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 3g1q_1_C DATA FIRST_RESID 27 DATA SEQUENCE SKGKLPPVYP VTVPILGHII QFGKSPLGFM QECKRQLKSG IFTINIVGKR DATA SEQUENCE VTIVGDPHEH SRFFLPRNEV LSPREVYSFM VPVFGEGVAY AAPYPRMREQ DATA SEQUENCE LNFLAEELTI AKFQNFVPAI QHEVRKFMAA NWDKDEGEIN LLEDCSTMII DATA SEQUENCE NTACQCLFGE DLRKRLDARR FAQLLAKMES SLIPAAVFLP ILLKLPLPQS DATA SEQUENCE ARCHEARTEL QKILSEIIIA RKEEEVNKXX XTSDLLSGLL SAVYRDGTPM DATA SEQUENCE SLHEVCGMIV AAMFAGQHTS SITTTWSMLH LMHPANVKHL EALRKEIEEF DATA SEQUENCE PAQLNYNNVM DEMPFAERCA RESIRRDPPL LMLMRKVMAD VKVGSYVVPK DATA SEQUENCE GDIIACSPLL SHHDEEAFPE PRRWDPERDE KVEGAFIGFG AGVHKCIGQK DATA SEQUENCE FGLLQVKTIL ATAFRSYDFQ LLRDEVPDPD YHTMVVGPTA SQCRVKYIRR 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.639 174.600 0.065 0.000 1.055 27 S CA 0.000 58.255 58.200 0.091 0.000 1.107 27 S CB 0.000 63.236 63.200 0.060 0.000 0.593 28 K N 1.450 121.835 120.400 -0.025 0.000 2.550 28 K HA 0.352 4.671 4.320 -0.002 0.000 0.280 28 K C 1.321 177.910 176.600 -0.019 0.000 0.987 28 K CA 1.292 57.529 56.287 -0.084 0.000 1.048 28 K CB -0.102 32.353 32.500 -0.075 0.000 0.879 28 K HN 1.216 nan 8.250 nan 0.000 0.491 29 G N 1.747 110.538 108.800 -0.015 0.000 2.179 29 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 29 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 29 G C 0.058 175.006 174.900 0.079 0.000 0.977 29 G CA 0.334 45.452 45.100 0.030 0.000 0.641 29 G HN 0.529 nan 8.290 nan 0.000 0.533 30 K N -0.617 119.864 120.400 0.135 0.000 2.450 30 K HA 0.734 5.053 4.320 -0.002 0.000 0.248 30 K C 0.831 177.553 176.600 0.203 0.000 1.056 30 K CA -0.971 55.402 56.287 0.144 0.000 0.974 30 K CB 0.835 33.411 32.500 0.127 0.000 1.334 30 K HN 0.133 nan 8.250 nan 0.000 0.516 31 L N 2.106 123.399 121.223 0.117 0.000 2.452 31 L HA 0.195 4.534 4.340 -0.002 0.000 0.267 31 L C -2.067 174.744 176.870 -0.098 0.000 1.188 31 L CA -1.932 52.935 54.840 0.046 0.000 0.821 31 L CB -0.065 42.000 42.059 0.009 0.000 1.102 31 L HN 0.300 nan 8.230 nan 0.000 0.470 32 P HA 0.033 nan 4.420 nan 0.000 0.269 32 P C -2.454 174.614 177.300 -0.386 0.000 1.217 32 P CA -0.808 61.822 63.100 -0.785 0.000 0.783 32 P CB -0.403 31.014 31.700 -0.472 0.000 0.898 33 P HA 0.000 nan 4.420 nan 0.000 0.268 33 P C -0.687 176.617 177.300 0.006 0.000 1.205 33 P CA 0.365 63.412 63.100 -0.088 0.000 0.771 33 P CB 0.380 32.062 31.700 -0.030 0.000 0.858 34 V N 4.425 124.363 119.914 0.039 0.000 2.439 34 V HA 0.111 4.230 4.120 -0.002 0.000 0.282 34 V C 0.033 176.216 176.094 0.148 0.000 1.039 34 V CA -0.556 61.802 62.300 0.095 0.000 0.913 34 V CB 0.577 32.437 31.823 0.061 0.000 0.983 34 V HN 0.434 nan 8.190 nan 0.000 0.460 35 Y N 7.832 128.179 120.300 0.078 0.000 2.359 35 Y HA 0.378 4.927 4.550 -0.002 0.000 0.334 35 Y C -1.993 174.013 175.900 0.176 0.000 1.058 35 Y CA -2.432 55.699 58.100 0.050 0.000 1.244 35 Y CB 1.037 39.453 38.460 -0.074 0.000 1.187 35 Y HN 0.514 nan 8.280 nan 0.000 0.510 36 P HA 0.018 nan 4.420 nan 0.000 0.266 36 P C -1.128 176.176 177.300 0.008 0.000 1.195 36 P CA 0.058 63.060 63.100 -0.164 0.000 0.768 36 P CB 0.566 32.109 31.700 -0.262 0.000 0.838 37 V N 3.309 123.212 119.914 -0.019 0.000 2.439 37 V HA 0.159 4.278 4.120 -0.002 0.000 0.282 37 V C 1.086 177.133 176.094 -0.079 0.000 1.039 37 V CA 0.336 62.562 62.300 -0.124 0.000 0.913 37 V CB 1.215 32.922 31.823 -0.193 0.000 0.983 37 V HN 0.622 nan 8.190 nan 0.000 0.460 38 T N 2.937 117.455 114.554 -0.060 0.000 3.018 38 T HA 0.126 4.474 4.350 -0.002 0.000 0.246 38 T C 0.403 175.077 174.700 -0.044 0.000 1.026 38 T CA 0.347 62.427 62.100 -0.033 0.000 1.081 38 T CB 0.494 69.366 68.868 0.006 0.000 0.970 38 T HN 0.367 nan 8.240 nan 0.000 0.475 39 V N 4.213 124.088 119.914 -0.066 0.000 2.364 39 V HA 0.221 4.339 4.120 -0.002 0.000 0.272 39 V C -1.420 174.626 176.094 -0.080 0.000 1.036 39 V CA -1.762 60.500 62.300 -0.064 0.000 0.880 39 V CB 1.168 32.954 31.823 -0.061 0.000 0.991 39 V HN 0.135 nan 8.190 nan 0.000 0.460 40 P HA -0.194 nan 4.420 nan 0.000 0.216 40 P C 1.242 178.505 177.300 -0.061 0.000 1.167 40 P CA 1.831 64.899 63.100 -0.054 0.000 0.914 40 P CB 0.411 32.088 31.700 -0.038 0.000 0.793 41 I N -3.270 117.265 120.570 -0.058 0.000 4.032 41 I HA 0.043 4.212 4.170 -0.002 0.000 0.313 41 I C 2.210 178.287 176.117 -0.067 0.000 1.272 41 I CA 0.163 61.432 61.300 -0.052 0.000 1.307 41 I CB -0.086 37.892 38.000 -0.036 0.000 1.155 41 I HN -0.207 nan 8.210 nan 0.000 0.431 42 L N 0.493 121.668 121.223 -0.080 0.000 2.209 42 L HA 0.220 4.559 4.340 -0.002 0.000 0.207 42 L C 1.752 178.533 176.870 -0.147 0.000 1.094 42 L CA 0.808 55.589 54.840 -0.098 0.000 0.790 42 L CB -0.808 41.201 42.059 -0.083 0.000 0.932 42 L HN 0.446 nan 8.230 nan 0.000 0.447 43 G N 0.317 109.008 108.800 -0.181 0.000 2.591 43 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.298 43 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.298 43 G C 0.480 175.178 174.900 -0.336 0.000 1.195 43 G CA 0.428 45.340 45.100 -0.313 0.000 0.989 43 G HN 0.377 nan 8.290 nan 0.000 0.551 44 H N 1.268 120.282 119.070 -0.093 0.000 2.551 44 H HA 0.201 4.756 4.556 -0.002 0.000 0.271 44 H C 2.679 177.835 175.328 -0.287 0.000 0.984 44 H CA 0.799 56.747 56.048 -0.168 0.000 1.164 44 H CB -0.125 29.598 29.762 -0.065 0.000 1.437 44 H HN 0.575 nan 8.280 nan 0.000 0.550 45 I N -0.982 119.497 120.570 -0.152 0.000 2.264 45 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 45 I C 1.954 178.019 176.117 -0.087 0.000 1.111 45 I CA 1.373 62.581 61.300 -0.153 0.000 1.382 45 I CB -0.473 37.429 38.000 -0.162 0.000 1.060 45 I HN -0.010 nan 8.210 nan 0.000 0.418 46 I N 0.812 121.319 120.570 -0.105 0.000 2.277 46 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 46 I C 2.800 178.837 176.117 -0.135 0.000 1.094 46 I CA 1.423 62.669 61.300 -0.089 0.000 1.393 46 I CB -0.407 37.558 38.000 -0.059 0.000 1.078 46 I HN 0.194 nan 8.210 nan 0.000 0.417 47 Q N -0.265 119.417 119.800 -0.197 0.000 2.096 47 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 47 Q C 2.196 177.918 176.000 -0.464 0.000 0.982 47 Q CA 2.029 57.656 55.803 -0.294 0.000 0.850 47 Q CB -0.461 28.080 28.738 -0.328 0.000 0.901 47 Q HN 0.468 nan 8.270 nan 0.000 0.422 48 F N 1.193 120.681 119.950 -0.769 0.000 2.075 48 F HA -0.120 4.406 4.527 -0.002 0.000 0.297 48 F C 2.163 177.777 175.800 -0.310 0.000 1.113 48 F CA 1.881 59.531 58.000 -0.584 0.000 1.218 48 F CB -0.763 37.957 39.000 -0.467 0.000 0.984 48 F HN 0.045 nan 8.300 nan 0.000 0.472 49 G N 0.108 108.756 108.800 -0.253 0.000 2.469 49 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 49 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 49 G C 1.724 176.447 174.900 -0.294 0.000 1.136 49 G CA 1.057 45.989 45.100 -0.279 0.000 0.759 49 G HN 0.382 nan 8.290 nan 0.000 0.562 50 K N -0.610 119.664 120.400 -0.211 0.000 2.148 50 K HA 0.066 4.385 4.320 -0.002 0.000 0.204 50 K C 0.723 177.237 176.600 -0.144 0.000 1.050 50 K CA 1.006 57.212 56.287 -0.134 0.000 0.942 50 K CB 0.092 32.547 32.500 -0.075 0.000 0.724 50 K HN 0.210 nan 8.250 nan 0.000 0.446 51 S N -0.425 115.135 115.700 -0.234 0.000 2.548 51 S HA 0.221 4.690 4.470 -0.002 0.000 0.168 51 S C -2.562 171.811 174.600 -0.380 0.000 1.068 51 S CA -1.217 56.837 58.200 -0.242 0.000 1.129 51 S CB 0.673 63.814 63.200 -0.099 0.000 1.435 51 S HN -0.158 nan 8.310 nan 0.000 0.410 52 P HA -0.055 nan 4.420 nan 0.000 0.216 52 P C 1.555 178.596 177.300 -0.431 0.000 1.153 52 P CA 0.440 63.005 63.100 -0.891 0.000 0.848 52 P CB 0.166 31.096 31.700 -1.282 0.000 0.787 53 L N -0.109 120.860 121.223 -0.423 0.000 2.044 53 L HA 0.102 4.441 4.340 -0.002 0.000 0.205 53 L C 2.386 179.161 176.870 -0.158 0.000 1.075 53 L CA 2.371 57.055 54.840 -0.261 0.000 0.747 53 L CB -1.674 40.190 42.059 -0.326 0.000 0.903 53 L HN -0.044 nan 8.230 nan 0.000 0.435 54 G N -1.049 107.667 108.800 -0.140 0.000 2.418 54 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.217 54 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.217 54 G C 1.569 176.433 174.900 -0.060 0.000 1.158 54 G CA 0.917 45.968 45.100 -0.082 0.000 0.771 54 G HN 0.457 nan 8.290 nan 0.000 0.545 55 F N 1.250 121.098 119.950 -0.170 0.000 2.069 55 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 55 F C 2.797 178.482 175.800 -0.191 0.000 1.113 55 F CA 1.893 59.798 58.000 -0.159 0.000 1.214 55 F CB -0.239 38.694 39.000 -0.113 0.000 0.978 55 F HN 0.073 nan 8.300 nan 0.000 0.474 56 M N -0.274 119.213 119.600 -0.188 0.000 2.117 56 M HA -0.265 4.214 4.480 -0.002 0.000 0.262 56 M C 2.265 178.368 176.300 -0.328 0.000 1.065 56 M CA 1.840 57.005 55.300 -0.225 0.000 1.114 56 M CB -0.609 32.050 32.600 0.099 0.000 1.361 56 M HN 0.292 nan 8.290 nan 0.000 0.408 57 Q N -0.318 119.346 119.800 -0.227 0.000 2.119 57 Q HA -0.220 4.119 4.340 -0.002 0.000 0.201 57 Q C 1.933 177.763 176.000 -0.284 0.000 0.972 57 Q CA 1.333 57.020 55.803 -0.193 0.000 0.847 57 Q CB -0.069 28.604 28.738 -0.108 0.000 0.903 57 Q HN 0.345 nan 8.270 nan 0.000 0.433 58 E N 0.314 120.315 120.200 -0.333 0.000 2.051 58 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 58 E C 1.867 178.147 176.600 -0.533 0.000 0.991 58 E CA 1.447 57.640 56.400 -0.346 0.000 0.799 58 E CB -0.353 29.179 29.700 -0.280 0.000 0.748 58 E HN 0.333 nan 8.360 nan 0.000 0.449 59 C N 0.618 119.343 119.300 -0.959 0.000 2.413 59 C HA -0.126 4.333 4.460 -0.002 0.000 0.277 59 C C 2.615 177.020 174.990 -0.974 0.000 1.228 59 C CA 1.284 59.531 59.018 -1.286 0.000 1.731 59 C CB -0.911 25.731 27.740 -1.830 0.000 2.042 59 C HN 0.517 nan 8.230 nan 0.000 0.468 60 K N 0.543 120.371 120.400 -0.953 0.000 2.063 60 K HA -0.213 4.105 4.320 -0.002 0.000 0.208 60 K C 2.407 178.827 176.600 -0.301 0.000 1.048 60 K CA 1.493 57.433 56.287 -0.579 0.000 0.928 60 K CB -0.264 32.060 32.500 -0.294 0.000 0.713 60 K HN 0.421 nan 8.250 nan 0.000 0.442 61 R N 0.417 120.763 120.500 -0.256 0.000 2.070 61 R HA -0.131 4.207 4.340 -0.002 0.000 0.233 61 R C 2.265 178.493 176.300 -0.120 0.000 1.137 61 R CA 1.863 57.875 56.100 -0.147 0.000 0.945 61 R CB -0.034 30.191 30.300 -0.126 0.000 0.845 61 R HN 0.344 nan 8.270 nan 0.000 0.430 62 Q N -0.046 119.674 119.800 -0.134 0.000 2.172 62 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 62 Q C 2.005 177.979 176.000 -0.043 0.000 0.964 62 Q CA 0.957 56.727 55.803 -0.055 0.000 0.855 62 Q CB 0.178 28.928 28.738 0.020 0.000 0.918 62 Q HN 0.406 nan 8.270 nan 0.000 0.444 63 L N 0.479 121.645 121.223 -0.094 0.000 2.558 63 L HA 0.044 4.383 4.340 -0.002 0.000 0.225 63 L C 0.149 177.001 176.870 -0.030 0.000 1.128 63 L CA 0.111 54.920 54.840 -0.051 0.000 0.868 63 L CB -0.015 41.999 42.059 -0.076 0.000 1.006 63 L HN 0.122 nan 8.230 nan 0.000 0.454 64 K N 0.672 121.043 120.400 -0.049 0.000 3.148 64 K HA -0.187 4.132 4.320 -0.002 0.000 0.267 64 K C 0.014 176.630 176.600 0.027 0.000 0.996 64 K CA 0.543 56.822 56.287 -0.014 0.000 0.737 64 K CB -1.588 30.915 32.500 0.004 0.000 1.308 64 K HN 0.285 nan 8.250 nan 0.000 0.470 65 S N -1.741 113.973 115.700 0.024 0.000 2.562 65 S HA 0.509 4.978 4.470 -0.002 0.000 0.274 65 S C 0.916 175.612 174.600 0.160 0.000 1.160 65 S CA -0.102 58.172 58.200 0.124 0.000 0.933 65 S CB 1.815 65.120 63.200 0.175 0.000 1.100 65 S HN 0.327 nan 8.310 nan 0.000 0.468 66 G N 2.876 111.792 108.800 0.194 0.000 2.572 66 G HA2 0.145 4.104 3.960 -0.002 0.000 0.216 66 G HA3 0.145 4.104 3.960 -0.002 0.000 0.216 66 G C 0.261 175.340 174.900 0.299 0.000 1.133 66 G CA 0.475 45.716 45.100 0.235 0.000 0.791 66 G HN 0.575 nan 8.290 nan 0.000 0.538 67 I N 1.198 121.937 120.570 0.281 0.000 2.362 67 I HA 0.558 4.727 4.170 -0.002 0.000 0.289 67 I C -0.644 175.554 176.117 0.135 0.000 0.994 67 I CA -1.831 59.549 61.300 0.134 0.000 1.158 67 I CB 0.140 38.263 38.000 0.206 0.000 1.315 67 I HN 0.177 nan 8.210 nan 0.000 0.451 68 F N 2.007 121.892 119.950 -0.109 0.000 2.713 68 F HA 0.671 5.196 4.527 -0.002 0.000 0.311 68 F C -0.766 174.973 175.800 -0.102 0.000 1.141 68 F CA -0.856 57.060 58.000 -0.140 0.000 0.939 68 F CB 1.492 40.418 39.000 -0.124 0.000 1.325 68 F HN 0.120 nan 8.300 nan 0.000 0.453 69 T N 3.618 118.231 114.554 0.098 0.000 2.770 69 T HA 0.629 4.978 4.350 -0.002 0.000 0.283 69 T C -0.010 174.800 174.700 0.183 0.000 0.988 69 T CA -0.521 61.600 62.100 0.036 0.000 0.957 69 T CB 0.842 69.720 68.868 0.018 0.000 0.930 69 T HN 0.753 nan 8.240 nan 0.000 0.443 70 I N 0.924 121.582 120.570 0.146 0.000 3.501 70 I HA 0.696 4.865 4.170 -0.002 0.000 0.297 70 I C -0.273 176.004 176.117 0.266 0.000 1.199 70 I CA -1.008 60.466 61.300 0.290 0.000 0.987 70 I CB 1.506 39.646 38.000 0.234 0.000 1.365 70 I HN 0.369 nan 8.210 nan 0.000 0.574 71 N N 2.287 121.251 118.700 0.439 0.000 2.410 71 N HA 0.378 5.116 4.740 -0.002 0.000 0.287 71 N C -1.739 173.726 175.510 -0.076 0.000 1.044 71 N CA -0.442 52.664 53.050 0.094 0.000 0.881 71 N CB 2.078 40.560 38.487 -0.008 0.000 1.405 71 N HN 0.522 nan 8.380 nan 0.000 0.490 72 I N 4.135 124.582 120.570 -0.206 0.000 2.420 72 I HA 0.194 4.363 4.170 -0.002 0.000 0.282 72 I C 0.797 176.739 176.117 -0.292 0.000 1.019 72 I CA -0.578 60.457 61.300 -0.441 0.000 1.130 72 I CB 0.984 38.327 38.000 -1.095 0.000 1.262 72 I HN 0.344 nan 8.210 nan 0.000 0.454 73 V N 6.376 126.170 119.914 -0.199 0.000 5.479 73 V HA -0.291 3.828 4.120 -0.002 0.000 0.289 73 V C 1.524 177.593 176.094 -0.042 0.000 0.595 73 V CA 1.350 63.593 62.300 -0.095 0.000 0.649 73 V CB -2.141 29.655 31.823 -0.045 0.000 0.390 73 V HN 1.262 nan 8.190 nan 0.000 0.974 74 G N -1.495 107.272 108.800 -0.056 0.000 2.217 74 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 74 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 74 G C 0.068 174.973 174.900 0.009 0.000 0.990 74 G CA 0.258 45.346 45.100 -0.021 0.000 0.627 74 G HN 0.637 nan 8.290 nan 0.000 0.522 75 K N 1.075 121.495 120.400 0.032 0.000 2.183 75 K HA 0.514 4.833 4.320 -0.002 0.000 0.274 75 K C 0.562 177.197 176.600 0.058 0.000 1.009 75 K CA -0.732 55.607 56.287 0.087 0.000 0.888 75 K CB 1.205 33.853 32.500 0.247 0.000 1.078 75 K HN 0.369 nan 8.250 nan 0.000 0.459 76 R N 1.054 121.586 120.500 0.053 0.000 2.401 76 R HA 0.213 4.552 4.340 -0.002 0.000 0.299 76 R C -0.299 176.028 176.300 0.045 0.000 1.064 76 R CA -0.238 55.887 56.100 0.042 0.000 1.000 76 R CB 0.495 30.813 30.300 0.030 0.000 0.973 76 R HN 0.191 nan 8.270 nan 0.000 0.438 77 V N 3.391 123.316 119.914 0.018 0.000 2.376 77 V HA 0.155 4.274 4.120 -0.002 0.000 0.287 77 V C -0.052 175.991 176.094 -0.085 0.000 1.015 77 V CA -0.686 61.605 62.300 -0.015 0.000 0.834 77 V CB 1.746 33.539 31.823 -0.049 0.000 1.001 77 V HN 0.754 nan 8.190 nan 0.000 0.428 78 T N 6.760 121.259 114.554 -0.092 0.000 2.729 78 T HA 0.532 4.881 4.350 -0.002 0.000 0.296 78 T C 0.067 174.611 174.700 -0.260 0.000 0.928 78 T CA 0.101 62.100 62.100 -0.168 0.000 1.045 78 T CB 0.270 69.079 68.868 -0.099 0.000 0.902 78 T HN 0.377 nan 8.240 nan 0.000 0.500 79 I N 3.491 123.750 120.570 -0.517 0.000 2.342 79 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 79 I C 0.200 176.042 176.117 -0.459 0.000 1.010 79 I CA -0.754 60.206 61.300 -0.567 0.000 1.308 79 I CB 1.408 38.890 38.000 -0.863 0.000 1.400 79 I HN 0.284 nan 8.210 nan 0.000 0.488 80 V N 6.678 126.434 119.914 -0.264 0.000 2.276 80 V HA 0.137 4.256 4.120 -0.002 0.000 0.249 80 V C 1.240 177.299 176.094 -0.058 0.000 1.160 80 V CA 0.026 62.260 62.300 -0.109 0.000 1.042 80 V CB 0.271 32.066 31.823 -0.046 0.000 1.224 80 V HN 1.019 nan 8.190 nan 0.000 0.496 81 G N 2.438 111.220 108.800 -0.030 0.000 3.448 81 G HA2 0.085 4.043 3.960 -0.002 0.000 0.261 81 G HA3 0.085 4.043 3.960 -0.002 0.000 0.261 81 G C 0.115 175.083 174.900 0.114 0.000 1.173 81 G CA -0.111 45.036 45.100 0.079 0.000 0.835 81 G HN 0.608 nan 8.290 nan 0.000 0.534 82 D N 0.015 120.465 120.400 0.084 0.000 2.440 82 D HA 0.358 4.997 4.640 -0.002 0.000 0.239 82 D C -1.699 174.552 176.300 -0.082 0.000 1.084 82 D CA -2.344 51.695 54.000 0.065 0.000 0.843 82 D CB 2.431 43.298 40.800 0.113 0.000 1.097 82 D HN -0.120 nan 8.370 nan 0.000 0.531 83 P HA -0.128 nan 4.420 nan 0.000 0.219 83 P C 1.050 177.989 177.300 -0.602 0.000 1.146 83 P CA 0.956 63.590 63.100 -0.777 0.000 0.808 83 P CB 0.082 31.487 31.700 -0.492 0.000 0.779 84 H N -0.302 118.658 119.070 -0.184 0.000 2.489 84 H HA -0.050 4.506 4.556 -0.001 0.000 0.295 84 H C 0.917 176.230 175.328 -0.024 0.000 1.082 84 H CA 1.007 57.007 56.048 -0.079 0.000 1.295 84 H CB -0.107 29.631 29.762 -0.040 0.000 1.380 84 H HN 0.298 nan 8.280 nan 0.000 0.548 85 E N 0.030 120.278 120.200 0.081 0.000 2.451 85 E HA 0.023 4.372 4.350 -0.002 0.000 0.194 85 E C 1.117 177.846 176.600 0.215 0.000 1.027 85 E CA -0.123 56.355 56.400 0.130 0.000 0.914 85 E CB -0.060 29.715 29.700 0.124 0.000 1.054 85 E HN 0.683 nan 8.360 nan 0.000 0.461 86 H N 0.904 120.082 119.070 0.180 0.000 2.387 86 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 86 H C 2.457 178.023 175.328 0.396 0.000 1.099 86 H CA 1.582 57.812 56.048 0.303 0.000 1.315 86 H CB 0.339 30.324 29.762 0.372 0.000 1.380 86 H HN 0.167 nan 8.280 nan 0.000 0.513 87 S N 0.903 116.851 115.700 0.413 0.000 2.419 87 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 87 S C 1.946 176.697 174.600 0.252 0.000 1.019 87 S CA 0.734 59.131 58.200 0.328 0.000 0.982 87 S CB -0.039 63.288 63.200 0.212 0.000 0.789 87 S HN 0.295 nan 8.310 nan 0.000 0.490 88 R N -0.083 120.545 120.500 0.214 0.000 2.189 88 R HA 0.190 4.529 4.340 -0.002 0.000 0.218 88 R C 1.705 178.081 176.300 0.127 0.000 1.074 88 R CA 0.853 57.040 56.100 0.145 0.000 0.991 88 R CB -1.085 29.294 30.300 0.131 0.000 0.883 88 R HN 0.676 nan 8.270 nan 0.000 0.457 89 F N -0.723 119.203 119.950 -0.039 0.000 2.383 89 F HA 0.130 4.655 4.527 -0.002 0.000 0.287 89 F C 1.464 177.115 175.800 -0.249 0.000 1.069 89 F CA 0.564 58.424 58.000 -0.233 0.000 1.402 89 F CB 0.045 38.757 39.000 -0.480 0.000 1.116 89 F HN -0.197 nan 8.300 nan 0.000 0.549 90 F N 0.068 120.151 119.950 0.221 0.000 2.569 90 F HA 0.118 4.644 4.527 -0.002 0.000 0.295 90 F C 1.692 177.505 175.800 0.021 0.000 1.115 90 F CA 0.599 58.672 58.000 0.121 0.000 1.450 90 F CB -0.026 39.107 39.000 0.221 0.000 1.107 90 F HN -0.091 nan 8.300 nan 0.000 0.563 91 L N -0.904 120.434 121.223 0.191 0.000 2.408 91 L HA 0.167 4.506 4.340 -0.002 0.000 0.215 91 L C -1.593 175.291 176.870 0.024 0.000 1.081 91 L CA -0.426 54.477 54.840 0.104 0.000 0.840 91 L CB -1.465 40.664 42.059 0.117 0.000 1.002 91 L HN -0.093 nan 8.230 nan 0.000 0.468 92 P HA 0.033 nan 4.420 nan 0.000 0.269 92 P C -0.361 176.897 177.300 -0.070 0.000 1.215 92 P CA -0.157 62.919 63.100 -0.041 0.000 0.780 92 P CB 0.352 32.017 31.700 -0.058 0.000 0.898 93 R N 1.799 122.255 120.500 -0.073 0.000 2.774 93 R HA 0.177 4.516 4.340 -0.002 0.000 0.269 93 R C 0.832 177.031 176.300 -0.168 0.000 1.068 93 R CA -0.444 55.592 56.100 -0.107 0.000 1.180 93 R CB -0.063 30.181 30.300 -0.093 0.000 1.077 93 R HN 0.280 nan 8.270 nan 0.000 0.513 94 N N 1.285 119.838 118.700 -0.246 0.000 2.133 94 N HA -0.221 4.518 4.740 -0.002 0.000 0.193 94 N C 0.949 176.099 175.510 -0.601 0.000 1.012 94 N CA 1.927 54.700 53.050 -0.462 0.000 0.871 94 N CB -0.186 37.853 38.487 -0.747 0.000 1.011 94 N HN 0.612 nan 8.380 nan 0.000 0.435 95 E N -0.264 119.677 120.200 -0.432 0.000 2.418 95 E HA -0.000 4.349 4.350 -0.002 0.000 0.197 95 E C 1.749 178.304 176.600 -0.076 0.000 1.026 95 E CA 0.157 56.445 56.400 -0.187 0.000 0.862 95 E CB 0.208 29.890 29.700 -0.029 0.000 0.799 95 E HN 0.177 nan 8.360 nan 0.000 0.518 96 V N -0.459 119.392 119.914 -0.105 0.000 2.743 96 V HA 0.125 4.243 4.120 -0.002 0.000 0.237 96 V C 0.644 176.693 176.094 -0.075 0.000 1.113 96 V CA 0.405 62.668 62.300 -0.062 0.000 1.141 96 V CB 0.214 32.005 31.823 -0.052 0.000 0.873 96 V HN 0.097 nan 8.190 nan 0.000 0.486 97 L N 1.378 122.529 121.223 -0.121 0.000 2.324 97 L HA 0.499 4.837 4.340 -0.002 0.000 0.274 97 L C -0.240 176.542 176.870 -0.145 0.000 1.012 97 L CA 0.108 54.859 54.840 -0.147 0.000 0.859 97 L CB 1.520 43.436 42.059 -0.237 0.000 1.224 97 L HN 0.159 nan 8.230 nan 0.000 0.429 98 S N 4.468 120.117 115.700 -0.084 0.000 2.508 98 S HA 0.491 4.959 4.470 -0.002 0.000 0.284 98 S C -1.579 173.022 174.600 0.002 0.000 1.192 98 S CA -1.360 56.826 58.200 -0.025 0.000 1.070 98 S CB 1.383 64.656 63.200 0.122 0.000 1.004 98 S HN 0.431 nan 8.310 nan 0.000 0.493 99 P HA 0.085 nan 4.420 nan 0.000 0.251 99 P C 1.119 178.501 177.300 0.137 0.000 1.223 99 P CA 0.039 63.137 63.100 -0.004 0.000 0.796 99 P CB 0.160 31.723 31.700 -0.228 0.000 1.068 100 R N 1.405 122.037 120.500 0.221 0.000 2.070 100 R HA -0.154 4.184 4.340 -0.002 0.000 0.233 100 R C 1.851 178.240 176.300 0.149 0.000 1.137 100 R CA 1.857 58.101 56.100 0.241 0.000 0.945 100 R CB -0.338 30.100 30.300 0.230 0.000 0.845 100 R HN -0.015 nan 8.270 nan 0.000 0.430 101 E N 0.039 120.288 120.200 0.082 0.000 2.150 101 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 101 E C 1.872 178.458 176.600 -0.023 0.000 0.985 101 E CA 1.351 57.766 56.400 0.026 0.000 0.814 101 E CB -0.097 29.601 29.700 -0.003 0.000 0.752 101 E HN 0.431 nan 8.360 nan 0.000 0.466 102 V N -1.791 118.081 119.914 -0.070 0.000 2.809 102 V HA -0.142 3.977 4.120 -0.002 0.000 0.256 102 V C 1.269 177.238 176.094 -0.209 0.000 1.080 102 V CA 1.287 63.468 62.300 -0.198 0.000 1.102 102 V CB -0.743 30.910 31.823 -0.284 0.000 0.705 102 V HN 0.219 nan 8.190 nan 0.000 0.475 103 Y N 1.540 121.802 120.300 -0.063 0.000 2.485 103 Y HA 0.219 4.767 4.550 -0.002 0.000 0.260 103 Y C 2.599 178.433 175.900 -0.111 0.000 1.173 103 Y CA 0.426 58.445 58.100 -0.135 0.000 1.252 103 Y CB 0.213 38.504 38.460 -0.282 0.000 1.123 103 Y HN 0.409 nan 8.280 nan 0.000 0.524 104 S N 0.121 115.885 115.700 0.106 0.000 2.419 104 S HA -0.263 4.206 4.470 -0.002 0.000 0.233 104 S C 1.732 176.350 174.600 0.028 0.000 1.016 104 S CA 1.265 59.509 58.200 0.073 0.000 0.974 104 S CB -1.231 62.009 63.200 0.066 0.000 0.786 104 S HN 0.609 nan 8.310 nan 0.000 0.492 105 F N 0.418 120.329 119.950 -0.065 0.000 2.604 105 F HA 0.403 4.928 4.527 -0.002 0.000 0.298 105 F C 1.869 177.591 175.800 -0.130 0.000 1.131 105 F CA 0.094 58.042 58.000 -0.086 0.000 1.457 105 F CB -0.547 38.394 39.000 -0.098 0.000 1.095 105 F HN 0.103 nan 8.300 nan 0.000 0.574 106 M N 0.089 119.169 119.600 -0.866 0.000 2.495 106 M HA 0.052 4.531 4.480 -0.002 0.000 0.237 106 M C 1.706 177.596 176.300 -0.684 0.000 1.131 106 M CA 0.006 54.714 55.300 -0.987 0.000 1.032 106 M CB 0.186 31.955 32.600 -1.386 0.000 1.513 106 M HN 0.134 nan 8.290 nan 0.000 0.488 107 V N 1.437 121.178 119.914 -0.288 0.000 2.380 107 V HA -0.188 3.931 4.120 -0.002 0.000 0.251 107 V C -0.659 175.373 176.094 -0.103 0.000 1.063 107 V CA 1.973 64.214 62.300 -0.099 0.000 1.055 107 V CB -1.770 30.055 31.823 0.003 0.000 0.657 107 V HN 0.311 nan 8.190 nan 0.000 0.455 108 P HA -0.059 nan 4.420 nan 0.000 0.222 108 P C 1.714 178.948 177.300 -0.110 0.000 1.147 108 P CA 0.977 64.039 63.100 -0.062 0.000 0.790 108 P CB 0.102 31.772 31.700 -0.051 0.000 0.780 109 V N -1.792 117.940 119.914 -0.303 0.000 2.436 109 V HA -0.058 4.061 4.120 -0.002 0.000 0.240 109 V C 1.964 177.957 176.094 -0.168 0.000 1.040 109 V CA 1.330 63.405 62.300 -0.374 0.000 1.052 109 V CB -0.954 30.374 31.823 -0.824 0.000 0.707 109 V HN 0.019 nan 8.190 nan 0.000 0.469 110 F N 0.718 120.565 119.950 -0.172 0.000 2.259 110 F HA 0.385 4.911 4.527 -0.002 0.000 0.298 110 F C 1.317 177.026 175.800 -0.153 0.000 1.088 110 F CA 0.669 58.586 58.000 -0.140 0.000 1.358 110 F CB -0.033 38.893 39.000 -0.122 0.000 1.040 110 F HN 0.378 nan 8.300 nan 0.000 0.505 111 G N 1.055 109.904 108.800 0.081 0.000 2.640 111 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.686 111 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.686 111 G C -0.957 174.062 174.900 0.198 0.000 1.229 111 G CA -1.190 43.965 45.100 0.091 0.000 0.796 111 G HN 0.083 nan 8.290 nan 0.000 0.654 112 E N 0.234 120.610 120.200 0.293 0.000 2.465 112 E HA 0.362 4.711 4.350 -0.002 0.000 0.260 112 E C 1.437 178.181 176.600 0.239 0.000 0.980 112 E CA 1.188 57.711 56.400 0.205 0.000 0.927 112 E CB 0.723 30.497 29.700 0.124 0.000 0.934 112 E HN 2.222 nan 8.360 nan 0.000 0.459 113 G N 1.930 110.811 108.800 0.136 0.000 2.155 113 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 113 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 113 G C 0.196 175.151 174.900 0.092 0.000 0.983 113 G CA 0.347 45.506 45.100 0.099 0.000 0.676 113 G HN 0.373 nan 8.290 nan 0.000 0.528 114 V N -0.321 119.648 119.914 0.092 0.000 2.547 114 V HA 0.823 4.942 4.120 -0.002 0.000 0.299 114 V C 1.311 177.371 176.094 -0.056 0.000 1.040 114 V CA 0.430 62.740 62.300 0.015 0.000 0.913 114 V CB 0.888 32.689 31.823 -0.038 0.000 0.992 114 V HN 2.169 nan 8.190 nan 0.000 0.449 115 A N 3.801 126.511 122.820 -0.182 0.000 5.277 115 A HA -0.307 4.011 4.320 -0.002 0.000 0.304 115 A C 1.039 178.407 177.584 -0.359 0.000 1.976 115 A CA 1.931 53.695 52.037 -0.454 0.000 0.715 115 A CB -2.001 16.497 19.000 -0.837 0.000 1.275 115 A HN 1.036 nan 8.150 nan 0.000 0.367 116 Y N 0.118 120.382 120.300 -0.061 0.000 2.483 116 Y HA 0.137 4.685 4.550 -0.002 0.000 0.291 116 Y C 2.724 178.669 175.900 0.075 0.000 1.143 116 Y CA 1.536 59.652 58.100 0.026 0.000 1.289 116 Y CB -0.439 38.042 38.460 0.036 0.000 0.983 116 Y HN 0.784 nan 8.280 nan 0.000 0.556 117 A N 0.197 123.115 122.820 0.164 0.000 2.178 117 A HA 0.445 4.764 4.320 -0.002 0.000 0.211 117 A C 1.499 179.105 177.584 0.036 0.000 1.157 117 A CA 0.336 52.439 52.037 0.109 0.000 0.780 117 A CB -0.603 18.468 19.000 0.118 0.000 0.828 117 A HN 0.243 nan 8.150 nan 0.000 0.476 118 A N 0.773 123.599 122.820 0.011 0.000 2.366 118 A HA 0.556 4.875 4.320 -0.002 0.000 0.249 118 A C -2.368 175.172 177.584 -0.072 0.000 1.084 118 A CA -1.244 50.776 52.037 -0.029 0.000 0.794 118 A CB -0.369 18.610 19.000 -0.035 0.000 1.034 118 A HN 0.222 nan 8.150 nan 0.000 0.491 119 P HA 0.075 nan 4.420 nan 0.000 0.270 119 P C 0.075 177.315 177.300 -0.100 0.000 1.223 119 P CA 0.199 63.180 63.100 -0.199 0.000 0.785 119 P CB 0.141 31.753 31.700 -0.146 0.000 0.923 120 Y N 1.481 121.783 120.300 0.005 0.000 2.097 120 Y HA -0.199 4.351 4.550 -0.002 0.000 0.282 120 Y C -0.367 175.525 175.900 -0.013 0.000 1.152 120 Y CA 1.322 59.430 58.100 0.013 0.000 1.136 120 Y CB -2.231 36.244 38.460 0.024 0.000 0.975 120 Y HN 0.448 nan 8.280 nan 0.000 0.498 121 P HA -0.169 nan 4.420 nan 0.000 0.218 121 P C 1.229 178.534 177.300 0.008 0.000 1.149 121 P CA 1.633 64.764 63.100 0.053 0.000 0.817 121 P CB -0.059 31.658 31.700 0.029 0.000 0.785 122 R N -0.638 119.851 120.500 -0.018 0.000 2.093 122 R HA 0.023 4.362 4.340 -0.002 0.000 0.224 122 R C 2.218 178.507 176.300 -0.019 0.000 1.101 122 R CA 0.881 56.949 56.100 -0.054 0.000 0.979 122 R CB -0.651 29.564 30.300 -0.141 0.000 0.877 122 R HN 0.116 nan 8.270 nan 0.000 0.441 123 M N 0.423 120.015 119.600 -0.014 0.000 2.080 123 M HA -0.236 4.243 4.480 -0.002 0.000 0.260 123 M C 2.232 178.486 176.300 -0.076 0.000 1.068 123 M CA 1.917 57.192 55.300 -0.043 0.000 1.109 123 M CB -0.162 32.463 32.600 0.042 0.000 1.342 123 M HN 0.033 nan 8.290 nan 0.000 0.405 124 R N 0.438 120.916 120.500 -0.036 0.000 2.081 124 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 124 R C 1.817 178.004 176.300 -0.187 0.000 1.131 124 R CA 2.222 58.270 56.100 -0.087 0.000 0.960 124 R CB -0.353 29.914 30.300 -0.055 0.000 0.856 124 R HN 0.563 nan 8.270 nan 0.000 0.436 125 E N -0.031 120.046 120.200 -0.205 0.000 2.077 125 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 125 E C 2.149 178.255 176.600 -0.824 0.000 0.989 125 E CA 1.479 57.601 56.400 -0.462 0.000 0.800 125 E CB -0.067 29.513 29.700 -0.200 0.000 0.746 125 E HN 0.538 nan 8.360 nan 0.000 0.452 126 Q N 0.560 120.133 119.800 -0.379 0.000 2.050 126 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 126 Q C 2.409 178.268 176.000 -0.234 0.000 0.980 126 Q CA 1.085 56.742 55.803 -0.243 0.000 0.840 126 Q CB -0.165 28.544 28.738 -0.048 0.000 0.898 126 Q HN 0.280 nan 8.270 nan 0.000 0.424 127 L N 0.832 121.914 121.223 -0.235 0.000 2.046 127 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 127 L C 1.974 178.757 176.870 -0.145 0.000 1.077 127 L CA 0.786 55.519 54.840 -0.179 0.000 0.747 127 L CB -0.486 41.482 42.059 -0.152 0.000 0.896 127 L HN 0.257 nan 8.230 nan 0.000 0.432 128 N N 0.096 118.665 118.700 -0.218 0.000 2.120 128 N HA -0.176 4.563 4.740 -0.002 0.000 0.188 128 N C 1.809 177.279 175.510 -0.067 0.000 1.024 128 N CA 1.479 54.427 53.050 -0.170 0.000 0.852 128 N CB -0.488 37.854 38.487 -0.241 0.000 1.003 128 N HN 0.300 nan 8.380 nan 0.000 0.424 129 F N 0.382 120.289 119.950 -0.073 0.000 2.126 129 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 129 F C 2.222 177.981 175.800 -0.070 0.000 1.096 129 F CA 0.231 58.178 58.000 -0.088 0.000 1.255 129 F CB -0.283 38.641 39.000 -0.127 0.000 0.997 129 F HN 0.048 nan 8.300 nan 0.000 0.479 130 L N 0.696 121.981 121.223 0.102 0.000 2.093 130 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 130 L C 2.424 179.312 176.870 0.030 0.000 1.085 130 L CA 1.704 56.571 54.840 0.045 0.000 0.755 130 L CB -1.001 41.058 42.059 -0.000 0.000 0.904 130 L HN 0.034 nan 8.230 nan 0.000 0.435 131 A N -0.642 122.187 122.820 0.015 0.000 1.908 131 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 131 A C 2.158 179.750 177.584 0.014 0.000 1.181 131 A CA 1.914 53.959 52.037 0.013 0.000 0.627 131 A CB -0.686 18.310 19.000 -0.005 0.000 0.818 131 A HN 0.606 nan 8.150 nan 0.000 0.445 132 E N -0.354 119.861 120.200 0.025 0.000 2.160 132 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 132 E C 1.596 178.197 176.600 0.003 0.000 0.991 132 E CA 1.217 57.627 56.400 0.016 0.000 0.810 132 E CB -0.056 29.675 29.700 0.050 0.000 0.742 132 E HN 0.542 nan 8.360 nan 0.000 0.466 133 E N -0.168 120.042 120.200 0.017 0.000 2.481 133 E HA -0.022 4.327 4.350 -0.002 0.000 0.195 133 E C 1.240 177.859 176.600 0.033 0.000 1.047 133 E CA 0.476 56.886 56.400 0.015 0.000 0.867 133 E CB 0.352 30.059 29.700 0.012 0.000 0.858 133 E HN 0.326 nan 8.360 nan 0.000 0.513 134 L N 1.105 122.352 121.223 0.040 0.000 2.910 134 L HA 0.119 4.458 4.340 -0.002 0.000 0.252 134 L C 0.690 177.624 176.870 0.106 0.000 1.195 134 L CA -0.187 54.726 54.840 0.122 0.000 1.003 134 L CB 0.264 42.383 42.059 0.101 0.000 1.328 134 L HN -0.067 nan 8.230 nan 0.000 0.540 135 T N -2.401 112.113 114.554 -0.068 0.000 2.868 135 T HA 0.202 4.551 4.350 -0.002 0.000 0.292 135 T C 1.590 175.883 174.700 -0.677 0.000 1.028 135 T CA -0.567 61.382 62.100 -0.252 0.000 1.059 135 T CB 1.353 70.113 68.868 -0.180 0.000 0.991 135 T HN 0.264 nan 8.240 nan 0.000 0.531 136 I N -0.575 119.496 120.570 -0.831 0.000 2.614 136 I HA 0.067 4.236 4.170 -0.002 0.000 0.258 136 I C 2.462 178.219 176.117 -0.601 0.000 1.189 136 I CA 1.057 61.635 61.300 -1.203 0.000 1.462 136 I CB -0.885 36.807 38.000 -0.514 0.000 1.092 136 I HN 0.694 nan 8.210 nan 0.000 0.442 137 A N 2.385 124.975 122.820 -0.384 0.000 1.948 137 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 137 A C 2.161 179.591 177.584 -0.256 0.000 1.177 137 A CA 1.652 53.534 52.037 -0.258 0.000 0.636 137 A CB -0.475 18.415 19.000 -0.184 0.000 0.815 137 A HN 0.466 nan 8.150 nan 0.000 0.449 138 K N -0.883 119.346 120.400 -0.286 0.000 2.525 138 K HA 0.082 4.400 4.320 -0.002 0.000 0.192 138 K C 0.386 176.685 176.600 -0.502 0.000 1.029 138 K CA 0.220 56.353 56.287 -0.257 0.000 1.029 138 K CB -0.162 32.259 32.500 -0.132 0.000 0.814 138 K HN 0.511 nan 8.250 nan 0.000 0.503 139 F N 1.463 121.049 119.950 -0.607 0.000 2.765 139 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 139 F C 1.969 177.612 175.800 -0.262 0.000 1.111 139 F CA -0.130 57.454 58.000 -0.693 0.000 1.359 139 F CB -0.069 38.938 39.000 0.012 0.000 1.097 139 F HN -0.013 nan 8.300 nan 0.000 0.577 140 Q N 0.193 119.959 119.800 -0.056 0.000 2.226 140 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 140 Q C 1.154 177.204 176.000 0.084 0.000 0.975 140 Q CA 1.040 56.836 55.803 -0.011 0.000 0.866 140 Q CB -0.241 28.416 28.738 -0.135 0.000 0.915 140 Q HN 0.387 nan 8.270 nan 0.000 0.440 141 N N -0.662 118.107 118.700 0.115 0.000 2.280 141 N HA 0.024 4.763 4.740 -0.002 0.000 0.192 141 N C 1.106 176.824 175.510 0.347 0.000 1.109 141 N CA 0.112 53.280 53.050 0.197 0.000 0.855 141 N CB 0.079 38.679 38.487 0.188 0.000 0.974 141 N HN 0.106 nan 8.380 nan 0.000 0.482 142 F N 1.053 121.068 119.950 0.109 0.000 2.163 142 F HA -0.009 4.517 4.527 -0.002 0.000 0.297 142 F C 2.324 178.138 175.800 0.023 0.000 1.094 142 F CA 0.223 58.262 58.000 0.065 0.000 1.290 142 F CB -0.938 38.083 39.000 0.033 0.000 1.017 142 F HN -0.194 nan 8.300 nan 0.000 0.483 143 V N 1.094 121.145 119.914 0.229 0.000 2.287 143 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 143 V C -0.319 175.826 176.094 0.085 0.000 1.053 143 V CA 2.125 64.489 62.300 0.106 0.000 1.027 143 V CB -1.824 30.047 31.823 0.081 0.000 0.646 143 V HN 0.160 nan 8.190 nan 0.000 0.447 144 P HA -0.098 nan 4.420 nan 0.000 0.217 144 P C 1.613 178.965 177.300 0.087 0.000 1.150 144 P CA 1.885 65.031 63.100 0.076 0.000 0.832 144 P CB -0.130 31.605 31.700 0.059 0.000 0.787 145 A N -0.936 121.939 122.820 0.091 0.000 1.969 145 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 145 A C 2.146 179.764 177.584 0.056 0.000 1.169 145 A CA 1.198 53.282 52.037 0.078 0.000 0.635 145 A CB -1.525 17.510 19.000 0.059 0.000 0.810 145 A HN 0.104 nan 8.150 nan 0.000 0.445 146 I N -0.950 119.635 120.570 0.024 0.000 2.163 146 I HA -0.279 3.890 4.170 -0.002 0.000 0.240 146 I C 2.738 178.856 176.117 0.002 0.000 1.081 146 I CA 1.698 62.982 61.300 -0.027 0.000 1.353 146 I CB -0.427 37.525 38.000 -0.081 0.000 1.054 146 I HN 0.431 nan 8.210 nan 0.000 0.407 147 Q N 0.220 120.042 119.800 0.037 0.000 2.077 147 Q HA -0.337 4.002 4.340 -0.002 0.000 0.206 147 Q C 2.287 178.332 176.000 0.074 0.000 0.989 147 Q CA 2.195 58.030 55.803 0.052 0.000 0.853 147 Q CB -0.174 28.607 28.738 0.071 0.000 0.907 147 Q HN 0.508 nan 8.270 nan 0.000 0.418 148 H N 0.128 119.199 119.070 0.002 0.000 2.352 148 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 148 H C 1.748 177.072 175.328 -0.007 0.000 1.097 148 H CA 1.962 58.012 56.048 0.003 0.000 1.311 148 H CB 0.197 29.963 29.762 0.008 0.000 1.377 148 H HN 0.277 nan 8.280 nan 0.000 0.504 149 E N -0.182 120.005 120.200 -0.023 0.000 2.106 149 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 149 E C 2.584 179.119 176.600 -0.108 0.000 0.984 149 E CA 0.966 57.310 56.400 -0.094 0.000 0.806 149 E CB -0.382 29.289 29.700 -0.049 0.000 0.750 149 E HN 0.377 nan 8.360 nan 0.000 0.458 150 V N 1.352 121.209 119.914 -0.096 0.000 2.358 150 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 150 V C 2.418 178.444 176.094 -0.114 0.000 1.047 150 V CA 1.615 63.843 62.300 -0.121 0.000 1.035 150 V CB -0.398 31.367 31.823 -0.096 0.000 0.658 150 V HN 0.172 nan 8.190 nan 0.000 0.452 151 R N -0.057 120.393 120.500 -0.084 0.000 2.075 151 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 151 R C 2.463 178.683 176.300 -0.132 0.000 1.126 151 R CA 1.135 57.194 56.100 -0.068 0.000 0.963 151 R CB -0.329 29.963 30.300 -0.013 0.000 0.858 151 R HN 0.462 nan 8.270 nan 0.000 0.435 152 K N 0.109 120.378 120.400 -0.218 0.000 2.059 152 K HA -0.225 4.094 4.320 -0.002 0.000 0.212 152 K C 1.955 178.448 176.600 -0.179 0.000 1.050 152 K CA 1.759 57.912 56.287 -0.224 0.000 0.927 152 K CB -0.357 31.977 32.500 -0.276 0.000 0.714 152 K HN 0.103 nan 8.250 nan 0.000 0.447 153 F N 1.542 121.314 119.950 -0.296 0.000 2.075 153 F HA -0.211 4.315 4.527 -0.002 0.000 0.297 153 F C 2.394 177.887 175.800 -0.511 0.000 1.113 153 F CA 1.547 59.325 58.000 -0.370 0.000 1.218 153 F CB -0.172 38.578 39.000 -0.418 0.000 0.984 153 F HN -0.051 nan 8.300 nan 0.000 0.472 154 M N 0.069 119.410 119.600 -0.432 0.000 2.082 154 M HA -0.258 4.221 4.480 -0.002 0.000 0.258 154 M C 2.422 178.570 176.300 -0.253 0.000 1.069 154 M CA 1.954 56.916 55.300 -0.563 0.000 1.102 154 M CB -0.845 31.589 32.600 -0.277 0.000 1.336 154 M HN 0.311 nan 8.290 nan 0.000 0.404 155 A N -0.129 122.604 122.820 -0.144 0.000 2.024 155 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 155 A C 2.217 179.729 177.584 -0.121 0.000 1.164 155 A CA 1.933 53.927 52.037 -0.072 0.000 0.643 155 A CB -0.686 18.278 19.000 -0.060 0.000 0.806 155 A HN 0.554 nan 8.150 nan 0.000 0.451 156 A N -1.365 121.306 122.820 -0.248 0.000 2.063 156 A HA 0.112 4.431 4.320 -0.002 0.000 0.211 156 A C 1.722 179.139 177.584 -0.279 0.000 1.177 156 A CA 0.903 52.794 52.037 -0.243 0.000 0.759 156 A CB 0.010 18.838 19.000 -0.286 0.000 0.857 156 A HN 0.518 nan 8.150 nan 0.000 0.468 157 N N -2.259 116.180 118.700 -0.435 0.000 2.297 157 N HA 0.028 4.767 4.740 -0.002 0.000 0.208 157 N C -0.571 174.921 175.510 -0.030 0.000 1.176 157 N CA 0.207 53.016 53.050 -0.402 0.000 0.882 157 N CB 0.506 38.382 38.487 -1.018 0.000 1.134 157 N HN 0.546 nan 8.380 nan 0.000 0.489 158 W N 2.746 123.802 121.300 -0.407 0.000 1.710 158 W HA 0.284 4.942 4.660 -0.002 0.000 0.326 158 W C 0.499 176.956 176.519 -0.103 0.000 0.801 158 W CA -1.177 55.762 57.345 -0.677 0.000 2.715 158 W CB -0.475 28.304 29.460 -1.135 0.000 1.934 158 W HN 0.065 nan 8.180 nan 0.000 0.609 159 D N 0.237 120.775 120.400 0.230 0.000 2.162 159 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 159 D C 1.048 177.498 176.300 0.249 0.000 0.967 159 D CA 1.045 55.166 54.000 0.201 0.000 0.840 159 D CB -0.030 40.825 40.800 0.093 0.000 0.972 159 D HN 0.198 nan 8.370 nan 0.000 0.482 160 K N 0.709 121.293 120.400 0.305 0.000 2.525 160 K HA 0.116 4.435 4.320 -0.002 0.000 0.262 160 K C -0.046 176.694 176.600 0.232 0.000 1.049 160 K CA -0.026 56.383 56.287 0.204 0.000 0.961 160 K CB 0.128 32.694 32.500 0.111 0.000 1.258 160 K HN -0.129 nan 8.250 nan 0.000 0.501 161 D N -1.001 119.439 120.400 0.067 0.000 2.367 161 D HA 0.061 4.700 4.640 -0.002 0.000 0.207 161 D C -0.449 175.775 176.300 -0.127 0.000 1.034 161 D CA 0.191 54.200 54.000 0.015 0.000 0.861 161 D CB 0.305 41.094 40.800 -0.018 0.000 0.943 161 D HN 0.348 nan 8.370 nan 0.000 0.515 162 E N 0.101 120.137 120.200 -0.272 0.000 2.308 162 E HA 0.646 4.995 4.350 -0.002 0.000 0.275 162 E C -0.302 175.879 176.600 -0.700 0.000 0.890 162 E CA -0.896 55.217 56.400 -0.480 0.000 0.754 162 E CB 2.350 31.893 29.700 -0.261 0.000 1.207 162 E HN 0.145 nan 8.360 nan 0.000 0.426 163 G N 1.248 109.400 108.800 -1.080 0.000 2.608 163 G HA2 0.544 4.503 3.960 -0.002 0.000 0.291 163 G HA3 0.544 4.503 3.960 -0.002 0.000 0.291 163 G C -1.408 173.275 174.900 -0.362 0.000 1.425 163 G CA -0.635 44.076 45.100 -0.648 0.000 0.787 163 G HN 0.297 nan 8.290 nan 0.000 0.484 164 E N -0.797 119.360 120.200 -0.073 0.000 2.266 164 E HA 0.664 5.013 4.350 -0.002 0.000 0.268 164 E C -0.513 176.127 176.600 0.067 0.000 0.879 164 E CA -0.660 55.731 56.400 -0.014 0.000 0.762 164 E CB 2.785 32.466 29.700 -0.032 0.000 1.199 164 E HN 0.699 nan 8.360 nan 0.000 0.422 165 I N -1.180 119.422 120.570 0.052 0.000 3.195 165 I HA 0.534 4.703 4.170 -0.002 0.000 0.313 165 I C -1.117 175.019 176.117 0.033 0.000 1.237 165 I CA -1.121 60.224 61.300 0.075 0.000 0.963 165 I CB 2.154 40.206 38.000 0.087 0.000 1.278 165 I HN 0.250 nan 8.210 nan 0.000 0.460 166 N N 2.406 121.136 118.700 0.050 0.000 2.439 166 N HA 0.219 4.958 4.740 -0.002 0.000 0.249 166 N C 0.194 175.708 175.510 0.007 0.000 1.003 166 N CA -0.362 52.692 53.050 0.007 0.000 0.942 166 N CB 1.717 40.204 38.487 0.001 0.000 1.115 166 N HN 0.823 nan 8.380 nan 0.000 0.505 167 L N 5.260 126.450 121.223 -0.055 0.000 2.109 167 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 167 L C 1.882 178.693 176.870 -0.099 0.000 1.086 167 L CA 1.261 56.052 54.840 -0.081 0.000 0.760 167 L CB -0.543 41.409 42.059 -0.178 0.000 0.910 167 L HN 0.586 nan 8.230 nan 0.000 0.437 168 L N -0.201 120.944 121.223 -0.130 0.000 2.017 168 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 168 L C 2.380 179.196 176.870 -0.090 0.000 1.073 168 L CA 1.892 56.648 54.840 -0.140 0.000 0.745 168 L CB -0.710 41.245 42.059 -0.172 0.000 0.894 168 L HN 0.388 nan 8.230 nan 0.000 0.432 169 E N -0.710 119.459 120.200 -0.052 0.000 2.110 169 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 169 E C 1.753 178.329 176.600 -0.041 0.000 0.988 169 E CA 1.377 57.762 56.400 -0.024 0.000 0.804 169 E CB -0.156 29.553 29.700 0.016 0.000 0.745 169 E HN 0.539 nan 8.360 nan 0.000 0.458 170 D N 0.058 120.451 120.400 -0.011 0.000 2.123 170 D HA -0.089 4.549 4.640 -0.002 0.000 0.200 170 D C 1.938 178.038 176.300 -0.333 0.000 0.976 170 D CA 0.706 54.658 54.000 -0.079 0.000 0.831 170 D CB -0.475 40.486 40.800 0.267 0.000 0.974 170 D HN 0.196 nan 8.370 nan 0.000 0.469 171 C N 0.197 119.379 119.300 -0.197 0.000 2.425 171 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 171 C C 2.965 177.816 174.990 -0.232 0.000 1.280 171 C CA 1.048 59.929 59.018 -0.228 0.000 1.744 171 C CB -0.883 26.764 27.740 -0.154 0.000 1.989 171 C HN 0.337 nan 8.230 nan 0.000 0.491 172 S N 0.332 115.928 115.700 -0.174 0.000 2.359 172 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 172 S C 1.852 176.340 174.600 -0.186 0.000 1.035 172 S CA 2.428 60.544 58.200 -0.140 0.000 1.018 172 S CB -0.452 62.706 63.200 -0.072 0.000 0.876 172 S HN 0.698 nan 8.310 nan 0.000 0.448 173 T N 2.324 116.736 114.554 -0.237 0.000 2.746 173 T HA -0.027 4.322 4.350 -0.002 0.000 0.267 173 T C 1.867 176.358 174.700 -0.349 0.000 1.039 173 T CA 1.598 63.547 62.100 -0.252 0.000 1.142 173 T CB -0.316 68.432 68.868 -0.200 0.000 0.866 173 T HN 0.394 nan 8.240 nan 0.000 0.444 174 M N 0.296 119.559 119.600 -0.561 0.000 2.149 174 M HA -0.057 4.422 4.480 -0.002 0.000 0.261 174 M C 2.095 178.236 176.300 -0.265 0.000 1.064 174 M CA 1.363 56.377 55.300 -0.478 0.000 1.102 174 M CB -0.374 31.896 32.600 -0.550 0.000 1.369 174 M HN 0.180 nan 8.290 nan 0.000 0.408 175 I N -0.065 120.369 120.570 -0.227 0.000 2.286 175 I HA -0.231 3.937 4.170 -0.002 0.000 0.245 175 I C 2.372 178.417 176.117 -0.121 0.000 1.104 175 I CA 1.360 62.561 61.300 -0.164 0.000 1.397 175 I CB -0.791 37.124 38.000 -0.140 0.000 1.072 175 I HN 0.309 nan 8.210 nan 0.000 0.417 176 I N 1.257 121.756 120.570 -0.118 0.000 2.226 176 I HA -0.344 3.825 4.170 -0.002 0.000 0.245 176 I C 2.176 178.287 176.117 -0.009 0.000 1.100 176 I CA 1.453 62.718 61.300 -0.059 0.000 1.374 176 I CB -0.101 37.858 38.000 -0.069 0.000 1.057 176 I HN 0.252 nan 8.210 nan 0.000 0.413 177 N N 0.433 119.105 118.700 -0.047 0.000 2.084 177 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 177 N C 1.890 177.378 175.510 -0.037 0.000 1.030 177 N CA 2.277 55.312 53.050 -0.025 0.000 0.849 177 N CB -0.996 37.464 38.487 -0.046 0.000 1.012 177 N HN 0.520 nan 8.380 nan 0.000 0.423 178 T N -1.385 113.119 114.554 -0.084 0.000 2.777 178 T HA 0.066 4.415 4.350 -0.002 0.000 0.266 178 T C 2.026 176.671 174.700 -0.091 0.000 1.040 178 T CA 1.288 63.327 62.100 -0.102 0.000 1.141 178 T CB -0.556 68.220 68.868 -0.153 0.000 0.868 178 T HN 0.177 nan 8.240 nan 0.000 0.444 179 A N 0.828 123.619 122.820 -0.049 0.000 1.877 179 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 179 A C 2.805 180.309 177.584 -0.133 0.000 1.186 179 A CA 1.614 53.668 52.037 0.027 0.000 0.620 179 A CB -1.487 17.552 19.000 0.064 0.000 0.822 179 A HN 0.704 nan 8.150 nan 0.000 0.443 180 C N -1.586 117.688 119.300 -0.044 0.000 2.432 180 C HA -0.082 4.377 4.460 -0.002 0.000 0.277 180 C C 2.844 177.803 174.990 -0.052 0.000 1.249 180 C CA 1.372 60.400 59.018 0.017 0.000 1.725 180 C CB -1.102 26.805 27.740 0.278 0.000 2.028 180 C HN 0.742 nan 8.230 nan 0.000 0.477 181 Q N 0.101 119.878 119.800 -0.038 0.000 2.152 181 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 181 Q C 2.113 178.023 176.000 -0.150 0.000 0.985 181 Q CA 2.201 57.976 55.803 -0.047 0.000 0.863 181 Q CB -0.574 28.151 28.738 -0.022 0.000 0.904 181 Q HN 0.729 nan 8.270 nan 0.000 0.422 182 C N -1.086 118.028 119.300 -0.311 0.000 2.475 182 C HA 0.068 4.527 4.460 -0.002 0.000 0.279 182 C C 2.331 176.963 174.990 -0.596 0.000 1.322 182 C CA 0.349 58.972 59.018 -0.659 0.000 1.734 182 C CB -0.787 26.249 27.740 -1.173 0.000 2.005 182 C HN 0.497 nan 8.230 nan 0.000 0.495 183 L N -1.797 119.067 121.223 -0.599 0.000 2.416 183 L HA 0.249 4.588 4.340 -0.002 0.000 0.216 183 L C -0.015 176.567 176.870 -0.480 0.000 1.098 183 L CA 0.577 55.016 54.840 -0.667 0.000 0.840 183 L CB -0.128 41.311 42.059 -1.032 0.000 0.981 183 L HN 0.257 nan 8.230 nan 0.000 0.462 184 F N -0.072 119.834 119.950 -0.074 0.000 2.482 184 F HA 0.514 5.040 4.527 -0.002 0.000 0.331 184 F C 1.106 176.878 175.800 -0.046 0.000 1.115 184 F CA -1.133 56.827 58.000 -0.067 0.000 0.955 184 F CB 1.271 40.212 39.000 -0.099 0.000 1.136 184 F HN -0.181 nan 8.300 nan 0.000 0.452 185 G N 1.643 110.538 108.800 0.157 0.000 2.664 185 G HA2 0.007 3.966 3.960 -0.002 0.000 0.242 185 G HA3 0.007 3.966 3.960 -0.002 0.000 0.242 185 G C 0.776 175.713 174.900 0.062 0.000 1.225 185 G CA -0.323 44.825 45.100 0.081 0.000 0.849 185 G HN 0.746 nan 8.290 nan 0.000 0.581 186 E N 0.472 120.696 120.200 0.039 0.000 2.065 186 E HA -0.228 4.121 4.350 -0.002 0.000 0.201 186 E C 2.282 178.888 176.600 0.009 0.000 1.016 186 E CA 1.950 58.366 56.400 0.026 0.000 0.818 186 E CB -0.102 29.610 29.700 0.019 0.000 0.749 186 E HN 0.744 nan 8.360 nan 0.000 0.453 187 D N 0.883 121.283 120.400 -0.001 0.000 2.123 187 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 187 D C 2.167 178.441 176.300 -0.043 0.000 0.992 187 D CA 0.745 54.733 54.000 -0.019 0.000 0.833 187 D CB -0.802 39.986 40.800 -0.021 0.000 0.954 187 D HN 0.161 nan 8.370 nan 0.000 0.455 188 L N 0.828 122.019 121.223 -0.053 0.000 2.046 188 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 188 L C 2.384 179.171 176.870 -0.138 0.000 1.077 188 L CA 1.603 56.366 54.840 -0.129 0.000 0.747 188 L CB -0.531 41.425 42.059 -0.171 0.000 0.896 188 L HN -0.087 nan 8.230 nan 0.000 0.432 189 R N -0.643 119.823 120.500 -0.057 0.000 2.189 189 R HA -0.101 4.238 4.340 -0.002 0.000 0.223 189 R C 2.112 178.394 176.300 -0.031 0.000 1.092 189 R CA 1.020 57.100 56.100 -0.032 0.000 0.989 189 R CB -0.252 30.069 30.300 0.035 0.000 0.876 189 R HN 0.397 nan 8.270 nan 0.000 0.457 190 K N 0.232 120.613 120.400 -0.030 0.000 2.103 190 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 190 K C 2.064 178.643 176.600 -0.035 0.000 1.052 190 K CA 0.989 57.263 56.287 -0.022 0.000 0.945 190 K CB 0.038 32.527 32.500 -0.018 0.000 0.722 190 K HN -0.095 nan 8.250 nan 0.000 0.443 191 R N 0.561 121.026 120.500 -0.059 0.000 2.254 191 R HA 0.134 4.473 4.340 -0.002 0.000 0.195 191 R C -0.190 176.060 176.300 -0.084 0.000 0.957 191 R CA 0.503 56.563 56.100 -0.067 0.000 1.024 191 R CB 0.390 30.641 30.300 -0.080 0.000 0.952 191 R HN 0.050 nan 8.270 nan 0.000 0.484 192 L N 1.821 122.977 121.223 -0.111 0.000 2.457 192 L HA 0.323 4.662 4.340 -0.002 0.000 0.259 192 L C -1.565 175.246 176.870 -0.099 0.000 1.377 192 L CA -0.614 54.140 54.840 -0.143 0.000 0.887 192 L CB 0.754 42.626 42.059 -0.310 0.000 1.085 192 L HN 0.131 nan 8.230 nan 0.000 0.509 193 D N 1.831 122.221 120.400 -0.017 0.000 2.398 193 D HA 0.223 4.862 4.640 -0.002 0.000 0.247 193 D C 1.171 177.526 176.300 0.092 0.000 1.227 193 D CA 0.155 54.172 54.000 0.028 0.000 0.980 193 D CB 1.292 42.110 40.800 0.030 0.000 1.106 193 D HN 0.349 nan 8.370 nan 0.000 0.493 194 A N 0.538 123.428 122.820 0.116 0.000 1.940 194 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 194 A C 2.280 179.946 177.584 0.136 0.000 1.176 194 A CA 2.018 54.154 52.037 0.165 0.000 0.631 194 A CB -0.722 18.348 19.000 0.116 0.000 0.814 194 A HN 0.694 nan 8.150 nan 0.000 0.446 195 R N -0.734 119.819 120.500 0.089 0.000 2.081 195 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 195 R C 2.472 178.820 176.300 0.080 0.000 1.131 195 R CA 1.665 57.806 56.100 0.067 0.000 0.960 195 R CB -0.258 30.071 30.300 0.048 0.000 0.856 195 R HN 0.544 nan 8.270 nan 0.000 0.436 196 R N -0.700 119.856 120.500 0.093 0.000 2.075 196 R HA -0.135 4.203 4.340 -0.002 0.000 0.232 196 R C 2.077 178.484 176.300 0.177 0.000 1.126 196 R CA 1.292 57.450 56.100 0.095 0.000 0.963 196 R CB -0.300 30.037 30.300 0.061 0.000 0.858 196 R HN 0.194 nan 8.270 nan 0.000 0.435 197 F N 1.284 121.228 119.950 -0.010 0.000 2.075 197 F HA -0.091 4.434 4.527 -0.002 0.000 0.297 197 F C 2.174 177.971 175.800 -0.006 0.000 1.113 197 F CA 1.182 59.176 58.000 -0.010 0.000 1.218 197 F CB -0.987 38.016 39.000 0.004 0.000 0.984 197 F HN 0.092 nan 8.300 nan 0.000 0.472 198 A N -0.159 122.681 122.820 0.034 0.000 1.917 198 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 198 A C 2.181 179.724 177.584 -0.068 0.000 1.182 198 A CA 1.994 53.967 52.037 -0.108 0.000 0.633 198 A CB -0.952 18.015 19.000 -0.055 0.000 0.819 198 A HN 0.583 nan 8.150 nan 0.000 0.448 199 Q N -0.711 119.093 119.800 0.007 0.000 2.050 199 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 199 Q C 2.129 178.147 176.000 0.030 0.000 0.980 199 Q CA 1.481 57.296 55.803 0.020 0.000 0.840 199 Q CB -0.290 28.472 28.738 0.039 0.000 0.898 199 Q HN 0.692 nan 8.270 nan 0.000 0.424 200 L N 0.175 121.434 121.223 0.061 0.000 2.046 200 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 200 L C 2.237 179.142 176.870 0.058 0.000 1.077 200 L CA 0.917 55.809 54.840 0.086 0.000 0.747 200 L CB -0.294 41.861 42.059 0.160 0.000 0.896 200 L HN 0.264 nan 8.230 nan 0.000 0.432 201 L N -0.730 120.462 121.223 -0.051 0.000 2.093 201 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 201 L C 2.835 179.679 176.870 -0.043 0.000 1.085 201 L CA 1.031 55.802 54.840 -0.114 0.000 0.755 201 L CB -0.709 41.076 42.059 -0.457 0.000 0.904 201 L HN 0.233 nan 8.230 nan 0.000 0.435 202 A N -0.032 122.758 122.820 -0.050 0.000 1.933 202 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 202 A C 2.395 180.019 177.584 0.066 0.000 1.175 202 A CA 1.864 53.904 52.037 0.005 0.000 0.628 202 A CB -0.379 18.620 19.000 -0.002 0.000 0.814 202 A HN 0.309 nan 8.150 nan 0.000 0.444 203 K N -1.032 119.410 120.400 0.070 0.000 2.103 203 K HA -0.002 4.317 4.320 -0.002 0.000 0.204 203 K C 2.042 178.713 176.600 0.119 0.000 1.052 203 K CA 1.376 57.713 56.287 0.083 0.000 0.945 203 K CB -0.200 32.342 32.500 0.070 0.000 0.722 203 K HN 0.505 nan 8.250 nan 0.000 0.443 204 M N 0.124 119.824 119.600 0.166 0.000 2.200 204 M HA -0.128 4.351 4.480 -0.002 0.000 0.265 204 M C 2.070 178.533 176.300 0.272 0.000 1.066 204 M CA 1.382 56.806 55.300 0.207 0.000 1.127 204 M CB -0.076 32.694 32.600 0.284 0.000 1.379 204 M HN 0.206 nan 8.290 nan 0.000 0.420 205 E N 0.292 120.730 120.200 0.397 0.000 2.150 205 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 205 E C 1.954 178.695 176.600 0.235 0.000 0.985 205 E CA 1.489 58.149 56.400 0.434 0.000 0.814 205 E CB 0.106 30.007 29.700 0.336 0.000 0.752 205 E HN 0.484 nan 8.360 nan 0.000 0.466 206 S N 0.272 116.069 115.700 0.161 0.000 2.420 206 S HA -0.202 4.267 4.470 -0.002 0.000 0.237 206 S C 2.043 176.704 174.600 0.102 0.000 1.023 206 S CA 1.618 59.885 58.200 0.112 0.000 0.991 206 S CB -0.525 62.725 63.200 0.084 0.000 0.792 206 S HN 0.314 nan 8.310 nan 0.000 0.488 207 S N 1.079 116.840 115.700 0.101 0.000 2.522 207 S HA 0.254 4.723 4.470 -0.002 0.000 0.227 207 S C 0.675 175.332 174.600 0.095 0.000 0.986 207 S CA -0.330 57.919 58.200 0.081 0.000 0.929 207 S CB -0.785 62.452 63.200 0.061 0.000 0.769 207 S HN 0.546 nan 8.310 nan 0.000 0.529 208 L N 2.038 123.340 121.223 0.131 0.000 2.410 208 L HA 0.414 4.753 4.340 -0.002 0.000 0.273 208 L C -0.403 176.574 176.870 0.178 0.000 1.152 208 L CA -0.026 54.934 54.840 0.198 0.000 0.855 208 L CB 0.506 42.728 42.059 0.271 0.000 1.129 208 L HN 0.281 nan 8.230 nan 0.000 0.463 209 I N 4.837 125.519 120.570 0.186 0.000 2.521 209 I HA 0.210 4.379 4.170 -0.002 0.000 0.277 209 I C -1.824 174.154 176.117 -0.231 0.000 1.054 209 I CA -1.442 59.873 61.300 0.025 0.000 1.117 209 I CB 1.750 39.765 38.000 0.026 0.000 1.217 209 I HN 0.351 nan 8.210 nan 0.000 0.469 210 P HA -0.176 nan 4.420 nan 0.000 0.218 210 P C 1.622 178.578 177.300 -0.573 0.000 1.148 210 P CA 1.016 63.379 63.100 -1.228 0.000 0.822 210 P CB 0.345 31.622 31.700 -0.704 0.000 0.784 211 A N 0.097 122.794 122.820 -0.205 0.000 2.131 211 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 211 A C 2.201 179.779 177.584 -0.011 0.000 1.158 211 A CA 1.725 53.780 52.037 0.030 0.000 0.665 211 A CB -1.454 17.570 19.000 0.041 0.000 0.795 211 A HN 0.213 nan 8.150 nan 0.000 0.460 212 A N -0.548 122.206 122.820 -0.109 0.000 2.125 212 A HA 0.031 4.350 4.320 -0.002 0.000 0.219 212 A C 2.192 179.708 177.584 -0.113 0.000 1.156 212 A CA 1.478 53.483 52.037 -0.053 0.000 0.671 212 A CB -0.849 18.159 19.000 0.013 0.000 0.794 212 A HN 0.934 nan 8.150 nan 0.000 0.459 213 V N -1.468 118.270 119.914 -0.293 0.000 2.407 213 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 213 V C 1.933 177.712 176.094 -0.527 0.000 1.055 213 V CA 2.257 64.268 62.300 -0.482 0.000 1.049 213 V CB -0.557 30.796 31.823 -0.783 0.000 0.662 213 V HN 0.568 nan 8.190 nan 0.000 0.455 214 F N -0.715 119.183 119.950 -0.088 0.000 2.717 214 F HA 0.406 4.932 4.527 -0.002 0.000 0.295 214 F C 1.057 176.824 175.800 -0.054 0.000 1.117 214 F CA 0.157 58.112 58.000 -0.074 0.000 1.361 214 F CB 0.397 39.340 39.000 -0.095 0.000 1.112 214 F HN -0.017 nan 8.300 nan 0.000 0.594 215 L N 2.760 124.042 121.223 0.099 0.000 2.581 215 L HA 0.279 4.618 4.340 -0.002 0.000 0.241 215 L C -1.658 175.223 176.870 0.019 0.000 1.265 215 L CA -1.368 53.504 54.840 0.054 0.000 0.954 215 L CB 1.073 43.163 42.059 0.051 0.000 1.269 215 L HN -0.193 nan 8.230 nan 0.000 0.475 216 P HA -0.154 nan 4.420 nan 0.000 0.230 216 P C 1.572 178.877 177.300 0.009 0.000 1.158 216 P CA 0.854 63.954 63.100 -0.000 0.000 0.769 216 P CB 0.524 32.219 31.700 -0.007 0.000 0.807 217 I N -0.289 120.288 120.570 0.011 0.000 2.399 217 I HA -0.237 3.932 4.170 -0.002 0.000 0.254 217 I C 2.109 178.234 176.117 0.013 0.000 1.146 217 I CA 1.080 62.386 61.300 0.011 0.000 1.412 217 I CB -0.243 37.763 38.000 0.010 0.000 1.076 217 I HN -0.162 nan 8.210 nan 0.000 0.432 218 L N 0.061 121.294 121.223 0.016 0.000 2.187 218 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 218 L C 2.225 179.109 176.870 0.024 0.000 1.100 218 L CA 1.076 55.928 54.840 0.020 0.000 0.765 218 L CB -0.465 41.607 42.059 0.022 0.000 0.904 218 L HN 0.319 nan 8.230 nan 0.000 0.437 219 L N -0.855 120.383 121.223 0.024 0.000 2.465 219 L HA -0.122 4.217 4.340 -0.002 0.000 0.224 219 L C 2.068 178.949 176.870 0.018 0.000 1.145 219 L CA 0.973 55.829 54.840 0.027 0.000 0.834 219 L CB -0.294 41.781 42.059 0.028 0.000 0.944 219 L HN 0.182 nan 8.230 nan 0.000 0.451 220 K N -0.591 119.817 120.400 0.014 0.000 2.380 220 K HA 0.266 4.585 4.320 -0.002 0.000 0.198 220 K C 0.433 177.037 176.600 0.008 0.000 1.070 220 K CA -0.156 56.136 56.287 0.009 0.000 1.040 220 K CB 0.872 33.376 32.500 0.006 0.000 0.903 220 K HN 0.141 nan 8.250 nan 0.000 0.549 221 L N 3.833 125.063 121.223 0.011 0.000 2.380 221 L HA 0.186 4.525 4.340 -0.002 0.000 0.273 221 L C -2.156 174.721 176.870 0.010 0.000 1.138 221 L CA -1.944 52.902 54.840 0.010 0.000 0.832 221 L CB 0.642 42.709 42.059 0.012 0.000 1.124 221 L HN -0.145 nan 8.230 nan 0.000 0.454 222 P HA 0.122 nan 4.420 nan 0.000 0.263 222 P C -1.052 176.256 177.300 0.013 0.000 1.195 222 P CA 0.395 63.500 63.100 0.008 0.000 0.762 222 P CB 0.400 32.103 31.700 0.005 0.000 0.799 223 L N 6.013 127.247 121.223 0.017 0.000 2.431 223 L HA 0.353 4.692 4.340 -0.002 0.000 0.266 223 L C -1.544 175.341 176.870 0.026 0.000 0.978 223 L CA -2.026 52.828 54.840 0.023 0.000 0.822 223 L CB 2.724 44.801 42.059 0.029 0.000 1.310 223 L HN 0.128 nan 8.230 nan 0.000 0.409 224 P HA -0.080 nan 4.420 nan 0.000 0.223 224 P C 0.888 178.211 177.300 0.039 0.000 1.151 224 P CA 0.898 64.015 63.100 0.029 0.000 0.787 224 P CB 0.424 32.140 31.700 0.027 0.000 0.788 225 Q N -0.417 119.408 119.800 0.042 0.000 2.224 225 Q HA -0.056 4.282 4.340 -0.002 0.000 0.203 225 Q C 2.344 178.380 176.000 0.059 0.000 0.970 225 Q CA 1.384 57.218 55.803 0.052 0.000 0.865 225 Q CB -0.820 27.951 28.738 0.054 0.000 0.922 225 Q HN 0.170 nan 8.270 nan 0.000 0.445 226 S N 0.619 116.350 115.700 0.052 0.000 2.370 226 S HA -0.225 4.243 4.470 -0.002 0.000 0.226 226 S C 2.024 176.673 174.600 0.082 0.000 1.033 226 S CA 1.084 59.318 58.200 0.057 0.000 1.011 226 S CB -0.456 62.766 63.200 0.037 0.000 0.852 226 S HN 0.564 nan 8.310 nan 0.000 0.457 227 A N 1.992 124.854 122.820 0.069 0.000 1.902 227 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 227 A C 2.153 179.810 177.584 0.122 0.000 1.181 227 A CA 1.442 53.534 52.037 0.091 0.000 0.623 227 A CB -0.477 18.557 19.000 0.057 0.000 0.818 227 A HN 0.483 nan 8.150 nan 0.000 0.443 228 R N -1.255 119.298 120.500 0.089 0.000 2.092 228 R HA -0.106 4.232 4.340 -0.002 0.000 0.231 228 R C 2.318 178.669 176.300 0.085 0.000 1.119 228 R CA 1.283 57.431 56.100 0.080 0.000 0.970 228 R CB -0.906 29.433 30.300 0.065 0.000 0.864 228 R HN 0.662 nan 8.270 nan 0.000 0.440 229 C N 0.386 119.742 119.300 0.094 0.000 2.457 229 C HA -0.070 4.389 4.460 -0.002 0.000 0.278 229 C C 2.584 177.629 174.990 0.092 0.000 1.309 229 C CA 0.834 59.904 59.018 0.087 0.000 1.735 229 C CB -0.872 26.912 27.740 0.074 0.000 1.992 229 C HN 0.560 nan 8.230 nan 0.000 0.493 230 H N 0.946 120.040 119.070 0.040 0.000 2.319 230 H HA -0.128 4.427 4.556 -0.002 0.000 0.299 230 H C 2.077 177.434 175.328 0.048 0.000 1.092 230 H CA 2.589 58.662 56.048 0.043 0.000 1.302 230 H CB -0.289 29.494 29.762 0.035 0.000 1.373 230 H HN 0.637 nan 8.280 nan 0.000 0.497 231 E N -0.097 120.105 120.200 0.004 0.000 2.031 231 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 231 E C 2.473 179.038 176.600 -0.058 0.000 0.994 231 E CA 0.956 57.333 56.400 -0.039 0.000 0.800 231 E CB -0.257 29.468 29.700 0.042 0.000 0.752 231 E HN 0.615 nan 8.360 nan 0.000 0.447 232 A N 1.461 124.279 122.820 -0.002 0.000 1.902 232 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 232 A C 2.127 179.721 177.584 0.017 0.000 1.181 232 A CA 1.632 53.685 52.037 0.026 0.000 0.623 232 A CB -0.473 18.566 19.000 0.064 0.000 0.818 232 A HN 0.083 nan 8.150 nan 0.000 0.443 233 R N -0.958 119.537 120.500 -0.009 0.000 2.075 233 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 233 R C 2.124 178.395 176.300 -0.047 0.000 1.126 233 R CA 1.871 57.971 56.100 0.000 0.000 0.963 233 R CB -0.504 29.800 30.300 0.007 0.000 0.858 233 R HN 0.492 nan 8.270 nan 0.000 0.435 234 T N 0.804 115.260 114.554 -0.163 0.000 2.746 234 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 234 T C 1.401 176.061 174.700 -0.066 0.000 1.039 234 T CA 1.628 63.632 62.100 -0.161 0.000 1.142 234 T CB -0.124 68.554 68.868 -0.316 0.000 0.866 234 T HN 0.426 nan 8.240 nan 0.000 0.444 235 E N 0.537 120.708 120.200 -0.048 0.000 2.038 235 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 235 E C 2.162 178.756 176.600 -0.010 0.000 1.000 235 E CA 1.017 57.406 56.400 -0.017 0.000 0.803 235 E CB -0.304 29.396 29.700 0.001 0.000 0.750 235 E HN 0.220 nan 8.360 nan 0.000 0.448 236 L N 1.376 122.606 121.223 0.012 0.000 2.012 236 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 236 L C 2.390 179.251 176.870 -0.016 0.000 1.073 236 L CA 1.938 56.785 54.840 0.010 0.000 0.748 236 L CB -0.467 41.640 42.059 0.081 0.000 0.891 236 L HN 0.103 nan 8.230 nan 0.000 0.431 237 Q N -0.857 118.943 119.800 -0.001 0.000 2.170 237 Q HA -0.235 4.104 4.340 -0.002 0.000 0.203 237 Q C 2.146 178.139 176.000 -0.011 0.000 0.976 237 Q CA 1.721 57.526 55.803 0.003 0.000 0.858 237 Q CB 0.025 28.781 28.738 0.030 0.000 0.907 237 Q HN 0.552 nan 8.270 nan 0.000 0.433 238 K N -0.101 120.288 120.400 -0.018 0.000 2.076 238 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 238 K C 2.029 178.608 176.600 -0.034 0.000 1.051 238 K CA 1.015 57.291 56.287 -0.020 0.000 0.949 238 K CB -0.013 32.477 32.500 -0.016 0.000 0.726 238 K HN 0.243 nan 8.250 nan 0.000 0.443 239 I N 1.520 122.061 120.570 -0.049 0.000 2.264 239 I HA -0.302 3.867 4.170 -0.002 0.000 0.248 239 I C 2.129 178.193 176.117 -0.090 0.000 1.111 239 I CA 1.223 62.479 61.300 -0.074 0.000 1.382 239 I CB -0.236 37.703 38.000 -0.102 0.000 1.060 239 I HN 0.107 nan 8.210 nan 0.000 0.418 240 L N -0.695 120.475 121.223 -0.087 0.000 2.056 240 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 240 L C 2.714 179.551 176.870 -0.055 0.000 1.078 240 L CA 1.175 55.962 54.840 -0.088 0.000 0.749 240 L CB -0.693 41.319 42.059 -0.080 0.000 0.901 240 L HN 0.193 nan 8.230 nan 0.000 0.433 241 S N -0.024 115.655 115.700 -0.035 0.000 2.374 241 S HA -0.240 4.229 4.470 -0.002 0.000 0.227 241 S C 1.838 176.422 174.600 -0.027 0.000 1.037 241 S CA 1.798 59.984 58.200 -0.023 0.000 1.024 241 S CB -0.127 63.066 63.200 -0.012 0.000 0.861 241 S HN 0.465 nan 8.310 nan 0.000 0.456 242 E N -0.202 119.977 120.200 -0.034 0.000 2.152 242 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 242 E C 1.975 178.552 176.600 -0.039 0.000 0.983 242 E CA 0.942 57.322 56.400 -0.033 0.000 0.818 242 E CB -0.137 29.544 29.700 -0.033 0.000 0.758 242 E HN 0.493 nan 8.360 nan 0.000 0.467 243 I N 0.919 121.457 120.570 -0.053 0.000 2.252 243 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 243 I C 2.133 178.225 176.117 -0.042 0.000 1.102 243 I CA 1.092 62.359 61.300 -0.056 0.000 1.385 243 I CB -0.032 37.918 38.000 -0.083 0.000 1.064 243 I HN 0.073 nan 8.210 nan 0.000 0.414 244 I N 0.042 120.588 120.570 -0.039 0.000 2.226 244 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 244 I C 2.376 178.479 176.117 -0.023 0.000 1.100 244 I CA 1.552 62.834 61.300 -0.030 0.000 1.374 244 I CB -0.339 37.645 38.000 -0.026 0.000 1.057 244 I HN 0.141 nan 8.210 nan 0.000 0.413 245 I N 0.748 121.305 120.570 -0.022 0.000 2.163 245 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 245 I C 2.791 178.897 176.117 -0.018 0.000 1.085 245 I CA 1.528 62.817 61.300 -0.018 0.000 1.347 245 I CB -0.480 37.510 38.000 -0.016 0.000 1.044 245 I HN 0.196 nan 8.210 nan 0.000 0.408 246 A N 0.673 123.480 122.820 -0.021 0.000 1.877 246 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 246 A C 2.391 179.965 177.584 -0.018 0.000 1.186 246 A CA 1.583 53.608 52.037 -0.019 0.000 0.620 246 A CB -0.612 18.374 19.000 -0.023 0.000 0.822 246 A HN 0.305 nan 8.150 nan 0.000 0.443 247 R N -0.342 120.146 120.500 -0.020 0.000 2.105 247 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 247 R C 2.174 178.465 176.300 -0.015 0.000 1.135 247 R CA 1.676 57.766 56.100 -0.017 0.000 0.967 247 R CB -0.252 30.037 30.300 -0.018 0.000 0.861 247 R HN 0.506 nan 8.270 nan 0.000 0.442 248 K N 0.436 120.827 120.400 -0.016 0.000 2.148 248 K HA -0.151 4.168 4.320 -0.002 0.000 0.204 248 K C 1.886 178.479 176.600 -0.012 0.000 1.050 248 K CA 1.309 57.587 56.287 -0.014 0.000 0.942 248 K CB 0.065 32.556 32.500 -0.014 0.000 0.724 248 K HN 0.278 nan 8.250 nan 0.000 0.446 249 E N 0.799 120.992 120.200 -0.012 0.000 2.072 249 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 249 E C 1.742 178.336 176.600 -0.010 0.000 0.982 249 E CA 1.073 57.467 56.400 -0.010 0.000 0.803 249 E CB 0.085 29.779 29.700 -0.010 0.000 0.755 249 E HN 0.317 nan 8.360 nan 0.000 0.453 250 E N 0.881 121.075 120.200 -0.010 0.000 2.204 250 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 250 E C 1.744 178.338 176.600 -0.009 0.000 0.990 250 E CA 0.822 57.216 56.400 -0.009 0.000 0.821 250 E CB -0.008 29.687 29.700 -0.009 0.000 0.750 250 E HN 0.297 nan 8.360 nan 0.000 0.477 251 E N 0.157 120.351 120.200 -0.010 0.000 2.208 251 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 251 E C 1.308 177.903 176.600 -0.009 0.000 0.988 251 E CA 0.559 56.952 56.400 -0.010 0.000 0.828 251 E CB 0.379 30.072 29.700 -0.012 0.000 0.763 251 E HN 0.063 nan 8.360 nan 0.000 0.478 252 V N 1.427 121.335 119.914 -0.009 0.000 3.596 252 V HA 0.062 4.181 4.120 -0.002 0.000 0.289 252 V C 0.930 177.020 176.094 -0.007 0.000 1.336 252 V CA 0.452 62.747 62.300 -0.008 0.000 1.137 252 V CB -0.213 31.605 31.823 -0.008 0.000 0.966 252 V HN 0.256 nan 8.190 nan 0.000 0.428 253 N N -0.191 118.505 118.700 -0.007 0.000 2.631 253 N HA 0.192 4.931 4.740 -0.002 0.000 0.255 253 N C 0.421 175.927 175.510 -0.006 0.000 1.037 253 N CA 0.216 53.263 53.050 -0.006 0.000 0.919 253 N CB 1.245 39.728 38.487 -0.006 0.000 1.708 253 N HN 0.384 nan 8.380 nan 0.000 0.530 259 S N 3.421 119.138 115.700 0.029 0.000 2.640 259 S HA 0.715 5.184 4.470 -0.002 0.000 0.320 259 S C -0.928 173.704 174.600 0.052 0.000 1.097 259 S CA -0.548 57.669 58.200 0.029 0.000 1.092 259 S CB 0.312 63.526 63.200 0.022 0.000 0.988 259 S HN 0.755 nan 8.310 nan 0.000 0.470 260 D N 3.460 123.892 120.400 0.052 0.000 2.867 260 D HA 0.216 4.855 4.640 -0.002 0.000 0.308 260 D C 1.019 177.356 176.300 0.061 0.000 1.202 260 D CA -0.839 53.205 54.000 0.072 0.000 1.035 260 D CB -0.294 40.567 40.800 0.101 0.000 1.427 260 D HN 0.370 nan 8.370 nan 0.000 0.570 261 L N -0.093 121.167 121.223 0.062 0.000 2.013 261 L HA -0.064 4.275 4.340 -0.002 0.000 0.212 261 L C 2.074 178.990 176.870 0.076 0.000 1.073 261 L CA 1.729 56.602 54.840 0.055 0.000 0.753 261 L CB -1.165 40.910 42.059 0.027 0.000 0.890 261 L HN 0.564 nan 8.230 nan 0.000 0.432 262 L N -0.524 120.771 121.223 0.119 0.000 2.042 262 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 262 L C 2.668 179.545 176.870 0.011 0.000 1.076 262 L CA 2.337 57.214 54.840 0.061 0.000 0.749 262 L CB -0.982 41.102 42.059 0.043 0.000 0.893 262 L HN 0.615 nan 8.230 nan 0.000 0.432 263 S N -1.578 114.129 115.700 0.012 0.000 2.436 263 S HA 0.028 4.497 4.470 -0.002 0.000 0.228 263 S C 2.059 176.636 174.600 -0.038 0.000 1.014 263 S CA 0.431 58.622 58.200 -0.015 0.000 0.950 263 S CB -1.257 61.940 63.200 -0.006 0.000 0.784 263 S HN 0.481 nan 8.310 nan 0.000 0.504 264 G N 2.288 111.071 108.800 -0.027 0.000 2.404 264 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.215 264 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.215 264 G C 1.422 176.263 174.900 -0.098 0.000 1.174 264 G CA 0.784 45.854 45.100 -0.050 0.000 0.780 264 G HN 0.486 nan 8.290 nan 0.000 0.537 265 L N -0.084 121.093 121.223 -0.076 0.000 2.093 265 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 265 L C 2.814 179.574 176.870 -0.183 0.000 1.085 265 L CA 0.379 55.145 54.840 -0.122 0.000 0.755 265 L CB -0.363 41.671 42.059 -0.041 0.000 0.904 265 L HN 0.156 nan 8.230 nan 0.000 0.435 266 L N -0.284 120.867 121.223 -0.120 0.000 2.265 266 L HA -0.162 4.176 4.340 -0.002 0.000 0.215 266 L C 2.616 179.392 176.870 -0.157 0.000 1.117 266 L CA 1.313 56.082 54.840 -0.119 0.000 0.782 266 L CB -0.442 41.575 42.059 -0.070 0.000 0.914 266 L HN 0.379 nan 8.230 nan 0.000 0.441 267 S N -0.706 114.891 115.700 -0.173 0.000 2.558 267 S HA 0.206 4.674 4.470 -0.002 0.000 0.217 267 S C 1.095 175.520 174.600 -0.292 0.000 0.975 267 S CA -0.010 58.083 58.200 -0.180 0.000 0.912 267 S CB -0.209 62.912 63.200 -0.131 0.000 0.776 267 S HN 0.212 nan 8.310 nan 0.000 0.526 268 A N 1.465 124.003 122.820 -0.470 0.000 2.498 268 A HA 0.541 4.860 4.320 -0.002 0.000 0.239 268 A C -0.116 177.022 177.584 -0.743 0.000 1.068 268 A CA -0.163 51.336 52.037 -0.897 0.000 0.766 268 A CB 0.196 18.112 19.000 -1.806 0.000 1.003 268 A HN 0.448 nan 8.150 nan 0.000 0.497 269 V N 3.205 122.752 119.914 -0.612 0.000 2.638 269 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 269 V C -0.539 175.524 176.094 -0.052 0.000 1.052 269 V CA -0.524 61.609 62.300 -0.278 0.000 0.885 269 V CB 1.210 32.969 31.823 -0.107 0.000 0.999 269 V HN 0.854 nan 8.190 nan 0.000 0.424 270 Y N 2.981 123.395 120.300 0.191 0.000 2.394 270 Y HA 0.126 4.674 4.550 -0.002 0.000 0.351 270 Y C 1.902 177.888 175.900 0.144 0.000 1.272 270 Y CA -0.092 58.163 58.100 0.259 0.000 1.508 270 Y CB 0.507 39.068 38.460 0.168 0.000 1.369 270 Y HN 0.476 nan 8.280 nan 0.000 0.639 271 R N 0.331 121.014 120.500 0.305 0.000 2.241 271 R HA -0.148 4.191 4.340 -0.002 0.000 0.224 271 R C 1.040 177.421 176.300 0.134 0.000 1.101 271 R CA 0.959 57.157 56.100 0.163 0.000 0.995 271 R CB -0.411 29.956 30.300 0.111 0.000 0.870 271 R HN 0.767 nan 8.270 nan 0.000 0.463 272 D N -0.147 120.354 120.400 0.168 0.000 2.265 272 D HA -0.097 4.541 4.640 -0.002 0.000 0.208 272 D C 1.274 177.634 176.300 0.101 0.000 0.977 272 D CA 1.512 55.579 54.000 0.111 0.000 0.871 272 D CB -0.099 40.773 40.800 0.119 0.000 0.925 272 D HN 0.480 nan 8.370 nan 0.000 0.485 273 G N -0.176 108.698 108.800 0.122 0.000 2.179 273 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 273 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 273 G C 0.580 175.536 174.900 0.093 0.000 0.977 273 G CA 0.946 46.097 45.100 0.085 0.000 0.641 273 G HN 0.565 nan 8.290 nan 0.000 0.533 274 T N -0.796 113.853 114.554 0.159 0.000 2.943 274 T HA 0.785 5.134 4.350 -0.002 0.000 0.284 274 T C -2.289 172.533 174.700 0.204 0.000 1.015 274 T CA -1.431 60.769 62.100 0.167 0.000 1.042 274 T CB 3.454 72.425 68.868 0.172 0.000 1.055 274 T HN 0.162 nan 8.240 nan 0.000 0.500 275 P HA 0.355 nan 4.420 nan 0.000 0.281 275 P C -0.551 176.815 177.300 0.111 0.000 1.281 275 P CA -1.061 62.041 63.100 0.002 0.000 0.811 275 P CB 0.919 32.605 31.700 -0.024 0.000 1.154 276 M N 1.135 120.713 119.600 -0.038 0.000 2.228 276 M HA 0.122 4.601 4.480 -0.002 0.000 0.351 276 M C 0.733 177.105 176.300 0.119 0.000 1.233 276 M CA 0.148 55.520 55.300 0.121 0.000 1.129 276 M CB 0.432 33.011 32.600 -0.035 0.000 1.604 276 M HN 0.413 nan 8.290 nan 0.000 0.457 277 S N 4.161 119.964 115.700 0.170 0.000 2.589 277 S HA 0.061 4.529 4.470 -0.002 0.000 0.265 277 S C 1.044 175.706 174.600 0.103 0.000 1.342 277 S CA -0.714 57.560 58.200 0.123 0.000 1.005 277 S CB 0.578 63.864 63.200 0.143 0.000 0.909 277 S HN 0.935 nan 8.310 nan 0.000 0.555 278 L N 0.756 122.031 121.223 0.087 0.000 2.083 278 L HA -0.158 4.180 4.340 -0.002 0.000 0.209 278 L C 2.747 179.680 176.870 0.105 0.000 1.083 278 L CA 1.932 56.816 54.840 0.072 0.000 0.752 278 L CB -0.678 41.415 42.059 0.057 0.000 0.899 278 L HN 0.986 nan 8.230 nan 0.000 0.433 279 H N 0.196 119.292 119.070 0.042 0.000 2.353 279 H HA -0.241 4.314 4.556 -0.002 0.000 0.298 279 H C 1.885 177.251 175.328 0.063 0.000 1.103 279 H CA 2.284 58.362 56.048 0.050 0.000 1.293 279 H CB 0.293 30.085 29.762 0.051 0.000 1.372 279 H HN 0.518 nan 8.280 nan 0.000 0.501 280 E N -0.211 120.016 120.200 0.045 0.000 2.046 280 E HA -0.094 4.254 4.350 -0.002 0.000 0.190 280 E C 2.581 179.183 176.600 0.003 0.000 0.982 280 E CA 0.967 57.373 56.400 0.010 0.000 0.800 280 E CB 0.157 29.940 29.700 0.139 0.000 0.756 280 E HN 0.203 nan 8.360 nan 0.000 0.449 281 V N 1.272 121.203 119.914 0.028 0.000 2.287 281 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 281 V C 2.529 178.633 176.094 0.018 0.000 1.053 281 V CA 1.812 64.123 62.300 0.019 0.000 1.027 281 V CB -0.476 31.353 31.823 0.010 0.000 0.646 281 V HN 0.558 nan 8.190 nan 0.000 0.447 282 C N 0.952 120.256 119.300 0.007 0.000 2.429 282 C HA -0.076 4.383 4.460 -0.002 0.000 0.277 282 C C 2.953 177.959 174.990 0.026 0.000 1.262 282 C CA 0.921 59.950 59.018 0.019 0.000 1.733 282 C CB -1.599 26.150 27.740 0.016 0.000 2.010 282 C HN 0.635 nan 8.230 nan 0.000 0.483 283 G N 0.306 109.077 108.800 -0.048 0.000 2.418 283 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 283 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 283 G C 1.543 176.443 174.900 -0.001 0.000 1.158 283 G CA 1.109 46.194 45.100 -0.026 0.000 0.771 283 G HN 0.453 nan 8.290 nan 0.000 0.545 284 M N 0.235 119.819 119.600 -0.028 0.000 2.254 284 M HA 0.203 4.681 4.480 -0.002 0.000 0.265 284 M C 2.568 178.898 176.300 0.050 0.000 1.066 284 M CA 0.515 55.790 55.300 -0.042 0.000 1.123 284 M CB -0.899 31.685 32.600 -0.026 0.000 1.388 284 M HN 0.226 nan 8.290 nan 0.000 0.425 285 I N -0.434 120.204 120.570 0.114 0.000 2.179 285 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 285 I C 2.409 178.703 176.117 0.295 0.000 1.088 285 I CA 0.969 62.401 61.300 0.220 0.000 1.357 285 I CB -0.465 37.680 38.000 0.241 0.000 1.051 285 I HN 0.005 nan 8.210 nan 0.000 0.409 286 V N 1.172 121.263 119.914 0.295 0.000 2.282 286 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 286 V C 2.747 179.126 176.094 0.475 0.000 1.057 286 V CA 2.154 64.696 62.300 0.403 0.000 1.032 286 V CB -1.058 30.970 31.823 0.341 0.000 0.645 286 V HN 0.530 nan 8.190 nan 0.000 0.447 287 A N -0.118 122.888 122.820 0.309 0.000 1.883 287 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 287 A C 2.440 180.169 177.584 0.242 0.000 1.186 287 A CA 2.430 54.591 52.037 0.208 0.000 0.624 287 A CB -0.900 17.892 19.000 -0.346 0.000 0.822 287 A HN 0.619 nan 8.150 nan 0.000 0.444 288 A N -0.963 121.961 122.820 0.175 0.000 1.902 288 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 288 A C 2.191 179.890 177.584 0.192 0.000 1.181 288 A CA 2.092 54.224 52.037 0.159 0.000 0.623 288 A CB -0.484 18.581 19.000 0.109 0.000 0.818 288 A HN 0.448 nan 8.150 nan 0.000 0.443 289 M N -1.698 118.036 119.600 0.222 0.000 2.132 289 M HA -0.028 4.451 4.480 -0.002 0.000 0.263 289 M C 2.011 178.330 176.300 0.032 0.000 1.065 289 M CA 1.277 56.634 55.300 0.094 0.000 1.122 289 M CB -1.557 31.041 32.600 -0.004 0.000 1.365 289 M HN 0.425 nan 8.290 nan 0.000 0.411 290 F N 0.591 120.609 119.950 0.113 0.000 2.234 290 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 290 F C 2.527 178.444 175.800 0.195 0.000 1.087 290 F CA 1.345 59.436 58.000 0.151 0.000 1.340 290 F CB -0.615 38.526 39.000 0.235 0.000 1.031 290 F HN 0.155 nan 8.300 nan 0.000 0.500 291 A N -0.749 122.292 122.820 0.368 0.000 1.970 291 A HA 0.152 4.471 4.320 -0.002 0.000 0.216 291 A C 2.384 180.114 177.584 0.244 0.000 1.170 291 A CA 1.466 53.692 52.037 0.315 0.000 0.645 291 A CB -1.113 18.055 19.000 0.280 0.000 0.816 291 A HN 0.367 nan 8.150 nan 0.000 0.447 292 G N -1.387 107.524 108.800 0.186 0.000 2.784 292 G HA2 0.151 4.109 3.960 -0.002 0.000 0.208 292 G HA3 0.151 4.109 3.960 -0.002 0.000 0.208 292 G C 1.452 176.401 174.900 0.081 0.000 1.120 292 G CA 0.878 46.080 45.100 0.169 0.000 0.774 292 G HN 0.490 nan 8.290 nan 0.000 0.528 293 Q N 0.437 120.220 119.800 -0.029 0.000 1.984 293 Q HA -0.051 4.288 4.340 -0.002 0.000 0.196 293 Q C 2.224 178.135 176.000 -0.148 0.000 0.975 293 Q CA 1.342 57.045 55.803 -0.166 0.000 0.827 293 Q CB -0.440 28.074 28.738 -0.373 0.000 0.894 293 Q HN 0.445 nan 8.270 nan 0.000 0.438 294 H N -0.080 118.989 119.070 -0.001 0.000 2.357 294 H HA -0.041 4.514 4.556 -0.002 0.000 0.301 294 H C 2.203 177.563 175.328 0.053 0.000 1.082 294 H CA 2.120 58.174 56.048 0.010 0.000 1.342 294 H CB -0.745 29.032 29.762 0.024 0.000 1.389 294 H HN 0.596 nan 8.280 nan 0.000 0.511 295 T N -0.915 113.765 114.554 0.209 0.000 2.665 295 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 295 T C 2.361 177.157 174.700 0.161 0.000 1.035 295 T CA 1.828 64.044 62.100 0.193 0.000 1.151 295 T CB -0.561 68.438 68.868 0.219 0.000 0.862 295 T HN 0.151 nan 8.240 nan 0.000 0.438 296 S N 1.881 117.654 115.700 0.122 0.000 2.371 296 S HA -0.078 4.391 4.470 -0.002 0.000 0.224 296 S C 2.608 177.231 174.600 0.039 0.000 1.029 296 S CA 1.290 59.538 58.200 0.080 0.000 0.978 296 S CB -0.565 62.648 63.200 0.022 0.000 0.833 296 S HN 0.866 nan 8.310 nan 0.000 0.466 297 S N 1.949 117.658 115.700 0.015 0.000 2.368 297 S HA -0.010 4.459 4.470 -0.002 0.000 0.224 297 S C 1.826 176.422 174.600 -0.007 0.000 1.029 297 S CA 0.850 59.036 58.200 -0.023 0.000 0.988 297 S CB -0.717 62.460 63.200 -0.039 0.000 0.838 297 S HN 0.450 nan 8.310 nan 0.000 0.462 298 I N 1.838 122.434 120.570 0.043 0.000 2.226 298 I HA -0.152 4.016 4.170 -0.002 0.000 0.245 298 I C 2.776 178.975 176.117 0.137 0.000 1.100 298 I CA 1.559 62.883 61.300 0.040 0.000 1.374 298 I CB -0.825 37.243 38.000 0.113 0.000 1.057 298 I HN 0.346 nan 8.210 nan 0.000 0.413 299 T N -0.070 114.592 114.554 0.180 0.000 2.746 299 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 299 T C 1.900 176.705 174.700 0.176 0.000 1.039 299 T CA 2.013 64.248 62.100 0.224 0.000 1.142 299 T CB -0.356 68.627 68.868 0.192 0.000 0.866 299 T HN 0.376 nan 8.240 nan 0.000 0.444 300 T N 1.895 116.502 114.554 0.088 0.000 2.674 300 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 300 T C 2.317 177.023 174.700 0.010 0.000 1.039 300 T CA 1.731 63.856 62.100 0.041 0.000 1.150 300 T CB -0.808 68.046 68.868 -0.022 0.000 0.864 300 T HN 0.401 nan 8.240 nan 0.000 0.427 301 T N 0.591 115.113 114.554 -0.055 0.000 2.652 301 T HA -0.159 4.189 4.350 -0.002 0.000 0.267 301 T C 1.634 176.250 174.700 -0.141 0.000 1.039 301 T CA 1.486 63.491 62.100 -0.159 0.000 1.153 301 T CB -0.663 68.045 68.868 -0.265 0.000 0.863 301 T HN 0.533 nan 8.240 nan 0.000 0.428 302 W N 1.409 122.649 121.300 -0.100 0.000 2.338 302 W HA -0.151 4.509 4.660 -0.001 0.000 0.304 302 W C 3.031 179.457 176.519 -0.155 0.000 1.212 302 W CA 0.790 58.038 57.345 -0.161 0.000 1.264 302 W CB -0.407 29.041 29.460 -0.021 0.000 1.142 302 W HN 0.175 nan 8.180 nan 0.000 0.512 303 S N 0.073 115.909 115.700 0.226 0.000 2.382 303 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 303 S C 1.713 176.356 174.600 0.071 0.000 1.027 303 S CA 1.514 59.820 58.200 0.177 0.000 0.991 303 S CB -0.470 62.868 63.200 0.229 0.000 0.823 303 S HN 0.237 nan 8.310 nan 0.000 0.469 304 M N 0.733 120.378 119.600 0.073 0.000 2.099 304 M HA -0.012 4.466 4.480 -0.002 0.000 0.262 304 M C 1.985 178.285 176.300 -0.001 0.000 1.067 304 M CA 1.243 56.601 55.300 0.097 0.000 1.124 304 M CB -0.600 31.925 32.600 -0.126 0.000 1.353 304 M HN 0.238 nan 8.290 nan 0.000 0.410 305 L N -0.756 120.384 121.223 -0.138 0.000 2.043 305 L HA -0.287 4.052 4.340 -0.002 0.000 0.212 305 L C 2.658 179.397 176.870 -0.218 0.000 1.075 305 L CA 1.198 55.924 54.840 -0.189 0.000 0.752 305 L CB -1.111 40.775 42.059 -0.287 0.000 0.891 305 L HN 0.406 nan 8.230 nan 0.000 0.432 306 H N -0.367 118.520 119.070 -0.306 0.000 2.363 306 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 306 H C 2.432 177.544 175.328 -0.360 0.000 1.074 306 H CA 1.247 56.911 56.048 -0.639 0.000 1.354 306 H CB -0.179 28.440 29.762 -1.904 0.000 1.397 306 H HN 0.311 nan 8.280 nan 0.000 0.516 307 L N 0.879 122.034 121.223 -0.114 0.000 2.083 307 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 307 L C 2.693 179.649 176.870 0.144 0.000 1.083 307 L CA 1.366 56.234 54.840 0.047 0.000 0.752 307 L CB -0.313 41.715 42.059 -0.052 0.000 0.899 307 L HN 0.300 nan 8.230 nan 0.000 0.433 308 M N -2.015 117.724 119.600 0.232 0.000 2.558 308 M HA 0.003 4.482 4.480 -0.002 0.000 0.255 308 M C 0.776 177.197 176.300 0.200 0.000 1.113 308 M CA 0.583 56.053 55.300 0.283 0.000 1.097 308 M CB -0.504 32.289 32.600 0.322 0.000 1.426 308 M HN 0.055 nan 8.290 nan 0.000 0.488 309 H N 2.236 121.360 119.070 0.092 0.000 2.683 309 H HA 0.232 4.786 4.556 -0.002 0.000 0.339 309 H C -2.024 173.362 175.328 0.097 0.000 1.081 309 H CA -0.997 55.099 56.048 0.080 0.000 1.432 309 H CB 1.093 30.897 29.762 0.070 0.000 1.462 309 H HN -0.062 nan 8.280 nan 0.000 0.557 310 P HA -0.143 nan 4.420 nan 0.000 0.219 310 P C 0.839 178.206 177.300 0.112 0.000 1.146 310 P CA 1.722 64.796 63.100 -0.044 0.000 0.808 310 P CB 0.097 31.714 31.700 -0.138 0.000 0.779 311 A N -0.455 122.564 122.820 0.332 0.000 2.125 311 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 311 A C 1.599 179.340 177.584 0.262 0.000 1.156 311 A CA 1.428 53.664 52.037 0.331 0.000 0.671 311 A CB -0.869 18.388 19.000 0.428 0.000 0.794 311 A HN 0.179 nan 8.150 nan 0.000 0.459 312 N N -0.128 118.754 118.700 0.303 0.000 2.234 312 N HA 0.080 4.819 4.740 -0.002 0.000 0.227 312 N C 1.436 177.060 175.510 0.191 0.000 1.151 312 N CA 0.776 54.020 53.050 0.323 0.000 0.865 312 N CB 0.606 39.423 38.487 0.550 0.000 1.066 312 N HN 0.387 nan 8.380 nan 0.000 0.515 313 V N -0.443 119.533 119.914 0.103 0.000 2.317 313 V HA -0.262 3.857 4.120 -0.002 0.000 0.251 313 V C 2.103 178.196 176.094 -0.001 0.000 1.065 313 V CA 1.499 63.829 62.300 0.051 0.000 1.049 313 V CB -0.530 31.308 31.823 0.025 0.000 0.651 313 V HN 0.122 nan 8.190 nan 0.000 0.450 314 K N -1.152 119.194 120.400 -0.091 0.000 2.209 314 K HA -0.142 4.176 4.320 -0.002 0.000 0.204 314 K C 2.163 178.691 176.600 -0.119 0.000 1.048 314 K CA 1.555 57.748 56.287 -0.157 0.000 0.940 314 K CB -0.249 32.102 32.500 -0.248 0.000 0.729 314 K HN 0.690 nan 8.250 nan 0.000 0.451 315 H N -0.091 119.050 119.070 0.119 0.000 2.384 315 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 315 H C 1.954 177.401 175.328 0.197 0.000 1.057 315 H CA 0.663 56.859 56.048 0.247 0.000 1.370 315 H CB -0.260 29.783 29.762 0.470 0.000 1.417 315 H HN 0.065 nan 8.280 nan 0.000 0.527 316 L N 1.664 123.020 121.223 0.221 0.000 2.083 316 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 316 L C 2.341 179.206 176.870 -0.009 0.000 1.083 316 L CA 1.742 56.606 54.840 0.040 0.000 0.752 316 L CB -0.408 41.641 42.059 -0.017 0.000 0.899 316 L HN 0.066 nan 8.230 nan 0.000 0.433 317 E N 0.101 120.290 120.200 -0.018 0.000 2.031 317 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 317 E C 2.163 178.694 176.600 -0.115 0.000 0.994 317 E CA 1.667 58.033 56.400 -0.057 0.000 0.800 317 E CB -0.511 29.151 29.700 -0.063 0.000 0.752 317 E HN 0.511 nan 8.360 nan 0.000 0.447 318 A N 0.603 123.294 122.820 -0.215 0.000 1.917 318 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 318 A C 2.261 179.670 177.584 -0.292 0.000 1.182 318 A CA 1.805 53.581 52.037 -0.435 0.000 0.633 318 A CB -0.944 17.441 19.000 -1.025 0.000 0.819 318 A HN 0.414 nan 8.150 nan 0.000 0.448 319 L N -0.269 120.916 121.223 -0.062 0.000 1.994 319 L HA -0.135 4.203 4.340 -0.002 0.000 0.208 319 L C 2.513 179.396 176.870 0.022 0.000 1.071 319 L CA 2.012 56.927 54.840 0.124 0.000 0.745 319 L CB -0.502 41.655 42.059 0.164 0.000 0.892 319 L HN 0.335 nan 8.230 nan 0.000 0.431 320 R N -0.268 120.227 120.500 -0.009 0.000 2.096 320 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 320 R C 2.245 178.509 176.300 -0.059 0.000 1.127 320 R CA 1.489 57.587 56.100 -0.003 0.000 0.968 320 R CB -0.417 29.896 30.300 0.021 0.000 0.861 320 R HN 0.437 nan 8.270 nan 0.000 0.440 321 K N 0.651 120.999 120.400 -0.087 0.000 2.147 321 K HA -0.190 4.129 4.320 -0.002 0.000 0.205 321 K C 2.015 178.522 176.600 -0.155 0.000 1.049 321 K CA 1.211 57.431 56.287 -0.111 0.000 0.936 321 K CB -0.007 32.421 32.500 -0.120 0.000 0.722 321 K HN 0.280 nan 8.250 nan 0.000 0.446 322 E N 1.197 121.300 120.200 -0.162 0.000 2.112 322 E HA -0.127 4.221 4.350 -0.002 0.000 0.190 322 E C 1.885 178.150 176.600 -0.559 0.000 0.979 322 E CA 0.812 57.078 56.400 -0.223 0.000 0.814 322 E CB 0.093 29.756 29.700 -0.061 0.000 0.762 322 E HN 0.430 nan 8.360 nan 0.000 0.460 323 I N -2.386 117.925 120.570 -0.431 0.000 3.603 323 I HA 0.109 4.278 4.170 -0.002 0.000 0.297 323 I C 2.057 177.944 176.117 -0.383 0.000 1.269 323 I CA 0.256 61.185 61.300 -0.618 0.000 1.361 323 I CB -0.096 37.868 38.000 -0.059 0.000 1.063 323 I HN 0.008 nan 8.210 nan 0.000 0.448 324 E N 1.965 122.030 120.200 -0.225 0.000 2.086 324 E HA -0.257 4.092 4.350 -0.002 0.000 0.200 324 E C 1.407 177.978 176.600 -0.048 0.000 1.012 324 E CA 1.682 58.028 56.400 -0.089 0.000 0.812 324 E CB 0.053 29.708 29.700 -0.076 0.000 0.743 324 E HN 0.570 nan 8.360 nan 0.000 0.453 325 E N -0.413 119.734 120.200 -0.088 0.000 2.437 325 E HA 0.063 4.412 4.350 -0.002 0.000 0.189 325 E C -0.407 176.324 176.600 0.218 0.000 1.054 325 E CA -0.157 56.268 56.400 0.042 0.000 0.874 325 E CB 0.092 29.814 29.700 0.037 0.000 1.011 325 E HN 0.257 nan 8.360 nan 0.000 0.474 326 F N 2.721 122.705 119.950 0.056 0.000 2.443 326 F HA 0.166 4.692 4.527 -0.002 0.000 0.353 326 F C -1.189 174.646 175.800 0.058 0.000 1.101 326 F CA -2.308 55.728 58.000 0.060 0.000 1.226 326 F CB 0.435 39.478 39.000 0.072 0.000 1.140 326 F HN -0.057 nan 8.300 nan 0.000 0.557 327 P HA -0.043 nan 4.420 nan 0.000 0.272 327 P C 0.035 177.415 177.300 0.132 0.000 1.248 327 P CA -0.071 63.109 63.100 0.133 0.000 0.799 327 P CB 0.499 32.246 31.700 0.078 0.000 0.997 328 A N -0.162 122.718 122.820 0.100 0.000 2.014 328 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 328 A C 0.983 178.616 177.584 0.082 0.000 1.163 328 A CA 1.096 53.189 52.037 0.094 0.000 0.652 328 A CB -0.474 18.572 19.000 0.077 0.000 0.808 328 A HN 0.489 nan 8.150 nan 0.000 0.449 329 Q N 0.797 120.635 119.800 0.063 0.000 2.509 329 Q HA 0.451 4.790 4.340 -0.002 0.000 0.230 329 Q C -0.790 175.225 176.000 0.025 0.000 1.089 329 Q CA -0.024 55.807 55.803 0.048 0.000 0.901 329 Q CB 0.725 29.486 28.738 0.038 0.000 1.208 329 Q HN 0.505 nan 8.270 nan 0.000 0.529 330 L N 2.703 123.935 121.223 0.016 0.000 2.483 330 L HA 0.085 4.424 4.340 -0.002 0.000 0.275 330 L C 0.833 177.688 176.870 -0.026 0.000 1.220 330 L CA 0.019 54.829 54.840 -0.049 0.000 0.833 330 L CB 0.067 42.093 42.059 -0.054 0.000 1.102 330 L HN 0.576 nan 8.230 nan 0.000 0.490 331 N N 0.056 118.723 118.700 -0.054 0.000 3.038 331 N HA 0.065 4.804 4.740 -0.002 0.000 0.307 331 N C 0.434 175.975 175.510 0.053 0.000 1.441 331 N CA -0.770 52.295 53.050 0.024 0.000 0.772 331 N CB 0.143 38.653 38.487 0.038 0.000 1.651 331 N HN 0.555 nan 8.380 nan 0.000 0.593 332 Y N 0.393 120.687 120.300 -0.009 0.000 2.151 332 Y HA -0.207 4.341 4.550 -0.002 0.000 0.284 332 Y C 1.483 177.380 175.900 -0.006 0.000 1.166 332 Y CA 2.237 60.347 58.100 0.018 0.000 1.163 332 Y CB -0.232 38.251 38.460 0.039 0.000 0.974 332 Y HN 0.513 nan 8.280 nan 0.000 0.511 333 N N 0.277 119.112 118.700 0.224 0.000 2.120 333 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 333 N C 1.235 176.715 175.510 -0.051 0.000 1.024 333 N CA 1.348 54.471 53.050 0.122 0.000 0.852 333 N CB -0.463 38.090 38.487 0.109 0.000 1.003 333 N HN 0.483 nan 8.380 nan 0.000 0.424 334 N N 1.299 119.895 118.700 -0.173 0.000 2.058 334 N HA -0.093 4.646 4.740 -0.002 0.000 0.191 334 N C 2.072 177.428 175.510 -0.257 0.000 1.037 334 N CA 0.853 53.642 53.050 -0.436 0.000 0.848 334 N CB -0.695 37.295 38.487 -0.828 0.000 1.021 334 N HN 0.068 nan 8.380 nan 0.000 0.422 335 V N 1.376 121.174 119.914 -0.193 0.000 2.323 335 V HA -0.093 4.026 4.120 -0.002 0.000 0.244 335 V C 2.403 178.437 176.094 -0.100 0.000 1.041 335 V CA 1.142 63.384 62.300 -0.096 0.000 1.025 335 V CB -0.362 31.406 31.823 -0.092 0.000 0.656 335 V HN 0.209 nan 8.190 nan 0.000 0.451 336 M N -0.017 119.444 119.600 -0.232 0.000 2.132 336 M HA -0.100 4.379 4.480 -0.002 0.000 0.263 336 M C 1.578 177.815 176.300 -0.105 0.000 1.065 336 M CA 1.679 56.822 55.300 -0.261 0.000 1.122 336 M CB -0.938 31.247 32.600 -0.692 0.000 1.365 336 M HN 0.392 nan 8.290 nan 0.000 0.411 337 D N -1.044 119.323 120.400 -0.054 0.000 2.454 337 D HA 0.060 4.699 4.640 -0.002 0.000 0.219 337 D C 0.779 177.122 176.300 0.071 0.000 1.081 337 D CA 0.395 54.408 54.000 0.022 0.000 0.867 337 D CB 0.247 41.075 40.800 0.047 0.000 1.054 337 D HN 0.411 nan 8.370 nan 0.000 0.500 338 E N -0.185 120.082 120.200 0.110 0.000 2.558 338 E HA 0.280 4.629 4.350 -0.002 0.000 0.205 338 E C 0.407 177.189 176.600 0.304 0.000 1.006 338 E CA -0.033 56.504 56.400 0.227 0.000 0.961 338 E CB 0.728 30.634 29.700 0.343 0.000 1.044 338 E HN 0.026 nan 8.360 nan 0.000 0.465 339 M N 1.433 121.159 119.600 0.210 0.000 3.036 339 M HA 0.176 4.655 4.480 -0.002 0.000 0.323 339 M C -1.945 174.435 176.300 0.134 0.000 1.248 339 M CA -1.366 54.060 55.300 0.211 0.000 0.819 339 M CB 0.837 33.570 32.600 0.222 0.000 1.361 339 M HN -0.080 nan 8.290 nan 0.000 0.510 340 P HA -0.152 nan 4.420 nan 0.000 0.218 340 P C 1.250 178.602 177.300 0.087 0.000 1.149 340 P CA 1.253 64.401 63.100 0.081 0.000 0.817 340 P CB 0.037 31.786 31.700 0.082 0.000 0.785 341 F N 1.417 121.371 119.950 0.007 0.000 2.163 341 F HA 0.080 4.605 4.527 -0.002 0.000 0.297 341 F C 2.402 178.206 175.800 0.006 0.000 1.094 341 F CA 1.260 59.252 58.000 -0.013 0.000 1.290 341 F CB -0.787 38.207 39.000 -0.010 0.000 1.017 341 F HN -0.111 nan 8.300 nan 0.000 0.483 342 A N -0.141 122.713 122.820 0.056 0.000 1.933 342 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 342 A C 2.149 179.704 177.584 -0.049 0.000 1.175 342 A CA 1.759 53.806 52.037 0.017 0.000 0.628 342 A CB -0.991 18.091 19.000 0.136 0.000 0.814 342 A HN 0.542 nan 8.150 nan 0.000 0.444 343 E N -0.204 119.975 120.200 -0.035 0.000 2.085 343 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 343 E C 2.209 178.730 176.600 -0.132 0.000 0.994 343 E CA 1.354 57.727 56.400 -0.045 0.000 0.801 343 E CB -0.107 29.579 29.700 -0.024 0.000 0.743 343 E HN 0.596 nan 8.360 nan 0.000 0.453 344 R N -0.397 119.949 120.500 -0.256 0.000 2.092 344 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 344 R C 2.550 178.574 176.300 -0.460 0.000 1.119 344 R CA 1.202 57.073 56.100 -0.383 0.000 0.970 344 R CB -0.367 29.643 30.300 -0.483 0.000 0.864 344 R HN 0.342 nan 8.270 nan 0.000 0.440 345 C N 0.098 119.111 119.300 -0.478 0.000 2.413 345 C HA -0.121 4.337 4.460 -0.002 0.000 0.277 345 C C 2.940 177.978 174.990 0.079 0.000 1.228 345 C CA 1.004 59.909 59.018 -0.188 0.000 1.731 345 C CB -1.001 26.750 27.740 0.018 0.000 2.042 345 C HN 0.596 nan 8.230 nan 0.000 0.468 346 A N 0.407 123.260 122.820 0.056 0.000 1.902 346 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 346 A C 2.220 179.858 177.584 0.091 0.000 1.181 346 A CA 1.519 53.635 52.037 0.130 0.000 0.623 346 A CB -0.546 18.530 19.000 0.127 0.000 0.818 346 A HN 0.670 nan 8.150 nan 0.000 0.443 347 R N -0.873 119.616 120.500 -0.019 0.000 2.081 347 R HA -0.155 4.183 4.340 -0.002 0.000 0.235 347 R C 2.260 178.444 176.300 -0.194 0.000 1.131 347 R CA 1.580 57.604 56.100 -0.125 0.000 0.960 347 R CB -0.246 29.869 30.300 -0.307 0.000 0.856 347 R HN 0.609 nan 8.270 nan 0.000 0.436 348 E N 0.517 120.563 120.200 -0.257 0.000 2.150 348 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 348 E C 1.704 178.271 176.600 -0.055 0.000 0.985 348 E CA 1.421 57.620 56.400 -0.336 0.000 0.814 348 E CB 0.022 29.273 29.700 -0.749 0.000 0.752 348 E HN 0.088 nan 8.360 nan 0.000 0.466 349 S N -0.088 115.754 115.700 0.238 0.000 2.368 349 S HA -0.117 4.351 4.470 -0.002 0.000 0.225 349 S C 1.910 176.520 174.600 0.017 0.000 1.030 349 S CA 1.293 59.635 58.200 0.236 0.000 0.999 349 S CB -0.285 63.121 63.200 0.342 0.000 0.844 349 S HN 0.319 nan 8.310 nan 0.000 0.459 350 I N 1.015 121.614 120.570 0.049 0.000 2.315 350 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 350 I C 2.764 178.898 176.117 0.029 0.000 1.117 350 I CA 0.847 62.162 61.300 0.025 0.000 1.404 350 I CB -0.290 37.706 38.000 -0.006 0.000 1.071 350 I HN 0.196 nan 8.210 nan 0.000 0.419 351 R N 1.504 121.997 120.500 -0.011 0.000 2.082 351 R HA -0.216 4.123 4.340 -0.002 0.000 0.234 351 R C 2.449 178.589 176.300 -0.266 0.000 1.136 351 R CA 1.931 57.831 56.100 -0.332 0.000 0.935 351 R CB -0.405 29.597 30.300 -0.496 0.000 0.842 351 R HN 0.265 nan 8.270 nan 0.000 0.430 352 R N -0.095 120.260 120.500 -0.242 0.000 2.092 352 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 352 R C -0.218 176.018 176.300 -0.105 0.000 1.119 352 R CA 1.565 57.538 56.100 -0.213 0.000 0.970 352 R CB 0.192 30.390 30.300 -0.170 0.000 0.864 352 R HN 0.216 nan 8.270 nan 0.000 0.440 353 D N 1.525 121.796 120.400 -0.214 0.000 2.513 353 D HA 0.209 4.848 4.640 -0.002 0.000 0.295 353 D C -2.588 173.689 176.300 -0.039 0.000 1.202 353 D CA -1.340 52.528 54.000 -0.220 0.000 0.849 353 D CB 1.701 42.002 40.800 -0.832 0.000 1.116 353 D HN 0.214 nan 8.370 nan 0.000 0.502 354 P HA 0.104 nan 4.420 nan 0.000 0.267 354 P C -2.020 175.331 177.300 0.086 0.000 1.209 354 P CA -0.936 62.188 63.100 0.040 0.000 0.763 354 P CB 1.066 32.743 31.700 -0.038 0.000 0.816 355 P HA -0.032 nan 4.420 nan 0.000 0.220 355 P C 0.298 177.678 177.300 0.133 0.000 1.148 355 P CA 1.334 64.525 63.100 0.152 0.000 0.803 355 P CB 0.204 32.001 31.700 0.162 0.000 0.782 356 L N -0.106 121.174 121.223 0.095 0.000 2.262 356 L HA 0.254 4.592 4.340 -0.002 0.000 0.288 356 L C 1.363 178.259 176.870 0.044 0.000 1.035 356 L CA -0.505 54.392 54.840 0.095 0.000 0.820 356 L CB 1.265 43.393 42.059 0.115 0.000 1.204 356 L HN -0.131 nan 8.230 nan 0.000 0.424 357 L N 2.709 123.970 121.223 0.063 0.000 2.307 357 L HA 0.172 4.511 4.340 -0.002 0.000 0.211 357 L C 0.432 177.305 176.870 0.006 0.000 1.099 357 L CA 0.843 55.698 54.840 0.025 0.000 0.816 357 L CB 0.060 42.141 42.059 0.036 0.000 0.952 357 L HN 0.574 nan 8.230 nan 0.000 0.455 358 M N 0.572 120.192 119.600 0.033 0.000 2.271 358 M HA 0.479 4.958 4.480 -0.002 0.000 0.285 358 M C -1.716 174.579 176.300 -0.008 0.000 1.059 358 M CA -0.168 55.133 55.300 0.001 0.000 0.940 358 M CB 1.924 34.563 32.600 0.065 0.000 1.636 358 M HN -0.154 nan 8.290 nan 0.000 0.460 359 L N 5.541 126.721 121.223 -0.072 0.000 2.317 359 L HA 0.729 5.068 4.340 -0.002 0.000 0.281 359 L C -0.667 176.251 176.870 0.080 0.000 1.024 359 L CA -0.502 54.356 54.840 0.031 0.000 0.810 359 L CB 1.705 43.834 42.059 0.117 0.000 1.240 359 L HN 0.754 nan 8.230 nan 0.000 0.427 360 M N 3.027 122.737 119.600 0.184 0.000 2.593 360 M HA 0.646 5.125 4.480 -0.002 0.000 0.290 360 M C -0.949 175.410 176.300 0.099 0.000 1.244 360 M CA -0.851 54.549 55.300 0.166 0.000 0.857 360 M CB 3.015 35.607 32.600 -0.013 0.000 1.738 360 M HN 0.477 nan 8.290 nan 0.000 0.461 361 R N 0.949 121.477 120.500 0.046 0.000 2.764 361 R HA 0.553 4.892 4.340 -0.002 0.000 0.270 361 R C -1.483 174.785 176.300 -0.053 0.000 1.014 361 R CA -1.063 54.986 56.100 -0.085 0.000 0.904 361 R CB 2.073 32.214 30.300 -0.264 0.000 1.236 361 R HN 0.501 nan 8.270 nan 0.000 0.466 362 K N 0.666 121.035 120.400 -0.051 0.000 2.183 362 K HA 0.321 4.639 4.320 -0.002 0.000 0.274 362 K C -0.788 175.799 176.600 -0.023 0.000 1.009 362 K CA -0.437 55.834 56.287 -0.026 0.000 0.888 362 K CB 1.325 33.821 32.500 -0.007 0.000 1.078 362 K HN 0.323 nan 8.250 nan 0.000 0.459 363 V N 6.838 126.745 119.914 -0.012 0.000 2.427 363 V HA 0.068 4.187 4.120 -0.002 0.000 0.268 363 V C 0.823 176.920 176.094 0.005 0.000 1.046 363 V CA -0.231 62.062 62.300 -0.010 0.000 0.970 363 V CB 0.993 32.815 31.823 -0.001 0.000 1.001 363 V HN 0.863 nan 8.190 nan 0.000 0.476 364 M N 3.502 123.105 119.600 0.006 0.000 2.509 364 M HA 0.401 4.880 4.480 -0.002 0.000 0.250 364 M C 0.550 176.864 176.300 0.022 0.000 1.132 364 M CA 0.422 55.738 55.300 0.026 0.000 1.080 364 M CB -0.172 32.457 32.600 0.047 0.000 1.408 364 M HN 0.701 nan 8.290 nan 0.000 0.484 365 A N -0.085 122.742 122.820 0.013 0.000 2.604 365 A HA 0.536 4.854 4.320 -0.002 0.000 0.295 365 A C -1.411 176.181 177.584 0.013 0.000 1.067 365 A CA -0.932 51.114 52.037 0.014 0.000 0.683 365 A CB 0.871 19.878 19.000 0.013 0.000 1.281 365 A HN 0.137 nan 8.150 nan 0.000 0.407 366 D N 1.016 121.426 120.400 0.017 0.000 2.458 366 D HA 0.383 5.022 4.640 -0.002 0.000 0.243 366 D C 0.336 176.649 176.300 0.021 0.000 1.146 366 D CA 0.820 54.832 54.000 0.021 0.000 0.877 366 D CB 0.940 41.755 40.800 0.025 0.000 1.176 366 D HN 0.925 nan 8.370 nan 0.000 0.461 367 V N -0.707 119.222 119.914 0.026 0.000 2.962 367 V HA 0.472 4.591 4.120 -0.002 0.000 0.313 367 V C -0.180 175.941 176.094 0.044 0.000 1.099 367 V CA -1.244 61.073 62.300 0.028 0.000 0.971 367 V CB 2.185 34.020 31.823 0.019 0.000 1.028 367 V HN 0.322 nan 8.190 nan 0.000 0.430 368 K N 1.845 122.271 120.400 0.043 0.000 2.276 368 K HA 0.682 5.001 4.320 -0.002 0.000 0.283 368 K C -1.419 175.221 176.600 0.067 0.000 1.044 368 K CA -0.339 55.980 56.287 0.053 0.000 0.944 368 K CB 1.445 33.967 32.500 0.036 0.000 1.012 368 K HN 0.728 nan 8.250 nan 0.000 0.472 369 V N 4.094 124.064 119.914 0.094 0.000 2.524 369 V HA 0.349 4.468 4.120 -0.002 0.000 0.297 369 V C 0.644 176.810 176.094 0.121 0.000 1.035 369 V CA -0.170 62.195 62.300 0.108 0.000 0.867 369 V CB 0.754 32.648 31.823 0.118 0.000 1.004 369 V HN 1.193 nan 8.190 nan 0.000 0.426 370 G N 5.025 113.868 108.800 0.072 0.000 2.611 370 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.301 370 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.301 370 G C 1.038 175.880 174.900 -0.097 0.000 1.233 370 G CA 0.732 45.841 45.100 0.015 0.000 0.993 370 G HN 1.434 nan 8.290 nan 0.000 0.553 371 S N -0.309 115.199 115.700 -0.320 0.000 2.603 371 S HA 0.341 4.810 4.470 -0.002 0.000 0.220 371 S C 0.687 175.033 174.600 -0.424 0.000 0.967 371 S CA 0.978 58.912 58.200 -0.444 0.000 0.920 371 S CB -0.049 62.833 63.200 -0.531 0.000 0.773 371 S HN 0.564 nan 8.310 nan 0.000 0.529 372 Y N 0.404 120.720 120.300 0.026 0.000 2.568 372 Y HA 0.623 5.173 4.550 -0.000 0.000 0.327 372 Y C 0.088 176.002 175.900 0.023 0.000 1.163 372 Y CA -1.425 56.690 58.100 0.026 0.000 1.219 372 Y CB 0.959 39.438 38.460 0.031 0.000 1.308 372 Y HN -0.185 nan 8.280 nan 0.000 0.503 373 V N 2.458 122.498 119.914 0.209 0.000 2.398 373 V HA 0.301 4.419 4.120 -0.002 0.000 0.286 373 V C -0.576 175.578 176.094 0.099 0.000 1.026 373 V CA -0.946 61.425 62.300 0.118 0.000 0.868 373 V CB 1.306 33.178 31.823 0.081 0.000 0.982 373 V HN 0.475 nan 8.190 nan 0.000 0.443 374 V N 7.965 127.923 119.914 0.074 0.000 2.364 374 V HA 0.322 4.441 4.120 -0.002 0.000 0.272 374 V C -2.010 174.104 176.094 0.032 0.000 1.036 374 V CA -1.687 60.639 62.300 0.043 0.000 0.880 374 V CB 1.376 33.221 31.823 0.036 0.000 0.991 374 V HN 0.741 nan 8.190 nan 0.000 0.460 375 P HA 0.152 nan 4.420 nan 0.000 0.275 375 P C -0.350 176.961 177.300 0.018 0.000 1.228 375 P CA -0.692 62.422 63.100 0.023 0.000 0.786 375 P CB 0.721 32.434 31.700 0.021 0.000 0.927 376 K N 1.472 121.883 120.400 0.018 0.000 2.511 376 K HA 0.078 4.397 4.320 -0.002 0.000 0.277 376 K C 1.171 177.781 176.600 0.016 0.000 1.025 376 K CA 1.455 57.752 56.287 0.017 0.000 1.112 376 K CB -0.841 31.670 32.500 0.018 0.000 0.859 376 K HN 0.822 nan 8.250 nan 0.000 0.485 377 G N 3.082 111.891 108.800 0.015 0.000 2.232 377 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.226 377 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.226 377 G C -0.298 174.611 174.900 0.015 0.000 0.996 377 G CA 0.087 45.196 45.100 0.015 0.000 0.626 377 G HN 0.709 nan 8.290 nan 0.000 0.509 378 D N 0.509 120.917 120.400 0.014 0.000 2.382 378 D HA 0.479 5.118 4.640 -0.002 0.000 0.240 378 D C 0.921 177.229 176.300 0.012 0.000 1.146 378 D CA 0.071 54.080 54.000 0.015 0.000 0.897 378 D CB 0.740 41.545 40.800 0.009 0.000 1.197 378 D HN 0.341 nan 8.370 nan 0.000 0.432 379 I N 2.177 122.760 120.570 0.022 0.000 2.395 379 I HA 0.214 4.383 4.170 -0.002 0.000 0.289 379 I C 0.335 176.465 176.117 0.022 0.000 1.023 379 I CA -0.360 60.952 61.300 0.019 0.000 1.350 379 I CB 0.882 38.908 38.000 0.044 0.000 1.409 379 I HN 0.186 nan 8.210 nan 0.000 0.507 380 I N 6.137 126.731 120.570 0.039 0.000 2.460 380 I HA 0.711 4.880 4.170 -0.002 0.000 0.298 380 I C -0.345 175.861 176.117 0.149 0.000 0.989 380 I CA -0.208 61.135 61.300 0.071 0.000 1.173 380 I CB 1.221 39.280 38.000 0.098 0.000 1.338 380 I HN 0.680 nan 8.210 nan 0.000 0.456 381 A N 6.257 129.077 122.820 -0.001 0.000 2.454 381 A HA 0.719 5.038 4.320 -0.002 0.000 0.302 381 A C -1.640 175.617 177.584 -0.546 0.000 1.079 381 A CA -0.485 51.447 52.037 -0.174 0.000 0.731 381 A CB 1.618 20.520 19.000 -0.163 0.000 1.299 381 A HN 0.774 nan 8.150 nan 0.000 0.413 382 C N 1.021 119.752 119.300 -0.949 0.000 2.481 382 C HA 0.781 5.240 4.460 -0.002 0.000 0.324 382 C C 0.041 174.724 174.990 -0.512 0.000 1.170 382 C CA -0.241 58.235 59.018 -0.903 0.000 1.361 382 C CB 0.653 27.335 27.740 -1.764 0.000 1.977 382 C HN 1.030 nan 8.230 nan 0.000 0.459 383 S N 6.041 121.573 115.700 -0.280 0.000 2.448 383 S HA 0.496 4.965 4.470 -0.002 0.000 0.320 383 S C -1.796 172.683 174.600 -0.202 0.000 1.071 383 S CA -1.113 56.983 58.200 -0.173 0.000 1.113 383 S CB 1.331 64.489 63.200 -0.071 0.000 0.972 383 S HN 0.686 nan 8.310 nan 0.000 0.465 384 P HA -0.067 nan 4.420 nan 0.000 0.217 384 P C 1.548 178.494 177.300 -0.590 0.000 1.150 384 P CA 0.387 63.106 63.100 -0.636 0.000 0.832 384 P CB 0.112 31.467 31.700 -0.575 0.000 0.787 385 L N -0.873 120.209 121.223 -0.235 0.000 2.017 385 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 385 L C 2.123 179.031 176.870 0.064 0.000 1.073 385 L CA 1.785 56.598 54.840 -0.045 0.000 0.745 385 L CB -1.461 40.559 42.059 -0.066 0.000 0.894 385 L HN -0.131 nan 8.230 nan 0.000 0.432 386 L N -1.014 120.215 121.223 0.010 0.000 1.994 386 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 386 L C 2.479 179.442 176.870 0.154 0.000 1.071 386 L CA 2.143 57.030 54.840 0.079 0.000 0.745 386 L CB -0.854 41.245 42.059 0.067 0.000 0.892 386 L HN 0.308 nan 8.230 nan 0.000 0.431 387 S N -1.312 114.466 115.700 0.131 0.000 2.402 387 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 387 S C 1.724 176.582 174.600 0.429 0.000 1.021 387 S CA 0.883 59.250 58.200 0.278 0.000 0.974 387 S CB -0.563 62.885 63.200 0.413 0.000 0.800 387 S HN 0.559 nan 8.310 nan 0.000 0.484 388 H N 0.465 119.611 119.070 0.127 0.000 2.546 388 H HA 0.125 4.680 4.556 -0.002 0.000 0.277 388 H C 1.047 176.198 175.328 -0.294 0.000 1.004 388 H CA 0.658 56.583 56.048 -0.204 0.000 1.231 388 H CB -0.145 29.369 29.762 -0.413 0.000 1.382 388 H HN 0.533 nan 8.280 nan 0.000 0.580 389 H N -0.608 118.582 119.070 0.201 0.000 2.592 389 H HA 0.057 4.612 4.556 -0.002 0.000 0.279 389 H C 0.039 175.466 175.328 0.165 0.000 1.089 389 H CA -0.245 55.893 56.048 0.149 0.000 1.150 389 H CB 1.027 30.831 29.762 0.070 0.000 1.575 389 H HN 0.301 nan 8.280 nan 0.000 0.547 390 D N 1.896 122.468 120.400 0.287 0.000 2.382 390 D HA -0.051 4.588 4.640 -0.002 0.000 0.259 390 D C 0.581 176.975 176.300 0.157 0.000 1.224 390 D CA 0.233 54.348 54.000 0.191 0.000 0.894 390 D CB 0.992 41.883 40.800 0.152 0.000 1.127 390 D HN 0.376 nan 8.370 nan 0.000 0.487 391 E N 2.515 122.779 120.200 0.107 0.000 2.204 391 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 391 E C 1.606 178.220 176.600 0.024 0.000 0.989 391 E CA 0.605 57.051 56.400 0.076 0.000 0.824 391 E CB 0.224 29.962 29.700 0.063 0.000 0.756 391 E HN 0.636 nan 8.360 nan 0.000 0.477 392 E N 0.373 120.575 120.200 0.004 0.000 2.072 392 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 392 E C 1.881 178.404 176.600 -0.128 0.000 0.985 392 E CA 1.062 57.442 56.400 -0.032 0.000 0.801 392 E CB -0.005 29.697 29.700 0.004 0.000 0.750 392 E HN 0.235 nan 8.360 nan 0.000 0.452 393 A N -0.008 122.683 122.820 -0.216 0.000 1.935 393 A HA 0.071 4.390 4.320 -0.002 0.000 0.214 393 A C 0.548 177.641 177.584 -0.818 0.000 1.178 393 A CA 0.466 52.157 52.037 -0.576 0.000 0.640 393 A CB 0.088 18.681 19.000 -0.678 0.000 0.825 393 A HN 0.252 nan 8.150 nan 0.000 0.447 394 F N 0.010 119.943 119.950 -0.029 0.000 2.769 394 F HA 0.343 4.869 4.527 -0.001 0.000 0.358 394 F C -2.795 172.978 175.800 -0.045 0.000 1.285 394 F CA -2.353 55.612 58.000 -0.057 0.000 1.199 394 F CB 1.277 40.219 39.000 -0.096 0.000 1.558 394 F HN -0.072 nan 8.300 nan 0.000 0.583 395 P HA -0.075 nan 4.420 nan 0.000 0.266 395 P C 0.112 177.447 177.300 0.059 0.000 1.195 395 P CA 0.413 63.542 63.100 0.048 0.000 0.768 395 P CB 0.514 32.224 31.700 0.017 0.000 0.838 396 E N 2.795 123.029 120.200 0.057 0.000 2.246 396 E HA -0.208 4.141 4.350 -0.002 0.000 0.173 396 E C -1.274 175.359 176.600 0.056 0.000 1.532 396 E CA -0.285 56.149 56.400 0.057 0.000 0.672 396 E CB -0.339 29.388 29.700 0.045 0.000 1.078 396 E HN 0.346 nan 8.360 nan 0.000 0.338 397 P HA -0.155 nan 4.420 nan 0.000 0.223 397 P C 0.853 178.153 177.300 0.000 0.000 1.151 397 P CA 0.672 63.772 63.100 -0.001 0.000 0.787 397 P CB 0.220 31.930 31.700 0.016 0.000 0.788 398 R N -0.312 120.251 120.500 0.105 0.000 2.307 398 R HA 0.060 4.399 4.340 -0.002 0.000 0.199 398 R C 1.286 177.626 176.300 0.067 0.000 1.000 398 R CA 0.020 56.185 56.100 0.108 0.000 1.023 398 R CB -0.812 29.558 30.300 0.117 0.000 0.908 398 R HN 0.264 nan 8.270 nan 0.000 0.473 399 R N 0.542 121.070 120.500 0.047 0.000 2.267 399 R HA -0.006 4.332 4.340 -0.002 0.000 0.319 399 R C -0.905 175.409 176.300 0.024 0.000 1.067 399 R CA -0.428 55.706 56.100 0.056 0.000 0.936 399 R CB 0.280 30.608 30.300 0.047 0.000 1.006 399 R HN -0.028 nan 8.270 nan 0.000 0.452 400 W N 6.312 127.501 121.300 -0.184 0.000 2.485 400 W HA 0.080 4.739 4.660 -0.002 0.000 0.315 400 W C -0.799 175.583 176.519 -0.228 0.000 1.304 400 W CA 0.022 57.166 57.345 -0.336 0.000 1.345 400 W CB 0.532 29.594 29.460 -0.664 0.000 1.368 400 W HN 0.485 nan 8.180 nan 0.000 0.497 401 D N 8.262 128.257 120.400 -0.675 0.000 2.330 401 D HA 0.255 4.894 4.640 -0.002 0.000 0.249 401 D C -1.877 173.911 176.300 -0.852 0.000 1.306 401 D CA -2.200 51.422 54.000 -0.629 0.000 0.956 401 D CB 1.694 42.351 40.800 -0.239 0.000 1.261 401 D HN 0.076 nan 8.370 nan 0.000 0.544 402 P HA -0.064 nan 4.420 nan 0.000 0.223 402 P C 0.512 177.495 177.300 -0.529 0.000 1.144 402 P CA 0.894 63.392 63.100 -1.003 0.000 0.783 402 P CB 0.364 31.303 31.700 -1.269 0.000 0.771 403 E N -0.703 119.290 120.200 -0.345 0.000 2.478 403 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 403 E C 1.027 177.554 176.600 -0.122 0.000 1.045 403 E CA -0.203 56.124 56.400 -0.120 0.000 0.868 403 E CB -0.091 29.626 29.700 0.028 0.000 0.885 403 E HN 0.389 nan 8.360 nan 0.000 0.505 404 R N 1.344 121.738 120.500 -0.177 0.000 2.707 404 R HA 0.174 4.513 4.340 -0.002 0.000 0.270 404 R C -0.496 175.745 176.300 -0.098 0.000 1.083 404 R CA 0.064 56.097 56.100 -0.112 0.000 1.182 404 R CB 0.639 30.883 30.300 -0.093 0.000 1.084 404 R HN -0.233 nan 8.270 nan 0.000 0.528 405 D N 0.470 120.838 120.400 -0.053 0.000 2.756 405 D HA 0.067 4.706 4.640 -0.002 0.000 0.226 405 D C -0.711 175.565 176.300 -0.039 0.000 1.186 405 D CA -0.639 53.334 54.000 -0.045 0.000 0.845 405 D CB 1.912 42.676 40.800 -0.059 0.000 1.610 405 D HN 0.680 nan 8.370 nan 0.000 0.465 406 E N 0.401 120.584 120.200 -0.028 0.000 2.534 406 E HA -0.077 4.272 4.350 -0.002 0.000 0.264 406 E C -0.099 176.338 176.600 -0.271 0.000 0.981 406 E CA 0.392 56.610 56.400 -0.304 0.000 0.948 406 E CB 0.838 30.414 29.700 -0.207 0.000 0.934 406 E HN 0.300 nan 8.360 nan 0.000 0.459 407 K N 1.676 121.850 120.400 -0.376 0.000 2.358 407 K HA 0.178 4.497 4.320 -0.002 0.000 0.200 407 K C -0.473 176.002 176.600 -0.208 0.000 1.030 407 K CA -0.092 56.061 56.287 -0.223 0.000 1.097 407 K CB 1.000 33.393 32.500 -0.179 0.000 0.862 407 K HN 0.302 nan 8.250 nan 0.000 0.534 408 V N 1.644 121.381 119.914 -0.294 0.000 2.656 408 V HA 0.144 4.263 4.120 -0.002 0.000 0.307 408 V C -0.319 175.654 176.094 -0.201 0.000 1.051 408 V CA -1.108 61.036 62.300 -0.260 0.000 0.893 408 V CB 2.200 33.778 31.823 -0.408 0.000 0.999 408 V HN 0.133 nan 8.190 nan 0.000 0.426 409 E N 2.618 122.744 120.200 -0.125 0.000 2.344 409 E HA 0.391 4.740 4.350 -0.002 0.000 0.270 409 E C 1.114 177.711 176.600 -0.004 0.000 1.021 409 E CA 0.881 57.256 56.400 -0.041 0.000 0.887 409 E CB 0.841 30.539 29.700 -0.003 0.000 0.997 409 E HN 1.109 nan 8.360 nan 0.000 0.429 410 G N 3.054 111.898 108.800 0.073 0.000 2.162 410 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.260 410 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.260 410 G C 0.832 175.915 174.900 0.306 0.000 0.976 410 G CA 0.603 45.805 45.100 0.169 0.000 0.655 410 G HN 0.727 nan 8.290 nan 0.000 0.533 411 A N -0.499 122.450 122.820 0.215 0.000 1.968 411 A HA 0.462 4.781 4.320 -0.002 0.000 0.217 411 A C 1.041 179.024 177.584 0.666 0.000 1.169 411 A CA 1.169 53.414 52.037 0.347 0.000 0.638 411 A CB -0.128 18.872 19.000 0.000 0.000 0.812 411 A HN 1.285 nan 8.150 nan 0.000 0.446 412 F N 1.417 121.640 119.950 0.454 0.000 2.506 412 F HA 0.369 4.894 4.527 -0.002 0.000 0.371 412 F C 0.601 176.544 175.800 0.238 0.000 1.078 412 F CA -0.234 57.945 58.000 0.299 0.000 1.195 412 F CB 0.474 39.542 39.000 0.114 0.000 1.099 412 F HN 0.265 nan 8.300 nan 0.000 0.548 413 I N 3.468 123.832 120.570 -0.344 0.000 3.376 413 I HA 0.371 4.540 4.170 -0.002 0.000 0.326 413 I C 1.305 177.072 176.117 -0.583 0.000 1.538 413 I CA -0.155 60.867 61.300 -0.463 0.000 0.989 413 I CB 0.141 37.904 38.000 -0.396 0.000 1.413 413 I HN 0.635 nan 8.210 nan 0.000 0.547 414 G N 1.624 109.716 108.800 -1.182 0.000 2.450 414 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 414 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 414 G C 0.909 175.468 174.900 -0.569 0.000 1.130 414 G CA 1.001 45.608 45.100 -0.822 0.000 0.760 414 G HN 0.514 nan 8.290 nan 0.000 0.557 415 F N 1.163 121.043 119.950 -0.117 0.000 2.647 415 F HA 0.415 4.941 4.527 -0.002 0.000 0.300 415 F C 1.710 177.517 175.800 0.011 0.000 1.106 415 F CA -0.025 58.002 58.000 0.045 0.000 1.313 415 F CB 0.476 39.558 39.000 0.137 0.000 1.007 415 F HN 0.387 nan 8.300 nan 0.000 0.536 416 G N 1.428 110.248 108.800 0.034 0.000 2.641 416 G HA2 0.094 4.053 3.960 -0.002 0.000 0.254 416 G HA3 0.094 4.053 3.960 -0.002 0.000 0.254 416 G C -0.502 174.213 174.900 -0.307 0.000 1.315 416 G CA -0.416 44.661 45.100 -0.039 0.000 0.907 416 G HN 0.998 nan 8.290 nan 0.000 0.572 417 A N -2.470 120.142 122.820 -0.345 0.000 2.567 417 A HA 1.068 5.387 4.320 -0.002 0.000 0.291 417 A C 1.173 178.788 177.584 0.052 0.000 1.048 417 A CA 1.267 53.120 52.037 -0.307 0.000 0.661 417 A CB 0.619 19.173 19.000 -0.744 0.000 1.288 417 A HN 3.238 nan 8.150 nan 0.000 0.424 418 G N -0.902 107.939 108.800 0.067 0.000 2.528 418 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.262 418 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.262 418 G C 1.044 175.989 174.900 0.075 0.000 1.200 418 G CA 0.992 46.165 45.100 0.122 0.000 0.951 418 G HN 1.822 nan 8.290 nan 0.000 0.566 419 V N 0.770 120.710 119.914 0.043 0.000 2.407 419 V HA -0.043 4.075 4.120 -0.002 0.000 0.248 419 V C 1.652 177.580 176.094 -0.278 0.000 1.055 419 V CA 2.487 64.707 62.300 -0.133 0.000 1.049 419 V CB -0.460 31.259 31.823 -0.173 0.000 0.662 419 V HN 0.659 nan 8.190 nan 0.000 0.455 420 H N 0.525 119.677 119.070 0.136 0.000 2.481 420 H HA 0.241 4.795 4.556 -0.002 0.000 0.273 420 H C 0.617 176.063 175.328 0.197 0.000 1.145 420 H CA -0.427 55.719 56.048 0.164 0.000 0.964 420 H CB 0.141 30.018 29.762 0.192 0.000 1.722 420 H HN 0.584 nan 8.280 nan 0.000 0.573 421 K N 0.013 120.533 120.400 0.200 0.000 2.380 421 K HA 0.068 4.387 4.320 -0.002 0.000 0.267 421 K C 0.312 177.023 176.600 0.185 0.000 0.990 421 K CA -0.405 55.988 56.287 0.176 0.000 0.946 421 K CB 0.828 33.384 32.500 0.093 0.000 0.937 421 K HN 0.082 nan 8.250 nan 0.000 0.491 422 C N 4.972 124.403 119.300 0.218 0.000 2.590 422 C HA 0.088 4.547 4.460 -0.002 0.000 0.411 422 C C 1.695 176.763 174.990 0.131 0.000 1.420 422 C CA -0.518 58.634 59.018 0.224 0.000 1.643 422 C CB -1.680 26.262 27.740 0.337 0.000 2.528 422 C HN 0.947 nan 8.230 nan 0.000 0.606 423 I N 3.499 124.145 120.570 0.126 0.000 3.860 423 I HA 0.332 4.501 4.170 -0.002 0.000 0.319 423 I C 1.478 177.659 176.117 0.107 0.000 1.279 423 I CA 0.934 62.285 61.300 0.086 0.000 1.220 423 I CB -0.300 37.739 38.000 0.064 0.000 1.027 423 I HN 0.672 nan 8.210 nan 0.000 0.428 424 G N 1.086 109.974 108.800 0.147 0.000 3.337 424 G HA2 0.020 3.979 3.960 -0.002 0.000 0.246 424 G HA3 0.020 3.979 3.960 -0.002 0.000 0.246 424 G C 1.230 176.235 174.900 0.174 0.000 1.131 424 G CA -0.084 45.142 45.100 0.210 0.000 0.773 424 G HN 0.468 nan 8.290 nan 0.000 0.544 425 Q N 0.579 120.374 119.800 -0.008 0.000 2.167 425 Q HA -0.039 4.300 4.340 -0.002 0.000 0.202 425 Q C 2.015 177.900 176.000 -0.191 0.000 0.970 425 Q CA 1.043 56.627 55.803 -0.364 0.000 0.855 425 Q CB -0.061 28.151 28.738 -0.876 0.000 0.911 425 Q HN 0.396 nan 8.270 nan 0.000 0.438 426 K N -0.433 119.982 120.400 0.024 0.000 2.167 426 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 426 K C 1.875 178.674 176.600 0.332 0.000 1.052 426 K CA 0.869 57.261 56.287 0.175 0.000 0.956 426 K CB -0.118 32.525 32.500 0.239 0.000 0.735 426 K HN 0.173 nan 8.250 nan 0.000 0.451 427 F N 1.521 121.637 119.950 0.276 0.000 2.163 427 F HA -0.035 4.491 4.527 -0.002 0.000 0.297 427 F C 2.041 177.825 175.800 -0.027 0.000 1.094 427 F CA 1.532 59.566 58.000 0.056 0.000 1.290 427 F CB -0.701 38.393 39.000 0.158 0.000 1.017 427 F HN -0.036 nan 8.300 nan 0.000 0.483 428 G N 1.068 109.857 108.800 -0.019 0.000 2.459 428 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.217 428 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.217 428 G C 1.804 176.653 174.900 -0.084 0.000 1.183 428 G CA 1.206 46.267 45.100 -0.065 0.000 0.776 428 G HN 0.432 nan 8.290 nan 0.000 0.552 429 L N -0.231 120.986 121.223 -0.010 0.000 2.079 429 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 429 L C 2.723 179.550 176.870 -0.072 0.000 1.081 429 L CA 0.624 55.466 54.840 0.004 0.000 0.752 429 L CB -0.418 41.659 42.059 0.030 0.000 0.896 429 L HN 0.243 nan 8.230 nan 0.000 0.433 430 L N -0.477 120.649 121.223 -0.161 0.000 2.046 430 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 430 L C 2.567 179.277 176.870 -0.267 0.000 1.077 430 L CA 1.725 56.431 54.840 -0.224 0.000 0.747 430 L CB -0.372 41.448 42.059 -0.398 0.000 0.896 430 L HN 0.243 nan 8.230 nan 0.000 0.432 431 Q N -1.313 118.249 119.800 -0.397 0.000 2.046 431 Q HA -0.154 4.184 4.340 -0.002 0.000 0.200 431 Q C 2.196 178.096 176.000 -0.167 0.000 0.975 431 Q CA 1.792 57.393 55.803 -0.337 0.000 0.836 431 Q CB -0.264 28.203 28.738 -0.452 0.000 0.896 431 Q HN 0.450 nan 8.270 nan 0.000 0.428 432 V N 1.582 121.431 119.914 -0.108 0.000 2.287 432 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 432 V C 2.080 178.187 176.094 0.022 0.000 1.053 432 V CA 1.932 64.221 62.300 -0.018 0.000 1.027 432 V CB -0.474 31.374 31.823 0.042 0.000 0.646 432 V HN 0.308 nan 8.190 nan 0.000 0.447 433 K N -0.316 120.095 120.400 0.019 0.000 2.057 433 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 433 K C 2.221 178.865 176.600 0.074 0.000 1.050 433 K CA 1.831 58.157 56.287 0.064 0.000 0.935 433 K CB -0.457 32.075 32.500 0.052 0.000 0.715 433 K HN 0.489 nan 8.250 nan 0.000 0.439 434 T N 1.852 116.415 114.554 0.014 0.000 2.746 434 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 434 T C 1.945 176.673 174.700 0.048 0.000 1.039 434 T CA 1.049 63.164 62.100 0.025 0.000 1.142 434 T CB -0.191 68.660 68.868 -0.029 0.000 0.866 434 T HN 0.123 nan 8.240 nan 0.000 0.444 435 I N 0.780 121.357 120.570 0.011 0.000 2.208 435 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 435 I C 2.324 178.499 176.117 0.096 0.000 1.097 435 I CA 1.237 62.544 61.300 0.012 0.000 1.363 435 I CB -0.429 37.542 38.000 -0.049 0.000 1.051 435 I HN 0.201 nan 8.210 nan 0.000 0.413 436 L N 0.380 121.693 121.223 0.149 0.000 2.017 436 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 436 L C 2.892 179.981 176.870 0.365 0.000 1.073 436 L CA 1.498 56.511 54.840 0.289 0.000 0.745 436 L CB -0.783 41.456 42.059 0.299 0.000 0.894 436 L HN 0.261 nan 8.230 nan 0.000 0.432 437 A N -0.342 122.650 122.820 0.287 0.000 1.883 437 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 437 A C 2.346 180.102 177.584 0.287 0.000 1.186 437 A CA 2.448 54.669 52.037 0.306 0.000 0.624 437 A CB -0.950 18.229 19.000 0.299 0.000 0.822 437 A HN 0.421 nan 8.150 nan 0.000 0.444 438 T N 0.183 114.871 114.554 0.223 0.000 2.777 438 T HA 0.077 4.426 4.350 -0.002 0.000 0.266 438 T C 2.219 177.079 174.700 0.265 0.000 1.040 438 T CA 1.435 63.657 62.100 0.204 0.000 1.141 438 T CB -0.454 68.492 68.868 0.130 0.000 0.868 438 T HN 0.590 nan 8.240 nan 0.000 0.444 439 A N 1.373 124.348 122.820 0.257 0.000 1.835 439 A HA 0.036 4.355 4.320 -0.002 0.000 0.215 439 A C 1.903 179.708 177.584 0.368 0.000 1.199 439 A CA 1.265 53.497 52.037 0.325 0.000 0.615 439 A CB -1.193 17.881 19.000 0.122 0.000 0.838 439 A HN 0.488 nan 8.150 nan 0.000 0.444 440 F N -0.238 119.979 119.950 0.446 0.000 2.641 440 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 440 F C 2.510 178.463 175.800 0.255 0.000 1.146 440 F CA 0.571 58.795 58.000 0.373 0.000 1.464 440 F CB -0.063 39.122 39.000 0.308 0.000 1.101 440 F HN 0.113 nan 8.300 nan 0.000 0.585 441 R N 0.337 121.058 120.500 0.369 0.000 2.075 441 R HA -0.129 4.210 4.340 -0.002 0.000 0.230 441 R C 2.116 178.523 176.300 0.178 0.000 1.140 441 R CA 1.990 58.238 56.100 0.247 0.000 0.928 441 R CB -0.822 29.610 30.300 0.219 0.000 0.834 441 R HN 0.328 nan 8.270 nan 0.000 0.429 442 S N -1.706 114.102 115.700 0.178 0.000 2.578 442 S HA 0.229 4.698 4.470 -0.002 0.000 0.231 442 S C -0.307 174.116 174.600 -0.296 0.000 0.994 442 S CA -0.629 57.549 58.200 -0.037 0.000 0.956 442 S CB 0.264 63.420 63.200 -0.073 0.000 0.870 442 S HN 0.137 nan 8.310 nan 0.000 0.494 443 Y N 0.350 120.659 120.300 0.016 0.000 2.588 443 Y HA 0.678 5.226 4.550 -0.002 0.000 0.343 443 Y C -0.591 175.109 175.900 -0.333 0.000 1.065 443 Y CA -1.260 56.701 58.100 -0.232 0.000 1.038 443 Y CB 1.321 39.508 38.460 -0.456 0.000 1.297 443 Y HN 0.058 nan 8.280 nan 0.000 0.467 444 D N 0.256 120.450 120.400 -0.342 0.000 2.423 444 D HA 0.725 5.363 4.640 -0.002 0.000 0.235 444 D C -1.605 174.327 176.300 -0.614 0.000 1.011 444 D CA -0.280 53.587 54.000 -0.221 0.000 0.963 444 D CB 1.847 42.636 40.800 -0.018 0.000 1.349 444 D HN 0.239 nan 8.370 nan 0.000 0.508 445 F N 0.127 120.146 119.950 0.114 0.000 2.619 445 F HA 0.439 4.965 4.527 -0.002 0.000 0.308 445 F C -0.496 175.328 175.800 0.040 0.000 1.097 445 F CA -0.824 57.190 58.000 0.024 0.000 0.953 445 F CB 1.971 40.949 39.000 -0.038 0.000 1.287 445 F HN 0.014 nan 8.300 nan 0.000 0.446 446 Q N 2.169 122.072 119.800 0.171 0.000 2.323 446 Q HA 0.517 4.855 4.340 -0.002 0.000 0.271 446 Q C -1.154 174.881 176.000 0.059 0.000 1.048 446 Q CA -0.925 54.932 55.803 0.090 0.000 0.792 446 Q CB 3.217 31.971 28.738 0.027 0.000 1.280 446 Q HN 0.577 nan 8.270 nan 0.000 0.441 447 L N 3.417 124.667 121.223 0.045 0.000 2.453 447 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 447 L C 0.852 177.723 176.870 0.002 0.000 1.182 447 L CA 0.223 55.076 54.840 0.023 0.000 0.858 447 L CB 0.487 42.574 42.059 0.046 0.000 1.120 447 L HN 0.655 nan 8.230 nan 0.000 0.474 448 L N 3.515 124.734 121.223 -0.006 0.000 2.599 448 L HA 0.091 4.429 4.340 -0.002 0.000 0.230 448 L C 0.666 177.532 176.870 -0.007 0.000 1.141 448 L CA 0.374 55.206 54.840 -0.012 0.000 0.877 448 L CB -0.429 41.619 42.059 -0.020 0.000 1.009 448 L HN 0.639 nan 8.230 nan 0.000 0.447 449 R N -1.371 119.132 120.500 0.005 0.000 2.912 449 R HA 0.254 4.593 4.340 -0.002 0.000 0.262 449 R C 0.015 176.336 176.300 0.035 0.000 1.057 449 R CA -0.795 55.315 56.100 0.017 0.000 0.981 449 R CB 0.979 31.292 30.300 0.021 0.000 1.201 449 R HN -0.264 nan 8.270 nan 0.000 0.484 450 D N 0.519 120.948 120.400 0.047 0.000 2.149 450 D HA -0.052 4.586 4.640 -0.002 0.000 0.201 450 D C -0.168 176.239 176.300 0.179 0.000 0.972 450 D CA 1.452 55.494 54.000 0.071 0.000 0.835 450 D CB 0.384 41.221 40.800 0.062 0.000 0.966 450 D HN 0.246 nan 8.370 nan 0.000 0.476 451 E N -0.090 120.203 120.200 0.156 0.000 2.235 451 E HA 0.287 4.636 4.350 -0.002 0.000 0.265 451 E C -0.338 176.335 176.600 0.121 0.000 0.940 451 E CA -0.962 55.544 56.400 0.176 0.000 0.819 451 E CB 1.918 31.676 29.700 0.097 0.000 1.206 451 E HN -0.220 nan 8.360 nan 0.000 0.409 452 V N 3.197 123.144 119.914 0.056 0.000 2.814 452 V HA -0.043 4.076 4.120 -0.002 0.000 0.307 452 V C -1.951 174.174 176.094 0.051 0.000 1.089 452 V CA -0.500 61.809 62.300 0.015 0.000 1.212 452 V CB 0.040 31.826 31.823 -0.061 0.000 0.912 452 V HN 0.518 nan 8.190 nan 0.000 0.497 453 P HA 0.033 nan 4.420 nan 0.000 0.267 453 P C -0.573 176.802 177.300 0.125 0.000 1.201 453 P CA 0.034 63.119 63.100 -0.024 0.000 0.775 453 P CB 0.304 31.870 31.700 -0.222 0.000 0.854 454 D N 2.941 123.382 120.400 0.069 0.000 2.339 454 D HA 0.136 4.775 4.640 -0.002 0.000 0.245 454 D C -2.041 174.312 176.300 0.088 0.000 1.115 454 D CA -0.956 53.100 54.000 0.093 0.000 0.917 454 D CB -0.015 40.797 40.800 0.020 0.000 1.192 454 D HN 0.250 nan 8.370 nan 0.000 0.428 455 P HA 0.068 nan 4.420 nan 0.000 0.275 455 P C -0.513 176.559 177.300 -0.380 0.000 1.228 455 P CA -0.258 62.797 63.100 -0.075 0.000 0.786 455 P CB 0.784 32.339 31.700 -0.242 0.000 0.927 456 D N 1.696 121.936 120.400 -0.267 0.000 2.412 456 D HA 0.121 4.760 4.640 -0.002 0.000 0.224 456 D C -0.061 176.135 176.300 -0.173 0.000 1.093 456 D CA -0.556 53.338 54.000 -0.177 0.000 0.850 456 D CB -0.010 40.758 40.800 -0.053 0.000 1.046 456 D HN 0.269 nan 8.370 nan 0.000 0.507 457 Y N 1.910 122.188 120.300 -0.036 0.000 2.471 457 Y HA 0.039 4.588 4.550 -0.002 0.000 0.286 457 Y C 1.657 177.435 175.900 -0.204 0.000 1.188 457 Y CA -0.046 57.966 58.100 -0.146 0.000 1.286 457 Y CB 0.323 38.635 38.460 -0.247 0.000 1.072 457 Y HN 0.551 nan 8.280 nan 0.000 0.517 458 H N -0.552 118.563 119.070 0.074 0.000 2.539 458 H HA 0.074 4.629 4.556 -0.002 0.000 0.267 458 H C 0.907 176.251 175.328 0.026 0.000 0.982 458 H CA 0.834 56.906 56.048 0.041 0.000 1.146 458 H CB 0.252 30.021 29.762 0.012 0.000 1.382 458 H HN 0.232 nan 8.280 nan 0.000 0.577 459 T N -3.248 111.371 114.554 0.110 0.000 2.940 459 T HA 0.276 4.625 4.350 -0.002 0.000 0.288 459 T C 1.486 176.223 174.700 0.061 0.000 1.033 459 T CA -0.820 61.314 62.100 0.056 0.000 1.033 459 T CB 2.031 70.896 68.868 -0.005 0.000 1.079 459 T HN -0.082 nan 8.240 nan 0.000 0.496 460 M N 0.528 120.161 119.600 0.056 0.000 2.117 460 M HA 0.038 4.516 4.480 -0.002 0.000 0.262 460 M C 0.162 176.532 176.300 0.116 0.000 1.065 460 M CA 1.219 56.578 55.300 0.098 0.000 1.114 460 M CB 0.071 32.759 32.600 0.147 0.000 1.361 460 M HN 0.424 nan 8.290 nan 0.000 0.408 461 V N 1.198 121.156 119.914 0.075 0.000 2.409 461 V HA 0.258 4.377 4.120 -0.002 0.000 0.291 461 V C -0.211 175.922 176.094 0.065 0.000 1.020 461 V CA -0.860 61.501 62.300 0.100 0.000 0.848 461 V CB 1.664 33.568 31.823 0.134 0.000 0.990 461 V HN -0.114 nan 8.190 nan 0.000 0.430 462 V N 4.666 124.650 119.914 0.117 0.000 2.530 462 V HA 0.767 4.886 4.120 -0.002 0.000 0.282 462 V C 0.871 177.053 176.094 0.147 0.000 1.048 462 V CA 0.522 62.894 62.300 0.121 0.000 0.997 462 V CB 1.079 33.018 31.823 0.194 0.000 0.987 462 V HN 1.024 nan 8.190 nan 0.000 0.477 463 G N 5.340 114.180 108.800 0.067 0.000 2.949 463 G HA2 0.710 4.669 3.960 -0.002 0.000 0.285 463 G HA3 0.710 4.669 3.960 -0.002 0.000 0.285 463 G C -3.146 171.666 174.900 -0.146 0.000 1.395 463 G CA -1.355 43.758 45.100 0.021 0.000 0.901 463 G HN 0.511 nan 8.290 nan 0.000 0.519 464 P HA 0.166 nan 4.420 nan 0.000 0.269 464 P C 0.052 177.121 177.300 -0.385 0.000 1.215 464 P CA 0.146 62.772 63.100 -0.790 0.000 0.780 464 P CB 0.407 31.202 31.700 -1.508 0.000 0.898 465 T N 2.571 116.973 114.554 -0.254 0.000 2.758 465 T HA 0.121 4.470 4.350 -0.002 0.000 0.281 465 T C 1.759 176.355 174.700 -0.174 0.000 0.963 465 T CA 0.521 62.525 62.100 -0.161 0.000 1.201 465 T CB 0.093 68.899 68.868 -0.104 0.000 0.906 465 T HN 0.444 nan 8.240 nan 0.000 0.528 466 A N 4.260 126.990 122.820 -0.150 0.000 1.903 466 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 466 A C 2.551 180.072 177.584 -0.105 0.000 1.191 466 A CA 2.263 54.221 52.037 -0.132 0.000 0.638 466 A CB -1.113 17.828 19.000 -0.099 0.000 0.823 466 A HN 0.900 nan 8.150 nan 0.000 0.451 467 S N -0.475 115.175 115.700 -0.085 0.000 2.440 467 S HA -0.228 4.241 4.470 -0.002 0.000 0.238 467 S C 1.555 176.114 174.600 -0.069 0.000 1.010 467 S CA 1.556 59.716 58.200 -0.066 0.000 0.972 467 S CB -0.507 62.661 63.200 -0.055 0.000 0.774 467 S HN 0.734 nan 8.310 nan 0.000 0.501 468 Q N -0.787 118.958 119.800 -0.091 0.000 2.319 468 Q HA 0.279 4.618 4.340 -0.002 0.000 0.202 468 Q C 0.917 176.848 176.000 -0.114 0.000 0.896 468 Q CA 0.059 55.809 55.803 -0.089 0.000 0.942 468 Q CB 0.011 28.697 28.738 -0.086 0.000 1.083 468 Q HN 0.606 nan 8.270 nan 0.000 0.510 469 C N 0.926 120.146 119.300 -0.133 0.000 2.673 469 C HA 0.207 4.666 4.460 -0.002 0.000 0.274 469 C C 1.025 175.951 174.990 -0.107 0.000 1.276 469 C CA -0.526 58.398 59.018 -0.156 0.000 1.701 469 C CB -1.228 26.392 27.740 -0.198 0.000 1.836 469 C HN 0.335 nan 8.230 nan 0.000 0.596 470 R N 1.049 121.505 120.500 -0.074 0.000 2.491 470 R HA 0.423 4.762 4.340 -0.002 0.000 0.283 470 R C -0.897 175.376 176.300 -0.045 0.000 1.072 470 R CA 0.600 56.671 56.100 -0.048 0.000 1.048 470 R CB 0.457 30.736 30.300 -0.035 0.000 0.983 470 R HN 0.157 nan 8.270 nan 0.000 0.450 471 V N 3.684 123.578 119.914 -0.033 0.000 3.049 471 V HA 0.290 4.408 4.120 -0.002 0.000 0.309 471 V C -0.955 175.135 176.094 -0.006 0.000 1.148 471 V CA -0.940 61.349 62.300 -0.019 0.000 0.990 471 V CB 2.328 34.124 31.823 -0.044 0.000 1.039 471 V HN 0.696 nan 8.190 nan 0.000 0.430 472 K N 2.987 123.386 120.400 -0.001 0.000 2.185 472 K HA 0.516 4.835 4.320 -0.002 0.000 0.269 472 K C -1.336 175.249 176.600 -0.026 0.000 0.987 472 K CA -0.437 55.815 56.287 -0.059 0.000 0.865 472 K CB 1.330 33.774 32.500 -0.093 0.000 1.090 472 K HN 0.711 nan 8.250 nan 0.000 0.450 473 Y N 2.356 122.539 120.300 -0.196 0.000 2.334 473 Y HA 0.599 5.148 4.550 -0.002 0.000 0.328 473 Y C -0.768 174.986 175.900 -0.244 0.000 1.130 473 Y CA -1.108 56.768 58.100 -0.374 0.000 1.163 473 Y CB 0.752 38.829 38.460 -0.639 0.000 1.207 473 Y HN 0.303 nan 8.280 nan 0.000 0.471 474 I N 4.620 125.086 120.570 -0.174 0.000 2.439 474 I HA 0.365 4.534 4.170 -0.002 0.000 0.283 474 I C -0.210 175.893 176.117 -0.024 0.000 1.023 474 I CA -0.909 60.320 61.300 -0.119 0.000 1.100 474 I CB 1.573 39.496 38.000 -0.129 0.000 1.238 474 I HN 0.675 nan 8.210 nan 0.000 0.445 475 R N 5.585 126.099 120.500 0.023 0.000 2.640 475 R HA 0.210 4.549 4.340 -0.002 0.000 0.270 475 R C -0.050 176.144 176.300 -0.178 0.000 1.024 475 R CA 0.345 56.335 56.100 -0.183 0.000 1.085 475 R CB 0.684 30.913 30.300 -0.118 0.000 0.963 475 R HN 0.674 nan 8.270 nan 0.000 0.426 476 R N 0.000 120.356 120.500 -0.240 0.000 2.786 476 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 476 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 476 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535