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 3d7r_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVVNKYLLHN RSIXFKNDQD VERFFYKREI ENRKKHKQPS TLNVKANLEK DATA SEQUENCE LSLDDXQVFR FNFRHQIDKK ILYIHGGFNA LQPSPFHWRL LDKITLSTLY DATA SEQUENCE EVVLPIYPKT PEFHIDDTFQ AIQRVYDQLV SEVGHQNVVV XGDGSGGALA DATA SEQUENCE LSFVQSLLDN QQPLPNKLYL ISPILDATLS NKDISDALIE QDAVLSQFGV DATA SEQUENCE NEIXKKWANG LPLTDKRISP INGTIEGLPP VYXFGGGREX THPDXKLFEQ DATA SEQUENCE XXLQHHQYIE FYDYPKXVHD FPIYPIRQSH KAIKQIAKSI DEDVTQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.547 174.600 -0.088 0.000 1.055 9 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 9 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 10 V N 2.942 122.789 119.914 -0.112 0.000 2.392 10 V HA -0.108 4.012 4.120 -0.001 0.000 0.249 10 V C 2.149 178.124 176.094 -0.197 0.000 1.059 10 V CA 2.601 64.816 62.300 -0.142 0.000 1.051 10 V CB -0.576 31.099 31.823 -0.247 0.000 0.658 10 V HN 0.801 nan 8.190 nan 0.000 0.455 11 V N 0.754 120.536 119.914 -0.219 0.000 2.295 11 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 11 V C 2.339 178.441 176.094 0.013 0.000 1.049 11 V CA 2.442 64.700 62.300 -0.069 0.000 1.024 11 V CB -0.884 30.934 31.823 -0.007 0.000 0.648 11 V HN 0.599 nan 8.190 nan 0.000 0.447 12 N N -0.004 118.671 118.700 -0.041 0.000 2.270 12 N HA -0.138 4.601 4.740 -0.001 0.000 0.181 12 N C 1.844 177.294 175.510 -0.100 0.000 1.016 12 N CA 1.133 54.148 53.050 -0.059 0.000 0.870 12 N CB -0.288 38.166 38.487 -0.055 0.000 0.979 12 N HN 0.494 nan 8.380 nan 0.000 0.431 13 K N -0.034 120.268 120.400 -0.164 0.000 2.097 13 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 13 K C 0.370 176.691 176.600 -0.465 0.000 1.049 13 K CA 1.230 57.295 56.287 -0.370 0.000 0.933 13 K CB 0.015 32.179 32.500 -0.558 0.000 0.717 13 K HN 0.186 nan 8.250 nan 0.000 0.442 14 Y N 0.363 120.734 120.300 0.118 0.000 2.681 14 Y HA 0.199 4.747 4.550 -0.002 0.000 0.267 14 Y C -0.280 175.614 175.900 -0.010 0.000 1.166 14 Y CA -0.983 57.213 58.100 0.160 0.000 1.209 14 Y CB 0.234 38.985 38.460 0.485 0.000 1.161 14 Y HN -0.014 nan 8.280 nan 0.000 0.534 15 L N 1.798 123.042 121.223 0.035 0.000 2.540 15 L HA 0.057 4.397 4.340 -0.001 0.000 0.276 15 L C -0.557 176.225 176.870 -0.145 0.000 1.212 15 L CA 0.577 55.373 54.840 -0.073 0.000 0.893 15 L CB 0.170 42.123 42.059 -0.177 0.000 1.138 15 L HN 0.164 nan 8.230 nan 0.000 0.491 16 L N 6.445 127.586 121.223 -0.138 0.000 2.316 16 L HA 0.275 4.615 4.340 -0.001 0.000 0.280 16 L C 0.814 177.654 176.870 -0.050 0.000 1.006 16 L CA -0.548 54.228 54.840 -0.106 0.000 0.836 16 L CB 1.221 43.222 42.059 -0.098 0.000 1.221 16 L HN 0.750 nan 8.230 nan 0.000 0.418 17 H N 1.404 120.494 119.070 0.034 0.000 2.387 17 H HA -0.175 4.380 4.556 -0.002 0.000 0.299 17 H C 1.620 177.000 175.328 0.087 0.000 1.099 17 H CA 2.076 58.155 56.048 0.051 0.000 1.315 17 H CB 0.253 30.044 29.762 0.048 0.000 1.380 17 H HN 0.707 nan 8.280 nan 0.000 0.513 18 N N 0.759 119.584 118.700 0.209 0.000 2.571 18 N HA -0.092 4.648 4.740 -0.001 0.000 0.189 18 N C 0.876 176.525 175.510 0.231 0.000 1.154 18 N CA 0.612 53.783 53.050 0.202 0.000 0.907 18 N CB 0.013 38.586 38.487 0.144 0.000 0.977 18 N HN 0.326 nan 8.380 nan 0.000 0.449 19 R N -0.911 119.704 120.500 0.192 0.000 2.476 19 R HA 0.189 4.528 4.340 -0.001 0.000 0.276 19 R C -0.009 176.401 176.300 0.184 0.000 0.941 19 R CA -0.173 56.062 56.100 0.224 0.000 1.088 19 R CB 0.452 30.839 30.300 0.145 0.000 1.216 19 R HN 0.114 nan 8.270 nan 0.000 0.533 20 S N 1.610 117.376 115.700 0.109 0.000 2.549 20 S HA 0.301 4.771 4.470 -0.001 0.000 0.279 20 S C 0.400 174.796 174.600 -0.340 0.000 1.321 20 S CA -0.701 57.470 58.200 -0.049 0.000 1.054 20 S CB 0.355 63.550 63.200 -0.008 0.000 0.899 20 S HN 0.285 nan 8.310 nan 0.000 0.497 24 K N 0.694 121.259 120.400 0.276 0.000 2.186 24 K HA 0.083 4.402 4.320 -0.001 0.000 0.202 24 K C 0.042 176.646 176.600 0.007 0.000 1.052 24 K CA 1.269 57.613 56.287 0.094 0.000 0.965 24 K CB 0.036 32.569 32.500 0.055 0.000 0.746 24 K HN 0.754 nan 8.250 nan 0.000 0.457 25 N N -1.776 117.023 118.700 0.165 0.000 3.339 25 N HA 0.020 4.760 4.740 -0.001 0.000 0.275 25 N C -0.539 175.135 175.510 0.273 0.000 1.514 25 N CA -0.585 52.518 53.050 0.088 0.000 0.879 25 N CB 0.059 38.553 38.487 0.012 0.000 1.557 25 N HN -0.369 nan 8.380 nan 0.000 0.524 26 D N -0.615 119.903 120.400 0.197 0.000 2.178 26 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 26 D C 1.234 177.548 176.300 0.023 0.000 0.980 26 D CA 1.578 55.663 54.000 0.142 0.000 0.842 26 D CB -0.036 40.833 40.800 0.115 0.000 0.948 26 D HN 0.481 nan 8.370 nan 0.000 0.472 27 Q N 0.525 120.340 119.800 0.025 0.000 2.084 27 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 27 Q C 1.641 177.619 176.000 -0.037 0.000 0.978 27 Q CA 1.062 56.862 55.803 -0.004 0.000 0.844 27 Q CB -0.275 28.466 28.738 0.006 0.000 0.898 27 Q HN 0.241 nan 8.270 nan 0.000 0.426 28 D N -0.669 119.719 120.400 -0.020 0.000 2.144 28 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 28 D C 1.826 177.908 176.300 -0.363 0.000 0.984 28 D CA 0.837 54.811 54.000 -0.044 0.000 0.834 28 D CB -0.081 40.801 40.800 0.137 0.000 0.955 28 D HN 0.065 nan 8.370 nan 0.000 0.465 29 V N 1.108 120.686 119.914 -0.560 0.000 2.295 29 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 29 V C 2.263 177.943 176.094 -0.690 0.000 1.049 29 V CA 1.673 63.354 62.300 -1.031 0.000 1.024 29 V CB -0.466 30.873 31.823 -0.806 0.000 0.648 29 V HN 0.211 nan 8.190 nan 0.000 0.447 30 E N -0.055 119.983 120.200 -0.269 0.000 2.058 30 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 30 E C 2.475 179.089 176.600 0.023 0.000 0.997 30 E CA 1.332 57.713 56.400 -0.031 0.000 0.801 30 E CB -0.239 29.475 29.700 0.023 0.000 0.746 30 E HN 0.519 nan 8.360 nan 0.000 0.450 31 R N -0.054 120.434 120.500 -0.019 0.000 2.091 31 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 31 R C 2.299 178.679 176.300 0.132 0.000 1.136 31 R CA 1.308 57.440 56.100 0.054 0.000 0.959 31 R CB -0.446 29.871 30.300 0.029 0.000 0.856 31 R HN 0.180 nan 8.270 nan 0.000 0.437 32 F N 0.960 120.823 119.950 -0.145 0.000 2.069 32 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 32 F C 1.846 177.658 175.800 0.021 0.000 1.113 32 F CA 1.455 59.388 58.000 -0.111 0.000 1.214 32 F CB -0.272 38.491 39.000 -0.395 0.000 0.978 32 F HN -0.161 nan 8.300 nan 0.000 0.474 33 F N -0.455 119.541 119.950 0.077 0.000 2.126 33 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 33 F C 2.372 178.153 175.800 -0.032 0.000 1.096 33 F CA 1.325 59.320 58.000 -0.009 0.000 1.255 33 F CB -1.832 37.200 39.000 0.053 0.000 0.997 33 F HN 0.141 nan 8.300 nan 0.000 0.479 34 Y N 1.035 121.405 120.300 0.118 0.000 2.081 34 Y HA -0.322 4.228 4.550 -0.001 0.000 0.280 34 Y C 2.643 178.538 175.900 -0.008 0.000 1.163 34 Y CA 2.528 60.654 58.100 0.043 0.000 1.135 34 Y CB -0.498 37.983 38.460 0.034 0.000 0.970 34 Y HN 0.029 nan 8.280 nan 0.000 0.498 35 K N -0.320 120.139 120.400 0.099 0.000 2.032 35 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 35 K C 2.142 178.645 176.600 -0.162 0.000 1.048 35 K CA 1.576 57.843 56.287 -0.032 0.000 0.927 35 K CB -0.052 32.461 32.500 0.023 0.000 0.712 35 K HN 0.163 nan 8.250 nan 0.000 0.441 36 R N 0.842 121.201 120.500 -0.235 0.000 2.092 36 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 36 R C 2.096 178.315 176.300 -0.135 0.000 1.119 36 R CA 1.300 57.262 56.100 -0.230 0.000 0.970 36 R CB -0.616 29.480 30.300 -0.340 0.000 0.864 36 R HN 0.503 nan 8.270 nan 0.000 0.440 37 E N 0.638 120.755 120.200 -0.138 0.000 2.070 37 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 37 E C 1.920 178.432 176.600 -0.147 0.000 1.004 37 E CA 1.343 57.656 56.400 -0.146 0.000 0.805 37 E CB -0.058 29.537 29.700 -0.175 0.000 0.744 37 E HN 0.270 nan 8.360 nan 0.000 0.451 38 I N 0.759 121.208 120.570 -0.202 0.000 2.233 38 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 38 I C 2.415 178.479 176.117 -0.087 0.000 1.093 38 I CA 0.821 62.020 61.300 -0.168 0.000 1.380 38 I CB -0.207 37.652 38.000 -0.234 0.000 1.067 38 I HN 0.079 nan 8.210 nan 0.000 0.413 39 E N 0.825 120.979 120.200 -0.078 0.000 2.106 39 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 39 E C 1.800 178.399 176.600 -0.002 0.000 0.984 39 E CA 0.949 57.331 56.400 -0.030 0.000 0.806 39 E CB -0.480 29.204 29.700 -0.027 0.000 0.750 39 E HN 0.448 nan 8.360 nan 0.000 0.458 40 N N 0.845 119.538 118.700 -0.010 0.000 2.381 40 N HA -0.075 4.664 4.740 -0.001 0.000 0.182 40 N C 1.616 177.157 175.510 0.051 0.000 1.025 40 N CA 0.503 53.567 53.050 0.024 0.000 0.888 40 N CB -0.127 38.379 38.487 0.032 0.000 0.965 40 N HN 0.176 nan 8.380 nan 0.000 0.438 41 R N 0.734 121.256 120.500 0.036 0.000 2.189 41 R HA 0.070 4.409 4.340 -0.001 0.000 0.218 41 R C 0.282 176.610 176.300 0.047 0.000 1.074 41 R CA 0.519 56.651 56.100 0.052 0.000 0.991 41 R CB 0.106 30.422 30.300 0.027 0.000 0.883 41 R HN 0.219 nan 8.270 nan 0.000 0.457 42 K N 1.535 121.959 120.400 0.040 0.000 2.295 42 K HA 0.073 4.393 4.320 -0.001 0.000 0.270 42 K C 0.072 176.717 176.600 0.074 0.000 1.011 42 K CA -0.289 56.025 56.287 0.044 0.000 0.953 42 K CB 0.554 33.074 32.500 0.033 0.000 0.956 42 K HN -0.285 nan 8.250 nan 0.000 0.477 43 K N 2.534 122.975 120.400 0.069 0.000 2.447 43 K HA -0.032 4.287 4.320 -0.001 0.000 0.281 43 K C -0.158 176.533 176.600 0.152 0.000 1.031 43 K CA 0.254 56.604 56.287 0.104 0.000 1.019 43 K CB 0.208 32.751 32.500 0.072 0.000 0.918 43 K HN 0.516 nan 8.250 nan 0.000 0.476 44 H N 2.139 121.292 119.070 0.139 0.000 2.683 44 H HA 0.159 4.715 4.556 0.000 0.000 0.339 44 H C -0.530 174.929 175.328 0.219 0.000 1.081 44 H CA 0.553 56.702 56.048 0.167 0.000 1.432 44 H CB 0.548 30.445 29.762 0.226 0.000 1.462 44 H HN 0.301 nan 8.280 nan 0.000 0.557 45 K N 3.453 123.561 120.400 -0.486 0.000 2.375 45 K HA 0.173 4.493 4.320 -0.001 0.000 0.249 45 K C -0.628 175.452 176.600 -0.868 0.000 0.942 45 K CA -1.117 54.924 56.287 -0.411 0.000 0.806 45 K CB 1.902 34.242 32.500 -0.267 0.000 1.227 45 K HN 0.750 nan 8.250 nan 0.000 0.430 46 Q N 1.522 120.712 119.800 -1.016 0.000 2.386 46 Q HA 0.133 4.472 4.340 -0.001 0.000 0.282 46 Q C -2.253 173.159 176.000 -0.980 0.000 1.050 46 Q CA -1.323 53.468 55.803 -1.687 0.000 0.918 46 Q CB -0.445 27.486 28.738 -1.344 0.000 1.266 46 Q HN 0.131 nan 8.270 nan 0.000 0.423 47 P HA -0.072 nan 4.420 nan 0.000 0.265 47 P C 0.304 177.406 177.300 -0.331 0.000 1.193 47 P CA 0.238 63.055 63.100 -0.472 0.000 0.765 47 P CB 0.847 32.346 31.700 -0.335 0.000 0.823 48 S N 1.067 116.629 115.700 -0.229 0.000 2.442 48 S HA -0.151 4.319 4.470 -0.001 0.000 0.236 48 S C 1.401 175.929 174.600 -0.120 0.000 1.007 48 S CA 1.670 59.772 58.200 -0.163 0.000 0.965 48 S CB -1.254 61.875 63.200 -0.119 0.000 0.773 48 S HN 0.589 nan 8.310 nan 0.000 0.504 49 T N -1.423 113.067 114.554 -0.106 0.000 3.040 49 T HA 0.380 4.729 4.350 -0.001 0.000 0.250 49 T C 0.259 174.921 174.700 -0.063 0.000 1.058 49 T CA -0.489 61.571 62.100 -0.066 0.000 0.988 49 T CB -0.320 68.524 68.868 -0.039 0.000 0.993 49 T HN 0.272 nan 8.240 nan 0.000 0.519 50 L N 3.420 124.588 121.223 -0.092 0.000 2.313 50 L HA 0.510 4.850 4.340 -0.001 0.000 0.282 50 L C -0.211 176.627 176.870 -0.053 0.000 1.092 50 L CA -0.520 54.279 54.840 -0.069 0.000 0.831 50 L CB 0.524 42.536 42.059 -0.078 0.000 1.159 50 L HN 0.108 nan 8.230 nan 0.000 0.442 51 N N 4.199 122.881 118.700 -0.029 0.000 2.402 51 N HA 0.158 4.897 4.740 -0.001 0.000 0.252 51 N C -1.158 174.360 175.510 0.014 0.000 1.118 51 N CA -0.258 52.785 53.050 -0.012 0.000 0.945 51 N CB 0.617 39.097 38.487 -0.012 0.000 1.147 51 N HN 0.416 nan 8.380 nan 0.000 0.495 52 V N 5.400 125.342 119.914 0.046 0.000 2.408 52 V HA 0.116 4.235 4.120 -0.001 0.000 0.267 52 V C 1.373 177.519 176.094 0.088 0.000 1.047 52 V CA -0.245 62.123 62.300 0.112 0.000 0.937 52 V CB 1.052 33.004 31.823 0.214 0.000 0.999 52 V HN 0.733 nan 8.190 nan 0.000 0.472 53 K N 3.374 123.808 120.400 0.056 0.000 2.186 53 K HA 0.191 4.511 4.320 -0.001 0.000 0.202 53 K C 1.074 177.740 176.600 0.111 0.000 1.052 53 K CA 0.819 57.129 56.287 0.037 0.000 0.965 53 K CB 0.140 32.599 32.500 -0.067 0.000 0.746 53 K HN 0.771 nan 8.250 nan 0.000 0.457 54 A N 1.844 124.741 122.820 0.129 0.000 2.366 54 A HA 0.119 4.438 4.320 -0.001 0.000 0.249 54 A C -0.528 177.178 177.584 0.203 0.000 1.084 54 A CA -0.338 51.844 52.037 0.242 0.000 0.794 54 A CB -0.018 19.145 19.000 0.272 0.000 1.034 54 A HN 0.287 nan 8.150 nan 0.000 0.491 55 N N -0.644 118.157 118.700 0.167 0.000 2.513 55 N HA 0.398 5.138 4.740 -0.001 0.000 0.268 55 N C -0.755 174.777 175.510 0.038 0.000 1.180 55 N CA -0.161 52.931 53.050 0.069 0.000 0.948 55 N CB 0.760 39.248 38.487 0.002 0.000 1.083 55 N HN 0.517 nan 8.380 nan 0.000 0.455 56 L N 1.403 122.619 121.223 -0.011 0.000 2.341 56 L HA 0.381 4.721 4.340 -0.001 0.000 0.278 56 L C -0.797 176.046 176.870 -0.045 0.000 1.005 56 L CA -0.408 54.371 54.840 -0.101 0.000 0.818 56 L CB 1.343 43.347 42.059 -0.092 0.000 1.259 56 L HN 0.526 nan 8.230 nan 0.000 0.418 57 E N 4.513 124.677 120.200 -0.061 0.000 2.145 57 E HA 0.335 4.685 4.350 -0.001 0.000 0.270 57 E C -1.030 175.550 176.600 -0.034 0.000 0.906 57 E CA -0.590 55.793 56.400 -0.030 0.000 0.761 57 E CB 1.340 31.023 29.700 -0.028 0.000 1.116 57 E HN 0.400 nan 8.360 nan 0.000 0.408 58 K N 4.164 124.538 120.400 -0.043 0.000 2.357 58 K HA 0.359 4.678 4.320 -0.001 0.000 0.251 58 K C -0.485 175.983 176.600 -0.220 0.000 1.069 58 K CA -0.145 56.050 56.287 -0.154 0.000 0.994 58 K CB 0.582 33.075 32.500 -0.011 0.000 1.411 58 K HN 0.264 nan 8.250 nan 0.000 0.450 59 L N 0.610 121.660 121.223 -0.289 0.000 2.299 59 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 59 L C 0.270 177.009 176.870 -0.218 0.000 1.012 59 L CA -0.948 53.776 54.840 -0.192 0.000 0.816 59 L CB 1.813 43.797 42.059 -0.125 0.000 1.355 59 L HN 0.511 nan 8.230 nan 0.000 0.457 60 S N 0.337 115.955 115.700 -0.136 0.000 2.595 60 S HA 0.770 5.240 4.470 -0.001 0.000 0.281 60 S C -1.311 173.245 174.600 -0.074 0.000 1.117 60 S CA -0.720 57.411 58.200 -0.115 0.000 0.873 60 S CB 2.300 65.443 63.200 -0.096 0.000 1.108 60 S HN 0.419 nan 8.310 nan 0.000 0.477 61 L N 1.806 122.992 121.223 -0.060 0.000 2.457 61 L HA 0.529 4.869 4.340 -0.001 0.000 0.266 61 L C -1.097 175.752 176.870 -0.034 0.000 0.979 61 L CA 0.337 55.155 54.840 -0.038 0.000 0.857 61 L CB 0.735 42.778 42.059 -0.027 0.000 1.213 61 L HN 0.860 nan 8.230 nan 0.000 0.418 62 D N 3.689 124.072 120.400 -0.028 0.000 2.689 62 D HA -0.199 4.441 4.640 -0.001 0.000 0.237 62 D C 0.001 176.280 176.300 -0.035 0.000 1.148 62 D CA 1.562 55.546 54.000 -0.025 0.000 0.656 62 D CB -0.702 40.086 40.800 -0.020 0.000 1.050 62 D HN 0.824 nan 8.370 nan 0.000 0.426 66 V N 3.030 122.762 119.914 -0.302 0.000 2.483 66 V HA 0.558 4.678 4.120 -0.001 0.000 0.297 66 V C -0.965 174.919 176.094 -0.351 0.000 1.027 66 V CA -0.567 61.618 62.300 -0.192 0.000 0.855 66 V CB 0.951 32.725 31.823 -0.081 0.000 0.995 66 V HN 0.571 nan 8.190 nan 0.000 0.424 67 F N 3.741 123.671 119.950 -0.032 0.000 2.399 67 F HA 0.666 5.193 4.527 0.000 0.000 0.334 67 F C 0.823 176.548 175.800 -0.125 0.000 1.097 67 F CA -0.489 57.434 58.000 -0.128 0.000 1.076 67 F CB 1.263 40.114 39.000 -0.249 0.000 1.162 67 F HN 0.243 nan 8.300 nan 0.000 0.495 68 R N 2.829 123.317 120.500 -0.021 0.000 2.599 68 R HA 0.528 4.867 4.340 -0.001 0.000 0.295 68 R C -1.705 174.541 176.300 -0.090 0.000 0.963 68 R CA -0.854 55.266 56.100 0.033 0.000 0.883 68 R CB 1.912 32.237 30.300 0.043 0.000 1.171 68 R HN 0.504 nan 8.270 nan 0.000 0.450 69 F N 2.134 122.106 119.950 0.037 0.000 2.458 69 F HA 0.369 4.895 4.527 -0.002 0.000 0.336 69 F C 0.269 176.100 175.800 0.051 0.000 1.114 69 F CA -0.855 57.166 58.000 0.034 0.000 0.987 69 F CB 1.691 40.677 39.000 -0.023 0.000 1.130 69 F HN 0.567 nan 8.300 nan 0.000 0.458 70 N N 1.585 120.423 118.700 0.230 0.000 2.416 70 N HA 0.622 5.361 4.740 -0.001 0.000 0.276 70 N C -2.066 173.585 175.510 0.234 0.000 1.261 70 N CA -0.783 52.384 53.050 0.195 0.000 0.790 70 N CB 1.957 40.518 38.487 0.123 0.000 1.554 70 N HN 0.393 nan 8.380 nan 0.000 0.481 71 F N 0.552 120.517 119.950 0.025 0.000 2.556 71 F HA 0.531 5.057 4.527 -0.001 0.000 0.314 71 F C 0.341 176.131 175.800 -0.016 0.000 1.106 71 F CA -0.654 57.344 58.000 -0.003 0.000 0.911 71 F CB 1.634 40.642 39.000 0.014 0.000 1.190 71 F HN 0.703 nan 8.300 nan 0.000 0.448 72 R N 4.935 125.028 120.500 -0.680 0.000 3.516 72 R HA -0.245 4.094 4.340 -0.001 0.000 0.271 72 R C -0.193 176.024 176.300 -0.139 0.000 1.098 72 R CA 1.150 56.949 56.100 -0.501 0.000 0.732 72 R CB -2.036 27.933 30.300 -0.552 0.000 1.152 72 R HN 0.905 nan 8.270 nan 0.000 0.455 73 H N -2.032 116.975 119.070 -0.105 0.000 2.958 73 H HA -0.155 4.401 4.556 -0.000 0.000 0.274 73 H C -0.322 174.988 175.328 -0.030 0.000 1.184 73 H CA 1.438 57.455 56.048 -0.050 0.000 1.143 73 H CB -0.680 29.047 29.762 -0.059 0.000 1.297 73 H HN 0.405 nan 8.280 nan 0.000 0.356 74 Q N 0.751 120.593 119.800 0.069 0.000 2.361 74 Q HA 0.325 4.664 4.340 -0.001 0.000 0.250 74 Q C 1.828 177.856 176.000 0.045 0.000 1.023 74 Q CA 0.112 55.945 55.803 0.051 0.000 0.915 74 Q CB 0.397 29.168 28.738 0.055 0.000 1.238 74 Q HN 0.733 nan 8.270 nan 0.000 0.451 75 I N -1.506 119.075 120.570 0.019 0.000 4.541 75 I HA 0.146 4.315 4.170 -0.001 0.000 0.337 75 I C 0.637 176.735 176.117 -0.032 0.000 1.338 75 I CA -0.173 61.135 61.300 0.013 0.000 1.244 75 I CB 0.524 38.547 38.000 0.038 0.000 1.417 75 I HN 0.121 nan 8.210 nan 0.000 0.501 76 D N 1.984 122.345 120.400 -0.066 0.000 2.310 76 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 76 D C 0.302 176.515 176.300 -0.146 0.000 0.965 76 D CA 0.993 54.940 54.000 -0.090 0.000 0.879 76 D CB -0.047 40.702 40.800 -0.085 0.000 0.921 76 D HN 0.464 nan 8.370 nan 0.000 0.510 77 K N -0.108 120.151 120.400 -0.237 0.000 2.371 77 K HA 0.419 4.738 4.320 -0.001 0.000 0.251 77 K C -0.409 176.081 176.600 -0.182 0.000 0.934 77 K CA -0.923 55.139 56.287 -0.376 0.000 0.798 77 K CB 2.405 34.304 32.500 -1.003 0.000 1.204 77 K HN -0.198 nan 8.250 nan 0.000 0.427 78 K N 2.415 122.835 120.400 0.033 0.000 2.318 78 K HA 0.506 4.826 4.320 -0.001 0.000 0.249 78 K C -0.503 176.298 176.600 0.336 0.000 0.942 78 K CA -0.629 55.767 56.287 0.182 0.000 0.808 78 K CB 1.959 34.529 32.500 0.117 0.000 1.189 78 K HN 0.525 nan 8.250 nan 0.000 0.428 79 I N 2.745 123.481 120.570 0.277 0.000 2.355 79 I HA 0.125 4.295 4.170 -0.001 0.000 0.288 79 I C -0.417 175.809 176.117 0.182 0.000 0.999 79 I CA -1.113 60.302 61.300 0.192 0.000 1.163 79 I CB 1.267 39.312 38.000 0.075 0.000 1.316 79 I HN 0.248 nan 8.210 nan 0.000 0.454 80 L N 8.719 130.056 121.223 0.189 0.000 2.342 80 L HA 0.204 4.544 4.340 -0.001 0.000 0.285 80 L C -1.085 175.858 176.870 0.122 0.000 1.095 80 L CA 0.162 55.103 54.840 0.169 0.000 0.843 80 L CB -0.234 41.950 42.059 0.208 0.000 1.201 80 L HN 0.394 nan 8.230 nan 0.000 0.445 81 Y N 5.972 126.287 120.300 0.025 0.000 2.335 81 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 81 Y C -0.303 175.587 175.900 -0.017 0.000 0.987 81 Y CA -0.851 57.236 58.100 -0.022 0.000 1.140 81 Y CB 0.832 39.243 38.460 -0.082 0.000 1.173 81 Y HN 0.405 nan 8.280 nan 0.000 0.486 82 I N 7.190 127.527 120.570 -0.389 0.000 2.306 82 I HA 0.113 4.283 4.170 -0.001 0.000 0.288 82 I C -0.067 175.894 176.117 -0.260 0.000 1.036 82 I CA -0.627 60.527 61.300 -0.243 0.000 1.221 82 I CB -0.211 37.577 38.000 -0.354 0.000 1.385 82 I HN 0.711 nan 8.210 nan 0.000 0.472 83 H N 3.645 122.738 119.070 0.038 0.000 2.629 83 H HA 0.614 5.170 4.556 0.000 0.000 0.357 83 H C 0.615 175.841 175.328 -0.169 0.000 1.121 83 H CA -0.522 55.455 56.048 -0.118 0.000 1.406 83 H CB 0.594 30.125 29.762 -0.385 0.000 1.456 83 H HN 0.622 nan 8.280 nan 0.000 0.579 84 G N -0.359 108.379 108.800 -0.104 0.000 2.651 84 G HA2 0.414 4.374 3.960 -0.001 0.000 0.260 84 G HA3 0.414 4.374 3.960 -0.001 0.000 0.260 84 G C 0.618 175.493 174.900 -0.041 0.000 1.216 84 G CA -0.624 44.413 45.100 -0.104 0.000 0.913 84 G HN 1.507 nan 8.290 nan 0.000 0.535 85 G N -2.141 106.455 108.800 -0.341 0.000 2.407 85 G HA2 0.168 4.127 3.960 -0.001 0.000 0.210 85 G HA3 0.168 4.127 3.960 -0.001 0.000 0.210 85 G C 0.390 175.243 174.900 -0.079 0.000 1.015 85 G CA 0.284 45.271 45.100 -0.189 0.000 0.807 85 G HN 1.326 nan 8.290 nan 0.000 0.539 86 F N -0.017 119.957 119.950 0.041 0.000 3.006 86 F HA -0.239 4.288 4.527 -0.001 0.000 0.289 86 F C 1.129 176.856 175.800 -0.121 0.000 0.772 86 F CA 0.803 58.790 58.000 -0.022 0.000 1.162 86 F CB -2.337 36.699 39.000 0.061 0.000 1.382 86 F HN 0.434 nan 8.300 nan 0.000 0.406 87 N N -2.581 116.054 118.700 -0.109 0.000 2.782 87 N HA -0.227 4.513 4.740 -0.001 0.000 0.251 87 N C 0.828 176.349 175.510 0.018 0.000 1.101 87 N CA 1.097 54.016 53.050 -0.218 0.000 0.764 87 N CB -1.322 36.584 38.487 -0.968 0.000 1.122 87 N HN 0.791 nan 8.380 nan 0.000 0.561 88 A N -0.636 122.294 122.820 0.183 0.000 2.027 88 A HA 0.383 4.702 4.320 -0.001 0.000 0.196 88 A C 0.691 178.394 177.584 0.198 0.000 1.573 88 A CA -0.001 52.194 52.037 0.263 0.000 1.097 88 A CB 0.569 19.904 19.000 0.559 0.000 1.196 88 A HN 0.097 nan 8.150 nan 0.000 0.462 89 L N 1.495 122.873 121.223 0.258 0.000 2.357 89 L HA 0.359 4.698 4.340 -0.001 0.000 0.273 89 L C 0.097 177.045 176.870 0.129 0.000 1.080 89 L CA -0.884 54.079 54.840 0.205 0.000 0.803 89 L CB 1.050 43.285 42.059 0.293 0.000 1.174 89 L HN 0.310 nan 8.230 nan 0.000 0.443 90 Q N 1.646 121.468 119.800 0.036 0.000 2.308 90 Q HA 0.357 4.696 4.340 -0.001 0.000 0.207 90 Q C -2.227 173.608 176.000 -0.274 0.000 1.035 90 Q CA -1.808 53.892 55.803 -0.172 0.000 1.008 90 Q CB 0.152 28.776 28.738 -0.190 0.000 1.168 90 Q HN 0.294 nan 8.270 nan 0.000 0.565 91 P HA -0.025 nan 4.420 nan 0.000 0.266 91 P C -0.348 177.074 177.300 0.204 0.000 1.195 91 P CA 0.285 63.157 63.100 -0.380 0.000 0.768 91 P CB 0.518 31.914 31.700 -0.507 0.000 0.838 92 S N 4.351 120.295 115.700 0.407 0.000 2.585 92 S HA 0.168 4.638 4.470 -0.001 0.000 0.273 92 S C -1.167 173.608 174.600 0.290 0.000 1.339 92 S CA -1.358 56.960 58.200 0.197 0.000 1.028 92 S CB -0.223 62.925 63.200 -0.086 0.000 0.906 92 S HN 0.309 nan 8.310 nan 0.000 0.528 93 P HA -0.081 nan 4.420 nan 0.000 0.219 93 P C 1.019 178.524 177.300 0.342 0.000 1.146 93 P CA 1.142 64.374 63.100 0.220 0.000 0.808 93 P CB -0.100 31.669 31.700 0.116 0.000 0.779 94 F N -0.495 119.401 119.950 -0.090 0.000 2.325 94 F HA -0.052 4.473 4.527 -0.003 0.000 0.299 94 F C 2.468 178.118 175.800 -0.249 0.000 1.090 94 F CA 0.532 58.396 58.000 -0.226 0.000 1.392 94 F CB -1.602 37.163 39.000 -0.391 0.000 1.053 94 F HN 0.112 nan 8.300 nan 0.000 0.521 95 H N -2.739 116.361 119.070 0.049 0.000 2.357 95 H HA -0.189 4.366 4.556 -0.001 0.000 0.301 95 H C 1.925 177.106 175.328 -0.245 0.000 1.082 95 H CA 1.730 57.686 56.048 -0.153 0.000 1.342 95 H CB -0.322 29.341 29.762 -0.164 0.000 1.389 95 H HN 0.143 nan 8.280 nan 0.000 0.511 96 W N 1.061 122.330 121.300 -0.051 0.000 2.335 96 W HA -0.155 4.507 4.660 0.003 0.000 0.311 96 W C 2.796 179.193 176.519 -0.203 0.000 1.213 96 W CA 1.502 58.790 57.345 -0.094 0.000 1.274 96 W CB -0.182 29.265 29.460 -0.022 0.000 1.148 96 W HN 0.094 nan 8.180 nan 0.000 0.498 97 R N 0.041 120.557 120.500 0.027 0.000 2.075 97 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 97 R C 2.175 178.313 176.300 -0.270 0.000 1.126 97 R CA 1.578 57.600 56.100 -0.130 0.000 0.963 97 R CB -0.768 29.409 30.300 -0.205 0.000 0.858 97 R HN 0.167 nan 8.270 nan 0.000 0.435 98 L N 0.835 121.864 121.223 -0.323 0.000 2.012 98 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 98 L C 1.830 178.405 176.870 -0.491 0.000 1.073 98 L CA 1.671 56.272 54.840 -0.398 0.000 0.748 98 L CB -0.576 41.254 42.059 -0.383 0.000 0.891 98 L HN 0.190 nan 8.230 nan 0.000 0.431 99 L N -0.163 120.673 121.223 -0.645 0.000 2.046 99 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 99 L C 2.309 178.686 176.870 -0.822 0.000 1.077 99 L CA 1.956 56.261 54.840 -0.893 0.000 0.747 99 L CB -1.141 40.144 42.059 -1.291 0.000 0.896 99 L HN 0.397 nan 8.230 nan 0.000 0.432 100 D N -0.315 119.680 120.400 -0.675 0.000 2.106 100 D HA -0.211 4.429 4.640 -0.001 0.000 0.191 100 D C 2.127 178.240 176.300 -0.312 0.000 0.997 100 D CA 1.400 55.180 54.000 -0.367 0.000 0.834 100 D CB 0.118 40.833 40.800 -0.142 0.000 0.956 100 D HN 0.172 nan 8.370 nan 0.000 0.448 101 K N -0.133 120.083 120.400 -0.307 0.000 2.063 101 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 101 K C 2.446 178.882 176.600 -0.273 0.000 1.048 101 K CA 0.968 57.094 56.287 -0.268 0.000 0.928 101 K CB -0.274 32.075 32.500 -0.252 0.000 0.713 101 K HN 0.332 nan 8.250 nan 0.000 0.442 102 I N 1.139 121.514 120.570 -0.324 0.000 2.226 102 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 102 I C 2.269 178.246 176.117 -0.232 0.000 1.100 102 I CA 1.250 62.369 61.300 -0.302 0.000 1.374 102 I CB -0.522 37.266 38.000 -0.354 0.000 1.057 102 I HN 0.177 nan 8.210 nan 0.000 0.413 103 T N 1.181 115.596 114.554 -0.232 0.000 2.652 103 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 103 T C 1.833 176.490 174.700 -0.072 0.000 1.039 103 T CA 1.429 63.469 62.100 -0.100 0.000 1.153 103 T CB -0.334 68.502 68.868 -0.053 0.000 0.863 103 T HN 0.101 nan 8.240 nan 0.000 0.428 104 L N 0.946 122.038 121.223 -0.217 0.000 2.141 104 L HA 0.005 4.345 4.340 -0.001 0.000 0.209 104 L C 2.693 179.472 176.870 -0.151 0.000 1.094 104 L CA 1.371 55.998 54.840 -0.355 0.000 0.763 104 L CB -0.634 41.053 42.059 -0.620 0.000 0.908 104 L HN 0.176 nan 8.230 nan 0.000 0.437 105 S N -1.646 113.974 115.700 -0.133 0.000 2.395 105 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 105 S C 1.935 176.513 174.600 -0.037 0.000 1.027 105 S CA 1.372 59.523 58.200 -0.083 0.000 0.965 105 S CB -0.292 62.838 63.200 -0.117 0.000 0.812 105 S HN 0.660 nan 8.310 nan 0.000 0.482 106 T N -0.039 114.486 114.554 -0.049 0.000 3.044 106 T HA 0.264 4.613 4.350 -0.001 0.000 0.255 106 T C 0.891 175.714 174.700 0.205 0.000 1.073 106 T CA 0.092 62.190 62.100 -0.003 0.000 1.125 106 T CB -0.587 68.160 68.868 -0.202 0.000 0.908 106 T HN 0.281 nan 8.240 nan 0.000 0.480 107 L N 0.071 121.406 121.223 0.186 0.000 3.843 107 L HA -0.183 4.156 4.340 -0.001 0.000 0.411 107 L C -0.724 176.305 176.870 0.264 0.000 1.205 107 L CA 0.018 54.994 54.840 0.226 0.000 0.945 107 L CB -2.331 39.838 42.059 0.183 0.000 1.929 107 L HN 0.358 nan 8.230 nan 0.000 0.934 108 Y N 0.134 120.445 120.300 0.019 0.000 2.354 108 Y HA 0.373 4.923 4.550 -0.001 0.000 0.322 108 Y C 1.048 176.974 175.900 0.044 0.000 1.253 108 Y CA -1.271 56.842 58.100 0.022 0.000 1.272 108 Y CB 0.745 39.201 38.460 -0.006 0.000 1.255 108 Y HN 0.071 nan 8.280 nan 0.000 0.500 109 E N 1.479 121.788 120.200 0.182 0.000 2.257 109 E HA 0.351 4.700 4.350 -0.001 0.000 0.278 109 E C -1.407 175.303 176.600 0.183 0.000 1.049 109 E CA -0.306 56.192 56.400 0.164 0.000 0.876 109 E CB 0.545 30.314 29.700 0.116 0.000 1.035 109 E HN 0.398 nan 8.360 nan 0.000 0.419 110 V N 5.566 125.590 119.914 0.183 0.000 2.432 110 V HA 0.180 4.299 4.120 -0.001 0.000 0.275 110 V C -0.156 176.081 176.094 0.239 0.000 1.043 110 V CA -0.631 61.757 62.300 0.147 0.000 0.925 110 V CB 1.453 33.249 31.823 -0.046 0.000 0.985 110 V HN 0.492 nan 8.190 nan 0.000 0.466 111 V N 6.606 126.639 119.914 0.197 0.000 2.384 111 V HA 0.401 4.520 4.120 -0.001 0.000 0.287 111 V C -0.351 175.862 176.094 0.199 0.000 1.020 111 V CA -0.515 61.899 62.300 0.190 0.000 0.850 111 V CB 1.560 33.467 31.823 0.139 0.000 0.987 111 V HN 0.649 nan 8.190 nan 0.000 0.436 112 L N 9.190 130.543 121.223 0.218 0.000 2.335 112 L HA 0.605 4.945 4.340 -0.001 0.000 0.268 112 L C -2.372 174.620 176.870 0.203 0.000 1.037 112 L CA -1.896 53.068 54.840 0.206 0.000 0.895 112 L CB 1.384 43.537 42.059 0.155 0.000 1.266 112 L HN 0.380 nan 8.230 nan 0.000 0.439 113 P HA 0.136 nan 4.420 nan 0.000 0.276 113 P C -0.511 176.873 177.300 0.140 0.000 1.235 113 P CA -0.242 62.939 63.100 0.136 0.000 0.772 113 P CB 1.037 32.809 31.700 0.119 0.000 0.871 114 I N 5.014 125.620 120.570 0.060 0.000 2.227 114 I HA 0.092 4.262 4.170 -0.001 0.000 0.297 114 I C 0.686 176.724 176.117 -0.131 0.000 1.173 114 I CA -0.978 60.283 61.300 -0.064 0.000 1.356 114 I CB -1.905 36.099 38.000 0.007 0.000 1.485 114 I HN 0.330 nan 8.210 nan 0.000 0.604 115 Y N 4.989 125.279 120.300 -0.016 0.000 2.379 115 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 115 Y C -2.332 173.516 175.900 -0.086 0.000 1.238 115 Y CA -3.645 54.402 58.100 -0.090 0.000 1.405 115 Y CB -0.934 37.435 38.460 -0.151 0.000 1.310 115 Y HN 0.295 nan 8.280 nan 0.000 0.569 116 P HA 0.014 nan 4.420 nan 0.000 0.264 116 P C -0.805 176.614 177.300 0.198 0.000 1.183 116 P CA 0.283 63.360 63.100 -0.037 0.000 0.763 116 P CB 0.514 32.081 31.700 -0.221 0.000 0.807 117 K N 1.555 122.086 120.400 0.218 0.000 2.267 117 K HA 0.446 4.766 4.320 -0.001 0.000 0.246 117 K C 0.250 176.995 176.600 0.241 0.000 0.954 117 K CA -0.608 55.799 56.287 0.201 0.000 0.824 117 K CB 1.284 33.835 32.500 0.085 0.000 1.167 117 K HN 0.232 nan 8.250 nan 0.000 0.431 118 T N 2.434 117.108 114.554 0.200 0.000 2.868 118 T HA 0.162 4.511 4.350 -0.001 0.000 0.292 118 T C -1.524 173.194 174.700 0.030 0.000 1.028 118 T CA -1.534 60.619 62.100 0.088 0.000 1.059 118 T CB 0.557 69.546 68.868 0.202 0.000 0.991 118 T HN 0.299 nan 8.240 nan 0.000 0.531 119 P HA 0.077 nan 4.420 nan 0.000 0.240 119 P C 0.920 178.019 177.300 -0.337 0.000 1.190 119 P CA 0.519 63.450 63.100 -0.282 0.000 0.781 119 P CB 0.300 31.760 31.700 -0.400 0.000 0.931 120 E N -0.671 119.316 120.200 -0.355 0.000 2.072 120 E HA -0.049 4.300 4.350 -0.001 0.000 0.190 120 E C 0.020 176.037 176.600 -0.972 0.000 0.982 120 E CA 0.711 56.731 56.400 -0.634 0.000 0.803 120 E CB -0.082 29.170 29.700 -0.747 0.000 0.755 120 E HN 0.103 nan 8.360 nan 0.000 0.453 121 F N -0.881 118.857 119.950 -0.354 0.000 2.509 121 F HA 0.451 4.977 4.527 -0.001 0.000 0.334 121 F C 0.140 175.634 175.800 -0.511 0.000 1.060 121 F CA -0.716 57.059 58.000 -0.374 0.000 0.997 121 F CB 1.342 40.298 39.000 -0.074 0.000 1.271 121 F HN -0.054 nan 8.300 nan 0.000 0.488 122 H N -0.594 118.620 119.070 0.239 0.000 2.906 122 H HA 0.364 4.919 4.556 -0.000 0.000 0.337 122 H C 0.981 176.110 175.328 -0.331 0.000 1.257 122 H CA -0.846 55.158 56.048 -0.073 0.000 1.192 122 H CB 1.598 31.288 29.762 -0.120 0.000 1.912 122 H HN 0.635 nan 8.280 nan 0.000 0.573 123 I N 0.498 120.542 120.570 -0.875 0.000 2.113 123 I HA -0.395 3.775 4.170 -0.001 0.000 0.242 123 I C 0.932 176.963 176.117 -0.144 0.000 1.057 123 I CA 2.084 62.782 61.300 -1.003 0.000 1.314 123 I CB 0.014 37.370 38.000 -1.074 0.000 1.022 123 I HN 0.599 nan 8.210 nan 0.000 0.408 124 D N 0.857 121.235 120.400 -0.038 0.000 2.144 124 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 124 D C 1.847 178.216 176.300 0.115 0.000 0.978 124 D CA 1.304 55.355 54.000 0.086 0.000 0.833 124 D CB -0.481 40.349 40.800 0.049 0.000 0.961 124 D HN 0.490 nan 8.370 nan 0.000 0.470 125 D N 0.144 120.609 120.400 0.108 0.000 2.104 125 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 125 D C 1.917 178.259 176.300 0.070 0.000 0.994 125 D CA 1.213 55.268 54.000 0.091 0.000 0.830 125 D CB -0.352 40.531 40.800 0.138 0.000 0.959 125 D HN 0.181 nan 8.370 nan 0.000 0.452 126 T N 0.668 115.289 114.554 0.111 0.000 2.674 126 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 126 T C 1.840 176.476 174.700 -0.107 0.000 1.039 126 T CA 0.777 62.901 62.100 0.040 0.000 1.150 126 T CB -0.403 68.565 68.868 0.167 0.000 0.864 126 T HN 0.036 nan 8.240 nan 0.000 0.427 127 F N 1.727 121.721 119.950 0.073 0.000 2.186 127 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 127 F C 2.674 178.491 175.800 0.028 0.000 1.090 127 F CA 0.733 58.757 58.000 0.039 0.000 1.307 127 F CB -0.652 38.400 39.000 0.086 0.000 1.019 127 F HN 0.192 nan 8.300 nan 0.000 0.489 128 Q N -0.267 119.652 119.800 0.198 0.000 2.124 128 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 128 Q C 2.517 178.561 176.000 0.073 0.000 0.977 128 Q CA 1.421 57.302 55.803 0.130 0.000 0.850 128 Q CB -0.468 28.326 28.738 0.093 0.000 0.901 128 Q HN 0.422 nan 8.270 nan 0.000 0.429 129 A N 1.005 123.842 122.820 0.029 0.000 1.902 129 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 129 A C 2.045 179.605 177.584 -0.041 0.000 1.181 129 A CA 1.116 53.150 52.037 -0.005 0.000 0.623 129 A CB -0.606 18.388 19.000 -0.009 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 I N -0.851 119.641 120.570 -0.130 0.000 2.226 130 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 130 I C 2.750 178.663 176.117 -0.341 0.000 1.100 130 I CA 1.754 62.848 61.300 -0.344 0.000 1.374 130 I CB -0.362 37.264 38.000 -0.622 0.000 1.057 130 I HN 0.394 nan 8.210 nan 0.000 0.413 131 Q N 1.437 121.188 119.800 -0.081 0.000 2.077 131 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 131 Q C 2.235 178.367 176.000 0.220 0.000 0.989 131 Q CA 1.928 57.896 55.803 0.275 0.000 0.853 131 Q CB -0.152 28.780 28.738 0.323 0.000 0.907 131 Q HN 0.332 nan 8.270 nan 0.000 0.418 132 R N -0.962 119.605 120.500 0.113 0.000 2.073 132 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 132 R C 2.373 178.721 176.300 0.080 0.000 1.134 132 R CA 1.409 57.561 56.100 0.087 0.000 0.952 132 R CB -0.702 29.626 30.300 0.047 0.000 0.850 132 R HN 0.260 nan 8.270 nan 0.000 0.433 133 V N 0.276 120.225 119.914 0.058 0.000 2.427 133 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 133 V C 1.851 178.009 176.094 0.107 0.000 1.051 133 V CA 1.560 63.893 62.300 0.056 0.000 1.048 133 V CB -0.415 31.428 31.823 0.033 0.000 0.666 133 V HN 0.325 nan 8.190 nan 0.000 0.456 134 Y N 1.442 121.763 120.300 0.035 0.000 2.128 134 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 134 Y C 2.286 178.274 175.900 0.147 0.000 1.154 134 Y CA 2.395 60.580 58.100 0.142 0.000 1.149 134 Y CB -0.435 38.231 38.460 0.345 0.000 0.976 134 Y HN 0.397 nan 8.280 nan 0.000 0.505 135 D N -0.027 120.464 120.400 0.151 0.000 2.104 135 D HA -0.247 4.393 4.640 -0.001 0.000 0.194 135 D C 2.149 178.430 176.300 -0.032 0.000 0.994 135 D CA 1.615 55.636 54.000 0.036 0.000 0.830 135 D CB -0.602 40.265 40.800 0.112 0.000 0.959 135 D HN 0.566 nan 8.370 nan 0.000 0.452 136 Q N 0.271 120.071 119.800 0.000 0.000 2.014 136 Q HA -0.183 4.157 4.340 -0.001 0.000 0.207 136 Q C 2.406 178.383 176.000 -0.037 0.000 0.993 136 Q CA 1.305 57.102 55.803 -0.010 0.000 0.850 136 Q CB -0.220 28.521 28.738 0.005 0.000 0.916 136 Q HN 0.292 nan 8.270 nan 0.000 0.417 137 L N -0.122 121.069 121.223 -0.053 0.000 2.017 137 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 137 L C 2.524 179.328 176.870 -0.110 0.000 1.073 137 L CA 0.942 55.744 54.840 -0.063 0.000 0.745 137 L CB -0.594 41.444 42.059 -0.035 0.000 0.894 137 L HN 0.167 nan 8.230 nan 0.000 0.432 138 V N 0.204 119.984 119.914 -0.222 0.000 2.392 138 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 138 V C 2.755 178.804 176.094 -0.075 0.000 1.059 138 V CA 2.103 64.291 62.300 -0.186 0.000 1.051 138 V CB -0.588 31.054 31.823 -0.301 0.000 0.658 138 V HN 0.664 nan 8.190 nan 0.000 0.455 139 S N -0.510 115.153 115.700 -0.062 0.000 2.423 139 S HA -0.191 4.279 4.470 -0.001 0.000 0.231 139 S C 1.733 176.320 174.600 -0.022 0.000 1.014 139 S CA 1.512 59.695 58.200 -0.028 0.000 0.965 139 S CB -0.313 62.875 63.200 -0.019 0.000 0.785 139 S HN 0.737 nan 8.310 nan 0.000 0.495 140 E N 0.619 120.803 120.200 -0.028 0.000 2.051 140 E HA -0.002 4.348 4.350 -0.001 0.000 0.189 140 E C 1.830 178.417 176.600 -0.020 0.000 0.979 140 E CA 1.436 57.824 56.400 -0.020 0.000 0.803 140 E CB 0.094 29.784 29.700 -0.017 0.000 0.761 140 E HN 0.645 nan 8.360 nan 0.000 0.451 141 V N -3.961 115.938 119.914 -0.025 0.000 3.382 141 V HA 0.491 4.611 4.120 -0.001 0.000 0.296 141 V C 0.399 176.478 176.094 -0.024 0.000 1.529 141 V CA 0.007 62.291 62.300 -0.027 0.000 1.048 141 V CB 0.288 32.089 31.823 -0.036 0.000 0.878 141 V HN 0.217 nan 8.190 nan 0.000 0.442 142 G N 2.110 110.904 108.800 -0.010 0.000 2.705 142 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 142 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 142 G C 0.396 175.308 174.900 0.021 0.000 1.285 142 G CA 0.307 45.424 45.100 0.027 0.000 0.800 142 G HN 1.272 nan 8.290 nan 0.000 0.611 143 H N 0.928 119.991 119.070 -0.012 0.000 2.421 143 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 143 H C 2.190 177.566 175.328 0.081 0.000 1.087 143 H CA 1.998 58.064 56.048 0.029 0.000 1.330 143 H CB -0.147 29.663 29.762 0.080 0.000 1.388 143 H HN 0.772 nan 8.280 nan 0.000 0.526 144 Q N 1.068 120.487 119.800 -0.634 0.000 2.437 144 Q HA -0.091 4.249 4.340 -0.001 0.000 0.210 144 Q C 0.272 176.202 176.000 -0.116 0.000 0.972 144 Q CA 0.896 56.455 55.803 -0.406 0.000 0.903 144 Q CB -0.285 28.222 28.738 -0.386 0.000 0.967 144 Q HN 0.429 nan 8.270 nan 0.000 0.486 145 N N 0.336 118.993 118.700 -0.071 0.000 2.214 145 N HA 0.187 4.927 4.740 -0.001 0.000 0.214 145 N C -0.908 174.628 175.510 0.042 0.000 1.132 145 N CA 0.027 53.058 53.050 -0.031 0.000 0.856 145 N CB 1.477 39.923 38.487 -0.069 0.000 1.020 145 N HN -0.015 nan 8.380 nan 0.000 0.509 146 V N 1.167 121.145 119.914 0.105 0.000 2.495 146 V HA 0.452 4.571 4.120 -0.001 0.000 0.298 146 V C 0.064 176.322 176.094 0.274 0.000 1.031 146 V CA -0.757 61.657 62.300 0.191 0.000 0.871 146 V CB 2.492 34.417 31.823 0.170 0.000 0.988 146 V HN -0.264 nan 8.190 nan 0.000 0.432 147 V N 5.218 125.313 119.914 0.301 0.000 2.628 147 V HA 0.600 4.720 4.120 -0.001 0.000 0.306 147 V C -0.013 176.242 176.094 0.268 0.000 1.045 147 V CA -0.415 62.057 62.300 0.287 0.000 0.905 147 V CB 2.181 34.139 31.823 0.225 0.000 0.997 147 V HN 0.641 nan 8.190 nan 0.000 0.436 151 D N -0.194 120.059 120.400 -0.245 0.000 2.575 151 D HA 0.643 5.283 4.640 -0.001 0.000 0.236 151 D C 0.904 177.154 176.300 -0.084 0.000 1.075 151 D CA 0.355 54.304 54.000 -0.084 0.000 0.860 151 D CB 1.797 42.620 40.800 0.038 0.000 1.475 151 D HN 1.839 nan 8.370 nan 0.000 0.474 152 G N 1.985 110.753 108.800 -0.054 0.000 2.583 152 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.292 152 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.292 152 G C 1.122 175.997 174.900 -0.042 0.000 1.203 152 G CA 1.601 46.716 45.100 0.025 0.000 0.987 152 G HN 1.253 nan 8.290 nan 0.000 0.554 153 S N 0.386 116.000 115.700 -0.144 0.000 2.419 153 S HA 0.069 4.538 4.470 -0.001 0.000 0.235 153 S C 2.500 176.960 174.600 -0.233 0.000 1.019 153 S CA 1.969 60.065 58.200 -0.174 0.000 0.982 153 S CB -0.808 62.248 63.200 -0.240 0.000 0.789 153 S HN 2.078 nan 8.310 nan 0.000 0.490 154 G N 1.212 109.863 108.800 -0.248 0.000 2.422 154 G HA2 0.149 4.109 3.960 -0.001 0.000 0.218 154 G HA3 0.149 4.109 3.960 -0.001 0.000 0.218 154 G C 1.364 176.120 174.900 -0.239 0.000 1.140 154 G CA 0.508 45.431 45.100 -0.296 0.000 0.775 154 G HN 0.647 nan 8.290 nan 0.000 0.545 155 G N 1.056 109.756 108.800 -0.167 0.000 2.402 155 G HA2 0.091 4.051 3.960 -0.001 0.000 0.216 155 G HA3 0.091 4.051 3.960 -0.001 0.000 0.216 155 G C 2.030 176.868 174.900 -0.104 0.000 1.162 155 G CA 1.405 46.434 45.100 -0.119 0.000 0.777 155 G HN 0.572 nan 8.290 nan 0.000 0.539 156 A N 0.785 123.548 122.820 -0.095 0.000 1.883 156 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 156 A C 2.433 180.024 177.584 0.011 0.000 1.186 156 A CA 1.311 53.315 52.037 -0.055 0.000 0.624 156 A CB -0.477 18.507 19.000 -0.027 0.000 0.822 156 A HN 0.342 nan 8.150 nan 0.000 0.444 157 L N -0.917 120.271 121.223 -0.059 0.000 2.042 157 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 157 L C 3.150 180.091 176.870 0.118 0.000 1.076 157 L CA 1.218 56.051 54.840 -0.011 0.000 0.749 157 L CB -0.729 41.090 42.059 -0.400 0.000 0.893 157 L HN 0.482 nan 8.230 nan 0.000 0.432 158 A N 0.115 122.929 122.820 -0.011 0.000 1.858 158 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 158 A C 2.198 179.845 177.584 0.104 0.000 1.190 158 A CA 1.821 53.888 52.037 0.051 0.000 0.617 158 A CB -0.743 18.235 19.000 -0.038 0.000 0.827 158 A HN 0.327 nan 8.150 nan 0.000 0.443 159 L N -0.059 121.181 121.223 0.028 0.000 2.017 159 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 159 L C 2.597 179.475 176.870 0.014 0.000 1.073 159 L CA 2.753 57.590 54.840 -0.005 0.000 0.745 159 L CB -0.921 41.066 42.059 -0.120 0.000 0.894 159 L HN 0.360 nan 8.230 nan 0.000 0.432 160 S N -1.232 114.507 115.700 0.065 0.000 2.383 160 S HA -0.275 4.195 4.470 -0.001 0.000 0.229 160 S C 2.076 176.655 174.600 -0.035 0.000 1.030 160 S CA 1.620 59.839 58.200 0.031 0.000 1.002 160 S CB -0.769 62.534 63.200 0.172 0.000 0.829 160 S HN 0.554 nan 8.310 nan 0.000 0.467 161 F N 2.013 121.976 119.950 0.022 0.000 2.146 161 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 161 F C 2.056 177.777 175.800 -0.132 0.000 1.096 161 F CA 1.417 59.397 58.000 -0.033 0.000 1.275 161 F CB -0.651 38.413 39.000 0.107 0.000 1.008 161 F HN 0.080 nan 8.300 nan 0.000 0.480 162 V N 0.514 120.261 119.914 -0.278 0.000 2.427 162 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 162 V C 2.294 178.212 176.094 -0.292 0.000 1.051 162 V CA 2.107 64.187 62.300 -0.366 0.000 1.048 162 V CB -0.824 30.924 31.823 -0.125 0.000 0.666 162 V HN 0.398 nan 8.190 nan 0.000 0.456 163 Q N -0.450 119.231 119.800 -0.199 0.000 2.124 163 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 163 Q C 2.554 178.423 176.000 -0.219 0.000 0.977 163 Q CA 1.826 57.530 55.803 -0.165 0.000 0.850 163 Q CB -0.312 28.356 28.738 -0.116 0.000 0.901 163 Q HN 0.614 nan 8.270 nan 0.000 0.429 164 S N 0.517 116.039 115.700 -0.297 0.000 2.359 164 S HA -0.137 4.333 4.470 -0.001 0.000 0.224 164 S C 1.904 176.317 174.600 -0.311 0.000 1.035 164 S CA 0.927 58.943 58.200 -0.307 0.000 1.018 164 S CB -0.222 62.771 63.200 -0.346 0.000 0.876 164 S HN 0.299 nan 8.310 nan 0.000 0.448 165 L N 0.732 121.678 121.223 -0.462 0.000 2.012 165 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 165 L C 2.563 179.302 176.870 -0.218 0.000 1.073 165 L CA 1.291 55.901 54.840 -0.383 0.000 0.748 165 L CB -0.691 41.046 42.059 -0.536 0.000 0.891 165 L HN 0.365 nan 8.230 nan 0.000 0.431 166 L N 0.079 121.184 121.223 -0.197 0.000 2.012 166 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 166 L C 2.058 178.866 176.870 -0.104 0.000 1.073 166 L CA 1.955 56.721 54.840 -0.123 0.000 0.748 166 L CB -0.786 41.211 42.059 -0.104 0.000 0.891 166 L HN 0.209 nan 8.230 nan 0.000 0.431 167 D N -0.372 119.958 120.400 -0.117 0.000 2.218 167 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 167 D C 1.348 177.597 176.300 -0.085 0.000 0.976 167 D CA 1.041 54.983 54.000 -0.096 0.000 0.853 167 D CB -0.245 40.492 40.800 -0.106 0.000 0.939 167 D HN 0.471 nan 8.370 nan 0.000 0.481 168 N N 0.591 119.231 118.700 -0.099 0.000 2.268 168 N HA 0.008 4.748 4.740 -0.001 0.000 0.204 168 N C -0.120 175.352 175.510 -0.063 0.000 1.124 168 N CA 0.035 53.039 53.050 -0.077 0.000 0.838 168 N CB 0.583 39.021 38.487 -0.082 0.000 0.994 168 N HN 0.226 nan 8.380 nan 0.000 0.489 169 Q N -0.276 119.484 119.800 -0.066 0.000 2.461 169 Q HA -0.195 4.144 4.340 -0.001 0.000 0.264 169 Q C -0.597 175.369 176.000 -0.057 0.000 1.085 169 Q CA 0.761 56.531 55.803 -0.055 0.000 1.006 169 Q CB -1.044 27.669 28.738 -0.041 0.000 1.437 169 Q HN 0.408 nan 8.270 nan 0.000 0.514 170 Q N 0.392 120.152 119.800 -0.066 0.000 2.299 170 Q HA 0.310 4.649 4.340 -0.001 0.000 0.246 170 Q C -2.130 173.838 176.000 -0.053 0.000 0.935 170 Q CA -1.872 53.906 55.803 -0.042 0.000 0.887 170 Q CB 0.343 29.064 28.738 -0.030 0.000 1.223 170 Q HN 0.013 nan 8.270 nan 0.000 0.439 171 P HA -0.032 nan 4.420 nan 0.000 0.262 171 P C -0.549 176.783 177.300 0.055 0.000 1.182 171 P CA 0.563 63.529 63.100 -0.224 0.000 0.761 171 P CB 0.323 31.796 31.700 -0.379 0.000 0.795 172 L N 5.902 127.192 121.223 0.112 0.000 2.360 172 L HA 0.474 4.814 4.340 -0.001 0.000 0.271 172 L C -1.810 175.310 176.870 0.416 0.000 1.057 172 L CA -2.411 52.555 54.840 0.210 0.000 0.803 172 L CB 1.016 43.146 42.059 0.118 0.000 1.207 172 L HN 0.237 nan 8.230 nan 0.000 0.445 173 P HA -0.010 nan 4.420 nan 0.000 0.272 173 P C -0.117 177.331 177.300 0.247 0.000 1.230 173 P CA -0.250 63.062 63.100 0.354 0.000 0.788 173 P CB 0.749 32.656 31.700 0.344 0.000 0.949 174 N N 0.941 119.761 118.700 0.199 0.000 2.166 174 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 174 N C 0.096 175.723 175.510 0.195 0.000 1.019 174 N CA 1.186 54.328 53.050 0.154 0.000 0.856 174 N CB 0.203 38.770 38.487 0.133 0.000 0.993 174 N HN 0.437 nan 8.380 nan 0.000 0.426 175 K N -0.412 120.137 120.400 0.248 0.000 2.556 175 K HA 0.373 4.692 4.320 -0.001 0.000 0.274 175 K C -1.795 174.988 176.600 0.305 0.000 0.966 175 K CA -0.759 55.707 56.287 0.299 0.000 0.865 175 K CB 2.192 34.901 32.500 0.350 0.000 1.444 175 K HN -0.095 nan 8.250 nan 0.000 0.433 176 L N 1.828 123.216 121.223 0.274 0.000 2.376 176 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 176 L C -1.907 175.085 176.870 0.203 0.000 0.987 176 L CA -0.271 54.714 54.840 0.242 0.000 0.828 176 L CB 0.967 43.123 42.059 0.162 0.000 1.249 176 L HN 0.534 nan 8.230 nan 0.000 0.409 177 Y N 5.391 125.815 120.300 0.206 0.000 2.352 177 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 177 Y C -0.549 175.442 175.900 0.152 0.000 0.992 177 Y CA -0.557 57.691 58.100 0.246 0.000 1.100 177 Y CB 1.803 40.363 38.460 0.168 0.000 1.192 177 Y HN 0.411 nan 8.280 nan 0.000 0.458 178 L N 5.932 127.340 121.223 0.309 0.000 2.349 178 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 178 L C -0.979 176.044 176.870 0.256 0.000 0.996 178 L CA -0.616 54.327 54.840 0.173 0.000 0.825 178 L CB 1.658 43.757 42.059 0.066 0.000 1.243 178 L HN 0.561 nan 8.230 nan 0.000 0.412 179 I N 2.441 123.096 120.570 0.142 0.000 2.354 179 I HA 0.193 4.363 4.170 -0.001 0.000 0.286 179 I C 0.482 176.630 176.117 0.053 0.000 1.007 179 I CA -0.311 61.063 61.300 0.123 0.000 1.167 179 I CB 1.610 39.596 38.000 -0.025 0.000 1.320 179 I HN 0.673 nan 8.210 nan 0.000 0.458 180 S N 5.017 120.798 115.700 0.134 0.000 3.477 180 S HA -0.104 4.366 4.470 -0.001 0.000 0.371 180 S C -2.147 172.539 174.600 0.144 0.000 0.965 180 S CA -0.249 58.039 58.200 0.146 0.000 1.239 180 S CB -1.535 61.641 63.200 -0.039 0.000 0.918 180 S HN 0.517 nan 8.310 nan 0.000 0.498 181 P HA 0.245 nan 4.420 nan 0.000 0.271 181 P C 0.039 177.368 177.300 0.048 0.000 1.216 181 P CA -0.182 62.925 63.100 0.012 0.000 0.776 181 P CB 0.446 32.088 31.700 -0.097 0.000 0.881 182 I N 3.839 124.439 120.570 0.051 0.000 2.224 182 I HA 0.071 4.240 4.170 -0.001 0.000 0.293 182 I C 1.717 177.836 176.117 0.003 0.000 1.155 182 I CA -0.176 61.159 61.300 0.059 0.000 1.297 182 I CB -0.248 37.809 38.000 0.095 0.000 1.487 182 I HN 0.220 nan 8.210 nan 0.000 0.564 183 L N 2.573 123.772 121.223 -0.041 0.000 2.201 183 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 183 L C 0.674 177.526 176.870 -0.031 0.000 1.105 183 L CA 1.096 55.877 54.840 -0.098 0.000 0.775 183 L CB -0.196 41.750 42.059 -0.188 0.000 0.913 183 L HN 0.553 nan 8.230 nan 0.000 0.440 184 D N -0.669 119.738 120.400 0.011 0.000 2.505 184 D HA 0.326 4.965 4.640 -0.001 0.000 0.250 184 D C 0.522 176.857 176.300 0.057 0.000 1.164 184 D CA -0.199 53.822 54.000 0.036 0.000 0.870 184 D CB 1.914 42.735 40.800 0.036 0.000 1.160 184 D HN -0.007 nan 8.370 nan 0.000 0.549 185 A N 2.650 125.517 122.820 0.079 0.000 2.121 185 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 185 A C 1.867 179.502 177.584 0.085 0.000 1.154 185 A CA 1.764 53.860 52.037 0.097 0.000 0.679 185 A CB -0.558 18.526 19.000 0.140 0.000 0.795 185 A HN 0.643 nan 8.150 nan 0.000 0.458 186 T N -2.956 111.642 114.554 0.074 0.000 2.985 186 T HA 0.104 4.454 4.350 -0.001 0.000 0.266 186 T C 0.842 175.578 174.700 0.060 0.000 1.076 186 T CA 0.686 62.826 62.100 0.068 0.000 1.135 186 T CB -0.697 68.208 68.868 0.061 0.000 0.890 186 T HN 0.605 nan 8.240 nan 0.000 0.480 187 L N 1.700 122.956 121.223 0.056 0.000 3.742 187 L HA -0.201 4.139 4.340 -0.001 0.000 0.431 187 L C 1.366 178.266 176.870 0.050 0.000 1.220 187 L CA 0.408 55.278 54.840 0.051 0.000 0.863 187 L CB -1.924 40.161 42.059 0.044 0.000 1.751 187 L HN 0.653 nan 8.230 nan 0.000 0.922 188 S N -2.992 112.738 115.700 0.050 0.000 2.539 188 S HA 0.081 4.550 4.470 -0.001 0.000 0.221 188 S C 0.797 175.423 174.600 0.044 0.000 0.987 188 S CA -0.221 58.006 58.200 0.046 0.000 0.929 188 S CB 0.140 63.367 63.200 0.046 0.000 0.832 188 S HN 0.511 nan 8.310 nan 0.000 0.492 189 N N 3.670 122.398 118.700 0.046 0.000 2.301 189 N HA -0.066 4.674 4.740 -0.001 0.000 0.267 189 N C 0.981 176.517 175.510 0.045 0.000 1.304 189 N CA 0.427 53.505 53.050 0.045 0.000 0.851 189 N CB 0.727 39.244 38.487 0.051 0.000 1.070 189 N HN 0.695 nan 8.380 nan 0.000 0.483 190 K N 2.231 122.654 120.400 0.039 0.000 2.442 190 K HA -0.045 4.274 4.320 -0.001 0.000 0.198 190 K C 0.178 176.802 176.600 0.040 0.000 1.042 190 K CA 1.031 57.340 56.287 0.036 0.000 0.958 190 K CB 0.319 32.837 32.500 0.030 0.000 0.766 190 K HN 0.344 nan 8.250 nan 0.000 0.474 191 D N 1.132 121.560 120.400 0.047 0.000 2.349 191 D HA 0.057 4.697 4.640 -0.001 0.000 0.224 191 D C 0.193 176.533 176.300 0.066 0.000 1.029 191 D CA 0.368 54.401 54.000 0.056 0.000 0.879 191 D CB 0.072 40.909 40.800 0.062 0.000 0.906 191 D HN 0.306 nan 8.370 nan 0.000 0.528 192 I N 2.126 122.734 120.570 0.063 0.000 2.406 192 I HA -0.039 4.130 4.170 -0.001 0.000 0.293 192 I C 0.976 177.124 176.117 0.051 0.000 1.101 192 I CA -0.165 61.175 61.300 0.066 0.000 1.334 192 I CB 0.320 38.358 38.000 0.063 0.000 1.421 192 I HN -0.159 nan 8.210 nan 0.000 0.513 193 S N 3.203 118.932 115.700 0.049 0.000 2.669 193 S HA 0.229 4.698 4.470 -0.001 0.000 0.270 193 S C 0.757 175.375 174.600 0.031 0.000 1.225 193 S CA -0.822 57.400 58.200 0.037 0.000 0.991 193 S CB 1.566 64.786 63.200 0.034 0.000 0.987 193 S HN 0.514 nan 8.310 nan 0.000 0.552 194 D N 1.262 121.676 120.400 0.023 0.000 2.123 194 D HA -0.059 4.580 4.640 -0.001 0.000 0.196 194 D C 2.214 178.524 176.300 0.017 0.000 0.992 194 D CA 1.797 55.808 54.000 0.018 0.000 0.833 194 D CB -0.879 39.929 40.800 0.013 0.000 0.954 194 D HN 0.696 nan 8.370 nan 0.000 0.455 195 A N 0.669 123.499 122.820 0.017 0.000 1.908 195 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 195 A C 2.163 179.758 177.584 0.019 0.000 1.181 195 A CA 1.230 53.276 52.037 0.015 0.000 0.627 195 A CB -0.758 18.250 19.000 0.012 0.000 0.818 195 A HN 0.267 nan 8.150 nan 0.000 0.445 196 L N -0.167 121.073 121.223 0.028 0.000 2.056 196 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 196 L C 2.226 179.118 176.870 0.038 0.000 1.078 196 L CA 1.673 56.535 54.840 0.037 0.000 0.749 196 L CB -0.480 41.613 42.059 0.056 0.000 0.901 196 L HN 0.428 nan 8.230 nan 0.000 0.433 197 I N -0.302 120.288 120.570 0.033 0.000 2.208 197 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 197 I C 2.220 178.349 176.117 0.020 0.000 1.097 197 I CA 1.141 62.457 61.300 0.027 0.000 1.363 197 I CB -0.430 37.583 38.000 0.022 0.000 1.051 197 I HN 0.292 nan 8.210 nan 0.000 0.413 198 E N 0.351 120.561 120.200 0.016 0.000 2.268 198 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 198 E C 2.017 178.625 176.600 0.013 0.000 0.995 198 E CA 0.753 57.159 56.400 0.011 0.000 0.836 198 E CB -0.181 29.523 29.700 0.007 0.000 0.763 198 E HN 0.539 nan 8.360 nan 0.000 0.491 199 Q N 0.297 120.109 119.800 0.018 0.000 2.389 199 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 199 Q C 0.214 176.235 176.000 0.034 0.000 0.944 199 Q CA 0.391 56.206 55.803 0.021 0.000 0.908 199 Q CB 0.156 28.905 28.738 0.019 0.000 1.002 199 Q HN 0.119 nan 8.270 nan 0.000 0.493 200 D N 0.179 120.603 120.400 0.040 0.000 2.428 200 D HA 0.302 4.941 4.640 -0.001 0.000 0.221 200 D C -0.148 176.175 176.300 0.039 0.000 1.123 200 D CA -0.265 53.768 54.000 0.055 0.000 0.869 200 D CB 1.033 41.867 40.800 0.057 0.000 1.032 200 D HN 0.015 nan 8.370 nan 0.000 0.506 201 A N 3.057 125.906 122.820 0.048 0.000 2.337 201 A HA 0.202 4.521 4.320 -0.001 0.000 0.227 201 A C 1.261 178.872 177.584 0.045 0.000 1.259 201 A CA 0.042 52.099 52.037 0.033 0.000 0.870 201 A CB 0.340 19.355 19.000 0.026 0.000 0.927 201 A HN 0.445 nan 8.150 nan 0.000 0.497 202 V N -0.867 119.089 119.914 0.071 0.000 2.948 202 V HA 0.219 4.338 4.120 -0.001 0.000 0.234 202 V C 0.836 176.936 176.094 0.009 0.000 1.205 202 V CA 0.262 62.622 62.300 0.099 0.000 1.234 202 V CB -0.425 31.547 31.823 0.248 0.000 1.020 202 V HN 0.400 nan 8.190 nan 0.000 0.491 203 L N 0.898 122.100 121.223 -0.035 0.000 2.418 203 L HA 0.535 4.875 4.340 -0.001 0.000 0.265 203 L C 0.078 176.876 176.870 -0.120 0.000 1.143 203 L CA 0.306 55.074 54.840 -0.119 0.000 0.809 203 L CB 1.411 43.386 42.059 -0.141 0.000 1.124 203 L HN 0.241 nan 8.230 nan 0.000 0.456 204 S N 0.795 116.388 115.700 -0.178 0.000 2.672 204 S HA 0.160 4.630 4.470 -0.001 0.000 0.291 204 S C 0.330 174.882 174.600 -0.079 0.000 1.145 204 S CA -0.642 57.484 58.200 -0.123 0.000 1.013 204 S CB 1.824 64.908 63.200 -0.193 0.000 1.017 204 S HN 0.762 nan 8.310 nan 0.000 0.487 205 Q N 3.279 123.080 119.800 0.002 0.000 2.030 205 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 205 Q C 1.423 177.475 176.000 0.087 0.000 0.986 205 Q CA 2.026 57.853 55.803 0.040 0.000 0.843 205 Q CB -0.270 28.507 28.738 0.065 0.000 0.904 205 Q HN 0.870 nan 8.270 nan 0.000 0.420 206 F N 0.459 120.391 119.950 -0.030 0.000 2.065 206 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 206 F C 1.975 177.788 175.800 0.021 0.000 1.112 206 F CA 2.105 60.108 58.000 0.004 0.000 1.212 206 F CB -0.966 38.042 39.000 0.013 0.000 0.975 206 F HN 0.153 nan 8.300 nan 0.000 0.476 207 G N -0.222 108.502 108.800 -0.127 0.000 2.421 207 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 207 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 207 G C 1.798 176.539 174.900 -0.265 0.000 1.171 207 G CA 1.306 46.242 45.100 -0.274 0.000 0.775 207 G HN 0.365 nan 8.290 nan 0.000 0.543 208 V N 1.333 121.096 119.914 -0.251 0.000 2.295 208 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 208 V C 2.533 178.617 176.094 -0.017 0.000 1.049 208 V CA 2.121 64.335 62.300 -0.143 0.000 1.024 208 V CB -0.854 30.923 31.823 -0.077 0.000 0.648 208 V HN 0.461 nan 8.190 nan 0.000 0.447 209 N N -0.199 118.493 118.700 -0.013 0.000 2.036 209 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 209 N C 1.865 177.391 175.510 0.028 0.000 1.037 209 N CA 1.562 54.631 53.050 0.031 0.000 0.855 209 N CB -0.157 38.360 38.487 0.050 0.000 1.033 209 N HN 0.467 nan 8.380 nan 0.000 0.423 210 E N 0.925 121.073 120.200 -0.087 0.000 2.072 210 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 210 E C 1.270 177.989 176.600 0.197 0.000 0.985 210 E CA 0.497 56.862 56.400 -0.058 0.000 0.801 210 E CB -0.182 29.275 29.700 -0.404 0.000 0.750 210 E HN 0.385 nan 8.360 nan 0.000 0.452 214 K N 1.125 121.634 120.400 0.182 0.000 2.026 214 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 214 K C 1.564 178.299 176.600 0.225 0.000 1.048 214 K CA 1.958 58.288 56.287 0.072 0.000 0.929 214 K CB -0.370 31.982 32.500 -0.247 0.000 0.713 214 K HN 0.284 nan 8.250 nan 0.000 0.439 215 W N 0.802 122.164 121.300 0.103 0.000 2.358 215 W HA -0.060 4.600 4.660 0.000 0.000 0.303 215 W C 1.847 178.477 176.519 0.185 0.000 1.208 215 W CA 2.258 59.696 57.345 0.155 0.000 1.274 215 W CB -0.611 28.924 29.460 0.125 0.000 1.138 215 W HN 0.158 nan 8.180 nan 0.000 0.515 216 A N 0.579 123.476 122.820 0.129 0.000 2.015 216 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 216 A C 1.248 178.760 177.584 -0.119 0.000 1.163 216 A CA 1.487 53.477 52.037 -0.078 0.000 0.646 216 A CB -0.895 18.141 19.000 0.059 0.000 0.806 216 A HN 0.474 nan 8.150 nan 0.000 0.448 217 N N -2.738 115.915 118.700 -0.079 0.000 2.727 217 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 217 N C 0.734 176.153 175.510 -0.152 0.000 1.048 217 N CA 1.807 54.733 53.050 -0.207 0.000 0.714 217 N CB -1.458 36.732 38.487 -0.495 0.000 0.959 217 N HN 1.482 nan 8.380 nan 0.000 0.544 218 G N -2.170 106.583 108.800 -0.078 0.000 2.238 218 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 218 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 218 G C 0.085 174.962 174.900 -0.039 0.000 0.996 218 G CA 0.078 45.144 45.100 -0.056 0.000 0.632 218 G HN 0.406 nan 8.290 nan 0.000 0.503 219 L N 2.431 123.626 121.223 -0.047 0.000 2.397 219 L HA 0.398 4.737 4.340 -0.001 0.000 0.271 219 L C -1.596 175.277 176.870 0.004 0.000 1.148 219 L CA -1.802 53.020 54.840 -0.029 0.000 0.825 219 L CB 0.617 42.648 42.059 -0.047 0.000 1.117 219 L HN -0.032 nan 8.230 nan 0.000 0.456 220 P HA 0.042 nan 4.420 nan 0.000 0.268 220 P C 0.792 178.123 177.300 0.051 0.000 1.205 220 P CA -0.228 62.890 63.100 0.030 0.000 0.771 220 P CB 0.595 32.309 31.700 0.023 0.000 0.858 221 L N 1.379 122.643 121.223 0.070 0.000 2.261 221 L HA -0.166 4.173 4.340 -0.001 0.000 0.216 221 L C 2.010 178.930 176.870 0.083 0.000 1.114 221 L CA 2.015 56.912 54.840 0.095 0.000 0.777 221 L CB -1.139 40.980 42.059 0.100 0.000 0.910 221 L HN 0.518 nan 8.230 nan 0.000 0.440 222 T N -4.613 109.976 114.554 0.059 0.000 3.088 222 T HA -0.079 4.271 4.350 -0.001 0.000 0.259 222 T C 0.842 175.565 174.700 0.039 0.000 1.122 222 T CA -0.313 61.816 62.100 0.048 0.000 1.095 222 T CB -0.317 68.573 68.868 0.037 0.000 0.930 222 T HN 0.179 nan 8.240 nan 0.000 0.508 223 D N 2.824 123.246 120.400 0.037 0.000 2.583 223 D HA -0.075 4.565 4.640 -0.001 0.000 0.232 223 D C 1.357 177.673 176.300 0.027 0.000 1.128 223 D CA 0.248 54.261 54.000 0.021 0.000 0.859 223 D CB 0.949 41.757 40.800 0.013 0.000 1.169 223 D HN 0.587 nan 8.370 nan 0.000 0.481 224 K N 3.768 124.171 120.400 0.004 0.000 2.281 224 K HA -0.172 4.148 4.320 -0.001 0.000 0.203 224 K C 1.530 178.128 176.600 -0.003 0.000 1.046 224 K CA 0.887 57.173 56.287 -0.002 0.000 0.938 224 K CB 0.013 32.498 32.500 -0.025 0.000 0.737 224 K HN 0.329 nan 8.250 nan 0.000 0.458 225 R N 0.474 120.965 120.500 -0.016 0.000 2.148 225 R HA 0.089 4.429 4.340 -0.001 0.000 0.223 225 R C 2.100 178.513 176.300 0.188 0.000 1.088 225 R CA 1.106 57.189 56.100 -0.029 0.000 0.985 225 R CB -0.215 30.009 30.300 -0.126 0.000 0.880 225 R HN 0.270 nan 8.270 nan 0.000 0.451 226 I N -0.763 119.923 120.570 0.194 0.000 2.628 226 I HA -0.038 4.131 4.170 -0.001 0.000 0.255 226 I C 0.329 176.578 176.117 0.220 0.000 1.119 226 I CA 0.689 62.179 61.300 0.316 0.000 1.448 226 I CB 0.371 38.526 38.000 0.259 0.000 1.133 226 I HN -0.142 nan 8.210 nan 0.000 0.438 227 S N 2.622 118.398 115.700 0.126 0.000 2.328 227 S HA 0.257 4.726 4.470 -0.001 0.000 0.204 227 S C -1.792 172.827 174.600 0.033 0.000 1.475 227 S CA -1.011 57.233 58.200 0.074 0.000 1.148 227 S CB 0.853 64.091 63.200 0.064 0.000 1.077 227 S HN 0.108 nan 8.310 nan 0.000 0.479 228 P HA -0.034 nan 4.420 nan 0.000 0.231 228 P C 1.361 178.632 177.300 -0.048 0.000 1.158 228 P CA 0.375 63.458 63.100 -0.029 0.000 0.763 228 P CB 0.108 31.777 31.700 -0.053 0.000 0.805 229 I N 0.198 120.737 120.570 -0.052 0.000 2.423 229 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 229 I C 1.228 177.379 176.117 0.056 0.000 1.151 229 I CA 1.294 62.604 61.300 0.017 0.000 1.421 229 I CB -0.114 37.898 38.000 0.020 0.000 1.079 229 I HN -0.107 nan 8.210 nan 0.000 0.431 230 N N 0.823 119.538 118.700 0.025 0.000 2.336 230 N HA 0.106 4.846 4.740 -0.001 0.000 0.189 230 N C 0.590 176.100 175.510 -0.000 0.000 1.113 230 N CA 0.527 53.588 53.050 0.017 0.000 0.858 230 N CB 0.218 38.714 38.487 0.015 0.000 0.970 230 N HN 0.375 nan 8.380 nan 0.000 0.471 231 G N -0.335 108.464 108.800 -0.003 0.000 2.525 231 G HA2 0.235 4.195 3.960 -0.001 0.000 0.287 231 G HA3 0.235 4.195 3.960 -0.001 0.000 0.287 231 G C -0.246 174.633 174.900 -0.036 0.000 1.350 231 G CA -0.265 44.819 45.100 -0.027 0.000 1.039 231 G HN -0.017 nan 8.290 nan 0.000 0.513 232 T N 0.788 115.308 114.554 -0.057 0.000 2.928 232 T HA 0.139 4.488 4.350 -0.001 0.000 0.305 232 T C 0.934 175.595 174.700 -0.065 0.000 1.035 232 T CA -0.073 61.982 62.100 -0.075 0.000 1.145 232 T CB 0.888 69.710 68.868 -0.078 0.000 0.963 232 T HN 0.217 nan 8.240 nan 0.000 0.545 233 I N 1.023 121.517 120.570 -0.127 0.000 3.366 233 I HA 0.143 4.313 4.170 -0.001 0.000 0.267 233 I C 1.083 177.130 176.117 -0.118 0.000 1.149 233 I CA 0.418 61.637 61.300 -0.136 0.000 1.436 233 I CB -0.651 37.173 38.000 -0.294 0.000 1.379 233 I HN 0.646 nan 8.210 nan 0.000 0.460 234 E N 1.582 121.691 120.200 -0.151 0.000 2.415 234 E HA 0.283 4.633 4.350 -0.001 0.000 0.260 234 E C 0.962 177.546 176.600 -0.027 0.000 1.016 234 E CA 0.795 57.162 56.400 -0.054 0.000 0.924 234 E CB 0.153 29.837 29.700 -0.027 0.000 0.961 234 E HN 0.531 nan 8.360 nan 0.000 0.459 235 G N 3.011 111.811 108.800 -0.000 0.000 2.176 235 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.232 235 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.232 235 G C 0.310 175.214 174.900 0.007 0.000 0.986 235 G CA -0.474 44.628 45.100 0.004 0.000 0.643 235 G HN 0.429 nan 8.290 nan 0.000 0.522 236 L N 2.644 123.871 121.223 0.006 0.000 2.483 236 L HA 0.288 4.628 4.340 -0.001 0.000 0.275 236 L C -0.768 176.128 176.870 0.043 0.000 1.220 236 L CA -1.319 53.533 54.840 0.020 0.000 0.833 236 L CB 0.282 42.359 42.059 0.030 0.000 1.102 236 L HN 0.088 nan 8.230 nan 0.000 0.490 237 P HA 0.196 nan 4.420 nan 0.000 0.274 237 P C -2.637 174.715 177.300 0.087 0.000 1.256 237 P CA -1.685 61.466 63.100 0.085 0.000 0.795 237 P CB -0.365 31.405 31.700 0.117 0.000 1.038 238 P HA 0.006 nan 4.420 nan 0.000 0.262 238 P C -0.537 176.787 177.300 0.039 0.000 1.182 238 P CA 0.629 63.767 63.100 0.064 0.000 0.761 238 P CB 0.138 31.842 31.700 0.006 0.000 0.795 239 V N 5.109 124.958 119.914 -0.109 0.000 2.513 239 V HA 0.429 4.549 4.120 -0.001 0.000 0.299 239 V C -0.273 175.576 176.094 -0.409 0.000 1.035 239 V CA -0.272 61.968 62.300 -0.100 0.000 0.889 239 V CB 0.910 32.762 31.823 0.050 0.000 0.988 239 V HN 0.460 nan 8.190 nan 0.000 0.440 243 G N 0.450 109.785 108.800 0.893 0.000 2.608 243 G HA2 0.653 4.613 3.960 -0.001 0.000 0.291 243 G HA3 0.653 4.613 3.960 -0.001 0.000 0.291 243 G C -1.555 173.797 174.900 0.753 0.000 1.425 243 G CA -0.304 45.259 45.100 0.772 0.000 0.787 243 G HN 0.923 nan 8.290 nan 0.000 0.484 244 G N -1.542 107.614 108.800 0.594 0.000 2.473 244 G HA2 0.550 4.510 3.960 -0.001 0.000 0.321 244 G HA3 0.550 4.510 3.960 -0.001 0.000 0.321 244 G C 0.826 175.887 174.900 0.268 0.000 1.200 244 G CA 0.320 45.637 45.100 0.361 0.000 0.963 244 G HN 1.353 nan 8.290 nan 0.000 0.483 245 G N -0.490 108.328 108.800 0.030 0.000 2.650 245 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.214 245 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.214 245 G C 1.170 176.012 174.900 -0.098 0.000 1.136 245 G CA -0.044 44.902 45.100 -0.257 0.000 0.789 245 G HN 0.506 nan 8.290 nan 0.000 0.536 246 R N 0.530 121.046 120.500 0.026 0.000 2.586 246 R HA 0.218 4.558 4.340 -0.001 0.000 0.306 246 R C 0.168 176.542 176.300 0.123 0.000 1.079 246 R CA -0.001 56.132 56.100 0.054 0.000 1.083 246 R CB 0.140 30.463 30.300 0.038 0.000 1.306 246 R HN 0.649 nan 8.270 nan 0.000 0.567 250 H N 2.786 121.952 119.070 0.160 0.000 2.321 250 H HA 0.064 4.619 4.556 -0.001 0.000 0.300 250 H C -1.050 174.375 175.328 0.162 0.000 1.087 250 H CA 2.459 58.625 56.048 0.197 0.000 1.319 250 H CB -0.813 29.074 29.762 0.208 0.000 1.379 250 H HN 0.314 nan 8.280 nan 0.000 0.501 251 P HA -0.103 nan 4.420 nan 0.000 0.216 251 P C 0.532 177.844 177.300 0.021 0.000 1.153 251 P CA 1.147 64.297 63.100 0.082 0.000 0.858 251 P CB -0.061 31.704 31.700 0.107 0.000 0.789 255 L N 1.706 122.925 121.223 -0.008 0.000 2.017 255 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 255 L C 2.177 179.066 176.870 0.032 0.000 1.073 255 L CA 1.806 56.656 54.840 0.016 0.000 0.745 255 L CB -0.695 41.386 42.059 0.037 0.000 0.894 255 L HN 0.221 nan 8.230 nan 0.000 0.432 256 F N 0.798 120.681 119.950 -0.110 0.000 2.126 256 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 256 F C 2.537 178.254 175.800 -0.138 0.000 1.096 256 F CA 2.190 60.117 58.000 -0.122 0.000 1.255 256 F CB -0.476 38.433 39.000 -0.151 0.000 0.997 256 F HN 0.401 nan 8.300 nan 0.000 0.479 257 E N 0.017 120.072 120.200 -0.242 0.000 2.085 257 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 257 E C 1.148 177.588 176.600 -0.266 0.000 0.994 257 E CA 0.670 56.876 56.400 -0.323 0.000 0.801 257 E CB -0.145 29.459 29.700 -0.159 0.000 0.743 257 E HN 0.396 nan 8.360 nan 0.000 0.453 262 Q N 0.762 120.386 119.800 -0.294 0.000 2.135 262 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 262 Q C 1.249 176.883 176.000 -0.610 0.000 0.981 262 Q CA 1.656 57.212 55.803 -0.412 0.000 0.856 262 Q CB 0.124 28.675 28.738 -0.311 0.000 0.902 262 Q HN 0.537 nan 8.270 nan 0.000 0.425 263 H N -0.686 118.201 119.070 -0.306 0.000 2.524 263 H HA 0.041 4.596 4.556 -0.001 0.000 0.280 263 H C -0.355 174.907 175.328 -0.110 0.000 1.018 263 H CA 0.342 56.276 56.048 -0.190 0.000 1.165 263 H CB 0.200 29.897 29.762 -0.108 0.000 1.411 263 H HN 0.388 nan 8.280 nan 0.000 0.569 264 H N 0.244 119.302 119.070 -0.019 0.000 2.713 264 H HA -0.147 4.408 4.556 -0.001 0.000 0.311 264 H C -0.235 175.091 175.328 -0.004 0.000 1.175 264 H CA 0.350 56.384 56.048 -0.023 0.000 1.143 264 H CB -1.442 28.310 29.762 -0.016 0.000 1.434 264 H HN 0.452 nan 8.280 nan 0.000 0.418 265 Q N 0.201 120.017 119.800 0.026 0.000 2.307 265 Q HA 0.188 4.528 4.340 -0.001 0.000 0.262 265 Q C 0.009 175.992 176.000 -0.029 0.000 0.961 265 Q CA -0.853 54.958 55.803 0.014 0.000 0.882 265 Q CB 1.383 30.098 28.738 -0.038 0.000 1.264 265 Q HN 0.358 nan 8.270 nan 0.000 0.446 266 Y N 3.201 123.448 120.300 -0.089 0.000 2.802 266 Y HA 0.050 4.600 4.550 -0.001 0.000 0.333 266 Y C -0.322 175.440 175.900 -0.230 0.000 1.244 266 Y CA 0.617 58.633 58.100 -0.139 0.000 1.558 266 Y CB 0.173 38.560 38.460 -0.120 0.000 1.233 266 Y HN 0.599 nan 8.280 nan 0.000 0.547 267 I N 6.049 126.256 120.570 -0.606 0.000 2.607 267 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 267 I C -1.557 174.198 176.117 -0.604 0.000 1.129 267 I CA -0.452 60.554 61.300 -0.490 0.000 1.042 267 I CB 1.681 39.465 38.000 -0.361 0.000 1.242 267 I HN 0.597 nan 8.210 nan 0.000 0.421 268 E N 6.679 126.578 120.200 -0.502 0.000 2.133 268 E HA 0.322 4.672 4.350 -0.001 0.000 0.274 268 E C -1.680 174.779 176.600 -0.235 0.000 0.930 268 E CA -0.641 55.515 56.400 -0.406 0.000 0.770 268 E CB 1.842 31.373 29.700 -0.281 0.000 1.104 268 E HN 0.381 nan 8.360 nan 0.000 0.403 269 F N 4.113 123.805 119.950 -0.429 0.000 2.402 269 F HA 0.331 4.857 4.527 -0.001 0.000 0.355 269 F C -1.439 174.152 175.800 -0.349 0.000 1.123 269 F CA -1.594 56.240 58.000 -0.277 0.000 1.021 269 F CB 0.282 39.193 39.000 -0.149 0.000 1.160 269 F HN 0.375 nan 8.300 nan 0.000 0.451 270 Y N 4.448 124.703 120.300 -0.076 0.000 2.518 270 Y HA 0.252 4.802 4.550 -0.000 0.000 0.344 270 Y C 0.111 175.955 175.900 -0.094 0.000 0.982 270 Y CA -0.558 57.456 58.100 -0.142 0.000 1.234 270 Y CB 0.388 38.787 38.460 -0.102 0.000 1.114 270 Y HN 0.418 nan 8.280 nan 0.000 0.515 271 D N 3.105 123.294 120.400 -0.352 0.000 2.349 271 D HA 0.180 4.820 4.640 -0.001 0.000 0.232 271 D C -1.421 174.831 176.300 -0.079 0.000 1.071 271 D CA -0.612 53.153 54.000 -0.391 0.000 0.832 271 D CB 0.413 40.714 40.800 -0.831 0.000 1.086 271 D HN 0.390 nan 8.370 nan 0.000 0.504 272 Y N 4.478 124.771 120.300 -0.011 0.000 2.595 272 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 272 Y C -1.275 174.551 175.900 -0.124 0.000 0.996 272 Y CA -1.898 56.140 58.100 -0.103 0.000 1.260 272 Y CB 1.618 39.891 38.460 -0.313 0.000 1.108 272 Y HN 0.365 nan 8.280 nan 0.000 0.509 273 P HA -0.173 nan 4.420 nan 0.000 0.216 273 P C -0.122 177.143 177.300 -0.058 0.000 1.150 273 P CA 1.619 64.677 63.100 -0.069 0.000 0.843 273 P CB 0.356 32.008 31.700 -0.080 0.000 0.787 277 H N 1.634 120.863 119.070 0.265 0.000 3.125 277 H HA 0.361 4.916 4.556 -0.001 0.000 0.310 277 H C 0.619 176.119 175.328 0.287 0.000 0.980 277 H CA 2.464 58.673 56.048 0.268 0.000 1.422 277 H CB 0.143 30.037 29.762 0.220 0.000 1.432 277 H HN 1.135 nan 8.280 nan 0.000 0.577 278 D N 2.935 123.148 120.400 -0.313 0.000 3.017 278 D HA -0.271 4.369 4.640 -0.001 0.000 0.220 278 D C 0.905 177.127 176.300 -0.129 0.000 1.141 278 D CA 1.141 54.926 54.000 -0.358 0.000 0.848 278 D CB -1.836 38.700 40.800 -0.440 0.000 1.102 278 D HN 0.545 nan 8.370 nan 0.000 0.427 279 F N -0.732 119.245 119.950 0.045 0.000 2.154 279 F HA 0.043 4.569 4.527 -0.001 0.000 0.301 279 F C -0.970 174.861 175.800 0.051 0.000 1.087 279 F CA 0.970 59.071 58.000 0.168 0.000 1.274 279 F CB -1.955 37.086 39.000 0.069 0.000 1.009 279 F HN 0.107 nan 8.300 nan 0.000 0.485 280 P HA -0.123 nan 4.420 nan 0.000 0.228 280 P C 1.745 178.805 177.300 -0.400 0.000 1.151 280 P CA 1.691 64.431 63.100 -0.600 0.000 0.770 280 P CB -0.492 30.748 31.700 -0.766 0.000 0.786 281 I N -6.174 114.165 120.570 -0.386 0.000 2.830 281 I HA -0.048 4.121 4.170 -0.001 0.000 0.263 281 I C 0.284 176.120 176.117 -0.468 0.000 1.230 281 I CA 0.460 61.495 61.300 -0.442 0.000 1.480 281 I CB -0.800 36.891 38.000 -0.515 0.000 1.095 281 I HN -0.221 nan 8.210 nan 0.000 0.455 282 Y N 3.146 123.350 120.300 -0.160 0.000 2.309 282 Y HA 0.359 4.908 4.550 -0.002 0.000 0.327 282 Y C -1.959 173.720 175.900 -0.369 0.000 1.172 282 Y CA -2.837 55.126 58.100 -0.229 0.000 1.280 282 Y CB -0.037 38.413 38.460 -0.017 0.000 1.234 282 Y HN -0.033 nan 8.280 nan 0.000 0.512 283 P HA 0.122 nan 4.420 nan 0.000 0.230 283 P C -0.820 176.460 177.300 -0.033 0.000 1.791 283 P CA 0.447 63.380 63.100 -0.278 0.000 1.020 283 P CB -0.648 30.820 31.700 -0.388 0.000 1.977 284 I N -2.850 117.732 120.570 0.020 0.000 2.934 284 I HA 0.487 4.657 4.170 -0.001 0.000 0.306 284 I C 1.296 177.518 176.117 0.176 0.000 1.110 284 I CA -1.679 59.690 61.300 0.116 0.000 1.019 284 I CB 2.259 40.333 38.000 0.124 0.000 1.227 284 I HN -0.242 nan 8.210 nan 0.000 0.434 285 R N 1.354 121.966 120.500 0.185 0.000 2.105 285 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 285 R C 1.663 178.088 176.300 0.208 0.000 1.135 285 R CA 1.751 57.981 56.100 0.217 0.000 0.967 285 R CB -0.391 29.987 30.300 0.129 0.000 0.861 285 R HN 0.715 nan 8.270 nan 0.000 0.442 286 Q N 0.137 120.042 119.800 0.175 0.000 2.170 286 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 286 Q C 2.147 178.294 176.000 0.243 0.000 0.976 286 Q CA 1.702 57.633 55.803 0.214 0.000 0.858 286 Q CB -0.267 28.507 28.738 0.060 0.000 0.907 286 Q HN 0.176 nan 8.270 nan 0.000 0.433 287 S N -0.524 115.272 115.700 0.159 0.000 2.356 287 S HA -0.218 4.251 4.470 -0.001 0.000 0.223 287 S C 1.577 176.065 174.600 -0.187 0.000 1.032 287 S CA 1.339 59.494 58.200 -0.075 0.000 1.005 287 S CB -0.192 62.863 63.200 -0.242 0.000 0.867 287 S HN 0.554 nan 8.310 nan 0.000 0.449 288 H N 0.663 119.723 119.070 -0.017 0.000 2.387 288 H HA 0.057 4.613 4.556 -0.001 0.000 0.299 288 H C 2.262 177.588 175.328 -0.003 0.000 1.090 288 H CA 1.703 57.727 56.048 -0.040 0.000 1.332 288 H CB -0.050 29.693 29.762 -0.031 0.000 1.386 288 H HN 0.353 nan 8.280 nan 0.000 0.516 289 K N 0.639 121.149 120.400 0.184 0.000 2.057 289 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 289 K C 2.328 179.037 176.600 0.181 0.000 1.049 289 K CA 1.002 57.409 56.287 0.201 0.000 0.931 289 K CB -0.108 32.570 32.500 0.296 0.000 0.714 289 K HN 0.278 nan 8.250 nan 0.000 0.440 290 A N 1.255 124.156 122.820 0.135 0.000 1.902 290 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 290 A C 2.063 179.478 177.584 -0.281 0.000 1.181 290 A CA 1.367 53.384 52.037 -0.032 0.000 0.623 290 A CB -0.515 18.321 19.000 -0.273 0.000 0.818 290 A HN 0.334 nan 8.150 nan 0.000 0.443 291 I N -0.425 119.993 120.570 -0.254 0.000 2.226 291 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 291 I C 2.438 178.457 176.117 -0.163 0.000 1.100 291 I CA 1.584 62.723 61.300 -0.268 0.000 1.374 291 I CB -0.216 37.641 38.000 -0.239 0.000 1.057 291 I HN 0.278 nan 8.210 nan 0.000 0.413 292 K N 0.298 120.661 120.400 -0.062 0.000 2.097 292 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 292 K C 2.159 178.757 176.600 -0.003 0.000 1.049 292 K CA 1.346 57.624 56.287 -0.015 0.000 0.933 292 K CB -0.171 32.350 32.500 0.035 0.000 0.717 292 K HN 0.408 nan 8.250 nan 0.000 0.442 293 Q N 0.602 120.406 119.800 0.005 0.000 2.124 293 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 293 Q C 2.130 178.165 176.000 0.059 0.000 0.977 293 Q CA 1.176 56.988 55.803 0.014 0.000 0.850 293 Q CB -0.114 28.565 28.738 -0.097 0.000 0.901 293 Q HN 0.322 nan 8.270 nan 0.000 0.429 294 I N 0.620 121.168 120.570 -0.036 0.000 2.127 294 I HA -0.328 3.842 4.170 -0.001 0.000 0.241 294 I C 2.448 178.470 176.117 -0.158 0.000 1.075 294 I CA 1.129 62.362 61.300 -0.112 0.000 1.334 294 I CB -0.503 37.248 38.000 -0.415 0.000 1.040 294 I HN 0.192 nan 8.210 nan 0.000 0.405 295 A N 0.531 123.264 122.820 -0.145 0.000 1.883 295 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 295 A C 2.419 179.988 177.584 -0.025 0.000 1.186 295 A CA 1.772 53.746 52.037 -0.106 0.000 0.624 295 A CB -0.530 18.428 19.000 -0.070 0.000 0.822 295 A HN 0.267 nan 8.150 nan 0.000 0.444 296 K N 0.436 120.851 120.400 0.024 0.000 2.097 296 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 296 K C 2.242 178.903 176.600 0.103 0.000 1.050 296 K CA 1.941 58.272 56.287 0.074 0.000 0.938 296 K CB -0.272 32.290 32.500 0.104 0.000 0.718 296 K HN 0.616 nan 8.250 nan 0.000 0.442 297 S N 0.289 116.062 115.700 0.122 0.000 2.446 297 S HA -0.032 4.438 4.470 -0.001 0.000 0.225 297 S C 2.116 176.724 174.600 0.013 0.000 1.016 297 S CA 0.319 58.603 58.200 0.140 0.000 0.943 297 S CB -0.340 63.006 63.200 0.244 0.000 0.786 297 S HN 0.341 nan 8.310 nan 0.000 0.508 298 I N 1.879 122.433 120.570 -0.026 0.000 2.454 298 I HA -0.144 4.025 4.170 -0.001 0.000 0.254 298 I C 0.727 176.868 176.117 0.040 0.000 1.156 298 I CA 1.452 62.703 61.300 -0.082 0.000 1.433 298 I CB -0.031 37.728 38.000 -0.400 0.000 1.082 298 I HN 0.193 nan 8.210 nan 0.000 0.432 299 D N 0.914 121.361 120.400 0.078 0.000 2.340 299 D HA 0.045 4.685 4.640 -0.001 0.000 0.217 299 D C 0.156 176.514 176.300 0.098 0.000 1.081 299 D CA 0.086 54.160 54.000 0.124 0.000 0.842 299 D CB 0.023 40.905 40.800 0.136 0.000 0.934 299 D HN 0.466 nan 8.370 nan 0.000 0.511 300 E N 1.682 121.938 120.200 0.094 0.000 2.502 300 E HA -0.038 4.311 4.350 -0.001 0.000 0.261 300 E C -0.160 176.482 176.600 0.070 0.000 0.974 300 E CA 0.217 56.673 56.400 0.093 0.000 0.936 300 E CB 0.653 30.431 29.700 0.130 0.000 0.926 300 E HN 0.035 nan 8.360 nan 0.000 0.459 301 D N 2.090 122.520 120.400 0.050 0.000 2.417 301 D HA 0.020 4.659 4.640 -0.001 0.000 0.250 301 D C -0.511 175.791 176.300 0.003 0.000 1.166 301 D CA 0.100 54.118 54.000 0.030 0.000 0.881 301 D CB 0.937 41.752 40.800 0.025 0.000 1.164 301 D HN 0.028 nan 8.370 nan 0.000 0.467 302 V N 3.288 123.206 119.914 0.007 0.000 2.372 302 V HA 0.080 4.200 4.120 -0.001 0.000 0.261 302 V C 1.468 177.552 176.094 -0.018 0.000 1.055 302 V CA 0.129 62.418 62.300 -0.019 0.000 0.930 302 V CB 0.706 32.540 31.823 0.019 0.000 1.031 302 V HN 0.705 nan 8.190 nan 0.000 0.479 303 T N 0.548 115.077 114.554 -0.041 0.000 3.044 303 T HA 0.147 4.496 4.350 -0.001 0.000 0.260 303 T C 0.590 175.284 174.700 -0.009 0.000 1.019 303 T CA -0.124 61.967 62.100 -0.016 0.000 0.921 303 T CB 0.225 69.087 68.868 -0.009 0.000 1.053 303 T HN 0.583 nan 8.240 nan 0.000 0.533 304 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 304 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 304 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 304 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481