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 3kak_1_B DATA FIRST_RESID 30 DATA SEQUENCE DYHRIDQKLL QNIVYDALVW STLNCLLVGD KSVQRSGRVP GVGLVHLPLS DATA SEQUENCE LLPGPFPESH WKQGCELAPI FNELVDRVSL DGKFLQESLS RXXXADEFTS DATA SEQUENCE RLLDIHSKML QINKKEDIRM GIVRSDYMID EKTKSLLQIE MNTISTSFAL DATA SEQUENCE IGCLMTGLHK SLLSQYGKFL GLNSNRVPAN NAVDQSAEAL AKAWSEYNNP DATA SEQUENCE RAAILVVVQV EERNMYEQHY ISALLREKHH IRSIRKTLTE IDQEGKILPD DATA SEQUENCE GTLSVDGQAI SVVYFRAGYT PKDYPSESEW RARLLMEQSS AIKCPTISYH DATA SEQUENCE LVGTKKIQQE LAKPGVLERF VENKDHIAKL RACFAGLWSL EDSDIVKKAI DATA SEQUENCE ENPELFVMKP QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XYILMQRIFP DATA SEQUENCE ATSPAILVRD GNWDTGHVIS EAGIFGTYLR NKDKIIINNE SGYMVRTKIS DATA SEQUENCE SSYEGGVLPG FGVVDTVYLT 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.119 176.300 -0.301 0.000 2.045 30 D CA 0.000 53.731 54.000 -0.448 0.000 0.868 30 D CB 0.000 40.649 40.800 -0.252 0.000 0.688 31 Y N -0.144 120.099 120.300 -0.095 0.000 2.571 31 Y HA 0.014 4.563 4.550 -0.001 0.000 0.294 31 Y C 2.142 178.112 175.900 0.116 0.000 1.141 31 Y CA 0.670 58.761 58.100 -0.015 0.000 1.308 31 Y CB 0.001 38.436 38.460 -0.041 0.000 1.002 31 Y HN 0.441 nan 8.280 nan 0.000 0.551 32 H N -0.469 118.628 119.070 0.044 0.000 2.521 32 H HA 0.000 4.556 4.556 -0.001 0.000 0.286 32 H C 1.491 176.854 175.328 0.057 0.000 1.034 32 H CA 0.031 56.105 56.048 0.042 0.000 1.278 32 H CB 0.275 30.030 29.762 -0.011 0.000 1.386 32 H HN 0.098 nan 8.280 nan 0.000 0.567 33 R N 0.879 121.476 120.500 0.161 0.000 2.325 33 R HA 0.159 4.499 4.340 -0.001 0.000 0.214 33 R C -0.002 176.366 176.300 0.114 0.000 0.961 33 R CA 0.047 56.208 56.100 0.102 0.000 1.086 33 R CB -0.328 29.992 30.300 0.033 0.000 1.037 33 R HN 0.320 nan 8.270 nan 0.000 0.493 34 I N 0.865 121.523 120.570 0.148 0.000 2.428 34 I HA 0.038 4.208 4.170 -0.001 0.000 0.296 34 I C 0.301 176.494 176.117 0.126 0.000 0.985 34 I CA -0.961 60.446 61.300 0.177 0.000 1.260 34 I CB 1.430 39.545 38.000 0.193 0.000 1.389 34 I HN -0.074 nan 8.210 nan 0.000 0.484 35 D N 4.142 124.621 120.400 0.132 0.000 2.493 35 D HA -0.094 4.545 4.640 -0.001 0.000 0.240 35 D C 1.010 177.333 176.300 0.038 0.000 1.142 35 D CA 0.393 54.440 54.000 0.079 0.000 0.872 35 D CB 0.971 41.807 40.800 0.059 0.000 1.173 35 D HN 0.512 nan 8.370 nan 0.000 0.467 36 Q N 2.640 122.493 119.800 0.089 0.000 2.181 36 Q HA -0.217 4.123 4.340 -0.001 0.000 0.205 36 Q C 1.275 177.344 176.000 0.114 0.000 0.980 36 Q CA 1.507 57.411 55.803 0.169 0.000 0.862 36 Q CB 0.208 29.076 28.738 0.216 0.000 0.905 36 Q HN 0.519 nan 8.270 nan 0.000 0.429 37 K N -0.498 119.932 120.400 0.050 0.000 2.186 37 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 37 K C 1.913 178.472 176.600 -0.067 0.000 1.052 37 K CA 0.567 56.864 56.287 0.018 0.000 0.965 37 K CB -0.020 32.484 32.500 0.007 0.000 0.746 37 K HN 0.135 nan 8.250 nan 0.000 0.457 38 L N 1.337 122.494 121.223 -0.110 0.000 2.017 38 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 38 L C 1.848 178.540 176.870 -0.296 0.000 1.073 38 L CA 1.498 56.219 54.840 -0.199 0.000 0.745 38 L CB -0.532 41.361 42.059 -0.277 0.000 0.894 38 L HN 0.033 nan 8.230 nan 0.000 0.432 39 L N -0.325 120.702 121.223 -0.328 0.000 2.021 39 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 39 L C 2.712 179.148 176.870 -0.724 0.000 1.074 39 L CA 2.150 56.634 54.840 -0.593 0.000 0.760 39 L CB -1.391 40.196 42.059 -0.785 0.000 0.889 39 L HN 0.539 nan 8.230 nan 0.000 0.433 40 Q N -0.544 118.981 119.800 -0.459 0.000 2.084 40 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 40 Q C 1.984 177.874 176.000 -0.183 0.000 0.978 40 Q CA 1.733 57.384 55.803 -0.253 0.000 0.844 40 Q CB -0.186 28.602 28.738 0.084 0.000 0.898 40 Q HN 0.473 nan 8.270 nan 0.000 0.426 41 N N 0.134 118.731 118.700 -0.172 0.000 2.069 41 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 41 N C 1.775 177.214 175.510 -0.118 0.000 1.031 41 N CA 1.754 54.750 53.050 -0.089 0.000 0.852 41 N CB -0.341 38.121 38.487 -0.040 0.000 1.018 41 N HN 0.399 nan 8.380 nan 0.000 0.423 42 I N 0.465 120.787 120.570 -0.414 0.000 2.127 42 I HA -0.244 3.926 4.170 -0.001 0.000 0.241 42 I C 2.143 178.069 176.117 -0.317 0.000 1.075 42 I CA 0.995 61.966 61.300 -0.549 0.000 1.334 42 I CB -0.714 36.795 38.000 -0.817 0.000 1.040 42 I HN -0.089 nan 8.210 nan 0.000 0.405 43 V N 0.411 120.104 119.914 -0.368 0.000 2.324 43 V HA -0.338 3.781 4.120 -0.001 0.000 0.250 43 V C 2.402 178.424 176.094 -0.121 0.000 1.060 43 V CA 2.210 64.342 62.300 -0.279 0.000 1.042 43 V CB -0.925 30.651 31.823 -0.411 0.000 0.650 43 V HN 0.415 nan 8.190 nan 0.000 0.450 44 Y N 1.130 121.337 120.300 -0.154 0.000 2.224 44 Y HA -0.235 4.314 4.550 -0.001 0.000 0.289 44 Y C 2.322 178.199 175.900 -0.040 0.000 1.146 44 Y CA 1.995 60.055 58.100 -0.067 0.000 1.182 44 Y CB -0.152 38.285 38.460 -0.037 0.000 0.983 44 Y HN 0.308 nan 8.280 nan 0.000 0.524 45 D N -0.200 120.258 120.400 0.097 0.000 2.183 45 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 45 D C 2.204 178.524 176.300 0.033 0.000 0.969 45 D CA 1.212 55.273 54.000 0.101 0.000 0.842 45 D CB -0.354 40.553 40.800 0.179 0.000 0.957 45 D HN 0.479 nan 8.370 nan 0.000 0.484 46 A N 0.663 123.455 122.820 -0.047 0.000 1.872 46 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 46 A C 2.349 179.903 177.584 -0.051 0.000 1.187 46 A CA 0.652 52.658 52.037 -0.052 0.000 0.614 46 A CB -0.691 18.226 19.000 -0.139 0.000 0.826 46 A HN 0.166 nan 8.150 nan 0.000 0.442 47 L N -0.371 120.748 121.223 -0.172 0.000 1.990 47 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 47 L C 2.579 179.356 176.870 -0.155 0.000 1.072 47 L CA 1.609 56.311 54.840 -0.229 0.000 0.755 47 L CB -0.967 40.916 42.059 -0.294 0.000 0.889 47 L HN 0.251 nan 8.230 nan 0.000 0.432 48 V N -0.928 118.865 119.914 -0.202 0.000 2.252 48 V HA -0.345 3.775 4.120 -0.001 0.000 0.249 48 V C 2.129 178.210 176.094 -0.023 0.000 1.056 48 V CA 2.433 64.649 62.300 -0.140 0.000 1.022 48 V CB -0.696 31.046 31.823 -0.136 0.000 0.641 48 V HN 0.603 nan 8.190 nan 0.000 0.445 49 W N 0.946 122.182 121.300 -0.106 0.000 2.335 49 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 49 W C 2.821 179.292 176.519 -0.080 0.000 1.213 49 W CA 2.204 59.504 57.345 -0.075 0.000 1.274 49 W CB -0.268 29.155 29.460 -0.062 0.000 1.148 49 W HN 0.175 nan 8.180 nan 0.000 0.498 50 S N -0.322 115.562 115.700 0.306 0.000 2.380 50 S HA -0.272 4.198 4.470 -0.001 0.000 0.229 50 S C 1.554 176.139 174.600 -0.025 0.000 1.043 50 S CA 2.123 60.434 58.200 0.185 0.000 1.038 50 S CB -0.972 62.309 63.200 0.135 0.000 0.872 50 S HN 0.381 nan 8.310 nan 0.000 0.456 51 T N 2.201 116.716 114.554 -0.066 0.000 2.896 51 T HA 0.176 4.526 4.350 -0.001 0.000 0.263 51 T C 1.728 176.326 174.700 -0.169 0.000 1.050 51 T CA 0.653 62.693 62.100 -0.100 0.000 1.140 51 T CB -0.238 68.580 68.868 -0.084 0.000 0.877 51 T HN 0.248 nan 8.240 nan 0.000 0.457 52 L N 1.064 122.142 121.223 -0.241 0.000 2.156 52 L HA 0.056 4.396 4.340 -0.001 0.000 0.208 52 L C 1.796 178.440 176.870 -0.376 0.000 1.095 52 L CA 0.916 55.581 54.840 -0.292 0.000 0.770 52 L CB -0.270 41.600 42.059 -0.314 0.000 0.914 52 L HN 0.259 nan 8.230 nan 0.000 0.439 53 N N -1.014 117.347 118.700 -0.565 0.000 2.251 53 N HA 0.032 4.771 4.740 -0.001 0.000 0.217 53 N C 0.267 175.597 175.510 -0.300 0.000 1.124 53 N CA 0.099 52.795 53.050 -0.589 0.000 0.843 53 N CB 0.566 38.271 38.487 -1.303 0.000 1.024 53 N HN 0.200 nan 8.380 nan 0.000 0.501 54 C N 1.306 120.488 119.300 -0.196 0.000 4.350 54 C HA -0.202 4.258 4.460 -0.001 0.000 0.302 54 C C 0.562 175.517 174.990 -0.057 0.000 1.390 54 C CA -0.311 58.639 59.018 -0.114 0.000 2.016 54 C CB -2.220 25.486 27.740 -0.058 0.000 1.271 54 C HN 0.421 nan 8.230 nan 0.000 0.760 55 L N 2.297 123.506 121.223 -0.024 0.000 2.480 55 L HA 0.572 4.911 4.340 -0.001 0.000 0.243 55 L C -0.028 176.874 176.870 0.053 0.000 1.315 55 L CA 0.572 55.439 54.840 0.046 0.000 1.231 55 L CB -0.465 41.678 42.059 0.140 0.000 1.444 55 L HN 0.421 nan 8.230 nan 0.000 0.409 56 L N 2.146 123.390 121.223 0.034 0.000 2.388 56 L HA 0.798 5.137 4.340 -0.001 0.000 0.264 56 L C -0.592 176.359 176.870 0.135 0.000 0.998 56 L CA -1.085 53.773 54.840 0.030 0.000 0.817 56 L CB 2.140 44.142 42.059 -0.095 0.000 1.338 56 L HN 0.059 nan 8.230 nan 0.000 0.414 57 V N -1.852 118.159 119.914 0.162 0.000 3.074 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.314 57 V C 0.451 176.674 176.094 0.214 0.000 1.117 57 V CA -0.921 61.540 62.300 0.268 0.000 1.014 57 V CB 1.450 33.423 31.823 0.249 0.000 1.057 57 V HN 0.804 nan 8.190 nan 0.000 0.438 58 G N 0.831 109.781 108.800 0.250 0.000 2.138 58 G HA2 0.109 4.069 3.960 -0.001 0.000 0.244 58 G HA3 0.109 4.069 3.960 -0.001 0.000 0.244 58 G C -0.099 174.849 174.900 0.080 0.000 1.166 58 G CA 0.365 45.553 45.100 0.147 0.000 0.902 58 G HN 0.926 nan 8.290 nan 0.000 0.460 59 D N 2.486 122.918 120.400 0.053 0.000 2.339 59 D HA 0.041 4.681 4.640 -0.001 0.000 0.256 59 D C 1.756 178.064 176.300 0.015 0.000 1.214 59 D CA -0.423 53.593 54.000 0.026 0.000 0.877 59 D CB 0.851 41.662 40.800 0.018 0.000 1.111 59 D HN 0.569 nan 8.370 nan 0.000 0.478 60 K N 1.831 122.230 120.400 -0.002 0.000 2.097 60 K HA -0.310 4.009 4.320 -0.001 0.000 0.214 60 K C 1.779 178.372 176.600 -0.011 0.000 1.052 60 K CA 1.918 58.193 56.287 -0.020 0.000 0.932 60 K CB -0.582 31.895 32.500 -0.039 0.000 0.716 60 K HN 0.282 nan 8.250 nan 0.000 0.455 61 S N 0.575 116.273 115.700 -0.003 0.000 2.420 61 S HA -0.101 4.368 4.470 -0.001 0.000 0.237 61 S C 0.646 175.248 174.600 0.003 0.000 1.023 61 S CA 0.967 59.168 58.200 0.001 0.000 0.991 61 S CB -0.302 62.902 63.200 0.006 0.000 0.792 61 S HN 0.200 nan 8.310 nan 0.000 0.488 62 V N 4.283 124.201 119.914 0.007 0.000 2.294 62 V HA 0.242 4.361 4.120 -0.001 0.000 0.272 62 V C 1.175 177.274 176.094 0.007 0.000 1.027 62 V CA -0.474 61.831 62.300 0.009 0.000 0.823 62 V CB 1.235 33.067 31.823 0.016 0.000 1.030 62 V HN 0.523 nan 8.190 nan 0.000 0.457 63 Q N 5.281 125.083 119.800 0.002 0.000 2.248 63 Q HA -0.224 4.116 4.340 -0.001 0.000 0.208 63 Q C 1.633 177.632 176.000 -0.001 0.000 0.984 63 Q CA 1.711 57.512 55.803 -0.003 0.000 0.875 63 Q CB -0.337 28.398 28.738 -0.005 0.000 0.910 63 Q HN 0.664 nan 8.270 nan 0.000 0.433 64 R N 1.020 121.523 120.500 0.005 0.000 2.236 64 R HA 0.038 4.377 4.340 -0.001 0.000 0.208 64 R C 2.329 178.638 176.300 0.016 0.000 1.036 64 R CA 0.877 56.981 56.100 0.007 0.000 1.001 64 R CB -0.074 30.232 30.300 0.010 0.000 0.896 64 R HN 0.526 nan 8.270 nan 0.000 0.464 65 S N -0.814 114.900 115.700 0.023 0.000 2.595 65 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 65 S C 1.489 176.115 174.600 0.044 0.000 0.974 65 S CA 0.945 59.172 58.200 0.046 0.000 0.942 65 S CB 0.275 63.507 63.200 0.052 0.000 0.766 65 S HN 0.377 nan 8.310 nan 0.000 0.536 66 G N -0.028 108.780 108.800 0.014 0.000 3.324 66 G HA2 0.376 4.336 3.960 -0.001 0.000 0.251 66 G HA3 0.376 4.336 3.960 -0.001 0.000 0.251 66 G C 1.297 176.186 174.900 -0.018 0.000 1.072 66 G CA -0.494 44.603 45.100 -0.006 0.000 0.787 66 G HN 0.475 nan 8.290 nan 0.000 0.537 67 R N -1.096 119.400 120.500 -0.006 0.000 2.622 67 R HA 0.173 4.513 4.340 -0.001 0.000 0.180 67 R C -0.195 176.105 176.300 0.001 0.000 0.813 67 R CA -0.013 56.081 56.100 -0.009 0.000 1.049 67 R CB 0.724 31.018 30.300 -0.011 0.000 1.438 67 R HN 0.117 nan 8.270 nan 0.000 0.636 68 V N 5.648 125.570 119.914 0.013 0.000 2.408 68 V HA 0.211 4.330 4.120 -0.001 0.000 0.267 68 V C -2.142 173.984 176.094 0.053 0.000 1.047 68 V CA -1.625 60.688 62.300 0.021 0.000 0.937 68 V CB 0.957 32.790 31.823 0.017 0.000 0.999 68 V HN 0.084 nan 8.190 nan 0.000 0.472 69 P HA 0.307 nan 4.420 nan 0.000 0.274 69 P C 0.855 178.230 177.300 0.124 0.000 1.231 69 P CA 0.550 63.730 63.100 0.133 0.000 0.790 69 P CB 1.042 32.768 31.700 0.044 0.000 0.951 70 G N 0.021 108.917 108.800 0.160 0.000 2.162 70 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.260 70 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.260 70 G C -0.090 174.825 174.900 0.025 0.000 0.976 70 G CA 0.220 45.343 45.100 0.038 0.000 0.655 70 G HN 0.832 nan 8.290 nan 0.000 0.533 71 V N -3.948 115.998 119.914 0.053 0.000 2.789 71 V HA 0.918 5.038 4.120 -0.001 0.000 0.311 71 V C 0.989 177.109 176.094 0.043 0.000 1.073 71 V CA 0.210 62.530 62.300 0.033 0.000 0.921 71 V CB 1.483 33.322 31.823 0.027 0.000 1.009 71 V HN 2.174 nan 8.190 nan 0.000 0.426 72 G N 3.163 111.979 108.800 0.026 0.000 2.225 72 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.264 72 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.264 72 G C -0.408 174.514 174.900 0.036 0.000 1.060 72 G CA 0.503 45.620 45.100 0.029 0.000 0.833 72 G HN 1.184 nan 8.290 nan 0.000 0.498 73 L N -0.928 120.307 121.223 0.019 0.000 2.375 73 L HA 0.819 5.158 4.340 -0.001 0.000 0.271 73 L C 0.628 177.503 176.870 0.009 0.000 1.107 73 L CA -0.860 53.985 54.840 0.007 0.000 0.806 73 L CB 1.742 43.768 42.059 -0.055 0.000 1.146 73 L HN 0.111 nan 8.230 nan 0.000 0.447 74 V N 0.629 120.550 119.914 0.011 0.000 3.087 74 V HA 0.371 4.490 4.120 -0.001 0.000 0.306 74 V C -0.930 175.162 176.094 -0.004 0.000 1.187 74 V CA -0.722 61.576 62.300 -0.003 0.000 0.999 74 V CB 2.208 34.002 31.823 -0.048 0.000 1.049 74 V HN 0.960 nan 8.190 nan 0.000 0.431 75 H N 4.896 123.981 119.070 0.025 0.000 2.852 75 H HA 0.410 4.966 4.556 -0.001 0.000 0.362 75 H C -0.122 175.236 175.328 0.050 0.000 1.122 75 H CA -0.579 55.484 56.048 0.025 0.000 1.419 75 H CB 0.316 30.087 29.762 0.014 0.000 1.401 75 H HN 0.475 nan 8.280 nan 0.000 0.609 76 L N 2.996 124.259 121.223 0.067 0.000 2.514 76 L HA 0.067 4.406 4.340 -0.001 0.000 0.280 76 L C -1.947 174.951 176.870 0.046 0.000 1.223 76 L CA -1.309 53.541 54.840 0.016 0.000 0.864 76 L CB -0.342 41.692 42.059 -0.041 0.000 1.118 76 L HN 0.745 nan 8.230 nan 0.000 0.494 77 P HA 0.131 nan 4.420 nan 0.000 0.264 77 P C -0.938 176.367 177.300 0.008 0.000 1.193 77 P CA -0.013 63.109 63.100 0.038 0.000 0.763 77 P CB 0.617 32.330 31.700 0.022 0.000 0.810 78 L N 0.407 121.676 121.223 0.077 0.000 2.393 78 L HA 0.742 5.082 4.340 -0.001 0.000 0.260 78 L C -0.164 176.725 176.870 0.032 0.000 1.002 78 L CA -0.850 53.996 54.840 0.010 0.000 0.818 78 L CB 1.688 43.747 42.059 0.000 0.000 1.369 78 L HN 0.008 nan 8.230 nan 0.000 0.412 79 S N 0.613 116.334 115.700 0.035 0.000 2.523 79 S HA 0.349 4.819 4.470 -0.001 0.000 0.275 79 S C 0.908 175.559 174.600 0.085 0.000 1.281 79 S CA -0.487 57.748 58.200 0.057 0.000 1.050 79 S CB 0.573 63.820 63.200 0.079 0.000 0.937 79 S HN 0.750 nan 8.310 nan 0.000 0.492 80 L N 5.855 127.059 121.223 -0.032 0.000 2.079 80 L HA 0.243 4.583 4.340 -0.001 0.000 0.210 80 L C -0.123 176.618 176.870 -0.214 0.000 1.081 80 L CA 1.875 56.645 54.840 -0.117 0.000 0.752 80 L CB -0.084 41.823 42.059 -0.252 0.000 0.896 80 L HN 0.649 nan 8.230 nan 0.000 0.433 81 L N -0.577 120.360 121.223 -0.476 0.000 2.472 81 L HA 0.407 4.747 4.340 -0.001 0.000 0.260 81 L C -2.442 174.072 176.870 -0.593 0.000 0.963 81 L CA -2.004 52.307 54.840 -0.882 0.000 0.829 81 L CB 1.918 43.290 42.059 -1.145 0.000 1.348 81 L HN -0.229 nan 8.230 nan 0.000 0.408 82 P HA 0.061 nan 4.420 nan 0.000 0.266 82 P C -0.109 177.253 177.300 0.104 0.000 1.195 82 P CA 0.020 63.052 63.100 -0.112 0.000 0.768 82 P CB 0.672 32.351 31.700 -0.035 0.000 0.838 83 G N 3.105 111.980 108.800 0.126 0.000 2.562 83 G HA2 0.466 4.425 3.960 -0.001 0.000 0.275 83 G HA3 0.466 4.425 3.960 -0.001 0.000 0.275 83 G C -2.495 172.481 174.900 0.127 0.000 1.196 83 G CA -1.252 43.916 45.100 0.114 0.000 0.908 83 G HN 0.372 nan 8.290 nan 0.000 0.524 84 P HA 0.430 nan 4.420 nan 0.000 0.281 84 P C -1.472 175.923 177.300 0.159 0.000 1.249 84 P CA -0.426 62.752 63.100 0.130 0.000 0.810 84 P CB 1.378 33.104 31.700 0.043 0.000 1.008 85 F N 2.747 122.692 119.950 -0.009 0.000 2.573 85 F HA 0.419 4.945 4.527 -0.001 0.000 0.316 85 F C -2.554 173.225 175.800 -0.034 0.000 1.148 85 F CA -2.626 55.357 58.000 -0.028 0.000 0.940 85 F CB 2.159 41.135 39.000 -0.039 0.000 1.214 85 F HN 0.137 nan 8.300 nan 0.000 0.448 86 P HA 0.019 nan 4.420 nan 0.000 0.269 86 P C 0.060 177.506 177.300 0.243 0.000 1.209 86 P CA 0.314 63.389 63.100 -0.042 0.000 0.776 86 P CB 0.969 32.521 31.700 -0.247 0.000 0.876 87 E N 2.162 122.471 120.200 0.182 0.000 2.112 87 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 87 E C 1.699 178.460 176.600 0.269 0.000 0.979 87 E CA 1.344 57.873 56.400 0.214 0.000 0.814 87 E CB -0.134 29.618 29.700 0.086 0.000 0.762 87 E HN 0.470 nan 8.360 nan 0.000 0.460 88 S N 0.042 115.876 115.700 0.223 0.000 2.370 88 S HA -0.238 4.232 4.470 -0.001 0.000 0.226 88 S C 1.759 176.468 174.600 0.182 0.000 1.033 88 S CA 1.581 59.887 58.200 0.178 0.000 1.011 88 S CB -0.700 62.595 63.200 0.159 0.000 0.852 88 S HN 0.423 nan 8.310 nan 0.000 0.457 89 H N -0.345 118.804 119.070 0.133 0.000 2.395 89 H HA 0.110 4.666 4.556 -0.001 0.000 0.299 89 H C 1.732 177.260 175.328 0.333 0.000 1.070 89 H CA 1.189 57.335 56.048 0.164 0.000 1.356 89 H CB -0.512 29.285 29.762 0.058 0.000 1.401 89 H HN 0.511 nan 8.280 nan 0.000 0.524 90 W N 2.340 123.894 121.300 0.423 0.000 2.329 90 W HA -0.259 4.400 4.660 -0.001 0.000 0.324 90 W C 1.626 178.132 176.519 -0.021 0.000 1.222 90 W CA 1.699 59.098 57.345 0.090 0.000 1.270 90 W CB -0.218 29.236 29.460 -0.011 0.000 1.167 90 W HN 0.162 nan 8.180 nan 0.000 0.467 91 K N 0.106 120.577 120.400 0.118 0.000 2.127 91 K HA -0.290 4.030 4.320 -0.001 0.000 0.208 91 K C 2.121 178.651 176.600 -0.117 0.000 1.047 91 K CA 2.047 58.324 56.287 -0.018 0.000 0.927 91 K CB -0.521 32.011 32.500 0.054 0.000 0.716 91 K HN 0.363 nan 8.250 nan 0.000 0.450 92 Q N -0.449 119.286 119.800 -0.109 0.000 2.030 92 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 92 Q C 2.327 178.171 176.000 -0.259 0.000 0.986 92 Q CA 1.625 57.324 55.803 -0.173 0.000 0.843 92 Q CB -0.271 28.347 28.738 -0.199 0.000 0.904 92 Q HN 0.515 nan 8.270 nan 0.000 0.420 93 G N -0.304 108.267 108.800 -0.382 0.000 2.432 93 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 93 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 93 G C 1.391 176.058 174.900 -0.388 0.000 1.135 93 G CA 0.948 45.696 45.100 -0.587 0.000 0.767 93 G HN 0.373 nan 8.290 nan 0.000 0.550 94 C N -0.076 118.980 119.300 -0.407 0.000 2.475 94 C HA 0.109 4.568 4.460 -0.001 0.000 0.279 94 C C 2.664 177.568 174.990 -0.143 0.000 1.322 94 C CA 0.570 59.416 59.018 -0.286 0.000 1.734 94 C CB -0.459 27.108 27.740 -0.287 0.000 2.005 94 C HN 0.544 nan 8.230 nan 0.000 0.495 95 E N 0.246 120.358 120.200 -0.146 0.000 2.204 95 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 95 E C 1.794 178.312 176.600 -0.137 0.000 0.989 95 E CA 0.733 57.061 56.400 -0.120 0.000 0.824 95 E CB -0.072 29.556 29.700 -0.120 0.000 0.756 95 E HN 0.391 nan 8.360 nan 0.000 0.477 96 L N 0.328 121.481 121.223 -0.117 0.000 2.291 96 L HA -0.025 4.315 4.340 -0.001 0.000 0.214 96 L C 2.106 179.017 176.870 0.069 0.000 1.120 96 L CA 1.076 55.865 54.840 -0.085 0.000 0.799 96 L CB -0.964 41.134 42.059 0.066 0.000 0.925 96 L HN 0.001 nan 8.230 nan 0.000 0.446 97 A N 0.745 123.618 122.820 0.089 0.000 1.858 97 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 97 A C -0.127 177.516 177.584 0.098 0.000 1.190 97 A CA 1.598 53.721 52.037 0.143 0.000 0.617 97 A CB -1.879 17.174 19.000 0.088 0.000 0.827 97 A HN 0.349 nan 8.150 nan 0.000 0.443 98 P HA -0.120 nan 4.420 nan 0.000 0.218 98 P C 1.346 178.634 177.300 -0.020 0.000 1.148 98 P CA 1.008 64.134 63.100 0.043 0.000 0.822 98 P CB -0.197 31.514 31.700 0.019 0.000 0.784 99 I N -2.184 118.300 120.570 -0.144 0.000 2.252 99 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 99 I C 2.125 178.103 176.117 -0.231 0.000 1.102 99 I CA 1.293 62.427 61.300 -0.277 0.000 1.385 99 I CB -0.687 37.003 38.000 -0.517 0.000 1.064 99 I HN -0.204 nan 8.210 nan 0.000 0.414 100 F N 1.047 120.923 119.950 -0.122 0.000 2.293 100 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 100 F C 2.277 177.974 175.800 -0.172 0.000 1.086 100 F CA 0.936 58.856 58.000 -0.134 0.000 1.375 100 F CB -0.697 38.230 39.000 -0.121 0.000 1.045 100 F HN 0.100 nan 8.300 nan 0.000 0.516 101 N N 0.370 119.089 118.700 0.032 0.000 2.058 101 N HA -0.191 4.548 4.740 -0.001 0.000 0.191 101 N C 1.947 177.198 175.510 -0.432 0.000 1.037 101 N CA 1.346 54.305 53.050 -0.151 0.000 0.848 101 N CB -0.616 37.885 38.487 0.024 0.000 1.021 101 N HN 0.136 nan 8.380 nan 0.000 0.422 102 E N 0.799 120.867 120.200 -0.219 0.000 2.118 102 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 102 E C 1.804 178.317 176.600 -0.145 0.000 0.992 102 E CA 0.586 56.900 56.400 -0.144 0.000 0.804 102 E CB -0.415 29.312 29.700 0.045 0.000 0.741 102 E HN 0.255 nan 8.360 nan 0.000 0.458 103 L N -0.653 120.495 121.223 -0.125 0.000 2.109 103 L HA -0.037 4.303 4.340 -0.001 0.000 0.207 103 L C 2.163 178.912 176.870 -0.201 0.000 1.086 103 L CA 1.189 55.966 54.840 -0.106 0.000 0.760 103 L CB -0.518 41.507 42.059 -0.056 0.000 0.910 103 L HN 0.047 nan 8.230 nan 0.000 0.437 104 V N 0.056 119.811 119.914 -0.265 0.000 2.343 104 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 104 V C 2.303 178.050 176.094 -0.578 0.000 1.051 104 V CA 2.085 64.124 62.300 -0.436 0.000 1.036 104 V CB -0.708 30.782 31.823 -0.554 0.000 0.654 104 V HN 0.577 nan 8.190 nan 0.000 0.451 105 D N -0.584 119.498 120.400 -0.529 0.000 2.084 105 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 105 D C 2.437 178.660 176.300 -0.128 0.000 0.985 105 D CA 1.013 54.810 54.000 -0.338 0.000 0.826 105 D CB -0.050 40.637 40.800 -0.190 0.000 0.978 105 D HN 0.074 nan 8.370 nan 0.000 0.456 106 R N 0.251 120.690 120.500 -0.102 0.000 2.097 106 R HA -0.130 4.210 4.340 -0.001 0.000 0.236 106 R C 2.449 178.675 176.300 -0.123 0.000 1.135 106 R CA 1.116 57.201 56.100 -0.026 0.000 0.934 106 R CB -1.135 29.185 30.300 0.033 0.000 0.846 106 R HN 0.228 nan 8.270 nan 0.000 0.431 107 V N 1.495 121.183 119.914 -0.376 0.000 2.380 107 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 107 V C 2.619 178.559 176.094 -0.257 0.000 1.063 107 V CA 2.246 64.134 62.300 -0.688 0.000 1.055 107 V CB -0.844 30.491 31.823 -0.815 0.000 0.657 107 V HN 0.522 nan 8.190 nan 0.000 0.455 108 S N 0.078 115.684 115.700 -0.157 0.000 2.382 108 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 108 S C 1.898 176.565 174.600 0.112 0.000 1.027 108 S CA 1.500 59.700 58.200 0.001 0.000 0.991 108 S CB -0.654 62.587 63.200 0.069 0.000 0.823 108 S HN 0.555 nan 8.310 nan 0.000 0.469 109 L N 1.145 122.426 121.223 0.098 0.000 2.362 109 L HA 0.084 4.423 4.340 -0.001 0.000 0.219 109 L C 0.958 177.922 176.870 0.156 0.000 1.134 109 L CA 0.745 55.668 54.840 0.138 0.000 0.807 109 L CB -0.451 41.683 42.059 0.124 0.000 0.927 109 L HN 0.310 nan 8.230 nan 0.000 0.447 110 D N 0.510 121.007 120.400 0.161 0.000 2.563 110 D HA 0.097 4.737 4.640 -0.001 0.000 0.222 110 D C 1.243 177.716 176.300 0.288 0.000 1.145 110 D CA 0.091 54.234 54.000 0.239 0.000 1.001 110 D CB 1.177 42.177 40.800 0.333 0.000 1.049 110 D HN 0.117 nan 8.370 nan 0.000 0.515 111 G N 2.419 111.380 108.800 0.267 0.000 2.448 111 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 111 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 111 G C 1.440 176.517 174.900 0.296 0.000 1.127 111 G CA 0.441 45.755 45.100 0.356 0.000 0.766 111 G HN 0.360 nan 8.290 nan 0.000 0.552 112 K N -0.553 119.984 120.400 0.228 0.000 2.044 112 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 112 K C 2.097 178.812 176.600 0.192 0.000 1.045 112 K CA 0.321 56.711 56.287 0.173 0.000 0.951 112 K CB -0.305 32.280 32.500 0.141 0.000 0.738 112 K HN 0.172 nan 8.250 nan 0.000 0.443 113 F N 2.627 122.651 119.950 0.124 0.000 2.039 113 F HA -0.358 4.168 4.527 -0.001 0.000 0.296 113 F C 1.878 177.725 175.800 0.078 0.000 1.119 113 F CA 1.974 60.056 58.000 0.136 0.000 1.211 113 F CB -0.621 38.530 39.000 0.252 0.000 0.956 113 F HN 0.006 nan 8.300 nan 0.000 0.496 114 L N -0.269 121.019 121.223 0.107 0.000 1.990 114 L HA -0.303 4.036 4.340 -0.001 0.000 0.213 114 L C 2.716 179.505 176.870 -0.134 0.000 1.072 114 L CA 1.602 56.382 54.840 -0.100 0.000 0.755 114 L CB -0.973 41.045 42.059 -0.069 0.000 0.889 114 L HN 0.297 nan 8.230 nan 0.000 0.432 115 Q N -0.137 119.669 119.800 0.009 0.000 2.112 115 Q HA -0.272 4.068 4.340 -0.001 0.000 0.206 115 Q C 2.088 178.047 176.000 -0.068 0.000 0.987 115 Q CA 1.708 57.514 55.803 0.004 0.000 0.858 115 Q CB -0.266 28.512 28.738 0.067 0.000 0.905 115 Q HN 0.501 nan 8.270 nan 0.000 0.420 116 E N 0.162 120.306 120.200 -0.094 0.000 2.038 116 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 116 E C 2.031 178.527 176.600 -0.173 0.000 1.000 116 E CA 1.674 58.005 56.400 -0.115 0.000 0.803 116 E CB 0.026 29.659 29.700 -0.111 0.000 0.750 116 E HN 0.184 nan 8.360 nan 0.000 0.448 117 S N -0.427 115.087 115.700 -0.310 0.000 2.453 117 S HA 0.022 4.492 4.470 -0.001 0.000 0.231 117 S C 1.476 175.959 174.600 -0.195 0.000 1.005 117 S CA 0.620 58.632 58.200 -0.315 0.000 0.949 117 S CB 0.149 62.997 63.200 -0.587 0.000 0.774 117 S HN 0.211 nan 8.310 nan 0.000 0.510 118 L N -0.005 121.117 121.223 -0.168 0.000 2.817 118 L HA 0.293 4.632 4.340 -0.001 0.000 0.248 118 L C 0.248 177.060 176.870 -0.098 0.000 1.133 118 L CA -0.042 54.723 54.840 -0.124 0.000 0.935 118 L CB 0.243 42.222 42.059 -0.133 0.000 1.266 118 L HN 0.003 nan 8.230 nan 0.000 0.535 119 S N 2.560 118.206 115.700 -0.089 0.000 2.455 119 S HA 0.425 4.895 4.470 -0.001 0.000 0.278 119 S C -0.001 174.560 174.600 -0.066 0.000 1.216 119 S CA -0.373 57.784 58.200 -0.071 0.000 1.055 119 S CB 0.198 63.363 63.200 -0.059 0.000 0.939 119 S HN 0.361 nan 8.310 nan 0.000 0.494 125 D N 0.932 121.322 120.400 -0.017 0.000 2.198 125 D HA 0.281 4.920 4.640 -0.001 0.000 0.247 125 D C 0.321 176.631 176.300 0.017 0.000 1.010 125 D CA -0.426 53.582 54.000 0.013 0.000 0.880 125 D CB 1.903 42.731 40.800 0.047 0.000 1.209 125 D HN 0.605 nan 8.370 nan 0.000 0.451 126 E N 1.088 121.309 120.200 0.034 0.000 2.153 126 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 126 E C 1.368 177.980 176.600 0.021 0.000 0.988 126 E CA 0.664 57.070 56.400 0.010 0.000 0.811 126 E CB -0.032 29.686 29.700 0.029 0.000 0.746 126 E HN 0.558 nan 8.360 nan 0.000 0.466 127 F N 1.291 121.219 119.950 -0.036 0.000 2.084 127 F HA -0.143 4.384 4.527 -0.001 0.000 0.296 127 F C 2.420 178.174 175.800 -0.077 0.000 1.111 127 F CA 1.736 59.732 58.000 -0.007 0.000 1.224 127 F CB -0.735 38.288 39.000 0.038 0.000 0.991 127 F HN -0.107 nan 8.300 nan 0.000 0.471 128 T N -0.140 114.362 114.554 -0.088 0.000 2.778 128 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 128 T C 1.986 176.522 174.700 -0.274 0.000 1.050 128 T CA 1.877 63.849 62.100 -0.214 0.000 1.137 128 T CB -0.576 68.248 68.868 -0.075 0.000 0.860 128 T HN 0.452 nan 8.240 nan 0.000 0.468 129 S N 0.121 115.686 115.700 -0.226 0.000 2.524 129 S HA 0.182 4.652 4.470 -0.001 0.000 0.216 129 S C 1.783 176.185 174.600 -0.330 0.000 0.987 129 S CA -0.204 57.858 58.200 -0.230 0.000 0.909 129 S CB 0.037 63.143 63.200 -0.157 0.000 0.781 129 S HN 0.133 nan 8.310 nan 0.000 0.521 130 R N 0.981 121.189 120.500 -0.486 0.000 2.275 130 R HA 0.368 4.708 4.340 -0.001 0.000 0.199 130 R C 1.496 177.341 176.300 -0.759 0.000 0.989 130 R CA 0.291 55.907 56.100 -0.806 0.000 1.016 130 R CB -0.789 28.733 30.300 -1.296 0.000 0.918 130 R HN 0.476 nan 8.270 nan 0.000 0.473 131 L N -0.691 120.196 121.223 -0.560 0.000 2.298 131 L HA 0.085 4.425 4.340 -0.001 0.000 0.209 131 L C 2.065 178.786 176.870 -0.248 0.000 1.084 131 L CA 0.320 54.904 54.840 -0.427 0.000 0.816 131 L CB -0.245 41.456 42.059 -0.596 0.000 0.967 131 L HN 0.025 nan 8.230 nan 0.000 0.460 132 L N -0.035 121.052 121.223 -0.227 0.000 2.046 132 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 132 L C 2.142 178.970 176.870 -0.069 0.000 1.077 132 L CA 1.323 56.102 54.840 -0.101 0.000 0.747 132 L CB -0.455 41.539 42.059 -0.108 0.000 0.896 132 L HN 0.283 nan 8.230 nan 0.000 0.432 133 D N 0.195 120.500 120.400 -0.159 0.000 2.178 133 D HA -0.146 4.494 4.640 -0.001 0.000 0.202 133 D C 2.187 178.426 176.300 -0.102 0.000 0.974 133 D CA 1.015 54.930 54.000 -0.142 0.000 0.841 133 D CB 0.092 40.767 40.800 -0.207 0.000 0.953 133 D HN 0.239 nan 8.370 nan 0.000 0.478 134 I N -0.400 120.110 120.570 -0.100 0.000 2.286 134 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 134 I C 2.388 178.524 176.117 0.032 0.000 1.104 134 I CA 0.799 62.087 61.300 -0.020 0.000 1.397 134 I CB -0.282 37.729 38.000 0.019 0.000 1.072 134 I HN 0.232 nan 8.210 nan 0.000 0.417 135 H N 0.756 119.789 119.070 -0.063 0.000 2.289 135 H HA -0.180 4.375 4.556 -0.001 0.000 0.296 135 H C 2.372 177.686 175.328 -0.023 0.000 1.091 135 H CA 2.102 58.131 56.048 -0.032 0.000 1.274 135 H CB 0.284 30.019 29.762 -0.045 0.000 1.364 135 H HN 0.245 nan 8.280 nan 0.000 0.490 136 S N 0.673 116.319 115.700 -0.090 0.000 2.368 136 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 136 S C 2.010 176.546 174.600 -0.107 0.000 1.030 136 S CA 1.188 59.313 58.200 -0.126 0.000 0.999 136 S CB -0.124 63.035 63.200 -0.069 0.000 0.844 136 S HN 0.428 nan 8.310 nan 0.000 0.459 137 K N 0.220 120.578 120.400 -0.071 0.000 2.152 137 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 137 K C 1.967 178.539 176.600 -0.045 0.000 1.048 137 K CA 1.122 57.381 56.287 -0.047 0.000 0.933 137 K CB -0.178 32.307 32.500 -0.026 0.000 0.721 137 K HN 0.255 nan 8.250 nan 0.000 0.447 138 M N 0.108 119.671 119.600 -0.061 0.000 2.160 138 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 138 M C 1.976 178.226 176.300 -0.083 0.000 1.073 138 M CA 1.180 56.451 55.300 -0.049 0.000 1.142 138 M CB -0.783 31.805 32.600 -0.021 0.000 1.358 138 M HN 0.036 nan 8.290 nan 0.000 0.422 139 L N 0.420 121.540 121.223 -0.172 0.000 2.127 139 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 139 L C 2.446 179.270 176.870 -0.077 0.000 1.089 139 L CA 1.692 56.445 54.840 -0.144 0.000 0.757 139 L CB -1.382 40.552 42.059 -0.208 0.000 0.899 139 L HN 0.453 nan 8.230 nan 0.000 0.434 140 Q N -0.372 119.385 119.800 -0.073 0.000 2.016 140 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 140 Q C 1.885 177.870 176.000 -0.026 0.000 0.978 140 Q CA 1.648 57.425 55.803 -0.044 0.000 0.833 140 Q CB -0.111 28.601 28.738 -0.042 0.000 0.895 140 Q HN 0.653 nan 8.270 nan 0.000 0.427 141 I N -0.821 119.737 120.570 -0.021 0.000 3.620 141 I HA 0.053 4.222 4.170 -0.001 0.000 0.305 141 I C -0.053 176.062 176.117 -0.004 0.000 1.243 141 I CA 0.047 61.342 61.300 -0.008 0.000 1.196 141 I CB -1.151 36.849 38.000 0.001 0.000 1.004 141 I HN 0.169 nan 8.210 nan 0.000 0.487 142 N N 2.930 121.623 118.700 -0.010 0.000 2.696 142 N HA -0.261 4.479 4.740 -0.001 0.000 0.271 142 N C -0.039 175.475 175.510 0.007 0.000 0.997 142 N CA 0.527 53.575 53.050 -0.004 0.000 0.801 142 N CB -0.338 38.150 38.487 0.002 0.000 0.913 142 N HN 0.490 nan 8.380 nan 0.000 0.557 143 K N 1.296 121.700 120.400 0.007 0.000 2.350 143 K HA 0.080 4.399 4.320 -0.001 0.000 0.279 143 K C -0.060 176.561 176.600 0.036 0.000 1.027 143 K CA -0.141 56.160 56.287 0.022 0.000 0.969 143 K CB 0.665 33.181 32.500 0.026 0.000 0.954 143 K HN 0.337 nan 8.250 nan 0.000 0.474 144 K N 2.888 123.311 120.400 0.038 0.000 2.235 144 K HA 0.129 4.449 4.320 -0.001 0.000 0.266 144 K C -0.974 175.658 176.600 0.053 0.000 0.980 144 K CA -0.288 56.025 56.287 0.043 0.000 0.849 144 K CB 0.935 33.455 32.500 0.032 0.000 1.098 144 K HN 0.307 nan 8.250 nan 0.000 0.445 145 E N 4.114 124.353 120.200 0.065 0.000 2.489 145 E HA 0.093 4.442 4.350 -0.001 0.000 0.232 145 E C -0.595 176.046 176.600 0.069 0.000 0.990 145 E CA -0.279 56.164 56.400 0.071 0.000 0.768 145 E CB 1.318 31.068 29.700 0.084 0.000 1.270 145 E HN 0.633 nan 8.360 nan 0.000 0.423 146 D N 0.997 121.427 120.400 0.051 0.000 2.149 146 D HA -0.002 4.637 4.640 -0.001 0.000 0.201 146 D C 0.624 176.952 176.300 0.045 0.000 0.972 146 D CA 0.923 54.948 54.000 0.041 0.000 0.835 146 D CB 0.540 41.348 40.800 0.013 0.000 0.966 146 D HN 0.409 nan 8.370 nan 0.000 0.476 147 I N 1.291 121.889 120.570 0.047 0.000 2.307 147 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 147 I C 0.319 176.476 176.117 0.067 0.000 1.021 147 I CA -0.318 61.013 61.300 0.052 0.000 1.224 147 I CB 1.164 39.199 38.000 0.058 0.000 1.376 147 I HN -0.371 nan 8.210 nan 0.000 0.470 148 R N 7.582 128.129 120.500 0.078 0.000 2.599 148 R HA 0.780 5.120 4.340 -0.001 0.000 0.295 148 R C -0.689 175.675 176.300 0.106 0.000 0.963 148 R CA -0.744 55.404 56.100 0.080 0.000 0.883 148 R CB 2.317 32.730 30.300 0.189 0.000 1.171 148 R HN 0.692 nan 8.270 nan 0.000 0.450 149 M N -0.253 119.370 119.600 0.039 0.000 2.667 149 M HA 0.803 5.282 4.480 -0.001 0.000 0.286 149 M C -0.936 175.424 176.300 0.101 0.000 1.270 149 M CA -0.853 54.526 55.300 0.132 0.000 0.826 149 M CB 2.647 35.286 32.600 0.066 0.000 1.743 149 M HN 0.574 nan 8.290 nan 0.000 0.460 150 G N 1.421 110.393 108.800 0.287 0.000 2.719 150 G HA2 0.714 4.674 3.960 -0.001 0.000 0.298 150 G HA3 0.714 4.674 3.960 -0.001 0.000 0.298 150 G C -1.770 173.277 174.900 0.244 0.000 1.411 150 G CA -0.802 44.492 45.100 0.323 0.000 0.991 150 G HN 0.786 nan 8.290 nan 0.000 0.509 151 I N 2.562 123.258 120.570 0.210 0.000 2.437 151 I HA 0.403 4.572 4.170 -0.001 0.000 0.279 151 I C 0.161 176.410 176.117 0.221 0.000 1.028 151 I CA -0.948 60.465 61.300 0.188 0.000 1.142 151 I CB 1.429 39.508 38.000 0.131 0.000 1.266 151 I HN 0.424 nan 8.210 nan 0.000 0.461 152 V N 3.188 123.233 119.914 0.219 0.000 3.155 152 V HA 0.737 4.857 4.120 -0.001 0.000 0.313 152 V C -0.643 175.528 176.094 0.129 0.000 1.162 152 V CA -0.867 61.522 62.300 0.148 0.000 1.048 152 V CB 2.423 34.299 31.823 0.088 0.000 1.092 152 V HN 0.804 nan 8.190 nan 0.000 0.447 153 R N 0.697 121.170 120.500 -0.045 0.000 2.523 153 R HA 0.479 4.818 4.340 -0.001 0.000 0.278 153 R C -1.402 174.701 176.300 -0.328 0.000 1.150 153 R CA -0.093 55.872 56.100 -0.225 0.000 0.987 153 R CB 1.993 32.076 30.300 -0.362 0.000 1.232 153 R HN 1.011 nan 8.270 nan 0.000 0.424 154 S N 2.917 118.370 115.700 -0.412 0.000 2.410 154 S HA 0.244 4.714 4.470 -0.001 0.000 0.304 154 S C -0.785 173.364 174.600 -0.752 0.000 1.095 154 S CA -0.599 57.183 58.200 -0.697 0.000 1.089 154 S CB 0.573 63.274 63.200 -0.833 0.000 0.968 154 S HN 0.455 nan 8.310 nan 0.000 0.480 155 D N 3.782 123.791 120.400 -0.652 0.000 2.225 155 D HA 0.382 5.022 4.640 -0.001 0.000 0.248 155 D C -0.817 175.213 176.300 -0.450 0.000 1.096 155 D CA 0.251 54.005 54.000 -0.410 0.000 0.863 155 D CB 0.821 41.482 40.800 -0.232 0.000 1.156 155 D HN 0.500 nan 8.370 nan 0.000 0.450 156 Y N 0.427 120.705 120.300 -0.036 0.000 2.570 156 Y HA 0.535 5.085 4.550 -0.001 0.000 0.345 156 Y C 0.219 176.180 175.900 0.103 0.000 1.014 156 Y CA -0.965 57.154 58.100 0.030 0.000 1.063 156 Y CB 1.858 40.352 38.460 0.057 0.000 1.272 156 Y HN 0.083 nan 8.280 nan 0.000 0.477 157 M N 1.978 121.763 119.600 0.308 0.000 2.518 157 M HA 0.494 4.973 4.480 -0.001 0.000 0.300 157 M C -1.482 174.943 176.300 0.208 0.000 1.175 157 M CA -0.655 54.787 55.300 0.237 0.000 0.890 157 M CB 2.461 35.145 32.600 0.140 0.000 1.710 157 M HN 0.555 nan 8.290 nan 0.000 0.453 158 I N 2.091 122.744 120.570 0.139 0.000 2.365 158 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 158 I C -0.383 175.755 176.117 0.034 0.000 1.004 158 I CA 0.094 61.401 61.300 0.011 0.000 1.311 158 I CB 0.700 38.555 38.000 -0.243 0.000 1.401 158 I HN 0.535 nan 8.210 nan 0.000 0.491 159 D N 6.431 126.862 120.400 0.052 0.000 2.192 159 D HA 0.104 4.743 4.640 -0.001 0.000 0.246 159 D C 0.136 176.483 176.300 0.078 0.000 1.042 159 D CA -0.304 53.749 54.000 0.089 0.000 0.847 159 D CB 1.627 42.493 40.800 0.110 0.000 1.186 159 D HN 0.496 nan 8.370 nan 0.000 0.461 160 E N 2.178 122.450 120.200 0.120 0.000 2.445 160 E HA 0.036 4.385 4.350 -0.001 0.000 0.189 160 E C -0.411 176.215 176.600 0.042 0.000 1.069 160 E CA 0.427 56.865 56.400 0.064 0.000 0.871 160 E CB 0.460 30.190 29.700 0.050 0.000 0.991 160 E HN 0.297 nan 8.360 nan 0.000 0.481 161 K N -1.708 118.735 120.400 0.073 0.000 2.482 161 K HA 0.190 4.510 4.320 -0.001 0.000 0.257 161 K C 0.333 176.965 176.600 0.054 0.000 0.969 161 K CA -0.132 56.174 56.287 0.031 0.000 0.842 161 K CB 1.908 34.398 32.500 -0.017 0.000 1.359 161 K HN -0.170 nan 8.250 nan 0.000 0.441 162 T N 0.390 114.965 114.554 0.036 0.000 9.266 162 T HA -0.235 4.115 4.350 -0.001 0.000 0.342 162 T C -0.404 174.329 174.700 0.056 0.000 1.919 162 T CA 1.992 64.120 62.100 0.046 0.000 2.973 162 T CB -0.908 67.995 68.868 0.058 0.000 2.373 162 T HN 0.756 nan 8.240 nan 0.000 1.071 163 K N 1.441 121.868 120.400 0.046 0.000 3.653 163 K HA -0.097 4.222 4.320 -0.001 0.000 0.275 163 K C -0.278 176.423 176.600 0.168 0.000 0.962 163 K CA 1.175 57.486 56.287 0.040 0.000 0.773 163 K CB -1.818 30.688 32.500 0.011 0.000 1.463 163 K HN 1.129 nan 8.250 nan 0.000 0.450 164 S N -0.747 115.040 115.700 0.145 0.000 2.536 164 S HA 0.667 5.137 4.470 -0.001 0.000 0.287 164 S C -0.535 174.176 174.600 0.186 0.000 1.101 164 S CA -1.333 56.981 58.200 0.191 0.000 0.950 164 S CB 2.076 65.338 63.200 0.104 0.000 1.056 164 S HN 0.301 nan 8.310 nan 0.000 0.481 165 L N 3.077 124.437 121.223 0.229 0.000 2.369 165 L HA 0.504 4.843 4.340 -0.001 0.000 0.279 165 L C -1.258 175.716 176.870 0.172 0.000 1.108 165 L CA 0.112 55.068 54.840 0.193 0.000 0.852 165 L CB -0.269 41.857 42.059 0.111 0.000 1.169 165 L HN 0.696 nan 8.230 nan 0.000 0.452 166 L N 4.903 126.264 121.223 0.230 0.000 2.365 166 L HA 0.446 4.785 4.340 -0.001 0.000 0.273 166 L C -0.100 176.960 176.870 0.317 0.000 1.000 166 L CA -0.696 54.290 54.840 0.243 0.000 0.819 166 L CB 1.775 43.927 42.059 0.154 0.000 1.284 166 L HN 0.580 nan 8.230 nan 0.000 0.418 167 Q N 2.283 122.255 119.800 0.286 0.000 2.271 167 Q HA 0.129 4.468 4.340 -0.001 0.000 0.273 167 Q C 0.519 176.519 176.000 0.000 0.000 1.051 167 Q CA -0.081 55.749 55.803 0.044 0.000 0.901 167 Q CB 0.979 29.700 28.738 -0.029 0.000 1.174 167 Q HN 0.586 nan 8.270 nan 0.000 0.385 168 I N 2.070 122.592 120.570 -0.080 0.000 3.228 168 I HA 0.082 4.252 4.170 -0.001 0.000 0.279 168 I C 0.313 176.373 176.117 -0.095 0.000 1.221 168 I CA 0.751 62.015 61.300 -0.060 0.000 1.458 168 I CB -0.184 37.791 38.000 -0.043 0.000 1.105 168 I HN 0.658 nan 8.210 nan 0.000 0.445 169 E N 0.415 120.508 120.200 -0.177 0.000 2.419 169 E HA 0.351 4.700 4.350 -0.001 0.000 0.285 169 E C -1.511 174.923 176.600 -0.277 0.000 1.079 169 E CA -0.418 55.880 56.400 -0.170 0.000 0.864 169 E CB 1.388 31.007 29.700 -0.135 0.000 1.216 169 E HN -0.036 nan 8.360 nan 0.000 0.428 170 M N 3.680 123.144 119.600 -0.226 0.000 2.106 170 M HA 0.526 5.006 4.480 -0.001 0.000 0.288 170 M C -1.880 174.309 176.300 -0.186 0.000 0.941 170 M CA -0.193 54.934 55.300 -0.288 0.000 0.934 170 M CB 1.456 33.874 32.600 -0.304 0.000 1.551 170 M HN 0.412 nan 8.290 nan 0.000 0.437 171 N N 3.313 121.896 118.700 -0.195 0.000 2.426 171 N HA 0.300 5.039 4.740 -0.001 0.000 0.257 171 N C 0.067 175.529 175.510 -0.080 0.000 1.002 171 N CA 0.038 53.007 53.050 -0.134 0.000 0.942 171 N CB 1.415 39.809 38.487 -0.155 0.000 1.112 171 N HN 0.806 nan 8.380 nan 0.000 0.499 172 T N -0.928 113.603 114.554 -0.038 0.000 3.023 172 T HA 0.265 4.615 4.350 -0.001 0.000 0.253 172 T C 0.598 175.342 174.700 0.074 0.000 1.038 172 T CA 0.040 62.162 62.100 0.036 0.000 0.962 172 T CB 0.362 69.261 68.868 0.052 0.000 1.018 172 T HN 0.465 nan 8.240 nan 0.000 0.521 173 I N 0.358 120.918 120.570 -0.016 0.000 2.644 173 I HA 0.544 4.714 4.170 -0.001 0.000 0.291 173 I C -0.063 176.009 176.117 -0.075 0.000 1.180 173 I CA -0.212 61.061 61.300 -0.046 0.000 1.040 173 I CB 2.080 39.924 38.000 -0.259 0.000 1.255 173 I HN 0.102 nan 8.210 nan 0.000 0.422 174 S N 4.101 119.807 115.700 0.011 0.000 3.682 174 S HA -0.159 4.310 4.470 -0.001 0.000 0.354 174 S C 0.275 174.811 174.600 -0.107 0.000 1.034 174 S CA 0.997 59.170 58.200 -0.045 0.000 1.084 174 S CB -1.740 61.407 63.200 -0.088 0.000 0.903 174 S HN 1.197 nan 8.310 nan 0.000 0.470 175 T N 1.047 115.611 114.554 0.017 0.000 2.775 175 T HA 0.517 4.866 4.350 -0.001 0.000 0.281 175 T C 0.448 175.222 174.700 0.124 0.000 0.908 175 T CA 0.098 62.233 62.100 0.058 0.000 1.123 175 T CB 0.852 69.853 68.868 0.221 0.000 0.879 175 T HN 0.440 nan 8.240 nan 0.000 0.547 176 S N 3.164 118.831 115.700 -0.054 0.000 2.554 176 S HA 0.213 4.683 4.470 -0.001 0.000 0.290 176 S C 0.259 174.956 174.600 0.162 0.000 1.309 176 S CA -0.117 58.009 58.200 -0.123 0.000 1.047 176 S CB -0.483 62.371 63.200 -0.577 0.000 0.828 176 S HN 0.773 nan 8.310 nan 0.000 0.509 177 F N -1.727 118.323 119.950 0.168 0.000 2.599 177 F HA -0.217 4.309 4.527 -0.001 0.000 0.287 177 F C 1.427 177.343 175.800 0.194 0.000 0.685 177 F CA 0.034 58.141 58.000 0.178 0.000 1.610 177 F CB -2.200 36.908 39.000 0.180 0.000 1.930 177 F HN 0.625 nan 8.300 nan 0.000 0.333 178 A N -0.169 122.703 122.820 0.087 0.000 1.898 178 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 178 A C 2.094 179.588 177.584 -0.150 0.000 1.181 178 A CA 1.750 53.579 52.037 -0.347 0.000 0.620 178 A CB -0.293 18.306 19.000 -0.667 0.000 0.819 178 A HN 0.372 nan 8.150 nan 0.000 0.442 179 L N 0.029 121.199 121.223 -0.089 0.000 2.005 179 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 179 L C 2.226 179.008 176.870 -0.147 0.000 1.072 179 L CA 1.740 56.467 54.840 -0.189 0.000 0.744 179 L CB -0.521 41.394 42.059 -0.241 0.000 0.895 179 L HN 0.412 nan 8.230 nan 0.000 0.433 180 I N -0.240 120.289 120.570 -0.068 0.000 2.208 180 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 180 I C 2.487 178.482 176.117 -0.203 0.000 1.097 180 I CA 1.360 62.562 61.300 -0.165 0.000 1.363 180 I CB -1.144 36.661 38.000 -0.325 0.000 1.051 180 I HN 0.459 nan 8.210 nan 0.000 0.413 181 G N 0.701 109.432 108.800 -0.114 0.000 2.446 181 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.217 181 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.217 181 G C 1.863 176.623 174.900 -0.233 0.000 1.168 181 G CA 1.142 46.162 45.100 -0.133 0.000 0.771 181 G HN 0.624 nan 8.290 nan 0.000 0.551 182 C N -0.074 119.110 119.300 -0.194 0.000 2.468 182 C HA 0.357 4.816 4.460 -0.001 0.000 0.277 182 C C 2.747 177.673 174.990 -0.107 0.000 1.400 182 C CA 0.163 59.068 59.018 -0.188 0.000 1.770 182 C CB -1.196 26.459 27.740 -0.142 0.000 1.905 182 C HN 0.307 nan 8.230 nan 0.000 0.519 183 L N 0.175 121.349 121.223 -0.082 0.000 2.027 183 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 183 L C 3.067 179.884 176.870 -0.090 0.000 1.074 183 L CA 1.446 56.327 54.840 0.068 0.000 0.745 183 L CB -0.659 41.472 42.059 0.120 0.000 0.898 183 L HN 0.209 nan 8.230 nan 0.000 0.433 184 M N -0.476 118.991 119.600 -0.223 0.000 2.144 184 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 184 M C 2.368 178.409 176.300 -0.432 0.000 1.067 184 M CA 1.927 56.982 55.300 -0.408 0.000 1.095 184 M CB -1.521 30.870 32.600 -0.347 0.000 1.365 184 M HN 0.260 nan 8.290 nan 0.000 0.406 185 T N 0.224 114.628 114.554 -0.250 0.000 2.684 185 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 185 T C 1.822 176.416 174.700 -0.177 0.000 1.036 185 T CA 1.700 63.718 62.100 -0.137 0.000 1.148 185 T CB -0.756 68.062 68.868 -0.083 0.000 0.863 185 T HN 0.605 nan 8.240 nan 0.000 0.436 186 G N 1.634 110.326 108.800 -0.181 0.000 2.433 186 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 186 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 186 G C 1.511 175.997 174.900 -0.691 0.000 1.186 186 G CA 0.949 45.969 45.100 -0.134 0.000 0.779 186 G HN 0.408 nan 8.290 nan 0.000 0.543 187 L N 0.344 120.627 121.223 -1.567 0.000 1.991 187 L HA -0.250 4.090 4.340 -0.001 0.000 0.221 187 L C 2.580 179.032 176.870 -0.696 0.000 1.079 187 L CA 2.655 56.510 54.840 -1.642 0.000 0.778 187 L CB -1.123 40.206 42.059 -1.218 0.000 0.893 187 L HN 0.476 nan 8.230 nan 0.000 0.437 188 H N -1.274 117.517 119.070 -0.465 0.000 2.395 188 H HA -0.086 4.470 4.556 -0.001 0.000 0.299 188 H C 2.129 177.345 175.328 -0.186 0.000 1.070 188 H CA 0.907 56.793 56.048 -0.270 0.000 1.356 188 H CB 0.155 29.814 29.762 -0.171 0.000 1.401 188 H HN 0.374 nan 8.280 nan 0.000 0.524 189 K N 0.199 120.566 120.400 -0.055 0.000 2.063 189 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 189 K C 2.513 179.087 176.600 -0.044 0.000 1.048 189 K CA 1.351 57.620 56.287 -0.030 0.000 0.928 189 K CB -0.157 32.332 32.500 -0.019 0.000 0.713 189 K HN 0.061 nan 8.250 nan 0.000 0.442 190 S N 1.175 116.800 115.700 -0.126 0.000 2.345 190 S HA -0.084 4.385 4.470 -0.001 0.000 0.220 190 S C 2.002 176.585 174.600 -0.028 0.000 1.031 190 S CA 0.876 59.031 58.200 -0.076 0.000 0.996 190 S CB -0.259 62.816 63.200 -0.210 0.000 0.882 190 S HN 0.193 nan 8.310 nan 0.000 0.445 191 L N 1.128 122.314 121.223 -0.062 0.000 2.012 191 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 191 L C 2.545 179.492 176.870 0.128 0.000 1.073 191 L CA 1.334 56.216 54.840 0.070 0.000 0.748 191 L CB -0.698 41.339 42.059 -0.038 0.000 0.891 191 L HN 0.358 nan 8.230 nan 0.000 0.431 192 L N -0.947 120.304 121.223 0.047 0.000 2.093 192 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 192 L C 2.744 179.650 176.870 0.060 0.000 1.085 192 L CA 0.947 55.827 54.840 0.067 0.000 0.755 192 L CB -0.516 41.582 42.059 0.065 0.000 0.904 192 L HN 0.227 nan 8.230 nan 0.000 0.435 193 S N -0.407 115.313 115.700 0.034 0.000 2.387 193 S HA -0.268 4.201 4.470 -0.001 0.000 0.230 193 S C 1.927 176.510 174.600 -0.027 0.000 1.035 193 S CA 1.454 59.662 58.200 0.012 0.000 1.014 193 S CB -0.186 63.022 63.200 0.013 0.000 0.836 193 S HN 0.485 nan 8.310 nan 0.000 0.466 194 Q N -1.323 118.445 119.800 -0.054 0.000 2.163 194 Q HA 0.066 4.406 4.340 -0.001 0.000 0.198 194 Q C 0.928 176.654 176.000 -0.457 0.000 0.954 194 Q CA 1.039 56.683 55.803 -0.265 0.000 0.851 194 Q CB 0.072 28.608 28.738 -0.336 0.000 0.928 194 Q HN 0.655 nan 8.270 nan 0.000 0.459 195 Y N -2.259 118.039 120.300 -0.004 0.000 2.471 195 Y HA 0.281 4.830 4.550 -0.001 0.000 0.249 195 Y C 1.898 177.849 175.900 0.085 0.000 1.116 195 Y CA -0.070 58.044 58.100 0.023 0.000 1.240 195 Y CB 0.450 38.899 38.460 -0.018 0.000 1.251 195 Y HN 0.092 nan 8.280 nan 0.000 0.527 196 G N 1.836 110.733 108.800 0.161 0.000 2.422 196 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 196 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 196 G C 1.640 176.602 174.900 0.103 0.000 1.146 196 G CA 1.089 46.261 45.100 0.120 0.000 0.769 196 G HN 0.318 nan 8.290 nan 0.000 0.547 197 K N 0.317 120.774 120.400 0.095 0.000 1.974 197 K HA -0.309 4.011 4.320 -0.001 0.000 0.232 197 K C 2.024 178.690 176.600 0.110 0.000 1.027 197 K CA 1.654 57.993 56.287 0.086 0.000 1.049 197 K CB -1.353 31.195 32.500 0.080 0.000 0.732 197 K HN 0.247 nan 8.250 nan 0.000 0.452 198 F N 2.188 122.145 119.950 0.012 0.000 2.104 198 F HA -0.319 4.207 4.527 -0.001 0.000 0.289 198 F C 2.336 178.149 175.800 0.021 0.000 1.115 198 F CA 2.325 60.339 58.000 0.024 0.000 1.273 198 F CB -0.703 38.329 39.000 0.053 0.000 0.933 198 F HN 0.144 nan 8.300 nan 0.000 0.517 199 L N -0.474 120.822 121.223 0.120 0.000 2.191 199 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 199 L C 2.041 178.834 176.870 -0.127 0.000 1.103 199 L CA 1.065 55.873 54.840 -0.054 0.000 0.769 199 L CB -1.149 41.005 42.059 0.159 0.000 0.908 199 L HN 0.714 nan 8.230 nan 0.000 0.438 200 G N -0.083 108.672 108.800 -0.075 0.000 2.157 200 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.248 200 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.248 200 G C 0.016 174.890 174.900 -0.043 0.000 0.979 200 G CA -0.178 44.879 45.100 -0.072 0.000 0.650 200 G HN 0.216 nan 8.290 nan 0.000 0.529 201 L N 0.047 121.255 121.223 -0.024 0.000 2.334 201 L HA 0.546 4.886 4.340 -0.001 0.000 0.276 201 L C 0.166 177.128 176.870 0.152 0.000 1.014 201 L CA -0.961 53.882 54.840 0.005 0.000 0.815 201 L CB 1.971 43.943 42.059 -0.146 0.000 1.268 201 L HN 0.196 nan 8.230 nan 0.000 0.428 202 N N -0.487 118.389 118.700 0.292 0.000 2.400 202 N HA 0.111 4.851 4.740 -0.001 0.000 0.288 202 N C 1.034 176.647 175.510 0.172 0.000 1.024 202 N CA -0.198 52.954 53.050 0.169 0.000 0.894 202 N CB 1.492 40.038 38.487 0.098 0.000 1.173 202 N HN 0.681 nan 8.380 nan 0.000 0.487 203 S N 3.003 118.763 115.700 0.100 0.000 2.387 203 S HA -0.266 4.203 4.470 -0.001 0.000 0.230 203 S C 1.643 176.246 174.600 0.005 0.000 1.035 203 S CA 1.434 59.671 58.200 0.062 0.000 1.014 203 S CB -0.504 62.719 63.200 0.039 0.000 0.836 203 S HN 0.734 nan 8.310 nan 0.000 0.466 204 N N 1.829 120.522 118.700 -0.012 0.000 2.182 204 N HA -0.199 4.540 4.740 -0.001 0.000 0.200 204 N C 1.604 177.031 175.510 -0.137 0.000 0.989 204 N CA 2.053 55.070 53.050 -0.054 0.000 0.907 204 N CB -0.270 38.186 38.487 -0.051 0.000 1.048 204 N HN 0.513 nan 8.380 nan 0.000 0.494 205 R N -0.598 119.751 120.500 -0.252 0.000 2.334 205 R HA 0.158 4.497 4.340 -0.001 0.000 0.216 205 R C -0.047 175.931 176.300 -0.538 0.000 0.905 205 R CA -0.068 55.705 56.100 -0.545 0.000 1.064 205 R CB 0.023 29.646 30.300 -1.128 0.000 1.046 205 R HN 0.136 nan 8.270 nan 0.000 0.508 206 V N 3.726 123.473 119.914 -0.277 0.000 2.432 206 V HA 0.274 4.394 4.120 -0.001 0.000 0.271 206 V C -2.469 173.532 176.094 -0.155 0.000 1.046 206 V CA -2.312 59.876 62.300 -0.186 0.000 0.945 206 V CB 1.044 32.860 31.823 -0.012 0.000 0.992 206 V HN -0.027 nan 8.190 nan 0.000 0.471 207 P HA 0.203 nan 4.420 nan 0.000 0.263 207 P C -0.082 177.319 177.300 0.168 0.000 1.195 207 P CA 0.236 63.247 63.100 -0.148 0.000 0.762 207 P CB 0.420 31.817 31.700 -0.505 0.000 0.799 208 A N 3.656 126.562 122.820 0.144 0.000 2.565 208 A HA 0.115 4.434 4.320 -0.001 0.000 0.237 208 A C 0.498 178.242 177.584 0.266 0.000 1.053 208 A CA 0.607 52.742 52.037 0.164 0.000 0.755 208 A CB -0.605 18.462 19.000 0.112 0.000 0.980 208 A HN 0.599 nan 8.150 nan 0.000 0.506 209 N N 0.799 119.596 118.700 0.162 0.000 2.454 209 N HA 0.281 5.021 4.740 -0.001 0.000 0.291 209 N C -0.834 174.694 175.510 0.031 0.000 1.079 209 N CA -0.562 52.538 53.050 0.084 0.000 0.893 209 N CB 1.321 39.679 38.487 -0.216 0.000 1.512 209 N HN 0.638 nan 8.380 nan 0.000 0.497 210 N N 2.241 120.973 118.700 0.053 0.000 2.351 210 N HA 0.224 4.963 4.740 -0.001 0.000 0.254 210 N C 0.763 176.273 175.510 -0.000 0.000 1.241 210 N CA -0.213 52.858 53.050 0.035 0.000 0.883 210 N CB 0.425 38.949 38.487 0.061 0.000 1.202 210 N HN 0.350 nan 8.380 nan 0.000 0.512 211 A N 0.073 122.864 122.820 -0.047 0.000 1.917 211 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 211 A C 2.014 179.484 177.584 -0.190 0.000 1.182 211 A CA 1.903 53.855 52.037 -0.141 0.000 0.633 211 A CB -0.815 18.031 19.000 -0.257 0.000 0.819 211 A HN 0.230 nan 8.150 nan 0.000 0.448 212 V N 0.397 120.233 119.914 -0.130 0.000 2.488 212 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 212 V C 1.900 177.995 176.094 0.003 0.000 1.046 212 V CA 2.412 64.665 62.300 -0.077 0.000 1.053 212 V CB -0.633 31.157 31.823 -0.055 0.000 0.679 212 V HN 0.605 nan 8.190 nan 0.000 0.458 213 D N -0.716 119.706 120.400 0.036 0.000 2.117 213 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 213 D C 2.173 178.490 176.300 0.028 0.000 0.987 213 D CA 1.221 55.257 54.000 0.061 0.000 0.829 213 D CB -0.251 40.590 40.800 0.068 0.000 0.961 213 D HN 0.479 nan 8.370 nan 0.000 0.460 214 Q N 0.809 120.611 119.800 0.003 0.000 2.135 214 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 214 Q C 2.352 178.319 176.000 -0.055 0.000 0.981 214 Q CA 0.740 56.537 55.803 -0.010 0.000 0.856 214 Q CB -0.338 28.404 28.738 0.008 0.000 0.902 214 Q HN 0.174 nan 8.270 nan 0.000 0.425 215 S N 1.149 116.787 115.700 -0.104 0.000 2.343 215 S HA -0.128 4.342 4.470 -0.001 0.000 0.219 215 S C 2.106 176.592 174.600 -0.189 0.000 1.033 215 S CA 1.153 59.258 58.200 -0.158 0.000 1.014 215 S CB -0.353 62.732 63.200 -0.192 0.000 0.915 215 S HN 0.545 nan 8.310 nan 0.000 0.435 216 A N 1.507 124.241 122.820 -0.143 0.000 1.892 216 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 216 A C 2.017 179.423 177.584 -0.297 0.000 1.188 216 A CA 2.166 54.088 52.037 -0.191 0.000 0.631 216 A CB -0.855 18.107 19.000 -0.063 0.000 0.822 216 A HN 0.482 nan 8.150 nan 0.000 0.447 217 E N 0.306 120.402 120.200 -0.173 0.000 2.070 217 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 217 E C 2.009 178.512 176.600 -0.162 0.000 1.004 217 E CA 2.034 58.339 56.400 -0.157 0.000 0.805 217 E CB -0.558 29.145 29.700 0.005 0.000 0.744 217 E HN 0.502 nan 8.360 nan 0.000 0.451 218 A N 0.121 122.868 122.820 -0.122 0.000 1.902 218 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 218 A C 2.375 179.888 177.584 -0.117 0.000 1.181 218 A CA 1.511 53.496 52.037 -0.086 0.000 0.623 218 A CB -0.708 18.254 19.000 -0.064 0.000 0.818 218 A HN 0.337 nan 8.150 nan 0.000 0.443 219 L N -0.794 120.308 121.223 -0.200 0.000 2.056 219 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 219 L C 3.100 179.883 176.870 -0.145 0.000 1.078 219 L CA 0.935 55.654 54.840 -0.201 0.000 0.749 219 L CB -0.602 41.268 42.059 -0.315 0.000 0.901 219 L HN 0.422 nan 8.230 nan 0.000 0.433 220 A N 0.307 122.962 122.820 -0.274 0.000 1.865 220 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 220 A C 2.362 179.952 177.584 0.010 0.000 1.191 220 A CA 1.918 53.797 52.037 -0.262 0.000 0.623 220 A CB -0.423 18.167 19.000 -0.684 0.000 0.826 220 A HN 0.316 nan 8.150 nan 0.000 0.444 221 K N -0.582 119.810 120.400 -0.013 0.000 2.097 221 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 221 K C 2.343 178.993 176.600 0.082 0.000 1.050 221 K CA 0.964 57.283 56.287 0.054 0.000 0.938 221 K CB -0.327 32.184 32.500 0.018 0.000 0.718 221 K HN 0.460 nan 8.250 nan 0.000 0.442 222 A N 0.951 123.809 122.820 0.064 0.000 1.883 222 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 222 A C 1.943 179.619 177.584 0.154 0.000 1.186 222 A CA 1.520 53.606 52.037 0.083 0.000 0.624 222 A CB -0.983 18.045 19.000 0.047 0.000 0.822 222 A HN 0.627 nan 8.150 nan 0.000 0.444 223 W N 0.582 121.864 121.300 -0.030 0.000 2.358 223 W HA -0.161 4.498 4.660 -0.001 0.000 0.303 223 W C 2.646 179.197 176.519 0.052 0.000 1.208 223 W CA 2.017 59.354 57.345 -0.013 0.000 1.274 223 W CB -0.319 29.109 29.460 -0.053 0.000 1.138 223 W HN 0.279 nan 8.180 nan 0.000 0.515 224 S N 0.185 116.056 115.700 0.285 0.000 2.382 224 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 224 S C 1.797 176.392 174.600 -0.008 0.000 1.027 224 S CA 1.676 59.939 58.200 0.105 0.000 0.991 224 S CB -0.474 62.862 63.200 0.226 0.000 0.823 224 S HN 0.290 nan 8.310 nan 0.000 0.469 225 E N -0.232 119.988 120.200 0.033 0.000 2.150 225 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 225 E C 1.608 178.198 176.600 -0.017 0.000 0.985 225 E CA 0.808 57.211 56.400 0.005 0.000 0.814 225 E CB -0.413 29.301 29.700 0.023 0.000 0.752 225 E HN 0.785 nan 8.360 nan 0.000 0.466 226 Y N 1.423 121.644 120.300 -0.132 0.000 2.314 226 Y HA -0.168 4.382 4.550 -0.001 0.000 0.293 226 Y C 0.862 176.634 175.900 -0.213 0.000 1.129 226 Y CA 1.580 59.590 58.100 -0.151 0.000 1.201 226 Y CB 0.181 38.547 38.460 -0.158 0.000 0.999 226 Y HN 0.054 nan 8.280 nan 0.000 0.541 227 N N 0.439 119.054 118.700 -0.142 0.000 2.869 227 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 227 N C -1.447 173.930 175.510 -0.221 0.000 1.104 227 N CA 0.794 53.706 53.050 -0.230 0.000 0.760 227 N CB -1.975 36.407 38.487 -0.174 0.000 1.108 227 N HN 0.398 nan 8.380 nan 0.000 0.555 228 N N 0.304 118.871 118.700 -0.223 0.000 2.558 228 N HA 0.439 5.179 4.740 -0.001 0.000 0.242 228 N C -1.955 173.335 175.510 -0.366 0.000 0.979 228 N CA -2.033 50.917 53.050 -0.167 0.000 0.931 228 N CB 1.331 39.843 38.487 0.042 0.000 1.122 228 N HN 0.014 nan 8.380 nan 0.000 0.508 229 P HA -0.078 nan 4.420 nan 0.000 0.218 229 P C 0.576 177.995 177.300 0.199 0.000 1.146 229 P CA 1.113 64.184 63.100 -0.048 0.000 0.813 229 P CB 0.375 32.083 31.700 0.014 0.000 0.778 230 R N -1.665 118.902 120.500 0.112 0.000 2.334 230 R HA 0.377 4.716 4.340 -0.001 0.000 0.216 230 R C 0.764 177.172 176.300 0.180 0.000 0.905 230 R CA -0.043 56.148 56.100 0.152 0.000 1.064 230 R CB -0.294 30.058 30.300 0.085 0.000 1.046 230 R HN 0.080 nan 8.270 nan 0.000 0.508 231 A N 1.505 124.449 122.820 0.206 0.000 2.340 231 A HA 0.663 4.982 4.320 -0.001 0.000 0.268 231 A C 0.080 177.916 177.584 0.421 0.000 1.100 231 A CA -0.236 51.919 52.037 0.195 0.000 0.803 231 A CB 0.648 19.642 19.000 -0.010 0.000 1.043 231 A HN 0.311 nan 8.150 nan 0.000 0.488 232 A N 1.469 124.411 122.820 0.202 0.000 2.269 232 A HA 0.742 5.062 4.320 -0.001 0.000 0.327 232 A C -0.212 177.426 177.584 0.090 0.000 1.112 232 A CA -0.629 51.480 52.037 0.119 0.000 0.865 232 A CB 0.467 19.491 19.000 0.040 0.000 1.227 232 A HN 0.744 nan 8.150 nan 0.000 0.498 233 I N 0.926 121.502 120.570 0.011 0.000 2.353 233 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 233 I C -0.770 175.334 176.117 -0.022 0.000 0.992 233 I CA -0.556 60.742 61.300 -0.004 0.000 1.268 233 I CB 1.484 39.461 38.000 -0.039 0.000 1.387 233 I HN 0.479 nan 8.210 nan 0.000 0.478 234 L N 8.994 130.193 121.223 -0.039 0.000 2.257 234 L HA 0.400 4.739 4.340 -0.001 0.000 0.290 234 L C -0.284 176.531 176.870 -0.092 0.000 1.044 234 L CA -0.335 54.461 54.840 -0.072 0.000 0.810 234 L CB 1.302 43.298 42.059 -0.105 0.000 1.193 234 L HN 0.410 nan 8.230 nan 0.000 0.425 235 V N 5.460 125.319 119.914 -0.093 0.000 2.394 235 V HA 0.620 4.739 4.120 -0.001 0.000 0.282 235 V C -0.519 175.441 176.094 -0.222 0.000 1.031 235 V CA -0.474 61.732 62.300 -0.156 0.000 0.881 235 V CB 1.574 33.333 31.823 -0.107 0.000 0.982 235 V HN 0.475 nan 8.190 nan 0.000 0.451 236 V N 6.309 126.040 119.914 -0.304 0.000 2.383 236 V HA 0.586 4.705 4.120 -0.001 0.000 0.275 236 V C 0.108 176.088 176.094 -0.190 0.000 1.036 236 V CA -0.174 61.970 62.300 -0.260 0.000 0.889 236 V CB 1.314 32.896 31.823 -0.402 0.000 0.985 236 V HN 0.838 nan 8.190 nan 0.000 0.459 237 V N 4.988 124.811 119.914 -0.151 0.000 3.007 237 V HA 0.439 4.559 4.120 -0.001 0.000 0.311 237 V C -0.406 175.615 176.094 -0.123 0.000 1.120 237 V CA -0.716 61.499 62.300 -0.140 0.000 0.980 237 V CB 2.635 34.369 31.823 -0.147 0.000 1.033 237 V HN 0.951 nan 8.190 nan 0.000 0.429 238 Q N 1.761 121.494 119.800 -0.112 0.000 2.260 238 Q HA 0.348 4.688 4.340 -0.001 0.000 0.242 238 Q C 0.881 176.818 176.000 -0.106 0.000 0.932 238 Q CA -0.589 55.141 55.803 -0.121 0.000 0.891 238 Q CB 1.709 30.380 28.738 -0.111 0.000 1.222 238 Q HN 0.565 nan 8.270 nan 0.000 0.453 239 V N 0.375 120.224 119.914 -0.107 0.000 2.392 239 V HA -0.229 3.891 4.120 -0.001 0.000 0.249 239 V C 0.561 176.613 176.094 -0.069 0.000 1.059 239 V CA 1.773 64.023 62.300 -0.084 0.000 1.051 239 V CB -0.350 31.424 31.823 -0.082 0.000 0.658 239 V HN 0.715 nan 8.190 nan 0.000 0.455 240 E N -0.121 120.036 120.200 -0.073 0.000 2.129 240 E HA 0.454 4.804 4.350 -0.001 0.000 0.268 240 E C -0.677 175.885 176.600 -0.063 0.000 0.900 240 E CA -0.270 56.094 56.400 -0.060 0.000 0.755 240 E CB 1.298 30.962 29.700 -0.060 0.000 1.117 240 E HN 0.218 nan 8.360 nan 0.000 0.410 241 E N 3.086 123.252 120.200 -0.057 0.000 2.460 241 E HA 0.261 4.611 4.350 -0.001 0.000 0.249 241 E C -0.245 176.326 176.600 -0.049 0.000 0.962 241 E CA -0.137 56.228 56.400 -0.059 0.000 0.787 241 E CB 0.420 30.071 29.700 -0.081 0.000 1.341 241 E HN 0.461 nan 8.360 nan 0.000 0.407 242 R N 1.856 122.345 120.500 -0.017 0.000 2.193 242 R HA 0.106 4.445 4.340 -0.001 0.000 0.213 242 R C 0.708 177.062 176.300 0.090 0.000 1.055 242 R CA 0.484 56.604 56.100 0.033 0.000 0.995 242 R CB 0.129 30.447 30.300 0.031 0.000 0.893 242 R HN 0.156 nan 8.270 nan 0.000 0.459 243 N N 1.185 119.933 118.700 0.079 0.000 2.484 243 N HA -0.013 4.726 4.740 -0.001 0.000 0.245 243 N C 1.102 176.606 175.510 -0.010 0.000 1.184 243 N CA 0.011 53.137 53.050 0.127 0.000 0.884 243 N CB 0.116 38.705 38.487 0.169 0.000 1.182 243 N HN 0.262 nan 8.380 nan 0.000 0.493 244 M N -2.288 117.194 119.600 -0.197 0.000 2.374 244 M HA -0.063 4.417 4.480 -0.001 0.000 0.264 244 M C 0.842 176.977 176.300 -0.276 0.000 1.067 244 M CA 1.199 56.325 55.300 -0.291 0.000 1.103 244 M CB -0.481 31.930 32.600 -0.315 0.000 1.402 244 M HN 0.034 nan 8.290 nan 0.000 0.444 245 Y N 1.408 121.827 120.300 0.197 0.000 2.242 245 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 245 Y C 2.629 178.642 175.900 0.187 0.000 1.137 245 Y CA 1.783 60.012 58.100 0.215 0.000 1.181 245 Y CB -0.525 38.025 38.460 0.150 0.000 0.989 245 Y HN 0.394 nan 8.280 nan 0.000 0.527 246 E N 0.658 120.988 120.200 0.217 0.000 2.070 246 E HA -0.319 4.031 4.350 -0.001 0.000 0.197 246 E C 1.944 178.622 176.600 0.130 0.000 1.004 246 E CA 2.188 58.684 56.400 0.159 0.000 0.805 246 E CB -0.030 29.764 29.700 0.156 0.000 0.744 246 E HN 0.631 nan 8.360 nan 0.000 0.451 247 Q N -0.896 118.909 119.800 0.008 0.000 2.049 247 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 247 Q C 2.242 178.176 176.000 -0.111 0.000 0.971 247 Q CA 1.131 56.882 55.803 -0.087 0.000 0.833 247 Q CB -0.330 28.252 28.738 -0.260 0.000 0.896 247 Q HN 0.435 nan 8.270 nan 0.000 0.434 248 H N -0.453 118.652 119.070 0.057 0.000 2.457 248 H HA -0.162 4.394 4.556 -0.001 0.000 0.297 248 H C 1.696 177.095 175.328 0.118 0.000 1.092 248 H CA 1.437 57.529 56.048 0.072 0.000 1.309 248 H CB -0.201 29.607 29.762 0.075 0.000 1.382 248 H HN 0.364 nan 8.280 nan 0.000 0.535 249 Y N 0.808 121.193 120.300 0.142 0.000 2.286 249 Y HA -0.065 4.484 4.550 -0.001 0.000 0.293 249 Y C 2.475 178.406 175.900 0.052 0.000 1.124 249 Y CA 0.684 58.844 58.100 0.100 0.000 1.178 249 Y CB -0.320 38.196 38.460 0.092 0.000 1.010 249 Y HN -0.021 nan 8.280 nan 0.000 0.536 250 I N -0.960 119.760 120.570 0.251 0.000 2.315 250 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 250 I C 2.418 178.553 176.117 0.030 0.000 1.117 250 I CA 1.482 62.863 61.300 0.135 0.000 1.404 250 I CB -0.380 37.695 38.000 0.126 0.000 1.071 250 I HN 0.088 nan 8.210 nan 0.000 0.419 251 S N 0.367 116.085 115.700 0.030 0.000 2.402 251 S HA -0.114 4.355 4.470 -0.001 0.000 0.229 251 S C 2.186 176.766 174.600 -0.034 0.000 1.021 251 S CA 1.185 59.383 58.200 -0.004 0.000 0.974 251 S CB -0.207 63.006 63.200 0.022 0.000 0.800 251 S HN 0.538 nan 8.310 nan 0.000 0.484 252 A N 1.395 124.184 122.820 -0.052 0.000 1.898 252 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 252 A C 2.049 179.538 177.584 -0.159 0.000 1.181 252 A CA 0.975 52.941 52.037 -0.118 0.000 0.620 252 A CB -0.615 18.277 19.000 -0.179 0.000 0.819 252 A HN 0.457 nan 8.150 nan 0.000 0.442 253 L N -0.622 120.497 121.223 -0.173 0.000 2.017 253 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 253 L C 2.595 179.464 176.870 -0.002 0.000 1.073 253 L CA 1.058 55.835 54.840 -0.104 0.000 0.745 253 L CB -0.679 41.366 42.059 -0.023 0.000 0.894 253 L HN 0.361 nan 8.230 nan 0.000 0.432 254 L N -0.405 120.808 121.223 -0.017 0.000 2.012 254 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 254 L C 2.922 179.737 176.870 -0.091 0.000 1.073 254 L CA 1.506 56.315 54.840 -0.052 0.000 0.748 254 L CB -0.494 41.480 42.059 -0.141 0.000 0.891 254 L HN 0.285 nan 8.230 nan 0.000 0.431 255 R N -0.203 120.240 120.500 -0.095 0.000 2.057 255 R HA -0.126 4.214 4.340 -0.001 0.000 0.229 255 R C 2.205 178.453 176.300 -0.086 0.000 1.136 255 R CA 1.334 57.386 56.100 -0.080 0.000 0.952 255 R CB 0.055 30.323 30.300 -0.054 0.000 0.848 255 R HN 0.336 nan 8.270 nan 0.000 0.430 256 E N 0.459 120.587 120.200 -0.121 0.000 2.086 256 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 256 E C 1.763 178.175 176.600 -0.313 0.000 0.975 256 E CA 0.865 57.176 56.400 -0.147 0.000 0.813 256 E CB -0.088 29.535 29.700 -0.128 0.000 0.768 256 E HN 0.328 nan 8.360 nan 0.000 0.457 257 K N 0.178 120.382 120.400 -0.327 0.000 2.137 257 K HA -0.049 4.270 4.320 -0.001 0.000 0.202 257 K C 1.661 177.836 176.600 -0.709 0.000 1.052 257 K CA 0.810 56.801 56.287 -0.495 0.000 0.961 257 K CB 0.218 32.438 32.500 -0.468 0.000 0.741 257 K HN 0.155 nan 8.250 nan 0.000 0.452 258 H N -1.188 117.646 119.070 -0.395 0.000 2.705 258 H HA 0.090 4.645 4.556 -0.001 0.000 0.269 258 H C -0.413 174.705 175.328 -0.350 0.000 0.998 258 H CA 0.121 55.965 56.048 -0.339 0.000 1.193 258 H CB 0.548 30.158 29.762 -0.254 0.000 1.485 258 H HN 0.281 nan 8.280 nan 0.000 0.521 259 H N -0.288 118.722 119.070 -0.100 0.000 2.756 259 H HA -0.123 4.433 4.556 -0.001 0.000 0.315 259 H C -0.090 175.070 175.328 -0.281 0.000 1.210 259 H CA 0.695 56.659 56.048 -0.141 0.000 1.150 259 H CB -2.421 27.288 29.762 -0.087 0.000 1.463 259 H HN 0.380 nan 8.280 nan 0.000 0.427 260 I N 0.677 121.079 120.570 -0.280 0.000 2.545 260 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 260 I C 0.755 176.688 176.117 -0.306 0.000 1.040 260 I CA -0.740 60.231 61.300 -0.548 0.000 1.068 260 I CB 2.133 39.610 38.000 -0.871 0.000 1.251 260 I HN -0.042 nan 8.210 nan 0.000 0.424 261 R N 3.055 123.409 120.500 -0.245 0.000 2.573 261 R HA 0.706 5.046 4.340 -0.001 0.000 0.272 261 R C -0.633 175.607 176.300 -0.100 0.000 1.009 261 R CA -0.567 55.465 56.100 -0.113 0.000 1.059 261 R CB 1.927 32.199 30.300 -0.045 0.000 1.112 261 R HN 0.783 nan 8.270 nan 0.000 0.517 262 S N 0.806 116.471 115.700 -0.057 0.000 2.556 262 S HA 0.649 5.118 4.470 -0.001 0.000 0.271 262 S C -0.530 174.057 174.600 -0.022 0.000 1.135 262 S CA -1.036 57.140 58.200 -0.041 0.000 0.858 262 S CB 1.291 64.465 63.200 -0.044 0.000 1.114 262 S HN 0.622 nan 8.310 nan 0.000 0.468 263 I N -1.079 119.476 120.570 -0.025 0.000 2.892 263 I HA 0.798 4.968 4.170 -0.001 0.000 0.306 263 I C -0.557 175.534 176.117 -0.044 0.000 1.078 263 I CA -1.390 59.896 61.300 -0.023 0.000 1.032 263 I CB 2.160 40.148 38.000 -0.021 0.000 1.229 263 I HN 0.880 nan 8.210 nan 0.000 0.435 264 R N 2.751 123.225 120.500 -0.044 0.000 2.589 264 R HA 0.759 5.098 4.340 -0.001 0.000 0.293 264 R C -1.275 174.985 176.300 -0.067 0.000 0.963 264 R CA -0.993 55.061 56.100 -0.076 0.000 0.905 264 R CB 1.808 32.053 30.300 -0.093 0.000 1.144 264 R HN 0.558 nan 8.270 nan 0.000 0.459 265 K N 1.480 121.827 120.400 -0.088 0.000 2.562 265 K HA 0.235 4.554 4.320 -0.001 0.000 0.267 265 K C -0.740 175.803 176.600 -0.095 0.000 0.938 265 K CA -0.634 55.606 56.287 -0.077 0.000 0.840 265 K CB 2.466 34.924 32.500 -0.070 0.000 1.390 265 K HN 0.937 nan 8.250 nan 0.000 0.428 266 T N -1.446 113.056 114.554 -0.088 0.000 2.849 266 T HA 0.338 4.687 4.350 -0.001 0.000 0.284 266 T C 1.772 176.410 174.700 -0.104 0.000 1.004 266 T CA -0.679 61.357 62.100 -0.106 0.000 1.021 266 T CB 0.619 69.426 68.868 -0.102 0.000 1.013 266 T HN 0.464 nan 8.240 nan 0.000 0.527 267 L N 0.547 121.689 121.223 -0.136 0.000 2.042 267 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 267 L C 3.242 180.059 176.870 -0.087 0.000 1.076 267 L CA 1.888 56.654 54.840 -0.124 0.000 0.749 267 L CB -0.857 41.062 42.059 -0.234 0.000 0.893 267 L HN 0.955 nan 8.230 nan 0.000 0.432 268 T N -0.833 113.663 114.554 -0.097 0.000 2.788 268 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 268 T C 1.623 176.300 174.700 -0.038 0.000 1.044 268 T CA 1.425 63.491 62.100 -0.057 0.000 1.139 268 T CB -0.131 68.703 68.868 -0.056 0.000 0.867 268 T HN 0.413 nan 8.240 nan 0.000 0.454 269 E N 0.098 120.270 120.200 -0.047 0.000 2.209 269 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 269 E C 1.977 178.562 176.600 -0.026 0.000 0.993 269 E CA 1.013 57.393 56.400 -0.034 0.000 0.819 269 E CB -0.151 29.525 29.700 -0.040 0.000 0.745 269 E HN 0.564 nan 8.360 nan 0.000 0.477 270 I N 0.832 121.385 120.570 -0.028 0.000 2.339 270 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 270 I C 2.273 178.393 176.117 0.005 0.000 1.096 270 I CA 1.005 62.295 61.300 -0.015 0.000 1.408 270 I CB -0.072 37.916 38.000 -0.021 0.000 1.092 270 I HN -0.001 nan 8.210 nan 0.000 0.423 271 D N 0.783 121.190 120.400 0.012 0.000 2.133 271 D HA -0.268 4.371 4.640 -0.001 0.000 0.195 271 D C 2.149 178.461 176.300 0.020 0.000 0.997 271 D CA 1.844 55.860 54.000 0.027 0.000 0.840 271 D CB 0.068 40.889 40.800 0.034 0.000 0.947 271 D HN 0.341 nan 8.370 nan 0.000 0.452 272 Q N -0.688 119.117 119.800 0.008 0.000 2.137 272 Q HA 0.043 4.382 4.340 -0.001 0.000 0.198 272 Q C 1.669 177.673 176.000 0.006 0.000 0.960 272 Q CA 0.973 56.781 55.803 0.007 0.000 0.847 272 Q CB 0.200 28.938 28.738 0.000 0.000 0.915 272 Q HN 0.397 nan 8.270 nan 0.000 0.448 273 E N -0.557 119.645 120.200 0.002 0.000 2.498 273 E HA 0.169 4.519 4.350 -0.001 0.000 0.203 273 E C 0.125 176.728 176.600 0.004 0.000 1.013 273 E CA -0.153 56.248 56.400 0.001 0.000 0.927 273 E CB 1.143 30.839 29.700 -0.006 0.000 1.012 273 E HN 0.191 nan 8.360 nan 0.000 0.482 274 G N 1.418 110.223 108.800 0.008 0.000 2.600 274 G HA2 0.638 4.597 3.960 -0.001 0.000 0.303 274 G HA3 0.638 4.597 3.960 -0.001 0.000 0.303 274 G C -0.987 173.924 174.900 0.020 0.000 1.253 274 G CA -0.538 44.569 45.100 0.011 0.000 0.974 274 G HN 0.042 nan 8.290 nan 0.000 0.483 275 K N -1.351 119.062 120.400 0.022 0.000 2.711 275 K HA 0.406 4.726 4.320 -0.001 0.000 0.294 275 K C -1.660 174.957 176.600 0.029 0.000 1.037 275 K CA -0.970 55.333 56.287 0.026 0.000 0.858 275 K CB 0.989 33.502 32.500 0.023 0.000 1.521 275 K HN 0.363 nan 8.250 nan 0.000 0.386 276 I N 2.453 123.042 120.570 0.032 0.000 2.359 276 I HA 0.272 4.442 4.170 -0.001 0.000 0.294 276 I C 0.082 176.217 176.117 0.030 0.000 0.987 276 I CA -1.128 60.193 61.300 0.035 0.000 1.225 276 I CB 1.022 39.045 38.000 0.039 0.000 1.366 276 I HN 0.355 nan 8.210 nan 0.000 0.466 277 L N 7.155 128.397 121.223 0.032 0.000 2.456 277 L HA 0.251 4.590 4.340 -0.001 0.000 0.257 277 L C -1.356 175.530 176.870 0.027 0.000 1.162 277 L CA -1.449 53.407 54.840 0.028 0.000 0.808 277 L CB 0.346 42.423 42.059 0.030 0.000 1.136 277 L HN 0.340 nan 8.230 nan 0.000 0.466 278 P HA -0.170 nan 4.420 nan 0.000 0.218 278 P C 0.568 177.879 177.300 0.018 0.000 1.148 278 P CA 1.100 64.210 63.100 0.018 0.000 0.822 278 P CB 0.042 31.750 31.700 0.014 0.000 0.784 279 D N -2.257 118.154 120.400 0.020 0.000 2.340 279 D HA 0.094 4.734 4.640 -0.001 0.000 0.220 279 D C 1.411 177.727 176.300 0.028 0.000 1.039 279 D CA 0.661 54.672 54.000 0.018 0.000 0.866 279 D CB -0.636 40.172 40.800 0.013 0.000 0.913 279 D HN 0.230 nan 8.370 nan 0.000 0.523 280 G N -0.222 108.600 108.800 0.037 0.000 2.201 280 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.212 280 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.212 280 G C 0.432 175.374 174.900 0.069 0.000 0.994 280 G CA 0.206 45.335 45.100 0.048 0.000 0.644 280 G HN 0.709 nan 8.290 nan 0.000 0.508 281 T N 1.032 115.631 114.554 0.074 0.000 2.916 281 T HA 0.459 4.809 4.350 -0.001 0.000 0.303 281 T C 0.658 175.392 174.700 0.058 0.000 1.025 281 T CA -0.017 62.139 62.100 0.094 0.000 1.142 281 T CB 0.767 69.701 68.868 0.110 0.000 0.947 281 T HN 1.024 nan 8.240 nan 0.000 0.544 282 L N 4.777 126.026 121.223 0.043 0.000 2.416 282 L HA 0.478 4.818 4.340 -0.001 0.000 0.272 282 L C 0.231 177.107 176.870 0.010 0.000 1.161 282 L CA 0.746 55.599 54.840 0.021 0.000 0.845 282 L CB 1.084 43.145 42.059 0.002 0.000 1.119 282 L HN 0.773 nan 8.230 nan 0.000 0.464 283 S N 4.426 120.134 115.700 0.012 0.000 2.707 283 S HA 0.721 5.191 4.470 -0.001 0.000 0.303 283 S C -1.179 173.423 174.600 0.004 0.000 1.132 283 S CA -0.642 57.563 58.200 0.008 0.000 1.046 283 S CB 0.801 64.010 63.200 0.015 0.000 1.004 283 S HN 0.425 nan 8.310 nan 0.000 0.483 284 V N 4.394 124.306 119.914 -0.003 0.000 2.495 284 V HA 0.467 4.586 4.120 -0.001 0.000 0.298 284 V C 0.094 176.184 176.094 -0.006 0.000 1.031 284 V CA -0.656 61.639 62.300 -0.007 0.000 0.871 284 V CB 1.391 33.202 31.823 -0.020 0.000 0.988 284 V HN 1.050 nan 8.190 nan 0.000 0.432 285 D N 3.999 124.396 120.400 -0.004 0.000 2.697 285 D HA -0.183 4.457 4.640 -0.001 0.000 0.235 285 D C 1.351 177.652 176.300 0.002 0.000 1.167 285 D CA 1.750 55.749 54.000 -0.003 0.000 0.656 285 D CB -1.029 39.767 40.800 -0.007 0.000 1.025 285 D HN 1.540 nan 8.370 nan 0.000 0.419 286 G N 0.081 108.884 108.800 0.005 0.000 2.200 286 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.267 286 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.267 286 G C 0.278 175.184 174.900 0.011 0.000 0.993 286 G CA 0.939 46.044 45.100 0.008 0.000 0.701 286 G HN 0.634 nan 8.290 nan 0.000 0.524 287 Q N -0.186 119.620 119.800 0.010 0.000 2.282 287 Q HA 0.709 5.049 4.340 -0.001 0.000 0.260 287 Q C 0.370 176.377 176.000 0.013 0.000 0.964 287 Q CA 0.101 55.913 55.803 0.015 0.000 0.880 287 Q CB 1.531 30.276 28.738 0.012 0.000 1.286 287 Q HN 0.683 nan 8.270 nan 0.000 0.445 288 A N 3.498 126.331 122.820 0.021 0.000 2.388 288 A HA 0.519 4.838 4.320 -0.001 0.000 0.257 288 A C -0.727 176.856 177.584 -0.002 0.000 1.095 288 A CA -0.202 51.843 52.037 0.014 0.000 0.791 288 A CB 0.420 19.436 19.000 0.026 0.000 1.029 288 A HN 0.628 nan 8.150 nan 0.000 0.489 289 I N 2.176 122.720 120.570 -0.043 0.000 2.498 289 I HA 0.261 4.430 4.170 -0.001 0.000 0.290 289 I C 1.018 177.009 176.117 -0.210 0.000 1.032 289 I CA -0.018 61.236 61.300 -0.077 0.000 1.073 289 I CB 1.836 39.797 38.000 -0.064 0.000 1.251 289 I HN 0.823 nan 8.210 nan 0.000 0.426 290 S N 4.331 119.849 115.700 -0.305 0.000 2.539 290 S HA 0.258 4.727 4.470 -0.001 0.000 0.226 290 S C 0.293 174.599 174.600 -0.491 0.000 1.054 290 S CA -0.098 57.608 58.200 -0.824 0.000 0.910 290 S CB 0.519 63.103 63.200 -1.027 0.000 0.818 290 S HN 0.293 nan 8.310 nan 0.000 0.490 291 V N 2.564 122.368 119.914 -0.185 0.000 2.444 291 V HA 0.554 4.674 4.120 -0.001 0.000 0.294 291 V C -0.851 175.206 176.094 -0.060 0.000 1.022 291 V CA -0.749 61.509 62.300 -0.069 0.000 0.850 291 V CB 1.670 33.495 31.823 0.002 0.000 0.992 291 V HN 0.245 nan 8.190 nan 0.000 0.426 292 V N 5.570 125.444 119.914 -0.068 0.000 2.328 292 V HA 0.318 4.438 4.120 -0.001 0.000 0.278 292 V C -0.816 175.191 176.094 -0.145 0.000 1.021 292 V CA -0.620 61.577 62.300 -0.173 0.000 0.838 292 V CB 1.186 32.854 31.823 -0.258 0.000 0.999 292 V HN 0.770 nan 8.190 nan 0.000 0.447 293 Y N 6.578 126.701 120.300 -0.295 0.000 2.491 293 Y HA 0.559 5.108 4.550 -0.001 0.000 0.334 293 Y C -0.576 175.193 175.900 -0.219 0.000 0.969 293 Y CA -2.267 55.729 58.100 -0.173 0.000 1.241 293 Y CB 0.545 38.940 38.460 -0.109 0.000 1.105 293 Y HN 0.514 nan 8.280 nan 0.000 0.503 294 F N 6.152 126.070 119.950 -0.053 0.000 2.506 294 F HA 0.321 4.847 4.527 -0.001 0.000 0.371 294 F C 1.098 176.687 175.800 -0.352 0.000 1.078 294 F CA 0.179 58.087 58.000 -0.153 0.000 1.195 294 F CB 0.743 39.728 39.000 -0.025 0.000 1.099 294 F HN 0.367 nan 8.300 nan 0.000 0.548 295 R N 2.462 122.838 120.500 -0.206 0.000 2.596 295 R HA 0.556 4.896 4.340 -0.001 0.000 0.369 295 R C -0.550 175.758 176.300 0.013 0.000 1.042 295 R CA -0.190 55.787 56.100 -0.205 0.000 1.120 295 R CB 0.522 30.609 30.300 -0.355 0.000 1.353 295 R HN 0.616 nan 8.270 nan 0.000 0.564 296 A N -2.193 120.704 122.820 0.128 0.000 2.599 296 A HA 0.599 4.919 4.320 -0.001 0.000 0.290 296 A C 0.171 177.854 177.584 0.165 0.000 1.101 296 A CA -0.123 51.974 52.037 0.100 0.000 0.674 296 A CB 0.956 19.927 19.000 -0.048 0.000 1.277 296 A HN 0.182 nan 8.150 nan 0.000 0.419 297 G N -1.388 107.380 108.800 -0.053 0.000 2.134 297 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.209 297 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.209 297 G C 0.245 175.341 174.900 0.327 0.000 0.993 297 G CA 1.068 46.167 45.100 -0.001 0.000 0.669 297 G HN 2.197 nan 8.290 nan 0.000 0.519 298 Y N -0.594 119.828 120.300 0.203 0.000 2.458 298 Y HA 0.634 5.183 4.550 -0.001 0.000 0.256 298 Y C 0.851 176.906 175.900 0.259 0.000 1.159 298 Y CA 0.119 58.377 58.100 0.264 0.000 1.261 298 Y CB 0.200 38.667 38.460 0.013 0.000 1.119 298 Y HN 0.340 nan 8.280 nan 0.000 0.524 299 T N 1.190 115.422 114.554 -0.536 0.000 2.863 299 T HA 0.361 4.710 4.350 -0.001 0.000 0.285 299 T C -2.178 172.077 174.700 -0.741 0.000 1.009 299 T CA -2.392 59.318 62.100 -0.650 0.000 0.989 299 T CB 1.591 70.068 68.868 -0.652 0.000 1.004 299 T HN -0.211 nan 8.240 nan 0.000 0.455 300 P HA -0.103 nan 4.420 nan 0.000 0.218 300 P C 0.937 178.119 177.300 -0.197 0.000 1.146 300 P CA 1.250 63.958 63.100 -0.654 0.000 0.813 300 P CB 0.072 31.522 31.700 -0.416 0.000 0.778 301 K N -0.861 119.388 120.400 -0.253 0.000 2.362 301 K HA -0.098 4.222 4.320 -0.001 0.000 0.200 301 K C 0.999 177.480 176.600 -0.199 0.000 1.046 301 K CA 0.937 57.117 56.287 -0.178 0.000 0.952 301 K CB -0.468 31.927 32.500 -0.175 0.000 0.753 301 K HN 0.183 nan 8.250 nan 0.000 0.466 302 D N -0.010 120.229 120.400 -0.270 0.000 2.347 302 D HA -0.042 4.598 4.640 -0.001 0.000 0.215 302 D C -0.258 175.662 176.300 -0.634 0.000 0.976 302 D CA 0.807 54.537 54.000 -0.450 0.000 0.884 302 D CB 0.148 40.597 40.800 -0.585 0.000 0.915 302 D HN 0.268 nan 8.370 nan 0.000 0.526 303 Y N 0.110 120.240 120.300 -0.283 0.000 2.747 303 Y HA 0.255 4.805 4.550 -0.001 0.000 0.362 303 Y C -1.533 174.290 175.900 -0.129 0.000 1.026 303 Y CA -1.662 56.234 58.100 -0.340 0.000 1.135 303 Y CB 1.338 39.371 38.460 -0.712 0.000 1.175 303 Y HN -0.104 nan 8.280 nan 0.000 0.643 304 P HA -0.035 nan 4.420 nan 0.000 0.233 304 P C 0.273 177.623 177.300 0.083 0.000 1.167 304 P CA 0.929 64.049 63.100 0.033 0.000 0.770 304 P CB 0.639 32.329 31.700 -0.016 0.000 0.837 305 S N -2.199 113.565 115.700 0.107 0.000 2.757 305 S HA 0.333 4.803 4.470 -0.001 0.000 0.285 305 S C 0.611 175.357 174.600 0.244 0.000 1.196 305 S CA -0.666 57.622 58.200 0.146 0.000 0.856 305 S CB 0.995 64.245 63.200 0.083 0.000 1.212 305 S HN -0.290 nan 8.310 nan 0.000 0.516 306 E N 0.841 121.176 120.200 0.224 0.000 2.318 306 E HA 0.079 4.429 4.350 -0.001 0.000 0.193 306 E C 1.864 178.594 176.600 0.216 0.000 0.998 306 E CA 0.740 57.306 56.400 0.276 0.000 0.859 306 E CB -0.344 29.464 29.700 0.179 0.000 0.812 306 E HN 0.503 nan 8.360 nan 0.000 0.492 307 S N 1.506 117.283 115.700 0.129 0.000 2.380 307 S HA -0.263 4.206 4.470 -0.001 0.000 0.229 307 S C 1.721 176.369 174.600 0.081 0.000 1.050 307 S CA 1.973 60.223 58.200 0.083 0.000 1.100 307 S CB -0.003 63.218 63.200 0.035 0.000 0.984 307 S HN 0.187 nan 8.310 nan 0.000 0.434 308 E N -0.425 119.790 120.200 0.025 0.000 2.204 308 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 308 E C 1.675 178.329 176.600 0.091 0.000 0.989 308 E CA 1.035 57.390 56.400 -0.074 0.000 0.824 308 E CB -0.231 29.275 29.700 -0.324 0.000 0.756 308 E HN 0.727 nan 8.360 nan 0.000 0.477 309 W N 0.728 122.202 121.300 0.290 0.000 2.409 309 W HA -0.040 4.620 4.660 -0.001 0.000 0.299 309 W C 2.322 178.926 176.519 0.142 0.000 1.203 309 W CA 0.336 57.825 57.345 0.240 0.000 1.298 309 W CB 0.026 29.572 29.460 0.144 0.000 1.127 309 W HN -0.041 nan 8.180 nan 0.000 0.528 310 R N 0.290 120.986 120.500 0.326 0.000 2.097 310 R HA -0.208 4.131 4.340 -0.001 0.000 0.236 310 R C 2.362 178.767 176.300 0.174 0.000 1.135 310 R CA 1.772 57.994 56.100 0.203 0.000 0.934 310 R CB -1.181 29.204 30.300 0.142 0.000 0.846 310 R HN 0.172 nan 8.270 nan 0.000 0.431 311 A N 1.241 124.150 122.820 0.149 0.000 1.892 311 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 311 A C 2.172 179.860 177.584 0.174 0.000 1.188 311 A CA 1.967 54.075 52.037 0.119 0.000 0.631 311 A CB -0.513 18.527 19.000 0.067 0.000 0.822 311 A HN 0.184 nan 8.150 nan 0.000 0.447 312 R N -0.786 119.860 120.500 0.243 0.000 2.073 312 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 312 R C 1.957 178.422 176.300 0.274 0.000 1.134 312 R CA 1.692 57.982 56.100 0.317 0.000 0.952 312 R CB -0.758 29.794 30.300 0.420 0.000 0.850 312 R HN 0.444 nan 8.270 nan 0.000 0.433 313 L N 0.247 121.620 121.223 0.249 0.000 2.046 313 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 313 L C 1.992 178.947 176.870 0.141 0.000 1.077 313 L CA 1.638 56.583 54.840 0.175 0.000 0.747 313 L CB -0.916 41.230 42.059 0.146 0.000 0.896 313 L HN 0.369 nan 8.230 nan 0.000 0.432 314 L N -0.583 120.721 121.223 0.134 0.000 1.989 314 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 314 L C 2.389 179.323 176.870 0.106 0.000 1.071 314 L CA 2.295 57.196 54.840 0.103 0.000 0.749 314 L CB -0.443 41.670 42.059 0.089 0.000 0.890 314 L HN 0.328 nan 8.230 nan 0.000 0.431 315 M N -1.189 118.489 119.600 0.130 0.000 2.175 315 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 315 M C 2.181 178.571 176.300 0.150 0.000 1.063 315 M CA 1.597 56.976 55.300 0.131 0.000 1.119 315 M CB -0.463 32.227 32.600 0.149 0.000 1.377 315 M HN 0.257 nan 8.290 nan 0.000 0.415 316 E N 1.075 121.379 120.200 0.172 0.000 2.051 316 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 316 E C 1.917 178.585 176.600 0.113 0.000 0.991 316 E CA 1.618 58.111 56.400 0.154 0.000 0.799 316 E CB -0.121 29.669 29.700 0.150 0.000 0.748 316 E HN 0.501 nan 8.360 nan 0.000 0.449 317 Q N -0.156 119.702 119.800 0.096 0.000 2.291 317 Q HA -0.029 4.311 4.340 -0.001 0.000 0.206 317 Q C 0.936 176.979 176.000 0.072 0.000 0.976 317 Q CA 0.494 56.341 55.803 0.073 0.000 0.875 317 Q CB -0.064 28.711 28.738 0.062 0.000 0.927 317 Q HN 0.038 nan 8.270 nan 0.000 0.450 318 S N -0.424 115.324 115.700 0.080 0.000 2.608 318 S HA 0.076 4.545 4.470 -0.001 0.000 0.261 318 S C 0.951 175.605 174.600 0.090 0.000 1.314 318 S CA -0.447 57.799 58.200 0.077 0.000 0.992 318 S CB 1.016 64.259 63.200 0.072 0.000 0.935 318 S HN 0.147 nan 8.310 nan 0.000 0.564 319 S N 1.371 117.133 115.700 0.104 0.000 2.603 319 S HA 0.220 4.689 4.470 -0.001 0.000 0.220 319 S C 0.652 175.391 174.600 0.231 0.000 0.967 319 S CA 0.131 58.420 58.200 0.148 0.000 0.920 319 S CB -0.306 62.981 63.200 0.145 0.000 0.773 319 S HN 0.793 nan 8.310 nan 0.000 0.529 320 A N 1.927 124.828 122.820 0.135 0.000 2.483 320 A HA 0.297 4.617 4.320 -0.001 0.000 0.238 320 A C 0.262 177.900 177.584 0.091 0.000 1.070 320 A CA -0.193 51.869 52.037 0.041 0.000 0.770 320 A CB -0.063 18.923 19.000 -0.023 0.000 1.008 320 A HN 0.222 nan 8.150 nan 0.000 0.497 321 I N 2.202 122.811 120.570 0.066 0.000 2.587 321 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 321 I C 0.354 176.508 176.117 0.063 0.000 1.134 321 I CA 0.177 61.527 61.300 0.085 0.000 1.410 321 I CB -0.041 38.006 38.000 0.078 0.000 1.392 321 I HN 0.446 nan 8.210 nan 0.000 0.545 322 K N 4.969 125.423 120.400 0.089 0.000 2.205 322 K HA 0.208 4.527 4.320 -0.001 0.000 0.279 322 K C -0.385 176.288 176.600 0.122 0.000 1.027 322 K CA -0.153 56.226 56.287 0.154 0.000 0.932 322 K CB 0.793 33.444 32.500 0.251 0.000 1.032 322 K HN 0.605 nan 8.250 nan 0.000 0.466 323 C N 7.166 126.581 119.300 0.192 0.000 2.170 323 C HA 0.500 4.960 4.460 -0.001 0.000 0.339 323 C C -2.343 172.858 174.990 0.351 0.000 1.056 323 C CA -1.781 57.357 59.018 0.201 0.000 1.535 323 C CB -0.721 27.145 27.740 0.210 0.000 1.785 323 C HN 0.660 nan 8.230 nan 0.000 0.440 324 P HA 0.399 nan 4.420 nan 0.000 0.292 324 P C -0.034 177.268 177.300 0.003 0.000 1.304 324 P CA 0.024 63.111 63.100 -0.022 0.000 0.848 324 P CB 1.149 32.867 31.700 0.030 0.000 1.260 325 T N -1.738 112.732 114.554 -0.140 0.000 2.667 325 T HA 0.055 4.404 4.350 -0.001 0.000 0.305 325 T C 1.433 176.194 174.700 0.101 0.000 1.022 325 T CA -0.295 61.824 62.100 0.031 0.000 0.995 325 T CB -0.265 68.625 68.868 0.035 0.000 1.026 325 T HN 0.252 nan 8.240 nan 0.000 0.527 326 I N 0.899 121.548 120.570 0.133 0.000 2.361 326 I HA -0.126 4.043 4.170 -0.001 0.000 0.251 326 I C 2.473 178.678 176.117 0.146 0.000 1.133 326 I CA 1.433 62.816 61.300 0.139 0.000 1.413 326 I CB -0.870 37.210 38.000 0.133 0.000 1.073 326 I HN 0.777 nan 8.210 nan 0.000 0.424 327 S N -0.199 115.623 115.700 0.204 0.000 2.368 327 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 327 S C 2.002 176.709 174.600 0.179 0.000 1.030 327 S CA 1.317 59.604 58.200 0.145 0.000 0.999 327 S CB -0.877 62.476 63.200 0.255 0.000 0.844 327 S HN 0.442 nan 8.310 nan 0.000 0.459 328 Y N 1.481 121.805 120.300 0.040 0.000 2.114 328 Y HA -0.145 4.404 4.550 -0.001 0.000 0.284 328 Y C 2.543 178.480 175.900 0.062 0.000 1.143 328 Y CA 1.019 59.139 58.100 0.033 0.000 1.135 328 Y CB -1.339 37.149 38.460 0.047 0.000 0.980 328 Y HN 0.423 nan 8.280 nan 0.000 0.499 329 H N -0.398 118.748 119.070 0.126 0.000 2.292 329 H HA -0.250 4.306 4.556 -0.001 0.000 0.292 329 H C 2.142 177.472 175.328 0.003 0.000 1.100 329 H CA 1.972 58.045 56.048 0.042 0.000 1.238 329 H CB -0.344 29.408 29.762 -0.016 0.000 1.355 329 H HN 0.240 nan 8.280 nan 0.000 0.484 330 L N -0.364 120.915 121.223 0.094 0.000 2.083 330 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 330 L C 2.537 179.392 176.870 -0.026 0.000 1.083 330 L CA 0.764 55.575 54.840 -0.049 0.000 0.752 330 L CB -0.172 41.763 42.059 -0.207 0.000 0.899 330 L HN 0.223 nan 8.230 nan 0.000 0.433 331 V N -0.091 119.810 119.914 -0.021 0.000 2.720 331 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 331 V C 2.294 178.374 176.094 -0.022 0.000 1.082 331 V CA 1.811 64.082 62.300 -0.049 0.000 1.101 331 V CB -0.836 30.908 31.823 -0.133 0.000 0.693 331 V HN 0.583 nan 8.190 nan 0.000 0.479 332 G N -0.064 108.745 108.800 0.015 0.000 2.887 332 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.211 332 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.211 332 G C 0.838 175.768 174.900 0.049 0.000 1.152 332 G CA 0.651 45.761 45.100 0.017 0.000 0.769 332 G HN 0.568 nan 8.290 nan 0.000 0.541 333 T N -1.315 113.283 114.554 0.074 0.000 2.856 333 T HA 0.074 4.423 4.350 -0.001 0.000 0.329 333 T C 1.412 176.140 174.700 0.047 0.000 1.094 333 T CA 0.325 62.472 62.100 0.079 0.000 1.112 333 T CB 1.592 70.483 68.868 0.038 0.000 1.009 333 T HN 0.221 nan 8.240 nan 0.000 0.550 334 K N 1.266 121.702 120.400 0.059 0.000 2.015 334 K HA -0.311 4.009 4.320 -0.001 0.000 0.220 334 K C 2.278 178.895 176.600 0.028 0.000 1.055 334 K CA 2.296 58.610 56.287 0.046 0.000 0.951 334 K CB -0.391 32.148 32.500 0.066 0.000 0.725 334 K HN 0.695 nan 8.250 nan 0.000 0.449 335 K N 0.422 120.834 120.400 0.020 0.000 2.059 335 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 335 K C 2.084 178.674 176.600 -0.017 0.000 1.050 335 K CA 1.853 58.139 56.287 -0.002 0.000 0.927 335 K CB -0.143 32.342 32.500 -0.024 0.000 0.714 335 K HN 0.211 nan 8.250 nan 0.000 0.447 336 I N 0.725 121.282 120.570 -0.020 0.000 2.193 336 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 336 I C 2.285 178.426 176.117 0.039 0.000 1.084 336 I CA 1.179 62.481 61.300 0.002 0.000 1.365 336 I CB -1.364 36.640 38.000 0.005 0.000 1.064 336 I HN 0.324 nan 8.210 nan 0.000 0.410 337 Q N 1.024 120.836 119.800 0.021 0.000 2.118 337 Q HA -0.273 4.066 4.340 -0.001 0.000 0.211 337 Q C 2.201 178.195 176.000 -0.010 0.000 0.998 337 Q CA 1.948 57.760 55.803 0.016 0.000 0.872 337 Q CB -0.586 28.155 28.738 0.004 0.000 0.925 337 Q HN 0.618 nan 8.270 nan 0.000 0.414 338 Q N -0.154 119.636 119.800 -0.016 0.000 2.030 338 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 338 Q C 2.081 178.051 176.000 -0.050 0.000 0.986 338 Q CA 1.502 57.279 55.803 -0.044 0.000 0.843 338 Q CB -0.219 28.512 28.738 -0.011 0.000 0.904 338 Q HN 0.305 nan 8.270 nan 0.000 0.420 339 E N 1.203 121.409 120.200 0.010 0.000 2.085 339 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 339 E C 1.785 178.454 176.600 0.114 0.000 0.994 339 E CA 1.145 57.586 56.400 0.068 0.000 0.801 339 E CB -0.312 29.435 29.700 0.078 0.000 0.743 339 E HN 0.308 nan 8.360 nan 0.000 0.453 340 L N -0.335 120.965 121.223 0.128 0.000 2.191 340 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 340 L C 2.370 179.155 176.870 -0.142 0.000 1.103 340 L CA 1.013 55.915 54.840 0.103 0.000 0.769 340 L CB -0.536 41.594 42.059 0.118 0.000 0.908 340 L HN 0.255 nan 8.230 nan 0.000 0.438 341 A N -0.194 122.416 122.820 -0.350 0.000 1.930 341 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 341 A C 1.213 178.498 177.584 -0.498 0.000 1.176 341 A CA 0.365 51.939 52.037 -0.771 0.000 0.632 341 A CB -0.135 18.448 19.000 -0.695 0.000 0.819 341 A HN 0.239 nan 8.150 nan 0.000 0.445 342 K N 0.706 120.941 120.400 -0.275 0.000 2.508 342 K HA 0.103 4.423 4.320 -0.001 0.000 0.273 342 K C -2.415 174.130 176.600 -0.093 0.000 0.964 342 K CA -0.839 55.350 56.287 -0.163 0.000 0.948 342 K CB -0.229 32.251 32.500 -0.034 0.000 0.917 342 K HN 0.232 nan 8.250 nan 0.000 0.512 343 P HA -0.036 nan 4.420 nan 0.000 0.271 343 P C 0.660 177.980 177.300 0.033 0.000 1.216 343 P CA 0.489 63.603 63.100 0.024 0.000 0.776 343 P CB 1.033 32.782 31.700 0.082 0.000 0.881 344 G N 1.634 110.452 108.800 0.030 0.000 2.498 344 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.229 344 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.229 344 G C 1.070 175.971 174.900 0.003 0.000 1.156 344 G CA 0.290 45.401 45.100 0.018 0.000 0.680 344 G HN 0.354 nan 8.290 nan 0.000 0.512 345 V N 2.170 122.106 119.914 0.036 0.000 2.277 345 V HA -0.264 3.856 4.120 -0.001 0.000 0.253 345 V C 2.698 178.814 176.094 0.037 0.000 1.067 345 V CA 2.323 64.664 62.300 0.069 0.000 1.047 345 V CB -0.696 31.238 31.823 0.185 0.000 0.649 345 V HN 0.517 nan 8.190 nan 0.000 0.447 346 L N -0.137 121.143 121.223 0.095 0.000 2.261 346 L HA -0.172 4.167 4.340 -0.001 0.000 0.216 346 L C 2.335 179.238 176.870 0.055 0.000 1.114 346 L CA 1.947 56.880 54.840 0.155 0.000 0.777 346 L CB -0.705 41.484 42.059 0.216 0.000 0.910 346 L HN 0.444 nan 8.230 nan 0.000 0.440 347 E N -0.562 119.615 120.200 -0.038 0.000 2.299 347 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 347 E C 2.143 178.636 176.600 -0.179 0.000 0.998 347 E CA 0.410 56.766 56.400 -0.074 0.000 0.851 347 E CB 0.119 29.783 29.700 -0.059 0.000 0.795 347 E HN 0.415 nan 8.360 nan 0.000 0.492 348 R N -0.629 119.648 120.500 -0.372 0.000 2.115 348 R HA -0.020 4.320 4.340 -0.001 0.000 0.226 348 R C 0.990 176.861 176.300 -0.715 0.000 1.100 348 R CA 1.057 56.767 56.100 -0.650 0.000 0.980 348 R CB -0.134 29.546 30.300 -1.034 0.000 0.875 348 R HN 0.208 nan 8.270 nan 0.000 0.445 349 F N -0.117 119.764 119.950 -0.116 0.000 2.664 349 F HA 0.243 4.770 4.527 -0.001 0.000 0.303 349 F C 0.016 175.778 175.800 -0.064 0.000 1.092 349 F CA -0.494 57.442 58.000 -0.108 0.000 1.305 349 F CB 0.871 39.778 39.000 -0.156 0.000 1.054 349 F HN -0.296 nan 8.300 nan 0.000 0.565 350 V N 0.069 120.014 119.914 0.052 0.000 2.808 350 V HA 0.291 4.410 4.120 -0.001 0.000 0.308 350 V C 0.030 176.117 176.094 -0.012 0.000 1.099 350 V CA -0.843 61.477 62.300 0.033 0.000 0.920 350 V CB 2.157 34.001 31.823 0.036 0.000 1.014 350 V HN -0.093 nan 8.190 nan 0.000 0.425 351 E N 1.803 121.988 120.200 -0.024 0.000 2.094 351 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 351 E C 0.818 177.364 176.600 -0.090 0.000 0.950 351 E CA 0.226 56.595 56.400 -0.051 0.000 0.842 351 E CB -0.110 29.564 29.700 -0.043 0.000 0.816 351 E HN 0.763 nan 8.360 nan 0.000 0.465 352 N N 2.117 120.718 118.700 -0.165 0.000 2.315 352 N HA -0.105 4.635 4.740 -0.001 0.000 0.270 352 N C 0.742 176.146 175.510 -0.177 0.000 1.329 352 N CA 0.145 53.019 53.050 -0.293 0.000 0.860 352 N CB 0.437 38.455 38.487 -0.782 0.000 1.095 352 N HN 0.009 nan 8.380 nan 0.000 0.487 353 K N 1.811 122.140 120.400 -0.118 0.000 2.365 353 K HA -0.058 4.262 4.320 -0.001 0.000 0.197 353 K C 0.461 177.042 176.600 -0.032 0.000 1.042 353 K CA 0.526 56.780 56.287 -0.055 0.000 0.987 353 K CB 0.277 32.753 32.500 -0.041 0.000 0.779 353 K HN 0.612 nan 8.250 nan 0.000 0.484 354 D N 0.673 121.049 120.400 -0.040 0.000 2.104 354 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 354 D C 1.696 178.046 176.300 0.083 0.000 0.994 354 D CA 1.457 55.470 54.000 0.021 0.000 0.830 354 D CB -0.456 40.381 40.800 0.061 0.000 0.959 354 D HN 0.465 nan 8.370 nan 0.000 0.452 355 H N -0.144 118.875 119.070 -0.085 0.000 2.436 355 H HA 0.108 4.664 4.556 -0.001 0.000 0.294 355 H C 2.286 177.523 175.328 -0.151 0.000 1.048 355 H CA 0.121 56.091 56.048 -0.130 0.000 1.353 355 H CB 0.291 29.981 29.762 -0.120 0.000 1.414 355 H HN 0.093 nan 8.280 nan 0.000 0.536 356 I N 0.873 121.460 120.570 0.029 0.000 2.315 356 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 356 I C 2.781 178.889 176.117 -0.016 0.000 1.117 356 I CA 0.793 62.090 61.300 -0.005 0.000 1.404 356 I CB -0.191 37.816 38.000 0.012 0.000 1.071 356 I HN 0.238 nan 8.210 nan 0.000 0.419 357 A N 1.135 123.948 122.820 -0.012 0.000 1.898 357 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 357 A C 2.339 179.889 177.584 -0.055 0.000 1.181 357 A CA 1.440 53.467 52.037 -0.018 0.000 0.620 357 A CB -0.399 18.596 19.000 -0.009 0.000 0.819 357 A HN 0.308 nan 8.150 nan 0.000 0.442 358 K N -0.331 120.016 120.400 -0.089 0.000 2.103 358 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 358 K C 1.863 178.326 176.600 -0.228 0.000 1.048 358 K CA 1.431 57.629 56.287 -0.148 0.000 0.930 358 K CB -0.430 31.966 32.500 -0.174 0.000 0.716 358 K HN 0.484 nan 8.250 nan 0.000 0.444 359 L N 0.488 121.518 121.223 -0.321 0.000 2.044 359 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 359 L C 2.631 179.227 176.870 -0.457 0.000 1.075 359 L CA 0.776 55.272 54.840 -0.573 0.000 0.747 359 L CB -0.365 41.282 42.059 -0.687 0.000 0.903 359 L HN 0.067 nan 8.230 nan 0.000 0.435 360 R N 0.506 120.948 120.500 -0.097 0.000 2.083 360 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 360 R C 2.349 178.716 176.300 0.112 0.000 1.137 360 R CA 1.588 57.781 56.100 0.154 0.000 0.951 360 R CB -1.020 29.365 30.300 0.141 0.000 0.851 360 R HN 0.380 nan 8.270 nan 0.000 0.434 361 A N 0.987 123.821 122.820 0.023 0.000 1.940 361 A HA -0.260 4.060 4.320 -0.001 0.000 0.221 361 A C 2.531 180.139 177.584 0.040 0.000 1.190 361 A CA 2.078 54.126 52.037 0.017 0.000 0.647 361 A CB -0.915 18.067 19.000 -0.030 0.000 0.821 361 A HN 0.687 nan 8.150 nan 0.000 0.457 362 C N -3.548 115.764 119.300 0.020 0.000 2.791 362 C HA 0.550 5.010 4.460 -0.001 0.000 0.270 362 C C 0.507 175.617 174.990 0.201 0.000 1.257 362 C CA -1.333 57.754 59.018 0.114 0.000 1.699 362 C CB -1.564 26.290 27.740 0.190 0.000 1.904 362 C HN 0.263 nan 8.230 nan 0.000 0.603 363 F N 2.958 122.965 119.950 0.095 0.000 2.472 363 F HA 0.541 5.068 4.527 -0.001 0.000 0.364 363 F C 0.944 176.740 175.800 -0.007 0.000 1.090 363 F CA -0.944 57.083 58.000 0.045 0.000 1.188 363 F CB 0.273 39.282 39.000 0.016 0.000 1.105 363 F HN 0.363 nan 8.300 nan 0.000 0.536 364 A N 3.429 126.356 122.820 0.179 0.000 2.331 364 A HA 0.561 4.880 4.320 -0.001 0.000 0.283 364 A C 0.709 178.191 177.584 -0.170 0.000 1.142 364 A CA -0.197 51.855 52.037 0.025 0.000 0.812 364 A CB 0.037 19.049 19.000 0.020 0.000 1.074 364 A HN 0.949 nan 8.150 nan 0.000 0.497 365 G N 0.445 109.104 108.800 -0.236 0.000 2.134 365 G HA2 0.300 4.260 3.960 -0.001 0.000 0.246 365 G HA3 0.300 4.260 3.960 -0.001 0.000 0.246 365 G C -0.501 173.684 174.900 -1.192 0.000 1.024 365 G CA 0.426 45.060 45.100 -0.776 0.000 0.895 365 G HN 0.797 nan 8.290 nan 0.000 0.420 366 L N 2.493 122.707 121.223 -1.683 0.000 2.493 366 L HA 0.622 4.962 4.340 -0.001 0.000 0.265 366 L C -0.738 175.579 176.870 -0.921 0.000 0.954 366 L CA -0.946 53.325 54.840 -0.947 0.000 0.844 366 L CB 1.881 43.614 42.059 -0.543 0.000 1.302 366 L HN 0.688 nan 8.230 nan 0.000 0.405 367 W N 0.597 121.914 121.300 0.030 0.000 2.871 367 W HA 0.386 5.046 4.660 -0.001 0.000 0.416 367 W C -0.128 176.408 176.519 0.027 0.000 1.108 367 W CA -0.745 56.619 57.345 0.032 0.000 1.179 367 W CB 1.381 30.870 29.460 0.049 0.000 1.479 367 W HN 0.373 nan 8.180 nan 0.000 0.598 368 S N 0.764 116.659 115.700 0.326 0.000 3.644 368 S HA -0.189 4.281 4.470 -0.001 0.000 0.584 368 S C -0.207 174.462 174.600 0.115 0.000 0.658 368 S CA 0.239 58.542 58.200 0.172 0.000 1.414 368 S CB -1.210 62.075 63.200 0.142 0.000 0.901 368 S HN 0.463 nan 8.310 nan 0.000 0.867 369 L N 3.061 124.343 121.223 0.098 0.000 2.667 369 L HA 0.447 4.787 4.340 -0.001 0.000 0.232 369 L C 1.235 178.134 176.870 0.048 0.000 1.138 369 L CA 0.590 55.468 54.840 0.063 0.000 0.921 369 L CB 0.103 42.196 42.059 0.056 0.000 1.180 369 L HN 0.780 nan 8.230 nan 0.000 0.487 370 E N -2.106 118.124 120.200 0.050 0.000 2.154 370 E HA -0.061 4.288 4.350 -0.001 0.000 0.183 370 E C -0.515 176.093 176.600 0.013 0.000 0.698 370 E CA -0.133 56.284 56.400 0.027 0.000 1.259 370 E CB -0.040 29.673 29.700 0.022 0.000 3.034 370 E HN 0.127 nan 8.360 nan 0.000 0.507 371 D N 1.147 121.558 120.400 0.018 0.000 2.399 371 D HA 0.056 4.695 4.640 -0.001 0.000 0.241 371 D C 0.595 176.848 176.300 -0.079 0.000 1.133 371 D CA 0.560 54.545 54.000 -0.025 0.000 0.890 371 D CB 1.060 41.841 40.800 -0.032 0.000 1.201 371 D HN 0.111 nan 8.370 nan 0.000 0.432 372 S N 1.348 116.992 115.700 -0.094 0.000 2.704 372 S HA 0.064 4.534 4.470 -0.001 0.000 0.241 372 S C 0.359 174.851 174.600 -0.178 0.000 1.264 372 S CA -0.452 57.680 58.200 -0.113 0.000 1.236 372 S CB 0.091 63.246 63.200 -0.075 0.000 0.928 372 S HN 0.540 nan 8.310 nan 0.000 0.492 373 D N 0.337 120.578 120.400 -0.265 0.000 2.410 373 D HA 0.094 4.733 4.640 -0.001 0.000 0.275 373 D C 0.243 176.243 176.300 -0.500 0.000 1.152 373 D CA -0.181 53.562 54.000 -0.429 0.000 0.825 373 D CB 0.396 40.827 40.800 -0.616 0.000 1.312 373 D HN 0.345 nan 8.370 nan 0.000 0.532 374 I N 1.986 122.361 120.570 -0.324 0.000 2.938 374 I HA -0.064 4.105 4.170 -0.001 0.000 0.285 374 I C 2.287 178.242 176.117 -0.269 0.000 1.182 374 I CA 0.148 61.292 61.300 -0.261 0.000 1.388 374 I CB 1.279 39.201 38.000 -0.130 0.000 1.390 374 I HN -0.112 nan 8.210 nan 0.000 0.600 375 V N 2.816 122.582 119.914 -0.246 0.000 1.619 375 V HA -0.401 3.719 4.120 -0.001 0.000 0.029 375 V C 2.244 178.225 176.094 -0.188 0.000 0.465 375 V CA 2.406 64.593 62.300 -0.189 0.000 1.497 375 V CB -1.108 30.651 31.823 -0.107 0.000 1.777 375 V HN 0.868 nan 8.190 nan 0.000 0.728 376 K N 0.767 121.037 120.400 -0.217 0.000 1.995 376 K HA -0.085 4.235 4.320 -0.001 0.000 0.217 376 K C 1.682 178.152 176.600 -0.215 0.000 1.030 376 K CA 1.558 57.740 56.287 -0.175 0.000 0.971 376 K CB -0.265 32.139 32.500 -0.160 0.000 0.775 376 K HN 0.463 nan 8.250 nan 0.000 0.446 377 K N 0.440 120.664 120.400 -0.293 0.000 2.643 377 K HA -0.037 4.283 4.320 -0.001 0.000 0.193 377 K C 1.033 177.360 176.600 -0.454 0.000 1.027 377 K CA 0.466 56.602 56.287 -0.252 0.000 1.033 377 K CB 0.155 32.535 32.500 -0.201 0.000 0.827 377 K HN 0.317 nan 8.250 nan 0.000 0.500 378 A N -0.201 122.314 122.820 -0.508 0.000 2.027 378 A HA 0.201 4.520 4.320 -0.001 0.000 0.196 378 A C 1.558 179.016 177.584 -0.211 0.000 1.573 378 A CA -0.299 51.353 52.037 -0.641 0.000 1.097 378 A CB 0.233 18.635 19.000 -0.996 0.000 1.196 378 A HN 0.121 nan 8.150 nan 0.000 0.462 379 I N 1.025 121.502 120.570 -0.154 0.000 2.617 379 I HA -0.147 4.023 4.170 -0.001 0.000 0.256 379 I C 2.478 178.576 176.117 -0.032 0.000 1.167 379 I CA 1.698 62.958 61.300 -0.065 0.000 1.469 379 I CB 0.020 37.985 38.000 -0.058 0.000 1.098 379 I HN 0.689 nan 8.210 nan 0.000 0.436 380 E N 0.438 120.611 120.200 -0.045 0.000 2.170 380 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 380 E C 0.481 177.107 176.600 0.042 0.000 0.981 380 E CA 0.807 57.203 56.400 -0.006 0.000 0.830 380 E CB 0.099 29.788 29.700 -0.018 0.000 0.775 380 E HN 0.287 nan 8.360 nan 0.000 0.470 381 N N 1.324 120.080 118.700 0.094 0.000 2.642 381 N HA 0.147 4.887 4.740 -0.001 0.000 0.308 381 N C -2.179 173.503 175.510 0.286 0.000 1.914 381 N CA -1.114 52.045 53.050 0.181 0.000 0.893 381 N CB 1.562 40.172 38.487 0.204 0.000 1.322 381 N HN 0.202 nan 8.380 nan 0.000 0.490 382 P HA -0.038 nan 4.420 nan 0.000 0.234 382 P C 0.468 177.914 177.300 0.244 0.000 1.167 382 P CA 0.827 64.066 63.100 0.232 0.000 0.763 382 P CB 0.554 32.323 31.700 0.114 0.000 0.835 383 E N -0.609 119.718 120.200 0.212 0.000 2.338 383 E HA -0.088 4.261 4.350 -0.001 0.000 0.197 383 E C 1.757 178.561 176.600 0.340 0.000 1.007 383 E CA 0.435 56.974 56.400 0.232 0.000 0.849 383 E CB -0.700 29.093 29.700 0.155 0.000 0.774 383 E HN 0.245 nan 8.360 nan 0.000 0.506 384 L N -0.676 120.697 121.223 0.250 0.000 2.117 384 L HA 0.143 4.483 4.340 -0.001 0.000 0.200 384 L C 0.686 177.543 176.870 -0.021 0.000 1.110 384 L CA 0.939 55.829 54.840 0.082 0.000 0.774 384 L CB -0.493 41.324 42.059 -0.403 0.000 0.934 384 L HN -0.070 nan 8.230 nan 0.000 0.456 385 F N -0.236 119.801 119.950 0.143 0.000 1.982 385 F HA 0.296 4.823 4.527 -0.001 0.000 0.235 385 F C 0.613 176.448 175.800 0.060 0.000 1.047 385 F CA 0.701 58.775 58.000 0.123 0.000 1.238 385 F CB -0.758 38.315 39.000 0.120 0.000 1.840 385 F HN -0.065 nan 8.300 nan 0.000 0.485 386 V N -0.630 119.460 119.914 0.293 0.000 2.946 386 V HA 0.297 4.416 4.120 -0.001 0.000 0.258 386 V C -0.855 175.274 176.094 0.058 0.000 1.726 386 V CA -0.861 61.509 62.300 0.116 0.000 0.940 386 V CB 1.587 33.434 31.823 0.040 0.000 1.309 386 V HN 0.718 nan 8.190 nan 0.000 0.458 387 M N 3.899 123.482 119.600 -0.027 0.000 3.099 387 M HA -0.044 4.436 4.480 -0.001 0.000 0.246 387 M C -0.484 175.767 176.300 -0.082 0.000 0.468 387 M CA 0.987 56.199 55.300 -0.147 0.000 0.919 387 M CB -0.850 31.599 32.600 -0.251 0.000 3.282 387 M HN 0.691 nan 8.290 nan 0.000 0.422 388 K N -0.884 119.503 120.400 -0.022 0.000 2.439 388 K HA 0.747 5.066 4.320 -0.001 0.000 0.260 388 K C -2.541 174.069 176.600 0.016 0.000 1.032 388 K CA -1.060 55.236 56.287 0.015 0.000 0.882 388 K CB 1.155 33.657 32.500 0.002 0.000 1.420 388 K HN -0.201 nan 8.250 nan 0.000 0.455 389 P HA -0.311 nan 4.420 nan 0.000 0.224 389 P C -0.021 177.294 177.300 0.026 0.000 0.880 389 P CA 1.049 64.169 63.100 0.034 0.000 1.070 389 P CB -0.259 31.453 31.700 0.020 0.000 0.652 422 I N 1.202 121.893 120.570 0.202 0.000 6.336 422 I HA 0.559 4.729 4.170 -0.001 0.000 0.232 422 I C -0.796 175.372 176.117 0.085 0.000 0.812 422 I CA -0.676 60.709 61.300 0.141 0.000 2.004 422 I CB 0.478 38.571 38.000 0.156 0.000 1.381 422 I HN 0.263 nan 8.210 nan 0.000 0.477 423 L N 1.528 122.819 121.223 0.115 0.000 2.409 423 L HA 0.592 4.932 4.340 -0.001 0.000 0.272 423 L C -1.028 175.954 176.870 0.186 0.000 0.980 423 L CA -0.219 54.736 54.840 0.190 0.000 0.826 423 L CB 1.262 43.498 42.059 0.295 0.000 1.268 423 L HN 0.429 nan 8.230 nan 0.000 0.407 424 M N 3.111 122.828 119.600 0.194 0.000 2.619 424 M HA 0.454 4.933 4.480 -0.001 0.000 0.297 424 M C -0.760 175.652 176.300 0.187 0.000 1.229 424 M CA -0.564 54.781 55.300 0.075 0.000 0.860 424 M CB 2.194 34.791 32.600 -0.005 0.000 1.741 424 M HN 0.782 nan 8.290 nan 0.000 0.462 425 Q N 3.403 123.242 119.800 0.065 0.000 2.392 425 Q HA 0.213 4.553 4.340 -0.001 0.000 0.262 425 Q C -0.909 175.061 176.000 -0.050 0.000 1.003 425 Q CA -0.081 55.741 55.803 0.033 0.000 0.888 425 Q CB 0.886 29.637 28.738 0.022 0.000 1.260 425 Q HN 0.704 nan 8.270 nan 0.000 0.435 426 R N 2.860 123.285 120.500 -0.124 0.000 2.410 426 R HA 0.326 4.666 4.340 -0.001 0.000 0.288 426 R C -0.307 175.760 176.300 -0.388 0.000 1.051 426 R CA -0.412 55.532 56.100 -0.261 0.000 1.021 426 R CB 0.476 30.566 30.300 -0.350 0.000 1.032 426 R HN 0.732 nan 8.270 nan 0.000 0.481 427 I N 0.781 121.055 120.570 -0.492 0.000 2.312 427 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 427 I C -1.126 174.654 176.117 -0.561 0.000 1.008 427 I CA -0.434 60.678 61.300 -0.315 0.000 1.226 427 I CB 0.880 38.792 38.000 -0.148 0.000 1.371 427 I HN 0.398 nan 8.210 nan 0.000 0.468 428 F N 7.386 127.348 119.950 0.020 0.000 2.363 428 F HA 0.481 5.008 4.527 -0.001 0.000 0.366 428 F C -2.261 173.553 175.800 0.022 0.000 1.083 428 F CA -2.223 55.787 58.000 0.017 0.000 1.176 428 F CB 1.222 40.225 39.000 0.004 0.000 1.432 428 F HN 0.346 nan 8.300 nan 0.000 0.482 429 P HA 0.202 nan 4.420 nan 0.000 0.278 429 P C -0.279 177.077 177.300 0.095 0.000 1.238 429 P CA -0.321 62.835 63.100 0.093 0.000 0.794 429 P CB 0.987 32.733 31.700 0.077 0.000 0.955 430 A N 2.435 125.291 122.820 0.061 0.000 2.561 430 A HA 0.252 4.572 4.320 -0.001 0.000 0.234 430 A C 0.621 178.243 177.584 0.064 0.000 1.055 430 A CA 0.745 52.805 52.037 0.038 0.000 0.756 430 A CB -0.712 18.285 19.000 -0.005 0.000 0.986 430 A HN 0.544 nan 8.150 nan 0.000 0.505 431 T N 0.513 115.105 114.554 0.062 0.000 2.918 431 T HA 0.668 5.017 4.350 -0.001 0.000 0.286 431 T C -0.222 174.510 174.700 0.053 0.000 1.026 431 T CA 0.162 62.313 62.100 0.085 0.000 1.031 431 T CB 0.598 69.540 68.868 0.123 0.000 1.046 431 T HN 1.548 nan 8.240 nan 0.000 0.479 432 S N 3.984 119.712 115.700 0.045 0.000 2.546 432 S HA 0.752 5.222 4.470 -0.001 0.000 0.274 432 S C -3.238 171.303 174.600 -0.099 0.000 1.121 432 S CA -1.492 56.690 58.200 -0.029 0.000 0.887 432 S CB 1.814 64.991 63.200 -0.038 0.000 1.094 432 S HN 0.533 nan 8.310 nan 0.000 0.474 433 P HA 0.576 nan 4.420 nan 0.000 0.275 433 P C -0.941 176.212 177.300 -0.245 0.000 1.227 433 P CA -0.162 62.509 63.100 -0.714 0.000 0.781 433 P CB 0.926 31.931 31.700 -1.158 0.000 0.906 434 A N 3.057 125.906 122.820 0.049 0.000 2.587 434 A HA 0.679 4.998 4.320 -0.001 0.000 0.293 434 A C -1.149 176.583 177.584 0.247 0.000 1.087 434 A CA -0.626 51.532 52.037 0.202 0.000 0.692 434 A CB 1.140 20.206 19.000 0.110 0.000 1.291 434 A HN 0.328 nan 8.150 nan 0.000 0.407 435 I N 1.443 122.093 120.570 0.133 0.000 2.336 435 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 435 I C -0.560 175.601 176.117 0.074 0.000 0.991 435 I CA -0.348 61.006 61.300 0.090 0.000 1.227 435 I CB 0.503 38.483 38.000 -0.035 0.000 1.366 435 I HN 0.479 nan 8.210 nan 0.000 0.466 436 L N 6.407 127.704 121.223 0.123 0.000 2.346 436 L HA 0.690 5.029 4.340 -0.001 0.000 0.276 436 L C -0.492 176.472 176.870 0.156 0.000 1.006 436 L CA -0.817 54.090 54.840 0.111 0.000 0.817 436 L CB 2.232 44.349 42.059 0.097 0.000 1.272 436 L HN 0.220 nan 8.230 nan 0.000 0.421 437 V N 2.697 122.700 119.914 0.148 0.000 2.531 437 V HA 0.709 4.829 4.120 -0.001 0.000 0.301 437 V C -0.545 175.729 176.094 0.300 0.000 1.034 437 V CA -0.661 61.760 62.300 0.201 0.000 0.865 437 V CB 1.874 33.745 31.823 0.080 0.000 0.995 437 V HN 0.804 nan 8.190 nan 0.000 0.424 438 R N 3.147 123.827 120.500 0.300 0.000 2.522 438 R HA 0.452 4.791 4.340 -0.001 0.000 0.273 438 R C -0.539 175.879 176.300 0.197 0.000 1.133 438 R CA -0.297 55.929 56.100 0.211 0.000 0.969 438 R CB 1.210 31.586 30.300 0.127 0.000 1.235 438 R HN 0.626 nan 8.270 nan 0.000 0.433 439 D N 3.386 123.841 120.400 0.093 0.000 2.701 439 D HA -0.168 4.471 4.640 -0.001 0.000 0.235 439 D C 0.811 177.242 176.300 0.218 0.000 1.155 439 D CA 2.630 56.694 54.000 0.107 0.000 0.649 439 D CB -0.961 39.873 40.800 0.057 0.000 1.050 439 D HN 1.166 nan 8.370 nan 0.000 0.425 440 G N -0.897 108.156 108.800 0.421 0.000 2.189 440 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 440 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 440 G C 0.238 175.251 174.900 0.187 0.000 0.975 440 G CA 0.408 45.642 45.100 0.224 0.000 0.644 440 G HN 0.557 nan 8.290 nan 0.000 0.537 441 N N 0.402 119.218 118.700 0.193 0.000 2.361 441 N HA 0.567 5.306 4.740 -0.001 0.000 0.302 441 N C -0.007 175.624 175.510 0.202 0.000 1.074 441 N CA -0.120 53.012 53.050 0.136 0.000 0.850 441 N CB 1.162 39.676 38.487 0.045 0.000 1.228 441 N HN 0.524 nan 8.380 nan 0.000 0.491 442 W N 0.909 122.215 121.300 0.010 0.000 2.689 442 W HA 0.667 5.326 4.660 -0.001 0.000 0.340 442 W C -1.153 175.353 176.519 -0.020 0.000 1.060 442 W CA -0.593 56.747 57.345 -0.008 0.000 1.218 442 W CB 0.870 30.310 29.460 -0.033 0.000 1.410 442 W HN 0.304 nan 8.180 nan 0.000 0.528 443 D N 0.528 121.000 120.400 0.120 0.000 2.570 443 D HA 0.370 5.009 4.640 -0.001 0.000 0.244 443 D C -0.631 175.715 176.300 0.077 0.000 1.178 443 D CA -0.219 53.756 54.000 -0.042 0.000 0.881 443 D CB 2.520 43.268 40.800 -0.087 0.000 1.453 443 D HN 0.358 nan 8.370 nan 0.000 0.447 444 T N -1.222 113.292 114.554 -0.066 0.000 2.899 444 T HA 0.786 5.135 4.350 -0.001 0.000 0.284 444 T C 0.479 175.045 174.700 -0.223 0.000 1.004 444 T CA -0.589 61.345 62.100 -0.277 0.000 1.043 444 T CB 1.491 69.935 68.868 -0.705 0.000 1.013 444 T HN 0.489 nan 8.240 nan 0.000 0.518 445 G N 0.308 109.007 108.800 -0.169 0.000 2.616 445 G HA2 0.446 4.406 3.960 -0.001 0.000 0.294 445 G HA3 0.446 4.406 3.960 -0.001 0.000 0.294 445 G C -1.725 173.116 174.900 -0.099 0.000 1.489 445 G CA -0.875 44.183 45.100 -0.070 0.000 0.836 445 G HN 0.844 nan 8.290 nan 0.000 0.527 446 H N -0.090 118.873 119.070 -0.177 0.000 2.467 446 H HA 0.645 5.200 4.556 -0.001 0.000 0.326 446 H C -0.001 175.314 175.328 -0.022 0.000 1.094 446 H CA -0.338 55.630 56.048 -0.134 0.000 1.253 446 H CB 2.206 31.803 29.762 -0.274 0.000 1.439 446 H HN 0.671 nan 8.280 nan 0.000 0.479 447 V N 1.676 121.658 119.914 0.114 0.000 3.130 447 V HA 0.670 4.789 4.120 -0.001 0.000 0.310 447 V C -0.257 175.907 176.094 0.117 0.000 1.158 447 V CA -1.082 61.286 62.300 0.113 0.000 1.029 447 V CB 2.425 34.301 31.823 0.088 0.000 1.057 447 V HN 0.703 nan 8.190 nan 0.000 0.436 448 I N -0.024 120.616 120.570 0.116 0.000 2.646 448 I HA 0.876 5.046 4.170 -0.001 0.000 0.299 448 I C -0.305 175.881 176.117 0.114 0.000 1.036 448 I CA -0.534 60.834 61.300 0.112 0.000 1.074 448 I CB 2.217 40.282 38.000 0.109 0.000 1.258 448 I HN 0.589 nan 8.210 nan 0.000 0.430 449 S N 2.936 118.714 115.700 0.131 0.000 2.503 449 S HA 0.443 4.912 4.470 -0.001 0.000 0.301 449 S C -0.819 173.881 174.600 0.168 0.000 1.087 449 S CA -0.640 57.649 58.200 0.148 0.000 1.042 449 S CB 1.891 65.195 63.200 0.174 0.000 1.043 449 S HN 0.718 nan 8.310 nan 0.000 0.489 450 E N 1.367 121.657 120.200 0.151 0.000 2.191 450 E HA 0.564 4.913 4.350 -0.001 0.000 0.263 450 E C -1.163 175.528 176.600 0.151 0.000 0.881 450 E CA -0.741 55.750 56.400 0.152 0.000 0.757 450 E CB 1.313 31.073 29.700 0.100 0.000 1.147 450 E HN 0.733 nan 8.360 nan 0.000 0.414 451 A N 3.216 126.151 122.820 0.191 0.000 2.309 451 A HA 0.560 4.880 4.320 -0.001 0.000 0.290 451 A C 0.269 177.914 177.584 0.102 0.000 1.206 451 A CA -0.081 52.056 52.037 0.167 0.000 0.850 451 A CB 0.822 19.900 19.000 0.130 0.000 1.118 451 A HN 0.565 nan 8.150 nan 0.000 0.523 452 G N 2.985 111.803 108.800 0.031 0.000 2.428 452 G HA2 0.507 4.466 3.960 -0.001 0.000 0.320 452 G HA3 0.507 4.466 3.960 -0.001 0.000 0.320 452 G C -0.176 174.590 174.900 -0.223 0.000 1.098 452 G CA -0.419 44.584 45.100 -0.162 0.000 0.984 452 G HN 0.618 nan 8.290 nan 0.000 0.444 453 I N 3.485 123.947 120.570 -0.180 0.000 2.308 453 I HA 0.217 4.387 4.170 -0.001 0.000 0.293 453 I C -0.035 175.965 176.117 -0.195 0.000 1.078 453 I CA -0.709 60.506 61.300 -0.141 0.000 1.292 453 I CB -0.034 37.910 38.000 -0.093 0.000 1.423 453 I HN 0.220 nan 8.210 nan 0.000 0.493 454 F N 4.089 124.075 119.950 0.061 0.000 2.545 454 F HA 0.421 4.947 4.527 -0.001 0.000 0.348 454 F C 1.321 177.153 175.800 0.052 0.000 1.163 454 F CA 0.292 58.322 58.000 0.050 0.000 1.331 454 F CB 0.523 39.562 39.000 0.064 0.000 1.138 454 F HN 0.498 nan 8.300 nan 0.000 0.602 455 G N 0.088 109.048 108.800 0.267 0.000 2.638 455 G HA2 0.604 4.563 3.960 -0.001 0.000 0.302 455 G HA3 0.604 4.563 3.960 -0.001 0.000 0.302 455 G C -1.416 173.608 174.900 0.207 0.000 1.365 455 G CA -0.883 44.336 45.100 0.199 0.000 0.987 455 G HN 0.702 nan 8.290 nan 0.000 0.495 456 T N -1.311 113.356 114.554 0.188 0.000 2.841 456 T HA 0.698 5.048 4.350 -0.001 0.000 0.283 456 T C -1.282 173.568 174.700 0.250 0.000 1.000 456 T CA -0.801 61.408 62.100 0.182 0.000 0.977 456 T CB 1.917 70.849 68.868 0.107 0.000 0.979 456 T HN 0.643 nan 8.240 nan 0.000 0.446 457 Y N 2.481 122.842 120.300 0.102 0.000 2.504 457 Y HA 0.696 5.246 4.550 -0.001 0.000 0.344 457 Y C -2.049 173.909 175.900 0.097 0.000 1.023 457 Y CA -1.411 56.757 58.100 0.112 0.000 1.020 457 Y CB 1.880 40.440 38.460 0.166 0.000 1.282 457 Y HN 0.946 nan 8.280 nan 0.000 0.454 458 L N 6.608 127.657 121.223 -0.290 0.000 2.549 458 L HA 0.700 5.040 4.340 -0.001 0.000 0.259 458 L C -1.850 174.811 176.870 -0.348 0.000 0.934 458 L CA -0.382 54.337 54.840 -0.202 0.000 0.865 458 L CB 1.974 43.990 42.059 -0.072 0.000 1.352 458 L HN 0.816 nan 8.230 nan 0.000 0.410 459 R N 2.202 122.578 120.500 -0.208 0.000 2.710 459 R HA 0.672 5.012 4.340 -0.001 0.000 0.270 459 R C -1.787 174.490 176.300 -0.038 0.000 1.021 459 R CA -0.881 55.127 56.100 -0.154 0.000 0.889 459 R CB 1.627 31.823 30.300 -0.175 0.000 1.243 459 R HN 0.571 nan 8.270 nan 0.000 0.464 460 N N 1.675 120.361 118.700 -0.024 0.000 2.577 460 N HA 0.255 4.994 4.740 -0.001 0.000 0.275 460 N C -0.862 174.651 175.510 0.004 0.000 1.091 460 N CA -0.272 52.776 53.050 -0.004 0.000 0.843 460 N CB 0.877 39.356 38.487 -0.014 0.000 1.295 460 N HN 0.819 nan 8.380 nan 0.000 0.530 461 K N 1.574 121.986 120.400 0.021 0.000 1.751 461 K HA -0.224 4.096 4.320 -0.001 0.000 0.134 461 K C -0.354 176.268 176.600 0.036 0.000 1.167 461 K CA 1.446 57.751 56.287 0.029 0.000 0.330 461 K CB -1.235 31.274 32.500 0.016 0.000 0.663 461 K HN 0.524 nan 8.250 nan 0.000 0.817 462 D N 2.555 122.971 120.400 0.028 0.000 2.319 462 D HA 0.093 4.733 4.640 -0.001 0.000 0.230 462 D C -0.124 176.187 176.300 0.018 0.000 1.094 462 D CA 0.586 54.605 54.000 0.031 0.000 0.856 462 D CB 0.025 40.844 40.800 0.031 0.000 0.915 462 D HN 0.158 nan 8.370 nan 0.000 0.517 463 K N 0.895 121.297 120.400 0.003 0.000 2.240 463 K HA 0.312 4.632 4.320 -0.001 0.000 0.271 463 K C -0.233 176.344 176.600 -0.039 0.000 1.018 463 K CA -0.568 55.713 56.287 -0.011 0.000 0.874 463 K CB 1.985 34.478 32.500 -0.012 0.000 1.098 463 K HN -0.170 nan 8.250 nan 0.000 0.458 464 I N 5.478 126.020 120.570 -0.047 0.000 2.312 464 I HA 0.092 4.262 4.170 -0.001 0.000 0.291 464 I C 1.009 177.068 176.117 -0.097 0.000 1.031 464 I CA 0.044 61.277 61.300 -0.112 0.000 1.293 464 I CB 0.833 38.795 38.000 -0.064 0.000 1.403 464 I HN 0.697 nan 8.210 nan 0.000 0.484 465 I N 6.713 127.207 120.570 -0.126 0.000 2.867 465 I HA 0.134 4.304 4.170 -0.001 0.000 0.265 465 I C 0.627 176.709 176.117 -0.058 0.000 1.162 465 I CA 1.083 62.341 61.300 -0.069 0.000 1.471 465 I CB 0.416 38.386 38.000 -0.051 0.000 1.123 465 I HN 0.381 nan 8.210 nan 0.000 0.440 466 I N 0.155 120.667 120.570 -0.097 0.000 2.644 466 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 466 I C -1.306 174.768 176.117 -0.071 0.000 1.180 466 I CA -0.719 60.552 61.300 -0.048 0.000 1.040 466 I CB 2.120 40.107 38.000 -0.022 0.000 1.255 466 I HN -0.045 nan 8.210 nan 0.000 0.422 467 N N 5.446 124.163 118.700 0.027 0.000 2.572 467 N HA 0.391 5.131 4.740 -0.001 0.000 0.287 467 N C -1.926 173.660 175.510 0.128 0.000 1.136 467 N CA -0.446 52.693 53.050 0.149 0.000 0.900 467 N CB 1.642 40.249 38.487 0.199 0.000 1.484 467 N HN 0.731 nan 8.380 nan 0.000 0.526 468 N N 1.598 120.383 118.700 0.142 0.000 2.516 468 N HA 0.027 4.766 4.740 -0.001 0.000 0.268 468 N C -1.715 173.863 175.510 0.112 0.000 1.096 468 N CA -0.311 52.801 53.050 0.103 0.000 0.954 468 N CB 1.957 40.496 38.487 0.087 0.000 1.676 468 N HN 0.524 nan 8.380 nan 0.000 0.490 469 E N 1.420 121.672 120.200 0.087 0.000 2.376 469 E HA 0.106 4.456 4.350 -0.001 0.000 0.266 469 E C -0.964 175.709 176.600 0.122 0.000 1.009 469 E CA 0.505 56.959 56.400 0.091 0.000 0.902 469 E CB 0.531 30.256 29.700 0.042 0.000 0.972 469 E HN 0.412 nan 8.360 nan 0.000 0.439 470 S N 3.267 119.071 115.700 0.174 0.000 2.399 470 S HA 0.437 4.907 4.470 -0.001 0.000 0.198 470 S C 0.076 174.817 174.600 0.235 0.000 1.294 470 S CA -0.010 58.294 58.200 0.174 0.000 1.237 470 S CB 0.495 63.780 63.200 0.142 0.000 1.286 470 S HN 0.943 nan 8.310 nan 0.000 0.404 471 G N 1.732 110.699 108.800 0.278 0.000 2.693 471 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.226 471 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.226 471 G C -0.891 174.361 174.900 0.587 0.000 1.354 471 G CA 0.090 45.417 45.100 0.378 0.000 0.873 471 G HN 1.068 nan 8.290 nan 0.000 0.562 472 Y N -3.336 117.242 120.300 0.464 0.000 2.689 472 Y HA 0.797 5.347 4.550 -0.001 0.000 0.333 472 Y C -0.356 175.781 175.900 0.395 0.000 1.208 472 Y CA -0.802 57.504 58.100 0.343 0.000 1.055 472 Y CB 0.896 39.550 38.460 0.323 0.000 1.304 472 Y HN 1.496 nan 8.280 nan 0.000 0.455 473 M N 0.690 120.479 119.600 0.315 0.000 2.658 473 M HA 0.910 5.390 4.480 -0.001 0.000 0.295 473 M C -2.212 174.270 176.300 0.304 0.000 1.248 473 M CA -0.949 54.502 55.300 0.253 0.000 0.843 473 M CB 2.357 35.127 32.600 0.283 0.000 1.749 473 M HN 0.413 nan 8.290 nan 0.000 0.464 474 V N 0.906 120.956 119.914 0.227 0.000 2.656 474 V HA 0.693 4.812 4.120 -0.001 0.000 0.307 474 V C -0.957 175.204 176.094 0.112 0.000 1.051 474 V CA -0.576 61.835 62.300 0.186 0.000 0.893 474 V CB 1.941 33.884 31.823 0.200 0.000 0.999 474 V HN 0.892 nan 8.190 nan 0.000 0.426 475 R N 1.933 122.501 120.500 0.112 0.000 2.343 475 R HA 0.705 5.044 4.340 -0.001 0.000 0.320 475 R C -0.813 175.537 176.300 0.085 0.000 0.956 475 R CA -0.022 56.130 56.100 0.087 0.000 0.836 475 R CB 1.566 31.931 30.300 0.108 0.000 1.151 475 R HN 0.816 nan 8.270 nan 0.000 0.450 476 T N 5.236 119.829 114.554 0.064 0.000 2.848 476 T HA 0.438 4.788 4.350 -0.001 0.000 0.285 476 T C -1.376 173.366 174.700 0.070 0.000 0.995 476 T CA -0.842 61.305 62.100 0.078 0.000 0.970 476 T CB 1.128 70.045 68.868 0.082 0.000 0.976 476 T HN 0.543 nan 8.240 nan 0.000 0.441 477 K N 3.741 124.193 120.400 0.086 0.000 2.502 477 K HA 0.488 4.808 4.320 -0.001 0.000 0.257 477 K C 0.155 176.819 176.600 0.107 0.000 0.938 477 K CA -0.760 55.582 56.287 0.092 0.000 0.819 477 K CB 1.594 34.151 32.500 0.095 0.000 1.333 477 K HN 0.359 nan 8.250 nan 0.000 0.434 478 I N 1.174 121.812 120.570 0.113 0.000 2.034 478 I HA -0.319 3.851 4.170 -0.001 0.000 0.228 478 I C 1.895 178.119 176.117 0.177 0.000 1.041 478 I CA 1.830 63.215 61.300 0.141 0.000 1.321 478 I CB -0.550 37.534 38.000 0.139 0.000 1.062 478 I HN 1.007 nan 8.210 nan 0.000 0.389 479 S N -0.097 115.701 115.700 0.164 0.000 4.101 479 S HA -0.439 4.031 4.470 -0.001 0.000 0.538 479 S C 1.972 176.678 174.600 0.178 0.000 1.093 479 S CA 2.133 60.428 58.200 0.158 0.000 3.504 479 S CB -1.368 61.900 63.200 0.114 0.000 2.218 479 S HN 0.504 nan 8.310 nan 0.000 0.541 480 S N 0.264 116.036 115.700 0.121 0.000 2.441 480 S HA -0.211 4.258 4.470 -0.001 0.000 0.249 480 S C 1.813 176.426 174.600 0.021 0.000 1.097 480 S CA 2.031 60.274 58.200 0.072 0.000 1.080 480 S CB -0.496 62.738 63.200 0.057 0.000 0.914 480 S HN 0.626 nan 8.310 nan 0.000 0.464 481 S N -0.738 114.957 115.700 -0.009 0.000 2.575 481 S HA 0.306 4.775 4.470 -0.001 0.000 0.215 481 S C -0.311 173.919 174.600 -0.618 0.000 0.966 481 S CA -0.006 58.020 58.200 -0.289 0.000 0.911 481 S CB 0.101 63.090 63.200 -0.352 0.000 0.780 481 S HN 0.512 nan 8.310 nan 0.000 0.514 482 Y N 0.263 120.597 120.300 0.057 0.000 2.689 482 Y HA 0.329 4.878 4.550 -0.001 0.000 0.333 482 Y C -0.261 175.675 175.900 0.061 0.000 1.190 482 Y CA -1.619 56.520 58.100 0.065 0.000 1.063 482 Y CB 0.421 38.939 38.460 0.098 0.000 1.294 482 Y HN -0.230 nan 8.280 nan 0.000 0.466 483 E N 1.586 121.943 120.200 0.261 0.000 3.254 483 E HA -0.024 4.325 4.350 -0.001 0.000 0.221 483 E C 0.273 176.948 176.600 0.125 0.000 1.079 483 E CA 1.155 57.646 56.400 0.152 0.000 0.921 483 E CB -0.533 29.242 29.700 0.126 0.000 0.947 483 E HN 0.910 nan 8.360 nan 0.000 0.554 484 G N 1.118 109.979 108.800 0.102 0.000 3.125 484 G HA2 0.472 4.432 3.960 -0.001 0.000 0.136 484 G HA3 0.472 4.432 3.960 -0.001 0.000 0.136 484 G C 0.323 175.266 174.900 0.071 0.000 1.411 484 G CA 0.615 45.769 45.100 0.090 0.000 1.130 484 G HN 0.814 nan 8.290 nan 0.000 0.701 485 G N -1.191 107.650 108.800 0.068 0.000 3.233 485 G HA2 0.305 4.265 3.960 -0.001 0.000 0.686 485 G HA3 0.305 4.265 3.960 -0.001 0.000 0.686 485 G C -0.425 174.512 174.900 0.062 0.000 1.153 485 G CA -0.063 45.071 45.100 0.057 0.000 0.853 485 G HN 1.516 nan 8.290 nan 0.000 0.582 486 V N 4.670 124.618 119.914 0.055 0.000 2.393 486 V HA 0.423 4.542 4.120 -0.001 0.000 0.257 486 V C 0.888 177.017 176.094 0.058 0.000 1.040 486 V CA 0.250 62.584 62.300 0.058 0.000 1.097 486 V CB -0.435 31.418 31.823 0.049 0.000 1.101 486 V HN 0.665 nan 8.190 nan 0.000 0.479 487 L N 7.100 128.366 121.223 0.072 0.000 2.801 487 L HA 0.616 4.955 4.340 -0.001 0.000 0.221 487 L C -1.247 175.680 176.870 0.096 0.000 1.895 487 L CA -0.475 54.412 54.840 0.079 0.000 2.760 487 L CB -0.875 41.235 42.059 0.085 0.000 2.629 487 L HN 0.291 nan 8.230 nan 0.000 0.670 488 P HA 0.216 nan 4.420 nan 0.000 0.272 488 P C 0.490 177.883 177.300 0.155 0.000 1.276 488 P CA 0.633 63.814 63.100 0.135 0.000 0.871 488 P CB 0.774 32.561 31.700 0.145 0.000 1.313 489 G N 1.988 110.891 108.800 0.171 0.000 2.298 489 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.287 489 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.287 489 G C 0.471 175.573 174.900 0.336 0.000 1.075 489 G CA 0.045 45.259 45.100 0.191 0.000 0.960 489 G HN 0.491 nan 8.290 nan 0.000 0.502 490 F N -2.634 117.361 119.950 0.074 0.000 3.109 490 F HA -0.201 4.326 4.527 -0.001 0.000 0.273 490 F C 1.595 177.461 175.800 0.110 0.000 0.900 490 F CA 1.506 59.563 58.000 0.095 0.000 0.877 490 F CB -1.153 37.913 39.000 0.111 0.000 1.092 490 F HN 2.099 nan 8.300 nan 0.000 0.521 491 G N -0.227 108.667 108.800 0.157 0.000 2.584 491 G HA2 0.057 4.016 3.960 -0.001 0.000 0.229 491 G HA3 0.057 4.016 3.960 -0.001 0.000 0.229 491 G C -0.423 174.465 174.900 -0.020 0.000 1.320 491 G CA 0.888 46.028 45.100 0.067 0.000 0.891 491 G HN 1.819 nan 8.290 nan 0.000 0.573 492 V N -2.444 117.447 119.914 -0.038 0.000 3.141 492 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 492 V C 0.847 176.865 176.094 -0.126 0.000 1.157 492 V CA -0.145 62.098 62.300 -0.094 0.000 1.041 492 V CB 1.328 33.141 31.823 -0.016 0.000 1.071 492 V HN 2.265 nan 8.190 nan 0.000 0.441 493 V N -0.250 119.551 119.914 -0.189 0.000 2.686 493 V HA 0.832 4.952 4.120 -0.001 0.000 0.295 493 V C -0.381 175.652 176.094 -0.102 0.000 1.057 493 V CA 0.131 62.304 62.300 -0.212 0.000 1.012 493 V CB 1.047 32.625 31.823 -0.408 0.000 1.006 493 V HN 1.134 nan 8.190 nan 0.000 0.477 494 D N 0.621 120.993 120.400 -0.046 0.000 2.664 494 D HA 0.731 5.370 4.640 -0.001 0.000 0.292 494 D C -0.139 176.220 176.300 0.099 0.000 1.214 494 D CA 0.458 54.499 54.000 0.068 0.000 0.932 494 D CB 2.548 43.413 40.800 0.107 0.000 1.420 494 D HN 0.993 nan 8.370 nan 0.000 0.471 495 T N -2.712 111.979 114.554 0.228 0.000 2.551 495 T HA 0.793 5.142 4.350 -0.001 0.000 0.249 495 T C -0.301 174.470 174.700 0.118 0.000 0.851 495 T CA -0.299 61.949 62.100 0.247 0.000 1.149 495 T CB 0.451 69.499 68.868 0.299 0.000 1.456 495 T HN 0.584 nan 8.240 nan 0.000 0.514 496 V N -1.658 118.230 119.914 -0.043 0.000 3.049 496 V HA 0.736 4.855 4.120 -0.001 0.000 0.309 496 V C -1.759 174.264 176.094 -0.117 0.000 1.148 496 V CA -1.345 60.885 62.300 -0.117 0.000 0.990 496 V CB 1.524 33.110 31.823 -0.394 0.000 1.039 496 V HN 1.004 nan 8.190 nan 0.000 0.430 497 Y N 2.710 122.932 120.300 -0.130 0.000 2.328 497 Y HA 0.727 5.277 4.550 -0.001 0.000 0.337 497 Y C -0.277 175.561 175.900 -0.103 0.000 0.966 497 Y CA -0.789 57.241 58.100 -0.116 0.000 1.136 497 Y CB 1.493 39.920 38.460 -0.055 0.000 1.170 497 Y HN 0.755 nan 8.280 nan 0.000 0.470 498 L N 7.031 127.979 121.223 -0.458 0.000 2.360 498 L HA 0.317 4.656 4.340 -0.001 0.000 0.276 498 L C 0.490 177.294 176.870 -0.109 0.000 1.121 498 L CA 0.159 54.855 54.840 -0.241 0.000 0.845 498 L CB 0.454 42.338 42.059 -0.291 0.000 1.143 498 L HN 0.960 nan 8.230 nan 0.000 0.452 499 T N 0.000 114.569 114.554 0.025 0.000 3.816 499 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 499 T CA 0.000 62.122 62.100 0.036 0.000 1.349 499 T CB 0.000 68.879 68.868 0.017 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658