99 K N 0.840 121.419 120.400 0.298 0.000 2.401 99 K HA 0.411 4.337 4.320 -0.656 0.000 0.278 99 K C 1.113 177.786 176.600 0.122 0.000 1.018 99 K CA 1.046 57.453 56.287 0.201 0.000 0.981 99 K CB 0.780 33.367 32.500 0.146 0.000 0.933 99 K HN 1.629 nan 8.250 nan 0.000 0.477 100 G N 1.304 110.142 108.800 0.065 0.000 2.166 100 G HA2 -0.292 3.274 3.960 -0.656 0.000 0.260 100 G HA3 -0.292 3.274 3.960 -0.656 0.000 0.260 100 G C 0.248 175.127 174.900 -0.035 0.000 0.986 100 G CA 0.379 45.494 45.100 0.025 0.000 0.683 100 G HN 0.749 nan 8.290 nan 0.000 0.527 101 A N -0.658 122.150 122.820 -0.020 0.000 3.106 101 A HA 0.728 4.654 4.320 -0.656 0.000 0.227 101 A C 1.460 179.053 177.584 0.015 0.000 0.920 101 A CA 1.007 52.980 52.037 -0.106 0.000 1.088 101 A CB -0.026 18.977 19.000 0.005 0.000 1.233 101 A HN 1.449 nan 8.150 nan 0.000 0.503 102 G N -1.088 107.623 108.800 -0.149 0.000 2.598 102 G HA2 0.155 3.722 3.960 -0.656 0.000 0.215 102 G HA3 0.155 3.722 3.960 -0.656 0.000 0.215 102 G C 0.684 175.405 174.900 -0.298 0.000 1.131 102 G CA 0.590 45.577 45.100 -0.188 0.000 0.785 102 G HN 0.705 nan 8.290 nan 0.000 0.539 103 F N -1.856 117.860 119.950 -0.389 0.000 3.106 103 F HA -0.313 3.838 4.527 -0.626 0.000 0.281 103 F C 0.603 176.397 175.800 -0.010 0.000 0.869 103 F CA 0.832 58.712 58.000 -0.199 0.000 1.014 103 F CB -2.425 36.448 39.000 -0.211 0.000 1.131 103 F HN 0.344 nan 8.300 nan 0.000 0.546 104 Y N -2.911 117.418 120.300 0.049 0.000 3.305 104 Y HA -0.146 4.238 4.550 -0.276 0.000 0.212 104 Y C 0.493 176.450 175.900 0.096 0.000 1.248 104 Y CA 0.270 58.407 58.100 0.061 0.000 1.359 104 Y CB -1.887 36.574 38.460 0.002 0.000 1.407 104 Y HN 0.239 nan 8.280 nan 0.000 0.572 105 L N -3.220 117.954 121.223 -0.082 0.000 2.283 105 L HA 0.911 4.858 4.340 -0.656 0.000 0.259 105 L C -0.531 176.209 176.870 -0.216 0.000 1.027 105 L CA -1.455 53.094 54.840 -0.485 0.000 0.828 105 L CB 1.327 42.693 42.059 -1.155 0.000 1.380 105 L HN -0.223 nan 8.230 nan 0.000 0.425 106 D N 1.743 122.057 120.400 -0.143 0.000 2.443 106 D HA 0.579 4.825 4.640 -0.656 0.000 0.221 106 D C -0.084 176.202 176.300 -0.022 0.000 1.097 106 D CA 0.179 54.201 54.000 0.037 0.000 0.865 106 D CB 1.563 42.485 40.800 0.204 0.000 1.034 106 D HN 0.980 nan 8.370 nan 0.000 0.511 107 A N 1.849 124.655 122.820 -0.023 0.000 2.498 107 A HA 0.342 4.268 4.320 -0.656 0.000 0.239 107 A C 1.343 179.002 177.584 0.126 0.000 1.068 107 A CA 0.073 52.142 52.037 0.054 0.000 0.766 107 A CB 0.280 19.380 19.000 0.167 0.000 1.003 107 A HN 0.571 nan 8.150 nan 0.000 0.497 108 T N -1.091 113.549 114.554 0.142 0.000 2.978 108 T HA 0.175 4.131 4.350 -0.656 0.000 0.248 108 T C 0.328 175.115 174.700 0.144 0.000 1.018 108 T CA 0.004 62.184 62.100 0.134 0.000 1.026 108 T CB 0.029 68.972 68.868 0.125 0.000 1.032 108 T HN 0.592 nan 8.240 nan 0.000 0.485 109 E N 2.289 122.606 120.200 0.194 0.000 2.319 109 E HA 0.386 4.342 4.350 -0.656 0.000 0.268 109 E C -0.193 176.518 176.600 0.184 0.000 1.050 109 E CA -0.418 56.097 56.400 0.192 0.000 0.878 109 E CB 0.864 30.703 29.700 0.231 0.000 1.066 109 E HN 0.360 nan 8.360 nan 0.000 0.406 110 E N 2.415 122.652 120.200 0.060 0.000 2.366 110 E HA 0.115 4.071 4.350 -0.656 0.000 0.266 110 E C -1.519 174.903 176.600 -0.296 0.000 1.051 110 E CA -1.697 54.656 56.400 -0.078 0.000 0.884 110 E CB 0.562 30.221 29.700 -0.068 0.000 1.006 110 E HN 0.252 nan 8.360 nan 0.000 0.417 111 P HA 0.016 nan 4.420 nan 0.000 0.255 111 P C 0.626 177.743 177.300 -0.305 0.000 1.248 111 P CA 0.358 63.175 63.100 -0.472 0.000 0.807 111 P CB 0.047 31.407 31.700 -0.567 0.000 1.150 112 W N 1.700 123.049 121.300 0.081 0.000 2.392 112 W HA -0.136 4.134 4.660 -0.650 0.000 0.279 112 W C 2.598 179.255 176.519 0.231 0.000 1.225 112 W CA 1.072 58.501 57.345 0.141 0.000 1.233 112 W CB -1.334 28.166 29.460 0.067 0.000 1.122 112 W HN 0.033 nan 8.180 nan 0.000 0.561 113 S N 0.340 116.215 115.700 0.291 0.000 2.383 113 S HA -0.300 3.777 4.470 -0.656 0.000 0.229 113 S C 1.684 176.357 174.600 0.122 0.000 1.030 113 S CA 1.540 59.855 58.200 0.192 0.000 1.002 113 S CB -0.659 62.612 63.200 0.118 0.000 0.829 113 S HN 0.494 nan 8.310 nan 0.000 0.467 114 E N 0.695 120.926 120.200 0.053 0.000 2.051 114 E HA -0.212 3.745 4.350 -0.656 0.000 0.192 114 E C 1.815 178.273 176.600 -0.236 0.000 0.991 114 E CA 1.516 57.825 56.400 -0.150 0.000 0.799 114 E CB -0.107 29.408 29.700 -0.308 0.000 0.748 114 E HN 0.777 nan 8.360 nan 0.000 0.449 115 H N -2.272 116.876 119.070 0.130 0.000 2.729 115 H HA 0.040 4.202 4.556 -0.658 0.000 0.263 115 H C 0.090 175.364 175.328 -0.091 0.000 0.961 115 H CA 0.081 56.126 56.048 -0.005 0.000 1.217 115 H CB 0.306 30.015 29.762 -0.087 0.000 1.447 115 H HN 0.141 nan 8.280 nan 0.000 0.496 116 Y N 3.176 123.560 120.300 0.140 0.000 2.735 116 Y HA 0.126 4.279 4.550 -0.662 0.000 0.354 116 Y C 0.620 176.482 175.900 -0.062 0.000 1.288 116 Y CA -0.199 57.901 58.100 -0.000 0.000 1.836 116 Y CB -0.090 38.343 38.460 -0.045 0.000 1.920 116 Y HN 0.062 nan 8.280 nan 0.000 0.438 120 S N 0.683 116.459 115.700 0.126 0.000 2.382 120 S HA -0.177 3.899 4.470 -0.656 0.000 0.228 120 S C 1.470 176.077 174.600 0.012 0.000 1.027 120 S CA 1.750 59.972 58.200 0.037 0.000 0.991 120 S CB -0.582 62.699 63.200 0.134 0.000 0.823 120 S HN 0.565 nan 8.310 nan 0.000 0.469 121 Y N 2.290 122.564 120.300 -0.044 0.000 2.145 121 Y HA -0.120 4.026 4.550 -0.674 0.000 0.286 121 Y C 2.197 178.038 175.900 -0.099 0.000 1.145 121 Y CA 1.108 59.189 58.100 -0.032 0.000 1.148 121 Y CB -0.549 37.916 38.460 0.010 0.000 0.981 121 Y HN 0.039 nan 8.280 nan 0.000 0.507 122 V N -0.254 119.559 119.914 -0.169 0.000 2.548 122 V HA -0.204 3.522 4.120 -0.656 0.000 0.249 122 V C 2.259 178.020 176.094 -0.555 0.000 1.055 122 V CA 2.208 64.289 62.300 -0.365 0.000 1.065 122 V CB -1.015 30.718 31.823 -0.150 0.000 0.681 122 V HN 0.683 nan 8.190 nan 0.000 0.462 123 T N -3.832 110.435 114.554 -0.479 0.000 3.037 123 T HA 0.107 4.063 4.350 -0.656 0.000 0.251 123 T C 1.326 175.824 174.700 -0.337 0.000 1.079 123 T CA 0.439 62.266 62.100 -0.455 0.000 1.067 123 T CB 0.361 68.872 68.868 -0.595 0.000 0.948 123 T HN 0.421 nan 8.240 nan 0.000 0.496 124 E N 1.042 121.074 120.200 -0.281 0.000 3.249 124 E HA 0.183 4.139 4.350 -0.656 0.000 0.184 124 E C 1.924 178.434 176.600 -0.150 0.000 1.163 124 E CA 0.219 56.516 56.400 -0.171 0.000 1.353 124 E CB -0.348 29.296 29.700 -0.093 0.000 1.466 124 E HN 0.486 nan 8.360 nan 0.000 0.502 125 E N 1.033 121.159 120.200 -0.123 0.000 2.031 125 E HA -0.162 3.795 4.350 -0.656 0.000 0.193 125 E C 2.148 178.644 176.600 -0.172 0.000 0.994 125 E CA 0.908 57.269 56.400 -0.066 0.000 0.800 125 E CB 0.046 29.803 29.700 0.094 0.000 0.752 125 E HN -0.021 nan 8.360 nan 0.000 0.447 126 L N 0.965 121.934 121.223 -0.424 0.000 2.056 126 L HA -0.029 3.918 4.340 -0.656 0.000 0.207 126 L C -1.105 175.679 176.870 -0.142 0.000 1.078 126 L CA 1.653 56.209 54.840 -0.474 0.000 0.749 126 L CB -1.027 40.557 42.059 -0.791 0.000 0.901 126 L HN 0.092 nan 8.230 nan 0.000 0.433 127 P HA -0.169 nan 4.420 nan 0.000 0.216 127 P C 1.559 178.885 177.300 0.043 0.000 1.150 127 P CA 1.987 65.139 63.100 0.087 0.000 0.843 127 P CB -0.175 31.441 31.700 -0.140 0.000 0.787 128 A N -0.775 122.025 122.820 -0.033 0.000 1.877 128 A HA -0.188 3.738 4.320 -0.656 0.000 0.216 128 A C 2.170 179.758 177.584 0.007 0.000 1.186 128 A CA 1.511 53.539 52.037 -0.015 0.000 0.620 128 A CB -1.672 17.316 19.000 -0.020 0.000 0.822 128 A HN 0.152 nan 8.150 nan 0.000 0.443 129 L N -0.147 121.073 121.223 -0.006 0.000 2.046 129 L HA -0.146 3.800 4.340 -0.656 0.000 0.208 129 L C 2.193 179.150 176.870 0.145 0.000 1.077 129 L CA 1.541 56.412 54.840 0.052 0.000 0.747 129 L CB -0.291 41.703 42.059 -0.108 0.000 0.896 129 L HN 0.348 nan 8.230 nan 0.000 0.432 130 I N -0.389 120.239 120.570 0.098 0.000 2.179 130 I HA -0.204 3.572 4.170 -0.656 0.000 0.242 130 I C 2.560 178.812 176.117 0.224 0.000 1.088 130 I CA 1.560 62.989 61.300 0.215 0.000 1.357 130 I CB -2.190 35.815 38.000 0.009 0.000 1.051 130 I HN 0.389 nan 8.210 nan 0.000 0.409 131 G N 0.110 108.978 108.800 0.112 0.000 2.418 131 G HA2 -0.308 3.258 3.960 -0.656 0.000 0.217 131 G HA3 -0.308 3.258 3.960 -0.656 0.000 0.217 131 G C 1.590 176.491 174.900 0.002 0.000 1.158 131 G CA 0.818 45.953 45.100 0.059 0.000 0.771 131 G HN 0.498 nan 8.290 nan 0.000 0.545 132 Q N -0.741 119.031 119.800 -0.046 0.000 2.096 132 Q HA -0.174 3.772 4.340 -0.656 0.000 0.204 132 Q C 2.091 177.887 176.000 -0.340 0.000 0.982 132 Q CA 1.412 57.090 55.803 -0.209 0.000 0.850 132 Q CB -0.145 28.420 28.738 -0.289 0.000 0.901 132 Q HN 0.624 nan 8.270 nan 0.000 0.422 133 H N -2.134 116.856 119.070 -0.133 0.000 2.639 133 H HA 0.183 4.345 4.556 -0.657 0.000 0.267 133 H C -0.223 174.742 175.328 -0.605 0.000 0.958 133 H CA 0.166 55.974 56.048 -0.401 0.000 1.221 133 H CB 0.552 29.957 29.762 -0.594 0.000 1.446 133 H HN 0.093 nan 8.280 nan 0.000 0.512 134 F N 0.197 120.136 119.950 -0.018 0.000 2.598 134 F HA 0.398 4.537 4.527 -0.646 0.000 0.327 134 F C 1.012 176.781 175.800 -0.052 0.000 1.057 134 F CA -1.106 56.861 58.000 -0.055 0.000 0.957 134 F CB 1.231 40.175 39.000 -0.093 0.000 1.278 134 F HN -0.372 nan 8.300 nan 0.000 0.484 135 R N 1.713 122.312 120.500 0.165 0.000 4.860 135 R HA 0.363 4.309 4.340 -0.656 0.000 0.191 135 R C -0.747 175.586 176.300 0.056 0.000 1.936 135 R CA -0.166 55.976 56.100 0.071 0.000 1.609 135 R CB -0.791 29.534 30.300 0.042 0.000 1.392 135 R HN 0.525 nan 8.270 nan 0.000 0.844 136 A N 0.991 123.846 122.820 0.059 0.000 2.303 136 A HA 0.263 4.189 4.320 -0.656 0.000 0.320 136 A C -0.162 177.435 177.584 0.021 0.000 1.192 136 A CA -0.780 51.271 52.037 0.024 0.000 0.821 136 A CB 1.194 20.198 19.000 0.006 0.000 1.188 136 A HN 0.263 nan 8.150 nan 0.000 0.492 140 R N 1.573 122.081 120.500 0.012 0.000 2.487 140 R HA 0.517 4.463 4.340 -0.656 0.000 0.288 140 R C -1.298 175.045 176.300 0.071 0.000 1.394 140 R CA -0.095 56.024 56.100 0.033 0.000 1.155 140 R CB 1.376 31.693 30.300 0.027 0.000 1.156 140 R HN 0.427 nan 8.270 nan 0.000 0.553 141 Q N 0.795 120.657 119.800 0.104 0.000 2.375 141 Q HA 0.560 4.506 4.340 -0.656 0.000 0.271 141 Q C -0.785 175.432 176.000 0.362 0.000 1.074 141 Q CA -0.725 55.220 55.803 0.236 0.000 0.808 141 Q CB 2.982 31.877 28.738 0.263 0.000 1.327 141 Q HN 0.303 nan 8.270 nan 0.000 0.441 142 S N 1.169 117.115 115.700 0.409 0.000 2.667 142 S HA 0.730 4.806 4.470 -0.656 0.000 0.292 142 S C -1.349 173.398 174.600 0.246 0.000 1.126 142 S CA -0.673 57.723 58.200 0.325 0.000 0.881 142 S CB 1.561 64.795 63.200 0.058 0.000 1.132 142 S HN 0.586 nan 8.310 nan 0.000 0.492 143 I N 2.421 122.972 120.570 -0.032 0.000 2.692 143 I HA 0.674 4.450 4.170 -0.656 0.000 0.293 143 I C -1.961 174.184 176.117 0.046 0.000 1.200 143 I CA -0.789 60.472 61.300 -0.065 0.000 1.036 143 I CB 1.250 38.910 38.000 -0.566 0.000 1.258 143 I HN 0.700 nan 8.210 nan 0.000 0.421 144 F N 5.360 125.201 119.950 -0.181 0.000 2.715 144 F HA 1.029 5.206 4.527 -0.582 0.000 0.318 144 F C -0.512 175.122 175.800 -0.276 0.000 1.141 144 F CA -1.228 56.702 58.000 -0.116 0.000 0.950 144 F CB 1.001 40.085 39.000 0.140 0.000 1.374 144 F HN 0.614 nan 8.300 nan 0.000 0.477 145 G N -0.733 107.824 108.800 -0.405 0.000 2.356 145 G HA2 0.346 3.913 3.960 -0.656 0.000 0.294 145 G HA3 0.346 3.913 3.960 -0.656 0.000 0.294 145 G C -2.606 172.109 174.900 -0.307 0.000 1.423 145 G CA -0.900 43.725 45.100 -0.791 0.000 0.806 145 G HN 1.203 nan 8.290 nan 0.000 0.527 146 H N 0.467 119.289 119.070 -0.412 0.000 2.476 146 H HA 0.612 4.760 4.556 -0.680 0.000 0.328 146 H C 0.461 175.745 175.328 -0.073 0.000 1.073 146 H CA 0.508 56.488 56.048 -0.113 0.000 1.229 146 H CB 1.262 30.957 29.762 -0.112 0.000 1.432 146 H HN 1.044 nan 8.280 nan 0.000 0.477 150 G N 0.614 109.286 108.800 -0.213 0.000 2.403 150 G HA2 -0.047 3.519 3.960 -0.656 0.000 0.216 150 G HA3 -0.047 3.519 3.960 -0.656 0.000 0.216 150 G C 1.377 176.173 174.900 -0.173 0.000 1.154 150 G CA 1.824 46.819 45.100 -0.174 0.000 0.784 150 G HN 0.663 nan 8.290 nan 0.000 0.538 151 H N 0.707 119.671 119.070 -0.176 0.000 2.290 151 H HA -0.012 4.148 4.556 -0.659 0.000 0.298 151 H C 2.600 177.855 175.328 -0.123 0.000 1.087 151 H CA 2.345 58.321 56.048 -0.120 0.000 1.291 151 H CB -0.752 28.995 29.762 -0.025 0.000 1.369 151 H HN 0.186 nan 8.280 nan 0.000 0.492 152 G N 1.083 109.575 108.800 -0.514 0.000 2.459 152 G HA2 -0.191 3.375 3.960 -0.656 0.000 0.217 152 G HA3 -0.191 3.375 3.960 -0.656 0.000 0.217 152 G C 1.073 175.654 174.900 -0.531 0.000 1.183 152 G CA 1.065 45.773 45.100 -0.653 0.000 0.776 152 G HN 0.801 nan 8.290 nan 0.000 0.552 156 I N 2.811 123.322 120.570 -0.098 0.000 2.226 156 I HA -0.018 3.759 4.170 -0.656 0.000 0.245 156 I C 3.121 179.181 176.117 -0.096 0.000 1.100 156 I CA 1.764 63.039 61.300 -0.041 0.000 1.374 156 I CB -0.387 37.470 38.000 -0.238 0.000 1.057 156 I HN 0.559 nan 8.210 nan 0.000 0.413 157 A N 0.800 123.445 122.820 -0.291 0.000 1.877 157 A HA -0.155 3.772 4.320 -0.656 0.000 0.216 157 A C 2.273 179.838 177.584 -0.032 0.000 1.186 157 A CA 1.358 53.173 52.037 -0.371 0.000 0.620 157 A CB -0.881 17.523 19.000 -0.994 0.000 0.822 157 A HN 0.369 nan 8.150 nan 0.000 0.443 158 L N -0.902 120.349 121.223 0.046 0.000 2.131 158 L HA -0.176 3.770 4.340 -0.656 0.000 0.210 158 L C 2.408 179.388 176.870 0.182 0.000 1.092 158 L CA 1.564 56.535 54.840 0.218 0.000 0.759 158 L CB -0.280 41.906 42.059 0.212 0.000 0.903 158 L HN 0.342 nan 8.230 nan 0.000 0.435 159 K N -0.476 120.003 120.400 0.131 0.000 2.361 159 K HA 0.065 3.991 4.320 -0.656 0.000 0.196 159 K C 0.174 176.879 176.600 0.175 0.000 1.039 159 K CA 0.389 56.750 56.287 0.124 0.000 1.001 159 K CB 0.263 32.814 32.500 0.085 0.000 0.795 159 K HN 0.285 nan 8.250 nan 0.000 0.495 160 N N 0.780 119.619 118.700 0.232 0.000 2.672 160 N HA 0.089 4.435 4.740 -0.656 0.000 0.295 160 N C -2.417 173.292 175.510 0.332 0.000 1.924 160 N CA -0.764 52.437 53.050 0.253 0.000 0.851 160 N CB 1.404 40.075 38.487 0.308 0.000 1.281 160 N HN -0.010 nan 8.380 nan 0.000 0.494 161 P HA -0.101 nan 4.420 nan 0.000 0.218 161 P C 0.782 178.234 177.300 0.253 0.000 1.149 161 P CA 1.324 64.680 63.100 0.426 0.000 0.817 161 P CB 0.525 32.396 31.700 0.286 0.000 0.785 162 E N -0.150 120.124 120.200 0.123 0.000 2.427 162 E HA -0.023 3.933 4.350 -0.656 0.000 0.196 162 E C 1.984 178.566 176.600 -0.031 0.000 1.028 162 E CA 0.376 56.795 56.400 0.033 0.000 0.864 162 E CB -0.284 29.420 29.700 0.007 0.000 0.813 162 E HN 0.438 nan 8.360 nan 0.000 0.514 163 R N -0.264 120.184 120.500 -0.088 0.000 2.173 163 R HA 0.143 4.089 4.340 -0.656 0.000 0.208 163 R C 0.190 176.122 176.300 -0.613 0.000 1.035 163 R CA 0.379 56.227 56.100 -0.419 0.000 1.004 163 R CB 0.270 30.163 30.300 -0.679 0.000 0.917 163 R HN 0.019 nan 8.270 nan 0.000 0.462 164 F N 0.537 120.573 119.950 0.143 0.000 2.493 164 F HA 0.336 4.492 4.527 -0.617 0.000 0.329 164 F C 1.029 176.990 175.800 0.268 0.000 1.126 164 F CA -1.020 57.099 58.000 0.197 0.000 0.937 164 F CB 1.692 40.793 39.000 0.168 0.000 1.146 164 F HN -0.420 nan 8.300 nan 0.000 0.442 165 K N 0.815 121.416 120.400 0.336 0.000 2.296 165 K HA 0.076 4.003 4.320 -0.656 0.000 0.200 165 K C 0.173 176.929 176.600 0.260 0.000 1.048 165 K CA 0.509 56.912 56.287 0.193 0.000 0.966 165 K CB -0.062 32.505 32.500 0.112 0.000 0.754 165 K HN 0.689 nan 8.250 nan 0.000 0.466 166 S N -1.342 114.661 115.700 0.506 0.000 2.587 166 S HA 0.444 4.521 4.470 -0.656 0.000 0.269 166 S C -1.211 173.744 174.600 0.590 0.000 1.154 166 S CA -1.168 57.391 58.200 0.600 0.000 0.824 166 S CB 1.841 65.350 63.200 0.515 0.000 1.118 166 S HN 0.161 nan 8.310 nan 0.000 0.462 167 C N 1.985 121.616 119.300 0.552 0.000 2.782 167 C HA 0.935 5.001 4.460 -0.656 0.000 0.328 167 C C -0.518 174.643 174.990 0.285 0.000 1.145 167 C CA 0.637 59.806 59.018 0.253 0.000 1.358 167 C CB 0.780 28.321 27.740 -0.331 0.000 1.841 167 C HN 1.639 nan 8.230 nan 0.000 0.477 168 S N 3.575 119.437 115.700 0.270 0.000 2.638 168 S HA 0.982 5.058 4.470 -0.656 0.000 0.274 168 S C -0.897 173.764 174.600 0.102 0.000 1.157 168 S CA -0.008 58.202 58.200 0.016 0.000 0.826 168 S CB 1.728 64.729 63.200 -0.332 0.000 1.139 168 S HN 2.331 nan 8.310 nan 0.000 0.474 169 A N 0.448 123.247 122.820 -0.037 0.000 2.604 169 A HA 0.744 4.670 4.320 -0.656 0.000 0.295 169 A C -1.923 175.547 177.584 -0.191 0.000 1.067 169 A CA -0.775 51.206 52.037 -0.093 0.000 0.683 169 A CB 0.787 19.737 19.000 -0.083 0.000 1.281 169 A HN 0.766 nan 8.150 nan 0.000 0.407 170 F N 1.416 121.416 119.950 0.083 0.000 2.402 170 F HA 0.566 4.675 4.527 -0.698 0.000 0.355 170 F C 1.101 177.079 175.800 0.296 0.000 1.123 170 F CA 0.449 58.549 58.000 0.167 0.000 1.021 170 F CB 1.941 40.920 39.000 -0.035 0.000 1.160 170 F HN 1.325 nan 8.300 nan 0.000 0.451 171 A N 3.282 126.388 122.820 0.477 0.000 2.466 171 A HA -0.173 3.753 4.320 -0.656 0.000 0.295 171 A C -2.545 175.178 177.584 0.231 0.000 1.465 171 A CA -0.398 51.847 52.037 0.347 0.000 0.744 171 A CB -1.988 17.276 19.000 0.440 0.000 1.098 171 A HN 0.355 nan 8.150 nan 0.000 0.402 172 P HA 0.363 nan 4.420 nan 0.000 0.274 172 P C 0.005 177.336 177.300 0.051 0.000 1.231 172 P CA -0.099 63.015 63.100 0.024 0.000 0.790 172 P CB 0.596 32.242 31.700 -0.091 0.000 0.951 173 I N 2.772 123.379 120.570 0.061 0.000 2.311 173 I HA -0.016 3.760 4.170 -0.656 0.000 0.297 173 I C 1.805 177.936 176.117 0.022 0.000 1.131 173 I CA -0.214 61.135 61.300 0.082 0.000 1.289 173 I CB 0.493 38.525 38.000 0.053 0.000 1.446 173 I HN 0.175 nan 8.210 nan 0.000 0.524 174 V N 3.029 122.920 119.914 -0.038 0.000 3.235 174 V HA 0.268 3.994 4.120 -0.656 0.000 0.259 174 V C 1.136 177.234 176.094 0.006 0.000 1.133 174 V CA 0.891 63.142 62.300 -0.083 0.000 1.128 174 V CB 0.033 31.774 31.823 -0.136 0.000 0.757 174 V HN 0.708 nan 8.190 nan 0.000 0.469 175 A N 1.252 124.079 122.820 0.012 0.000 3.317 175 A HA 0.653 4.579 4.320 -0.656 0.000 0.307 175 A C -1.307 176.301 177.584 0.040 0.000 1.003 175 A CA -0.755 51.307 52.037 0.041 0.000 0.882 175 A CB 0.345 19.360 19.000 0.024 0.000 1.136 175 A HN 0.355 nan 8.150 nan 0.000 0.488 176 P HA -0.105 nan 4.420 nan 0.000 0.225 176 P C 1.290 178.560 177.300 -0.051 0.000 1.148 176 P CA 1.207 64.261 63.100 -0.078 0.000 0.779 176 P CB 0.220 31.752 31.700 -0.280 0.000 0.780 177 S N 0.137 115.883 115.700 0.076 0.000 2.442 177 S HA -0.054 4.022 4.470 -0.656 0.000 0.236 177 S C 1.664 176.407 174.600 0.239 0.000 1.007 177 S CA 1.582 59.941 58.200 0.265 0.000 0.965 177 S CB -0.499 62.911 63.200 0.350 0.000 0.773 177 S HN 0.413 nan 8.310 nan 0.000 0.504 178 S N -0.380 115.397 115.700 0.128 0.000 2.900 178 S HA 0.634 4.710 4.470 -0.656 0.000 0.253 178 S C 0.087 174.734 174.600 0.078 0.000 1.029 178 S CA -0.387 57.875 58.200 0.103 0.000 1.096 178 S CB 0.419 63.669 63.200 0.084 0.000 1.067 178 S HN 0.349 nan 8.310 nan 0.000 0.610 179 A N 2.399 125.267 122.820 0.081 0.000 2.309 179 A HA 0.542 4.468 4.320 -0.656 0.000 0.298 179 A C 1.220 178.878 177.584 0.125 0.000 1.165 179 A CA -0.182 51.924 52.037 0.114 0.000 0.821 179 A CB 0.435 19.563 19.000 0.213 0.000 1.102 179 A HN 0.338 nan 8.150 nan 0.000 0.500 180 D N 2.011 122.456 120.400 0.074 0.000 2.133 180 D HA -0.240 4.006 4.640 -0.656 0.000 0.195 180 D C 1.211 177.576 176.300 0.108 0.000 0.997 180 D CA 2.022 56.047 54.000 0.041 0.000 0.840 180 D CB -0.450 40.333 40.800 -0.029 0.000 0.947 180 D HN 0.765 nan 8.370 nan 0.000 0.452 181 W N 1.316 122.544 121.300 -0.119 0.000 3.139 181 W HA 0.388 4.670 4.660 -0.630 0.000 0.260 181 W C 1.365 177.765 176.519 -0.198 0.000 1.312 181 W CA 0.385 57.618 57.345 -0.186 0.000 1.606 181 W CB -1.487 27.845 29.460 -0.214 0.000 1.118 181 W HN 0.192 nan 8.180 nan 0.000 0.675 182 S N -1.083 114.609 115.700 -0.014 0.000 2.575 182 S HA 0.035 4.112 4.470 -0.656 0.000 0.230 182 S C 1.557 175.802 174.600 -0.593 0.000 1.062 182 S CA 0.435 58.320 58.200 -0.525 0.000 0.913 182 S CB -0.102 62.841 63.200 -0.428 0.000 0.837 182 S HN 0.217 nan 8.310 nan 0.000 0.487 183 E N 2.634 122.659 120.200 -0.291 0.000 2.058 183 E HA -0.089 3.867 4.350 -0.656 0.000 0.194 183 E C -0.931 175.466 176.600 -0.337 0.000 0.997 183 E CA 1.700 57.952 56.400 -0.247 0.000 0.801 183 E CB -0.782 28.925 29.700 0.012 0.000 0.746 183 E HN 0.439 nan 8.360 nan 0.000 0.450 184 P HA -0.132 nan 4.420 nan 0.000 0.217 184 P C 0.941 177.948 177.300 -0.489 0.000 1.150 184 P CA 1.991 64.916 63.100 -0.291 0.000 0.832 184 P CB -0.082 31.477 31.700 -0.235 0.000 0.787 185 A N -0.483 121.943 122.820 -0.657 0.000 1.902 185 A HA -0.167 3.759 4.320 -0.656 0.000 0.217 185 A C 2.232 179.276 177.584 -0.900 0.000 1.181 185 A CA 1.427 52.930 52.037 -0.889 0.000 0.623 185 A CB -1.660 16.729 19.000 -1.020 0.000 0.818 185 A HN 0.099 nan 8.150 nan 0.000 0.443 186 L N -0.890 119.751 121.223 -0.970 0.000 2.042 186 L HA -0.232 3.714 4.340 -0.656 0.000 0.210 186 L C 2.688 178.986 176.870 -0.953 0.000 1.076 186 L CA 1.981 56.134 54.840 -1.146 0.000 0.749 186 L CB -0.538 40.447 42.059 -1.789 0.000 0.893 186 L HN 0.623 nan 8.230 nan 0.000 0.432 187 E N 0.413 120.225 120.200 -0.646 0.000 2.110 187 E HA -0.226 3.730 4.350 -0.656 0.000 0.193 187 E C 2.171 178.690 176.600 -0.134 0.000 0.988 187 E CA 1.150 57.526 56.400 -0.041 0.000 0.804 187 E CB 0.178 29.965 29.700 0.144 0.000 0.745 187 E HN 0.354 nan 8.360 nan 0.000 0.458 188 K N -0.512 119.666 120.400 -0.370 0.000 2.025 188 K HA -0.137 3.790 4.320 -0.656 0.000 0.207 188 K C 2.090 178.478 176.600 -0.354 0.000 1.049 188 K CA 1.444 57.493 56.287 -0.397 0.000 0.933 188 K CB -0.213 31.872 32.500 -0.692 0.000 0.714 188 K HN 0.326 nan 8.250 nan 0.000 0.438 189 Y N 0.439 120.479 120.300 -0.433 0.000 2.263 189 Y HA -0.082 4.077 4.550 -0.652 0.000 0.292 189 Y C 2.053 177.880 175.900 -0.122 0.000 1.130 189 Y CA 0.545 58.445 58.100 -0.333 0.000 1.179 189 Y CB 0.213 38.406 38.460 -0.445 0.000 0.998 189 Y HN -0.053 nan 8.280 nan 0.000 0.532 190 L N -1.622 119.612 121.223 0.017 0.000 2.672 190 L HA 0.406 4.353 4.340 -0.656 0.000 0.236 190 L C 0.575 177.580 176.870 0.225 0.000 1.092 190 L CA 0.255 55.157 54.840 0.104 0.000 0.887 190 L CB 0.661 42.742 42.059 0.037 0.000 1.168 190 L HN 0.261 nan 8.230 nan 0.000 0.502 191 G N -0.604 108.330 108.800 0.225 0.000 2.570 191 G HA2 -0.019 3.548 3.960 -0.656 0.000 0.686 191 G HA3 -0.019 3.548 3.960 -0.656 0.000 0.686 191 G C 0.376 175.468 174.900 0.319 0.000 1.257 191 G CA -0.346 44.889 45.100 0.225 0.000 0.846 191 G HN 0.012 nan 8.290 nan 0.000 0.627 192 A N -0.358 122.565 122.820 0.172 0.000 2.019 192 A HA 0.216 4.143 4.320 -0.656 0.000 0.219 192 A C 1.281 178.841 177.584 -0.039 0.000 1.164 192 A CA 2.262 54.359 52.037 0.100 0.000 0.644 192 A CB -0.302 18.724 19.000 0.043 0.000 0.805 192 A HN 1.219 nan 8.150 nan 0.000 0.449 193 D N -0.475 119.907 120.400 -0.030 0.000 2.338 193 D HA 0.217 4.464 4.640 -0.656 0.000 0.255 193 D C 1.052 177.143 176.300 -0.348 0.000 1.237 193 D CA -0.061 53.854 54.000 -0.140 0.000 0.883 193 D CB 0.444 41.213 40.800 -0.052 0.000 1.087 193 D HN 0.254 nan 8.370 nan 0.000 0.485 194 R N 3.034 123.155 120.500 -0.632 0.000 2.307 194 R HA 0.073 4.020 4.340 -0.656 0.000 0.199 194 R C 1.821 177.772 176.300 -0.581 0.000 1.000 194 R CA 0.632 56.012 56.100 -1.199 0.000 1.023 194 R CB 0.134 29.769 30.300 -1.108 0.000 0.908 194 R HN 0.461 nan 8.270 nan 0.000 0.473 195 A N 1.510 124.170 122.820 -0.266 0.000 1.902 195 A HA -0.118 3.808 4.320 -0.656 0.000 0.217 195 A C 2.343 179.941 177.584 0.024 0.000 1.181 195 A CA 1.655 53.637 52.037 -0.092 0.000 0.623 195 A CB -0.520 18.445 19.000 -0.060 0.000 0.818 195 A HN 0.356 nan 8.150 nan 0.000 0.443 196 A N -1.622 121.256 122.820 0.096 0.000 2.125 196 A HA -0.090 3.836 4.320 -0.656 0.000 0.219 196 A C 1.728 179.548 177.584 0.393 0.000 1.156 196 A CA 1.268 53.441 52.037 0.227 0.000 0.671 196 A CB -0.773 18.381 19.000 0.257 0.000 0.794 196 A HN 0.741 nan 8.150 nan 0.000 0.459 197 W N 0.226 121.573 121.300 0.077 0.000 2.519 197 W HA 0.043 4.315 4.660 -0.647 0.000 0.266 197 W C 2.127 178.699 176.519 0.089 0.000 1.253 197 W CA 0.327 57.738 57.345 0.110 0.000 1.274 197 W CB -0.601 28.887 29.460 0.046 0.000 1.114 197 W HN 0.348 nan 8.180 nan 0.000 0.596 198 R N 0.259 120.905 120.500 0.244 0.000 2.193 198 R HA -0.085 3.861 4.340 -0.656 0.000 0.229 198 R C 1.756 178.075 176.300 0.031 0.000 1.110 198 R CA 0.918 57.090 56.100 0.121 0.000 0.988 198 R CB -0.364 29.973 30.300 0.061 0.000 0.871 198 R HN 0.177 nan 8.270 nan 0.000 0.458 199 R N -0.483 119.975 120.500 -0.070 0.000 2.310 199 R HA 0.021 3.967 4.340 -0.656 0.000 0.202 199 R C 0.157 176.117 176.300 -0.567 0.000 0.933 199 R CA 0.503 56.407 56.100 -0.326 0.000 1.054 199 R CB 0.448 30.484 30.300 -0.440 0.000 0.985 199 R HN 0.309 nan 8.270 nan 0.000 0.489 200 Y N -0.693 119.637 120.300 0.050 0.000 2.715 200 Y HA 0.235 4.386 4.550 -0.665 0.000 0.255 200 Y C -0.270 175.744 175.900 0.189 0.000 1.139 200 Y CA -0.672 57.484 58.100 0.094 0.000 1.151 200 Y CB 0.942 39.443 38.460 0.067 0.000 1.201 200 Y HN -0.135 nan 8.280 nan 0.000 0.556 201 D N 0.314 120.847 120.400 0.221 0.000 2.686 201 D HA 0.360 4.607 4.640 -0.656 0.000 0.249 201 D C 0.628 177.008 176.300 0.133 0.000 1.260 201 D CA 0.080 54.197 54.000 0.194 0.000 0.910 201 D CB 2.061 42.967 40.800 0.176 0.000 1.323 201 D HN 0.237 nan 8.370 nan 0.000 0.561 202 A N 2.901 125.790 122.820 0.115 0.000 1.892 202 A HA -0.207 3.719 4.320 -0.656 0.000 0.218 202 A C 2.269 179.965 177.584 0.188 0.000 1.188 202 A CA 1.622 53.702 52.037 0.071 0.000 0.631 202 A CB -0.658 18.269 19.000 -0.122 0.000 0.822 202 A HN 0.770 nan 8.150 nan 0.000 0.447 203 C N -0.956 118.462 119.300 0.196 0.000 2.432 203 C HA -0.048 4.018 4.460 -0.656 0.000 0.277 203 C C 3.260 178.315 174.990 0.108 0.000 1.249 203 C CA 1.246 60.370 59.018 0.176 0.000 1.725 203 C CB -1.312 26.509 27.740 0.135 0.000 2.028 203 C HN 0.621 nan 8.230 nan 0.000 0.477 204 S N 0.999 116.759 115.700 0.100 0.000 2.382 204 S HA -0.085 3.992 4.470 -0.656 0.000 0.228 204 S C 1.719 176.359 174.600 0.065 0.000 1.027 204 S CA 1.175 59.421 58.200 0.077 0.000 0.991 204 S CB -0.370 62.882 63.200 0.087 0.000 0.823 204 S HN 0.550 nan 8.310 nan 0.000 0.469 205 L N 0.883 122.151 121.223 0.075 0.000 2.046 205 L HA -0.087 3.859 4.340 -0.656 0.000 0.208 205 L C 2.301 179.222 176.870 0.084 0.000 1.077 205 L CA 0.835 55.714 54.840 0.065 0.000 0.747 205 L CB -0.526 41.571 42.059 0.064 0.000 0.896 205 L HN 0.195 nan 8.230 nan 0.000 0.432 206 V N -0.379 119.600 119.914 0.107 0.000 2.307 206 V HA -0.276 3.450 4.120 -0.656 0.000 0.245 206 V C 2.326 178.449 176.094 0.047 0.000 1.045 206 V CA 1.751 64.105 62.300 0.089 0.000 1.024 206 V CB -0.476 31.381 31.823 0.056 0.000 0.651 206 V HN 0.446 nan 8.190 nan 0.000 0.449 207 E N 0.062 120.284 120.200 0.037 0.000 2.130 207 E HA -0.263 3.693 4.350 -0.656 0.000 0.196 207 E C 1.502 178.117 176.600 0.026 0.000 0.998 207 E CA 1.592 58.007 56.400 0.025 0.000 0.806 207 E CB -0.157 29.558 29.700 0.026 0.000 0.738 207 E HN 0.602 nan 8.360 nan 0.000 0.459 208 D N -1.486 118.934 120.400 0.032 0.000 2.340 208 D HA 0.072 4.318 4.640 -0.656 0.000 0.220 208 D C 0.948 177.267 176.300 0.032 0.000 1.039 208 D CA 0.789 54.805 54.000 0.027 0.000 0.866 208 D CB 0.864 41.677 40.800 0.022 0.000 0.913 208 D HN 0.324 nan 8.370 nan 0.000 0.523 209 G N 0.157 108.982 108.800 0.042 0.000 2.163 209 G HA2 -0.154 3.412 3.960 -0.656 0.000 0.213 209 G HA3 -0.154 3.412 3.960 -0.656 0.000 0.213 209 G C 0.492 175.432 174.900 0.067 0.000 0.991 209 G CA -0.037 45.091 45.100 0.047 0.000 0.653 209 G HN 0.559 nan 8.290 nan 0.000 0.518 210 A N 0.342 123.212 122.820 0.084 0.000 2.425 210 A HA 0.772 4.698 4.320 -0.656 0.000 0.249 210 A C 0.617 178.303 177.584 0.169 0.000 1.084 210 A CA 0.238 52.347 52.037 0.119 0.000 0.781 210 A CB 0.473 19.545 19.000 0.120 0.000 1.019 210 A HN 0.376 nan 8.150 nan 0.000 0.490 211 R N 0.375 120.993 120.500 0.197 0.000 2.795 211 R HA 0.669 4.615 4.340 -0.656 0.000 0.275 211 R C -1.866 174.635 176.300 0.335 0.000 0.981 211 R CA -0.489 55.752 56.100 0.235 0.000 0.917 211 R CB 1.777 32.159 30.300 0.137 0.000 1.202 211 R HN 0.705 nan 8.270 nan 0.000 0.469 212 F N 1.657 121.707 119.950 0.168 0.000 2.619 212 F HA 0.407 4.554 4.527 -0.634 0.000 0.308 212 F C -1.793 173.995 175.800 -0.020 0.000 1.097 212 F CA -2.119 55.912 58.000 0.052 0.000 0.953 212 F CB 2.071 41.068 39.000 -0.006 0.000 1.287 212 F HN 0.263 nan 8.300 nan 0.000 0.446 213 P HA -0.113 nan 4.420 nan 0.000 0.214 213 P C -1.104 176.112 177.300 -0.139 0.000 1.169 213 P CA 1.711 64.575 63.100 -0.394 0.000 0.908 213 P CB 0.107 31.489 31.700 -0.530 0.000 0.791 214 E N -3.663 116.461 120.200 -0.127 0.000 2.429 214 E HA 0.514 4.470 4.350 -0.656 0.000 0.280 214 E C -1.463 175.166 176.600 0.048 0.000 1.068 214 E CA -0.856 55.618 56.400 0.123 0.000 0.837 214 E CB 0.525 30.350 29.700 0.209 0.000 1.357 214 E HN -0.138 nan 8.360 nan 0.000 0.455 215 F N 0.430 120.628 119.950 0.414 0.000 2.578 215 F HA 0.462 4.586 4.527 -0.671 0.000 0.311 215 F C -0.935 174.800 175.800 -0.109 0.000 1.094 215 F CA -1.094 57.030 58.000 0.206 0.000 0.923 215 F CB 2.090 41.162 39.000 0.120 0.000 1.230 215 F HN 0.417 nan 8.300 nan 0.000 0.450 216 L N 4.696 125.625 121.223 -0.490 0.000 2.282 216 L HA 0.697 4.643 4.340 -0.656 0.000 0.288 216 L C -1.133 175.455 176.870 -0.469 0.000 1.033 216 L CA -0.259 54.010 54.840 -0.950 0.000 0.807 216 L CB 0.625 41.390 42.059 -2.156 0.000 1.209 216 L HN 0.493 nan 8.230 nan 0.000 0.423 217 I N 4.672 125.083 120.570 -0.266 0.000 2.447 217 I HA 0.352 4.128 4.170 -0.656 0.000 0.287 217 I C -0.984 175.105 176.117 -0.046 0.000 1.023 217 I CA -0.608 60.619 61.300 -0.120 0.000 1.083 217 I CB 1.734 39.694 38.000 -0.066 0.000 1.245 217 I HN 0.506 nan 8.210 nan 0.000 0.434 218 D N 5.330 125.765 120.400 0.059 0.000 2.168 218 D HA 0.427 4.673 4.640 -0.656 0.000 0.246 218 D C -0.630 175.929 176.300 0.431 0.000 1.050 218 D CA -0.233 53.908 54.000 0.235 0.000 0.857 218 D CB 2.284 43.216 40.800 0.219 0.000 1.169 218 D HN 0.322 nan 8.370 nan 0.000 0.453 219 Q N 0.463 120.466 119.800 0.338 0.000 2.271 219 Q HA 0.525 4.471 4.340 -0.656 0.000 0.268 219 Q C -0.822 175.168 176.000 -0.016 0.000 1.021 219 Q CA -0.798 55.093 55.803 0.147 0.000 0.802 219 Q CB 1.816 30.617 28.738 0.104 0.000 1.282 219 Q HN 0.459 nan 8.270 nan 0.000 0.431 220 G N 2.758 111.312 108.800 -0.410 0.000 2.403 220 G HA2 0.221 3.787 3.960 -0.656 0.000 0.259 220 G HA3 0.221 3.787 3.960 -0.656 0.000 0.259 220 G C -0.016 174.876 174.900 -0.012 0.000 1.244 220 G CA -0.439 44.535 45.100 -0.210 0.000 0.849 220 G HN 0.789 nan 8.290 nan 0.000 0.532 221 K N 1.709 122.154 120.400 0.074 0.000 2.217 221 K HA 0.004 3.930 4.320 -0.656 0.000 0.202 221 K C 2.142 178.772 176.600 0.051 0.000 1.051 221 K CA 1.036 57.365 56.287 0.071 0.000 0.952 221 K CB 0.259 32.806 32.500 0.078 0.000 0.736 221 K HN 0.457 nan 8.250 nan 0.000 0.453 222 A N 1.531 124.379 122.820 0.046 0.000 2.337 222 A HA -0.018 3.908 4.320 -0.656 0.000 0.227 222 A C 0.008 177.595 177.584 0.005 0.000 1.259 222 A CA -0.172 51.877 52.037 0.019 0.000 0.870 222 A CB -0.089 18.921 19.000 0.016 0.000 0.927 222 A HN 0.081 nan 8.150 nan 0.000 0.497 223 D N 0.849 121.261 120.400 0.020 0.000 2.358 223 D HA 0.078 4.324 4.640 -0.656 0.000 0.258 223 D C 1.459 177.724 176.300 -0.058 0.000 1.223 223 D CA 0.776 54.803 54.000 0.046 0.000 0.886 223 D CB 1.024 41.898 40.800 0.123 0.000 1.120 223 D HN 0.293 nan 8.370 nan 0.000 0.482 224 S N 3.099 118.656 115.700 -0.237 0.000 2.474 224 S HA -0.129 3.947 4.470 -0.656 0.000 0.235 224 S C 1.523 175.792 174.600 -0.551 0.000 0.997 224 S CA 0.481 58.414 58.200 -0.444 0.000 0.949 224 S CB -0.389 62.443 63.200 -0.612 0.000 0.766 224 S HN 0.511 nan 8.310 nan 0.000 0.517 225 F N 0.455 120.277 119.950 -0.213 0.000 2.727 225 F HA 0.396 4.537 4.527 -0.644 0.000 0.302 225 F C 1.692 177.349 175.800 -0.238 0.000 1.097 225 F CA -0.534 57.225 58.000 -0.402 0.000 1.330 225 F CB -0.088 38.473 39.000 -0.731 0.000 1.084 225 F HN 0.193 nan 8.300 nan 0.000 0.578 226 L N 0.538 121.785 121.223 0.040 0.000 1.989 226 L HA -0.173 3.773 4.340 -0.656 0.000 0.211 226 L C 2.321 179.281 176.870 0.150 0.000 1.071 226 L CA 2.028 56.934 54.840 0.110 0.000 0.749 226 L CB -0.493 41.660 42.059 0.157 0.000 0.890 226 L HN -0.051 nan 8.230 nan 0.000 0.431 227 E N 0.004 120.302 120.200 0.164 0.000 2.072 227 E HA -0.173 3.783 4.350 -0.656 0.000 0.191 227 E C 2.182 178.881 176.600 0.165 0.000 0.985 227 E CA 1.412 57.967 56.400 0.259 0.000 0.801 227 E CB -0.090 29.695 29.700 0.142 0.000 0.750 227 E HN 0.576 nan 8.360 nan 0.000 0.452 228 K N -1.027 119.388 120.400 0.026 0.000 2.335 228 K HA 0.150 4.077 4.320 -0.656 0.000 0.195 228 K C 1.841 178.385 176.600 -0.093 0.000 1.058 228 K CA 0.606 56.879 56.287 -0.023 0.000 0.988 228 K CB 0.719 33.181 32.500 -0.063 0.000 0.880 228 K HN 0.077 nan 8.250 nan 0.000 0.513 229 G N 0.032 108.721 108.800 -0.184 0.000 2.743 229 G HA2 0.086 3.652 3.960 -0.656 0.000 0.206 229 G HA3 0.086 3.652 3.960 -0.656 0.000 0.206 229 G C 1.213 176.205 174.900 0.153 0.000 1.115 229 G CA -0.008 44.938 45.100 -0.256 0.000 0.782 229 G HN -0.031 nan 8.290 nan 0.000 0.524 230 L N -1.439 119.802 121.223 0.030 0.000 2.675 230 L HA 0.355 4.301 4.340 -0.656 0.000 0.178 230 L C 0.866 177.591 176.870 -0.241 0.000 1.135 230 L CA -0.357 54.498 54.840 0.024 0.000 0.855 230 L CB 0.105 42.223 42.059 0.098 0.000 1.235 230 L HN -0.018 nan 8.230 nan 0.000 0.499 231 R N 0.135 120.288 120.500 -0.579 0.000 3.188 231 R HA -0.147 3.799 4.340 -0.656 0.000 0.247 231 R C -2.017 173.563 176.300 -1.199 0.000 0.918 231 R CA 0.194 55.384 56.100 -1.516 0.000 0.629 231 R CB -1.565 28.131 30.300 -1.006 0.000 1.087 231 R HN 0.312 nan 8.270 nan 0.000 0.462 232 P HA -0.207 nan 4.420 nan 0.000 0.219 232 P C 1.206 178.454 177.300 -0.086 0.000 1.146 232 P CA 1.611 64.573 63.100 -0.230 0.000 0.808 232 P CB -0.196 31.486 31.700 -0.029 0.000 0.779 233 W N 0.299 121.651 121.300 0.086 0.000 2.364 233 W HA -0.064 4.208 4.660 -0.646 0.000 0.281 233 W C 1.858 178.419 176.519 0.069 0.000 1.219 233 W CA 0.307 57.692 57.345 0.067 0.000 1.220 233 W CB -2.024 27.461 29.460 0.042 0.000 1.127 233 W HN -0.198 nan 8.180 nan 0.000 0.556 234 L N -0.498 120.644 121.223 -0.135 0.000 2.141 234 L HA -0.140 3.807 4.340 -0.656 0.000 0.209 234 L C 2.516 179.421 176.870 0.058 0.000 1.094 234 L CA 1.360 56.199 54.840 -0.002 0.000 0.763 234 L CB -0.880 41.124 42.059 -0.092 0.000 0.908 234 L HN 0.036 nan 8.230 nan 0.000 0.437 235 F N 1.022 120.916 119.950 -0.093 0.000 2.206 235 F HA -0.136 4.009 4.527 -0.636 0.000 0.298 235 F C 2.402 178.190 175.800 -0.019 0.000 1.090 235 F CA 1.297 59.251 58.000 -0.077 0.000 1.323 235 F CB -0.066 38.850 39.000 -0.140 0.000 1.028 235 F HN 0.029 nan 8.300 nan 0.000 0.492 236 E N 0.094 120.312 120.200 0.030 0.000 2.085 236 E HA -0.261 3.695 4.350 -0.656 0.000 0.194 236 E C 2.061 178.629 176.600 -0.053 0.000 0.994 236 E CA 1.823 58.218 56.400 -0.008 0.000 0.801 236 E CB -0.235 29.531 29.700 0.110 0.000 0.743 236 E HN 0.579 nan 8.360 nan 0.000 0.453 237 E N 0.438 120.640 120.200 0.004 0.000 2.051 237 E HA -0.178 3.779 4.350 -0.656 0.000 0.192 237 E C 2.095 178.656 176.600 -0.066 0.000 0.991 237 E CA 0.912 57.313 56.400 0.003 0.000 0.799 237 E CB -0.132 29.608 29.700 0.065 0.000 0.748 237 E HN 0.225 nan 8.360 nan 0.000 0.449 238 A N 1.748 124.492 122.820 -0.126 0.000 1.908 238 A HA -0.175 3.751 4.320 -0.656 0.000 0.218 238 A C 2.279 179.731 177.584 -0.219 0.000 1.181 238 A CA 1.507 53.450 52.037 -0.158 0.000 0.627 238 A CB -0.868 18.038 19.000 -0.157 0.000 0.818 238 A HN 0.428 nan 8.150 nan 0.000 0.445 239 I N -3.266 117.085 120.570 -0.366 0.000 3.428 239 I HA 0.107 3.883 4.170 -0.656 0.000 0.286 239 I C 0.292 176.335 176.117 -0.124 0.000 1.287 239 I CA 0.017 61.148 61.300 -0.281 0.000 1.396 239 I CB -0.199 37.557 38.000 -0.406 0.000 1.062 239 I HN -0.052 nan 8.210 nan 0.000 0.471 240 K N 2.621 122.966 120.400 -0.093 0.000 2.484 240 K HA 0.176 4.102 4.320 -0.656 0.000 0.280 240 K C 1.188 177.772 176.600 -0.027 0.000 1.013 240 K CA 0.997 57.260 56.287 -0.040 0.000 1.029 240 K CB 0.234 32.720 32.500 -0.023 0.000 0.902 240 K HN 0.548 nan 8.250 nan 0.000 0.481 241 G N 1.925 110.717 108.800 -0.012 0.000 2.159 241 G HA2 -0.291 3.275 3.960 -0.656 0.000 0.256 241 G HA3 -0.291 3.275 3.960 -0.656 0.000 0.256 241 G C 0.253 175.152 174.900 -0.001 0.000 0.977 241 G CA 0.705 45.802 45.100 -0.004 0.000 0.652 241 G HN 0.728 nan 8.290 nan 0.000 0.531 242 T N -3.493 111.059 114.554 -0.003 0.000 2.938 242 T HA 0.639 4.595 4.350 -0.656 0.000 0.285 242 T C 0.456 175.170 174.700 0.023 0.000 1.028 242 T CA 0.204 62.310 62.100 0.010 0.000 1.005 242 T CB 1.941 70.814 68.868 0.009 0.000 1.157 242 T HN -0.183 nan 8.240 nan 0.000 0.550 243 D N -0.001 120.420 120.400 0.035 0.000 2.349 243 D HA 0.232 4.478 4.640 -0.656 0.000 0.224 243 D C 0.433 176.771 176.300 0.064 0.000 1.029 243 D CA 0.094 54.117 54.000 0.038 0.000 0.879 243 D CB -0.281 40.535 40.800 0.026 0.000 0.906 243 D HN 0.553 nan 8.370 nan 0.000 0.528 244 I N 1.139 121.768 120.570 0.098 0.000 2.517 244 I HA 0.121 3.897 4.170 -0.656 0.000 0.285 244 I C 1.320 177.550 176.117 0.188 0.000 1.106 244 I CA -0.244 61.166 61.300 0.184 0.000 1.402 244 I CB 0.868 39.037 38.000 0.281 0.000 1.399 244 I HN -0.140 nan 8.210 nan 0.000 0.535 245 G N 6.739 115.663 108.800 0.207 0.000 2.415 245 G HA2 0.498 4.064 3.960 -0.656 0.000 0.269 245 G HA3 0.498 4.064 3.960 -0.656 0.000 0.269 245 G C -1.073 174.028 174.900 0.334 0.000 1.209 245 G CA -0.327 44.901 45.100 0.213 0.000 0.835 245 G HN 0.449 nan 8.290 nan 0.000 0.534 246 L N 1.325 122.713 121.223 0.274 0.000 2.439 246 L HA 0.598 4.545 4.340 -0.656 0.000 0.270 246 L C -0.165 176.828 176.870 0.204 0.000 0.972 246 L CA -0.369 54.650 54.840 0.298 0.000 0.836 246 L CB 2.424 44.658 42.059 0.290 0.000 1.255 246 L HN 0.377 nan 8.230 nan 0.000 0.404 247 T N 6.336 120.991 114.554 0.169 0.000 3.042 247 T HA 0.438 4.394 4.350 -0.656 0.000 0.356 247 T C -0.713 173.982 174.700 -0.008 0.000 1.233 247 T CA -0.102 62.051 62.100 0.088 0.000 1.038 247 T CB 0.207 69.156 68.868 0.135 0.000 1.089 247 T HN 0.432 nan 8.240 nan 0.000 0.531 248 L N 4.832 126.073 121.223 0.029 0.000 2.265 248 L HA 0.607 4.553 4.340 -0.656 0.000 0.289 248 L C -0.100 176.749 176.870 -0.034 0.000 1.033 248 L CA -0.161 54.684 54.840 0.009 0.000 0.814 248 L CB 0.394 42.492 42.059 0.065 0.000 1.203 248 L HN 0.415 nan 8.230 nan 0.000 0.423 252 D N 2.783 123.380 120.400 0.328 0.000 2.488 252 D HA 0.021 4.267 4.640 -0.656 0.000 0.238 252 D C 1.064 177.515 176.300 0.251 0.000 1.138 252 D CA 0.663 54.802 54.000 0.231 0.000 0.873 252 D CB 0.982 41.883 40.800 0.168 0.000 1.183 252 D HN 0.622 nan 8.370 nan 0.000 0.458 253 R N -0.021 120.553 120.500 0.122 0.000 3.746 253 R HA -0.253 3.693 4.340 -0.656 0.000 0.465 253 R C -0.150 176.126 176.300 -0.040 0.000 0.725 253 R CA 1.083 57.185 56.100 0.003 0.000 1.545 253 R CB -1.573 28.679 30.300 -0.081 0.000 2.197 253 R HN 0.478 nan 8.270 nan 0.000 0.438 254 Y N 2.164 122.548 120.300 0.140 0.000 2.346 254 Y HA 0.093 4.249 4.550 -0.655 0.000 0.330 254 Y C 1.294 177.189 175.900 -0.010 0.000 1.178 254 Y CA 0.229 58.416 58.100 0.146 0.000 1.331 254 Y CB 0.609 39.258 38.460 0.316 0.000 1.253 254 Y HN 0.155 nan 8.280 nan 0.000 0.529 255 D N -0.910 119.590 120.400 0.168 0.000 2.577 255 D HA 0.117 4.363 4.640 -0.656 0.000 0.248 255 D C 0.500 176.864 176.300 0.107 0.000 1.181 255 D CA -0.228 53.835 54.000 0.106 0.000 1.083 255 D CB -0.012 40.873 40.800 0.141 0.000 1.198 255 D HN 0.581 nan 8.370 nan 0.000 0.626 256 H N -1.337 117.841 119.070 0.179 0.000 2.544 256 H HA 0.229 4.392 4.556 -0.655 0.000 0.269 256 H C 0.432 175.997 175.328 0.396 0.000 0.970 256 H CA 0.682 56.943 56.048 0.354 0.000 1.219 256 H CB 0.022 30.101 29.762 0.527 0.000 1.421 256 H HN 0.355 nan 8.280 nan 0.000 0.555 257 S N -1.411 114.496 115.700 0.345 0.000 2.626 257 S HA -0.063 4.013 4.470 -0.656 0.000 0.257 257 S C 0.937 175.505 174.600 -0.053 0.000 1.288 257 S CA -0.521 57.814 58.200 0.226 0.000 0.980 257 S CB 0.134 63.571 63.200 0.396 0.000 0.975 257 S HN 0.306 nan 8.310 nan 0.000 0.577 258 Y N -0.206 120.014 120.300 -0.132 0.000 2.574 258 Y HA 0.005 4.146 4.550 -0.680 0.000 0.294 258 Y C 1.752 177.461 175.900 -0.318 0.000 1.142 258 Y CA 1.004 58.904 58.100 -0.334 0.000 1.314 258 Y CB -0.704 37.515 38.460 -0.402 0.000 0.991 258 Y HN 0.687 nan 8.280 nan 0.000 0.555 259 Y N -2.080 118.279 120.300 0.098 0.000 2.242 259 Y HA -0.278 3.881 4.550 -0.651 0.000 0.291 259 Y C 2.294 178.301 175.900 0.178 0.000 1.137 259 Y CA 1.589 59.756 58.100 0.113 0.000 1.181 259 Y CB -0.707 37.830 38.460 0.128 0.000 0.989 259 Y HN 0.226 nan 8.280 nan 0.000 0.527 260 F N 0.177 120.268 119.950 0.234 0.000 2.098 260 F HA -0.126 4.004 4.527 -0.662 0.000 0.294 260 F C 1.966 177.774 175.800 0.012 0.000 1.107 260 F CA 1.324 59.484 58.000 0.268 0.000 1.234 260 F CB -0.545 38.639 39.000 0.306 0.000 1.002 260 F HN -0.112 nan 8.300 nan 0.000 0.472 261 I N 1.092 121.234 120.570 -0.713 0.000 2.118 261 I HA -0.374 3.402 4.170 -0.656 0.000 0.241 261 I C 2.806 178.460 176.117 -0.773 0.000 1.070 261 I CA 1.842 62.403 61.300 -1.232 0.000 1.327 261 I CB -0.857 36.267 38.000 -1.459 0.000 1.034 261 I HN 0.392 nan 8.210 nan 0.000 0.405 262 S N -0.179 115.262 115.700 -0.432 0.000 2.383 262 S HA -0.215 3.861 4.470 -0.656 0.000 0.229 262 S C 2.003 176.465 174.600 -0.231 0.000 1.030 262 S CA 1.892 59.938 58.200 -0.257 0.000 1.002 262 S CB -1.181 61.916 63.200 -0.172 0.000 0.829 262 S HN 0.413 nan 8.310 nan 0.000 0.467 263 T N 1.724 116.118 114.554 -0.266 0.000 2.665 263 T HA 0.063 4.019 4.350 -0.656 0.000 0.268 263 T C 0.512 174.822 174.700 -0.650 0.000 1.035 263 T CA 1.246 63.076 62.100 -0.450 0.000 1.151 263 T CB -0.444 68.090 68.868 -0.555 0.000 0.862 263 T HN 0.428 nan 8.240 nan 0.000 0.438 267 D N 0.550 121.083 120.400 0.223 0.000 2.133 267 D HA -0.150 4.096 4.640 -0.656 0.000 0.195 267 D C 1.739 178.149 176.300 0.183 0.000 0.997 267 D CA 1.231 55.361 54.000 0.217 0.000 0.840 267 D CB -0.248 40.712 40.800 0.268 0.000 0.947 267 D HN 0.504 nan 8.370 nan 0.000 0.452 268 H N -0.227 118.923 119.070 0.133 0.000 2.395 268 H HA 0.041 4.203 4.556 -0.656 0.000 0.299 268 H C 2.398 177.750 175.328 0.041 0.000 1.070 268 H CA 0.466 56.531 56.048 0.028 0.000 1.356 268 H CB 0.131 29.988 29.762 0.159 0.000 1.401 268 H HN 0.144 nan 8.280 nan 0.000 0.524 269 L N 0.700 122.071 121.223 0.247 0.000 2.046 269 L HA -0.185 3.761 4.340 -0.656 0.000 0.208 269 L C 2.471 179.413 176.870 0.121 0.000 1.077 269 L CA 1.279 56.217 54.840 0.164 0.000 0.747 269 L CB -0.207 41.954 42.059 0.169 0.000 0.896 269 L HN 0.164 nan 8.230 nan 0.000 0.432 270 K N -0.822 119.646 120.400 0.113 0.000 2.057 270 K HA -0.221 3.705 4.320 -0.656 0.000 0.206 270 K C 1.969 178.601 176.600 0.054 0.000 1.050 270 K CA 1.471 57.803 56.287 0.075 0.000 0.935 270 K CB -0.368 32.176 32.500 0.074 0.000 0.715 270 K HN 0.374 nan 8.250 nan 0.000 0.439 271 W N 2.319 123.519 121.300 -0.166 0.000 2.302 271 W HA -0.309 3.960 4.660 -0.651 0.000 0.320 271 W C 1.691 178.043 176.519 -0.279 0.000 1.241 271 W CA 1.845 59.019 57.345 -0.285 0.000 1.264 271 W CB -0.492 28.674 29.460 -0.490 0.000 1.154 271 W HN 0.281 nan 8.180 nan 0.000 0.483 272 H N -0.042 119.125 119.070 0.161 0.000 2.326 272 H HA -0.074 4.091 4.556 -0.651 0.000 0.301 272 H C 2.451 177.769 175.328 -0.017 0.000 1.081 272 H CA 1.992 58.070 56.048 0.050 0.000 1.334 272 H CB -1.172 28.565 29.762 -0.041 0.000 1.385 272 H HN 0.201 nan 8.280 nan 0.000 0.504 273 A N 1.218 124.098 122.820 0.099 0.000 1.917 273 A HA -0.247 3.679 4.320 -0.656 0.000 0.219 273 A C 2.382 179.962 177.584 -0.006 0.000 1.182 273 A CA 2.022 54.086 52.037 0.046 0.000 0.633 273 A CB -0.555 18.471 19.000 0.043 0.000 0.819 273 A HN 0.582 nan 8.150 nan 0.000 0.448 274 E N -0.470 119.696 120.200 -0.056 0.000 2.077 274 E HA -0.207 3.750 4.350 -0.656 0.000 0.193 274 E C 2.101 178.623 176.600 -0.130 0.000 0.989 274 E CA 1.230 57.565 56.400 -0.109 0.000 0.800 274 E CB -0.062 29.534 29.700 -0.172 0.000 0.746 274 E HN 0.622 nan 8.360 nan 0.000 0.452 275 R N -0.281 120.128 120.500 -0.152 0.000 2.246 275 R HA 0.133 4.080 4.340 -0.656 0.000 0.199 275 R C 2.381 178.659 176.300 -0.037 0.000 0.984 275 R CA 0.125 56.144 56.100 -0.136 0.000 1.015 275 R CB 0.081 30.262 30.300 -0.198 0.000 0.930 275 R HN 0.201 nan 8.270 nan 0.000 0.475 276 L N 0.123 121.351 121.223 0.009 0.000 2.141 276 L HA -0.013 3.933 4.340 -0.656 0.000 0.209 276 L C 1.104 177.978 176.870 0.006 0.000 1.094 276 L CA 0.928 55.789 54.840 0.034 0.000 0.763 276 L CB -0.534 41.557 42.059 0.055 0.000 0.908 276 L HN 0.408 nan 8.230 nan 0.000 0.437 277 G N 0.000 108.792 108.800 -0.013 0.000 5.446 277 G HA2 0.000 3.566 3.960 -0.656 0.000 0.244 277 G HA3 0.000 3.566 3.960 -0.656 0.000 0.244 277 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925