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 2x2f_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFSXEDLIPL VNRLQDAFSA IGQNADLDLP QIAVVGGQSA GKSSVLENFV DATA SEQUENCE GRDFLPRGSG IVTRRPLVLQ LVNATTEYAE FLHCKGKKFT DFEEVRLEIE DATA SEQUENCE AETDRVTGTN KGISPVPINL RVYSPHVLNL TLVDLPGXTK VPVGDQPPDI DATA SEQUENCE EFQIRDXLXQ FVTKENCLIL AVSPANSDLA NSDALKVAKE VDPQGQRTIG DATA SEQUENCE VITKLDLXDE GTDARDVLEN KLLPLRRGYI GVVNRSQKDI DGKKDITAAL DATA SEQUENCE AAERKFFLSH PSYRHLADRX GTPYLQKVLN QQLTNHIRDT LPGLRNKLQS DATA SEQUENCE QLLSIEKEVE EYXXXXXXXX XXXSRVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXDEXLRXY HALKEALSII GNIN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.642 176.600 0.071 0.000 1.382 3 E CA 0.000 56.436 56.400 0.060 0.000 0.976 3 E CB 0.000 29.717 29.700 0.028 0.000 0.812 4 F N 2.156 122.103 119.950 -0.006 0.000 2.529 4 F HA 0.411 4.937 4.527 -0.001 0.000 0.365 4 F C 0.209 176.005 175.800 -0.005 0.000 1.102 4 F CA 0.921 58.916 58.000 -0.007 0.000 1.271 4 F CB 0.778 39.772 39.000 -0.010 0.000 1.120 4 F HN 0.126 nan 8.300 nan 0.000 0.579 8 D N 1.429 121.708 120.400 -0.201 0.000 2.218 8 D HA -0.089 4.551 4.640 -0.001 0.000 0.204 8 D C 1.842 178.117 176.300 -0.042 0.000 0.976 8 D CA 1.005 54.935 54.000 -0.117 0.000 0.853 8 D CB 0.224 40.943 40.800 -0.136 0.000 0.939 8 D HN 0.232 nan 8.370 nan 0.000 0.481 9 L N 0.315 121.505 121.223 -0.054 0.000 2.446 9 L HA 0.009 4.349 4.340 -0.001 0.000 0.219 9 L C 2.173 179.038 176.870 -0.007 0.000 1.116 9 L CA -0.159 54.687 54.840 0.009 0.000 0.844 9 L CB 0.122 42.208 42.059 0.044 0.000 0.970 9 L HN -0.048 nan 8.230 nan 0.000 0.457 10 I N 1.058 121.612 120.570 -0.027 0.000 2.151 10 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 10 I C -0.014 176.104 176.117 0.002 0.000 1.080 10 I CA 2.018 63.308 61.300 -0.017 0.000 1.339 10 I CB -2.198 35.790 38.000 -0.020 0.000 1.039 10 I HN 0.166 nan 8.210 nan 0.000 0.409 11 P HA -0.153 nan 4.420 nan 0.000 0.218 11 P C 1.886 179.197 177.300 0.018 0.000 1.148 11 P CA 1.253 64.363 63.100 0.017 0.000 0.822 11 P CB -0.069 31.639 31.700 0.014 0.000 0.784 12 L N -2.119 119.111 121.223 0.013 0.000 2.168 12 L HA -0.003 4.337 4.340 -0.001 0.000 0.203 12 L C 2.142 179.013 176.870 0.003 0.000 1.078 12 L CA 1.236 56.081 54.840 0.010 0.000 0.780 12 L CB -2.119 39.943 42.059 0.006 0.000 0.939 12 L HN -0.111 nan 8.230 nan 0.000 0.451 13 V N -0.870 119.042 119.914 -0.003 0.000 2.287 13 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 13 V C 2.397 178.489 176.094 -0.003 0.000 1.053 13 V CA 2.222 64.514 62.300 -0.013 0.000 1.027 13 V CB -1.516 30.296 31.823 -0.018 0.000 0.646 13 V HN 0.520 nan 8.190 nan 0.000 0.447 14 N N 1.182 119.886 118.700 0.006 0.000 2.036 14 N HA -0.169 4.571 4.740 -0.001 0.000 0.195 14 N C 1.977 177.514 175.510 0.045 0.000 1.037 14 N CA 2.468 55.530 53.050 0.020 0.000 0.855 14 N CB -0.497 38.013 38.487 0.039 0.000 1.033 14 N HN 0.590 nan 8.380 nan 0.000 0.423 15 R N 0.233 120.764 120.500 0.052 0.000 2.066 15 R HA 0.047 4.387 4.340 -0.001 0.000 0.232 15 R C 2.286 178.648 176.300 0.103 0.000 1.131 15 R CA 0.811 56.956 56.100 0.075 0.000 0.955 15 R CB -0.535 29.806 30.300 0.068 0.000 0.851 15 R HN 0.202 nan 8.270 nan 0.000 0.432 16 L N 0.735 122.003 121.223 0.075 0.000 2.046 16 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 16 L C 2.691 179.637 176.870 0.127 0.000 1.077 16 L CA 1.181 56.069 54.840 0.080 0.000 0.747 16 L CB -0.405 41.604 42.059 -0.085 0.000 0.896 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 Q N -0.156 119.686 119.800 0.070 0.000 2.050 17 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 17 Q C 1.817 177.896 176.000 0.132 0.000 0.980 17 Q CA 1.445 57.299 55.803 0.084 0.000 0.840 17 Q CB -0.301 28.460 28.738 0.039 0.000 0.898 17 Q HN 0.525 nan 8.270 nan 0.000 0.424 18 D N 0.614 121.084 120.400 0.118 0.000 2.095 18 D HA -0.155 4.484 4.640 -0.001 0.000 0.192 18 D C 1.806 178.190 176.300 0.140 0.000 0.990 18 D CA 1.686 55.755 54.000 0.115 0.000 0.836 18 D CB -0.405 40.454 40.800 0.099 0.000 0.979 18 D HN 0.209 nan 8.370 nan 0.000 0.447 19 A N 0.543 123.464 122.820 0.168 0.000 1.896 19 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 19 A C 2.231 179.866 177.584 0.086 0.000 1.206 19 A CA 1.850 53.968 52.037 0.135 0.000 0.647 19 A CB -1.137 17.971 19.000 0.180 0.000 0.828 19 A HN 0.180 nan 8.150 nan 0.000 0.455 20 F N 0.195 120.160 119.950 0.025 0.000 2.118 20 F HA -0.031 4.496 4.527 -0.001 0.000 0.293 20 F C 2.859 178.674 175.800 0.026 0.000 1.102 20 F CA 1.387 59.399 58.000 0.020 0.000 1.247 20 F CB -0.863 38.144 39.000 0.013 0.000 1.017 20 F HN 0.118 nan 8.300 nan 0.000 0.475 21 S N 0.179 116.019 115.700 0.235 0.000 2.419 21 S HA -0.146 4.323 4.470 -0.001 0.000 0.233 21 S C 2.291 176.960 174.600 0.115 0.000 1.016 21 S CA 0.854 59.146 58.200 0.154 0.000 0.974 21 S CB -0.703 62.582 63.200 0.142 0.000 0.786 21 S HN 0.345 nan 8.310 nan 0.000 0.492 22 A N 1.824 124.706 122.820 0.102 0.000 2.024 22 A HA -0.024 4.296 4.320 -0.001 0.000 0.220 22 A C 1.788 179.401 177.584 0.048 0.000 1.164 22 A CA 1.247 53.330 52.037 0.077 0.000 0.643 22 A CB -0.684 18.354 19.000 0.063 0.000 0.806 22 A HN 0.708 nan 8.150 nan 0.000 0.451 23 I N -5.469 115.115 120.570 0.023 0.000 3.816 23 I HA 0.559 4.729 4.170 -0.001 0.000 0.334 23 I C 0.901 177.026 176.117 0.013 0.000 1.551 23 I CA 0.271 61.570 61.300 -0.001 0.000 1.153 23 I CB -0.178 37.789 38.000 -0.055 0.000 1.197 23 I HN 0.283 nan 8.210 nan 0.000 0.439 24 G N 1.895 110.719 108.800 0.041 0.000 2.153 24 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.252 24 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.252 24 G C 0.463 175.390 174.900 0.046 0.000 0.994 24 G CA 0.524 45.650 45.100 0.044 0.000 0.698 24 G HN 0.661 nan 8.290 nan 0.000 0.521 25 Q N -0.422 119.418 119.800 0.067 0.000 2.188 25 Q HA 0.190 4.530 4.340 -0.001 0.000 0.212 25 Q C 2.001 178.088 176.000 0.146 0.000 0.846 25 Q CA 0.030 55.890 55.803 0.096 0.000 0.989 25 Q CB -0.009 28.787 28.738 0.097 0.000 1.114 25 Q HN 0.600 nan 8.270 nan 0.000 0.488 26 N N 1.480 120.249 118.700 0.115 0.000 2.182 26 N HA -0.215 4.524 4.740 -0.001 0.000 0.192 26 N C 1.193 176.703 175.510 -0.000 0.000 1.007 26 N CA 1.442 54.548 53.050 0.093 0.000 0.873 26 N CB 0.128 38.675 38.487 0.099 0.000 0.998 26 N HN 0.282 nan 8.380 nan 0.000 0.436 27 A N -0.429 122.357 122.820 -0.056 0.000 2.258 27 A HA 0.002 4.322 4.320 -0.001 0.000 0.206 27 A C 1.083 178.624 177.584 -0.072 0.000 1.222 27 A CA 0.590 52.540 52.037 -0.145 0.000 0.822 27 A CB -0.064 18.832 19.000 -0.175 0.000 0.804 27 A HN 0.287 nan 8.150 nan 0.000 0.483 28 D N -0.600 119.801 120.400 0.002 0.000 2.323 28 D HA 0.167 4.806 4.640 -0.001 0.000 0.218 28 D C 0.506 176.770 176.300 -0.059 0.000 0.973 28 D CA 0.396 54.412 54.000 0.027 0.000 0.890 28 D CB 0.030 40.940 40.800 0.183 0.000 1.011 28 D HN 0.403 nan 8.370 nan 0.000 0.499 29 L N 0.994 122.135 121.223 -0.136 0.000 2.371 29 L HA 0.238 4.577 4.340 -0.001 0.000 0.272 29 L C 0.166 176.965 176.870 -0.119 0.000 1.124 29 L CA -0.184 54.528 54.840 -0.215 0.000 0.816 29 L CB 0.783 42.643 42.059 -0.331 0.000 1.129 29 L HN -0.167 nan 8.230 nan 0.000 0.448 30 D N 3.402 123.742 120.400 -0.101 0.000 2.930 30 D HA 0.325 4.965 4.640 -0.001 0.000 0.304 30 D C -0.385 175.892 176.300 -0.038 0.000 1.298 30 D CA -0.219 53.751 54.000 -0.051 0.000 0.949 30 D CB 0.090 40.867 40.800 -0.037 0.000 1.013 30 D HN 0.254 nan 8.370 nan 0.000 0.510 31 L N 1.493 122.692 121.223 -0.039 0.000 2.421 31 L HA 0.449 4.788 4.340 -0.001 0.000 0.263 31 L C -1.729 175.149 176.870 0.014 0.000 1.122 31 L CA -1.842 52.984 54.840 -0.023 0.000 0.804 31 L CB 0.905 42.939 42.059 -0.040 0.000 1.150 31 L HN 0.103 nan 8.230 nan 0.000 0.457 32 P HA 0.049 nan 4.420 nan 0.000 0.267 32 P C -1.536 175.775 177.300 0.019 0.000 1.205 32 P CA -0.022 63.108 63.100 0.050 0.000 0.765 32 P CB 0.817 32.560 31.700 0.073 0.000 0.828 33 Q N 2.174 121.980 119.800 0.010 0.000 2.685 33 Q HA 0.671 5.010 4.340 -0.001 0.000 0.301 33 Q C -1.531 174.436 176.000 -0.054 0.000 0.924 33 Q CA -1.087 54.700 55.803 -0.026 0.000 0.755 33 Q CB 1.320 30.058 28.738 0.000 0.000 1.470 33 Q HN 0.276 nan 8.270 nan 0.000 0.434 34 I N 1.008 121.514 120.570 -0.107 0.000 2.439 34 I HA 0.686 4.856 4.170 -0.001 0.000 0.285 34 I C -0.885 175.139 176.117 -0.155 0.000 1.021 34 I CA -0.842 60.380 61.300 -0.130 0.000 1.091 34 I CB 1.915 39.811 38.000 -0.173 0.000 1.242 34 I HN 0.782 nan 8.210 nan 0.000 0.439 35 A N 5.802 128.547 122.820 -0.126 0.000 2.324 35 A HA 0.735 5.055 4.320 -0.001 0.000 0.330 35 A C -0.866 176.641 177.584 -0.130 0.000 1.165 35 A CA -0.583 51.357 52.037 -0.161 0.000 0.813 35 A CB 1.809 20.727 19.000 -0.137 0.000 1.197 35 A HN 0.460 nan 8.150 nan 0.000 0.484 36 V N 3.289 123.116 119.914 -0.145 0.000 2.407 36 V HA 0.586 4.705 4.120 -0.001 0.000 0.278 36 V C -0.348 175.697 176.094 -0.082 0.000 1.037 36 V CA -0.023 62.216 62.300 -0.101 0.000 0.900 36 V CB 1.366 33.129 31.823 -0.100 0.000 0.983 36 V HN 1.170 nan 8.190 nan 0.000 0.459 37 V N 4.062 123.944 119.914 -0.054 0.000 2.709 37 V HA 1.135 5.255 4.120 -0.001 0.000 0.308 37 V C -0.136 175.942 176.094 -0.027 0.000 1.062 37 V CA 0.232 62.510 62.300 -0.037 0.000 0.901 37 V CB 1.211 33.020 31.823 -0.024 0.000 1.003 37 V HN 1.356 nan 8.190 nan 0.000 0.425 38 G N 1.638 110.423 108.800 -0.025 0.000 2.316 38 G HA2 0.613 4.572 3.960 -0.001 0.000 0.296 38 G HA3 0.613 4.572 3.960 -0.001 0.000 0.296 38 G C -0.216 174.670 174.900 -0.024 0.000 1.399 38 G CA -0.168 44.921 45.100 -0.018 0.000 0.833 38 G HN 1.421 nan 8.290 nan 0.000 0.565 39 G N -1.156 107.633 108.800 -0.020 0.000 2.667 39 G HA2 0.465 4.424 3.960 -0.001 0.000 0.250 39 G HA3 0.465 4.424 3.960 -0.001 0.000 0.250 39 G C 0.367 175.250 174.900 -0.029 0.000 1.212 39 G CA 0.189 45.273 45.100 -0.026 0.000 0.874 39 G HN 0.789 nan 8.290 nan 0.000 0.561 40 Q N -0.498 119.282 119.800 -0.033 0.000 2.286 40 Q HA 0.193 4.533 4.340 -0.001 0.000 0.290 40 Q C 0.690 176.673 176.000 -0.029 0.000 1.049 40 Q CA 0.905 56.688 55.803 -0.033 0.000 0.923 40 Q CB 0.078 28.796 28.738 -0.033 0.000 1.183 40 Q HN 0.603 nan 8.270 nan 0.000 0.383 41 S N 1.506 117.188 115.700 -0.031 0.000 3.476 41 S HA -0.293 4.177 4.470 -0.001 0.000 0.309 41 S C 0.696 175.280 174.600 -0.026 0.000 1.222 41 S CA 0.587 58.770 58.200 -0.029 0.000 0.922 41 S CB -1.547 61.637 63.200 -0.026 0.000 1.023 41 S HN 0.857 nan 8.310 nan 0.000 0.591 42 A N 0.463 123.268 122.820 -0.025 0.000 2.121 42 A HA 0.432 4.752 4.320 -0.001 0.000 0.218 42 A C 1.916 179.487 177.584 -0.021 0.000 1.154 42 A CA 1.344 53.369 52.037 -0.019 0.000 0.679 42 A CB -0.645 18.346 19.000 -0.014 0.000 0.795 42 A HN 2.155 nan 8.150 nan 0.000 0.458 43 G N -1.108 107.675 108.800 -0.028 0.000 2.151 43 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.156 43 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.156 43 G C 0.651 175.534 174.900 -0.028 0.000 1.017 43 G CA 0.469 45.551 45.100 -0.030 0.000 0.686 43 G HN 0.483 nan 8.290 nan 0.000 0.503 44 K N 0.401 120.781 120.400 -0.035 0.000 2.001 44 K HA 0.006 4.326 4.320 -0.001 0.000 0.208 44 K C 2.594 179.165 176.600 -0.049 0.000 1.048 44 K CA 1.638 57.902 56.287 -0.039 0.000 0.932 44 K CB -0.243 32.226 32.500 -0.051 0.000 0.715 44 K HN 0.263 nan 8.250 nan 0.000 0.437 45 S N 0.946 116.604 115.700 -0.069 0.000 2.399 45 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 45 S C 2.062 176.609 174.600 -0.087 0.000 1.022 45 S CA 1.236 59.377 58.200 -0.099 0.000 0.983 45 S CB -0.152 62.977 63.200 -0.119 0.000 0.803 45 S HN 0.212 nan 8.310 nan 0.000 0.480 46 S N 1.085 116.749 115.700 -0.059 0.000 2.382 46 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 46 S C 1.998 176.596 174.600 -0.004 0.000 1.027 46 S CA 0.923 59.098 58.200 -0.042 0.000 0.991 46 S CB -0.337 62.840 63.200 -0.037 0.000 0.823 46 S HN 0.329 nan 8.310 nan 0.000 0.469 47 V N 2.106 122.030 119.914 0.016 0.000 2.307 47 V HA -0.122 3.998 4.120 -0.001 0.000 0.245 47 V C 2.163 178.363 176.094 0.178 0.000 1.045 47 V CA 1.467 63.812 62.300 0.075 0.000 1.024 47 V CB -0.640 31.225 31.823 0.070 0.000 0.651 47 V HN 0.425 nan 8.190 nan 0.000 0.449 48 L N -0.248 121.043 121.223 0.114 0.000 2.093 48 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 48 L C 2.570 179.575 176.870 0.225 0.000 1.085 48 L CA 1.849 56.776 54.840 0.145 0.000 0.755 48 L CB -0.604 41.431 42.059 -0.039 0.000 0.904 48 L HN 0.434 nan 8.230 nan 0.000 0.435 49 E N 0.480 120.725 120.200 0.076 0.000 2.160 49 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 49 E C 1.800 178.535 176.600 0.224 0.000 0.991 49 E CA 1.065 57.523 56.400 0.096 0.000 0.810 49 E CB 0.111 29.760 29.700 -0.085 0.000 0.742 49 E HN 0.431 nan 8.360 nan 0.000 0.466 50 N N -0.141 118.650 118.700 0.151 0.000 2.364 50 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 50 N C 1.306 176.840 175.510 0.040 0.000 1.022 50 N CA 0.797 53.881 53.050 0.057 0.000 0.883 50 N CB -0.281 38.188 38.487 -0.029 0.000 0.965 50 N HN 0.238 nan 8.380 nan 0.000 0.438 51 F N 0.185 120.156 119.950 0.035 0.000 2.293 51 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 51 F C 2.169 177.972 175.800 0.005 0.000 1.086 51 F CA 0.561 58.571 58.000 0.016 0.000 1.375 51 F CB 0.089 39.099 39.000 0.017 0.000 1.045 51 F HN -0.130 nan 8.300 nan 0.000 0.516 52 V N -1.272 118.764 119.914 0.203 0.000 2.825 52 V HA 0.200 4.319 4.120 -0.001 0.000 0.246 52 V C 1.953 177.998 176.094 -0.082 0.000 1.068 52 V CA 1.083 63.389 62.300 0.009 0.000 1.088 52 V CB -0.491 31.233 31.823 -0.165 0.000 0.733 52 V HN 0.470 nan 8.190 nan 0.000 0.468 53 G N 0.798 109.578 108.800 -0.034 0.000 2.159 53 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.256 53 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.256 53 G C 0.184 174.993 174.900 -0.151 0.000 0.977 53 G CA 0.184 45.226 45.100 -0.097 0.000 0.652 53 G HN 0.391 nan 8.290 nan 0.000 0.531 54 R N -0.036 120.357 120.500 -0.179 0.000 2.837 54 R HA 0.503 4.843 4.340 -0.001 0.000 0.271 54 R C -1.410 174.922 176.300 0.053 0.000 0.993 54 R CA -1.053 54.902 56.100 -0.241 0.000 0.931 54 R CB 0.857 30.631 30.300 -0.877 0.000 1.206 54 R HN 0.094 nan 8.270 nan 0.000 0.474 55 D N 2.209 122.664 120.400 0.093 0.000 2.325 55 D HA 0.221 4.861 4.640 -0.001 0.000 0.251 55 D C 0.567 177.070 176.300 0.338 0.000 1.196 55 D CA 0.193 54.291 54.000 0.163 0.000 0.866 55 D CB 0.245 41.101 40.800 0.094 0.000 1.101 55 D HN 0.541 nan 8.370 nan 0.000 0.476 56 F N 0.354 120.357 119.950 0.088 0.000 3.020 56 F HA 0.280 4.807 4.527 -0.000 0.000 0.392 56 F C -0.821 175.040 175.800 0.103 0.000 1.018 56 F CA -0.528 57.567 58.000 0.158 0.000 1.045 56 F CB 0.188 39.373 39.000 0.308 0.000 1.261 56 F HN 0.045 nan 8.300 nan 0.000 0.549 57 L N 3.656 124.495 121.223 -0.641 0.000 2.295 57 L HA 0.554 4.894 4.340 -0.001 0.000 0.285 57 L C -2.450 174.287 176.870 -0.221 0.000 1.035 57 L CA -1.921 52.606 54.840 -0.523 0.000 0.806 57 L CB 1.404 43.063 42.059 -0.668 0.000 1.214 57 L HN -0.247 nan 8.230 nan 0.000 0.426 58 P HA 0.207 nan 4.420 nan 0.000 0.267 58 P C -1.000 176.250 177.300 -0.083 0.000 1.209 58 P CA 0.093 63.150 63.100 -0.072 0.000 0.763 58 P CB 0.599 32.271 31.700 -0.046 0.000 0.816 59 R N 1.880 122.341 120.500 -0.065 0.000 2.837 59 R HA 0.883 5.222 4.340 -0.001 0.000 0.271 59 R C -0.369 175.907 176.300 -0.041 0.000 0.993 59 R CA -0.686 55.378 56.100 -0.060 0.000 0.931 59 R CB 2.495 32.755 30.300 -0.065 0.000 1.206 59 R HN 0.680 nan 8.270 nan 0.000 0.474 60 G N 0.016 108.793 108.800 -0.038 0.000 2.350 60 G HA2 0.147 4.107 3.960 -0.001 0.000 0.305 60 G HA3 0.147 4.107 3.960 -0.001 0.000 0.305 60 G C -1.115 173.768 174.900 -0.028 0.000 1.479 60 G CA -0.717 44.365 45.100 -0.029 0.000 0.949 60 G HN 0.616 nan 8.290 nan 0.000 0.651 61 S N -0.363 115.323 115.700 -0.024 0.000 2.600 61 S HA 0.809 5.278 4.470 -0.001 0.000 0.265 61 S C 1.108 175.695 174.600 -0.021 0.000 1.325 61 S CA 1.004 59.191 58.200 -0.022 0.000 1.002 61 S CB 1.220 64.409 63.200 -0.018 0.000 0.921 61 S HN 2.812 nan 8.310 nan 0.000 0.554 62 G N 0.133 108.921 108.800 -0.020 0.000 2.796 62 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.571 62 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.571 62 G C -0.499 174.387 174.900 -0.023 0.000 1.370 62 G CA -0.350 44.738 45.100 -0.019 0.000 0.856 62 G HN 1.321 nan 8.290 nan 0.000 0.538 63 I N 0.934 121.491 120.570 -0.022 0.000 2.436 63 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 63 I C 1.158 177.260 176.117 -0.025 0.000 1.083 63 I CA -0.331 60.954 61.300 -0.025 0.000 1.372 63 I CB 0.607 38.593 38.000 -0.024 0.000 1.408 63 I HN 0.418 nan 8.210 nan 0.000 0.516 64 V N 5.046 124.942 119.914 -0.030 0.000 3.001 64 V HA 0.054 4.174 4.120 -0.001 0.000 0.228 64 V C 0.824 176.896 176.094 -0.036 0.000 1.204 64 V CA 0.404 62.685 62.300 -0.032 0.000 1.247 64 V CB 0.199 32.001 31.823 -0.036 0.000 1.093 64 V HN 0.699 nan 8.190 nan 0.000 0.504 65 T N 2.020 116.549 114.554 -0.043 0.000 2.799 65 T HA 0.271 4.621 4.350 -0.001 0.000 0.296 65 T C 0.774 175.453 174.700 -0.035 0.000 0.947 65 T CA 0.305 62.378 62.100 -0.045 0.000 1.141 65 T CB 0.631 69.464 68.868 -0.058 0.000 0.891 65 T HN 0.283 nan 8.240 nan 0.000 0.533 66 R N 1.698 122.182 120.500 -0.028 0.000 2.531 66 R HA 0.252 4.591 4.340 -0.001 0.000 0.316 66 R C 0.395 176.689 176.300 -0.011 0.000 0.955 66 R CA -0.163 55.925 56.100 -0.020 0.000 1.120 66 R CB 0.894 31.183 30.300 -0.018 0.000 1.361 66 R HN 0.406 nan 8.270 nan 0.000 0.534 67 R N 0.309 120.802 120.500 -0.011 0.000 2.740 67 R HA 0.373 4.713 4.340 -0.001 0.000 0.273 67 R C -2.923 173.375 176.300 -0.002 0.000 0.998 67 R CA -2.075 54.028 56.100 0.005 0.000 0.900 67 R CB 2.121 32.423 30.300 0.004 0.000 1.223 67 R HN -0.183 nan 8.270 nan 0.000 0.466 68 P HA 0.078 nan 4.420 nan 0.000 0.271 68 P C -1.307 175.978 177.300 -0.025 0.000 1.218 68 P CA -0.354 62.724 63.100 -0.038 0.000 0.780 68 P CB 0.580 32.313 31.700 0.054 0.000 0.901 69 L N 4.052 125.226 121.223 -0.081 0.000 2.372 69 L HA 0.369 4.708 4.340 -0.001 0.000 0.273 69 L C -1.191 175.640 176.870 -0.064 0.000 0.989 69 L CA -0.503 54.324 54.840 -0.023 0.000 0.841 69 L CB 1.539 43.594 42.059 -0.007 0.000 1.225 69 L HN -0.001 nan 8.230 nan 0.000 0.414 70 V N 6.349 126.258 119.914 -0.008 0.000 2.339 70 V HA 0.247 4.367 4.120 -0.001 0.000 0.261 70 V C -0.068 176.011 176.094 -0.024 0.000 1.058 70 V CA -0.323 61.965 62.300 -0.019 0.000 0.897 70 V CB 0.918 32.777 31.823 0.061 0.000 1.052 70 V HN 0.622 nan 8.190 nan 0.000 0.480 71 L N 6.476 127.665 121.223 -0.058 0.000 2.259 71 L HA 0.431 4.770 4.340 -0.001 0.000 0.288 71 L C 0.169 176.976 176.870 -0.106 0.000 1.051 71 L CA 0.318 55.121 54.840 -0.061 0.000 0.824 71 L CB 1.006 43.057 42.059 -0.012 0.000 1.206 71 L HN 0.634 nan 8.230 nan 0.000 0.429 72 Q N 6.030 125.748 119.800 -0.137 0.000 2.331 72 Q HA 0.444 4.784 4.340 -0.001 0.000 0.257 72 Q C -1.118 174.747 176.000 -0.224 0.000 0.957 72 Q CA -0.290 55.415 55.803 -0.164 0.000 0.923 72 Q CB 1.561 30.199 28.738 -0.166 0.000 1.212 72 Q HN 0.622 nan 8.270 nan 0.000 0.443 73 L N 3.151 124.266 121.223 -0.181 0.000 2.275 73 L HA 0.543 4.882 4.340 -0.001 0.000 0.288 73 L C -0.559 176.204 176.870 -0.177 0.000 1.046 73 L CA -0.911 53.822 54.840 -0.178 0.000 0.805 73 L CB 1.241 43.243 42.059 -0.094 0.000 1.193 73 L HN 0.311 nan 8.230 nan 0.000 0.426 74 V N 2.586 122.363 119.914 -0.228 0.000 2.483 74 V HA 0.203 4.322 4.120 -0.001 0.000 0.297 74 V C -0.121 175.948 176.094 -0.041 0.000 1.027 74 V CA -0.824 61.391 62.300 -0.141 0.000 0.855 74 V CB 1.914 33.627 31.823 -0.184 0.000 0.995 74 V HN 0.712 nan 8.190 nan 0.000 0.424 75 N N 3.156 121.847 118.700 -0.015 0.000 2.468 75 N HA 0.543 5.283 4.740 -0.001 0.000 0.265 75 N C -0.267 175.260 175.510 0.029 0.000 1.199 75 N CA 0.560 53.608 53.050 -0.004 0.000 0.928 75 N CB 0.761 39.238 38.487 -0.016 0.000 1.059 75 N HN 1.024 nan 8.380 nan 0.000 0.467 76 A N 2.152 124.988 122.820 0.026 0.000 2.602 76 A HA 0.427 4.747 4.320 -0.001 0.000 0.290 76 A C 0.787 178.366 177.584 -0.009 0.000 1.114 76 A CA -0.656 51.400 52.037 0.032 0.000 0.683 76 A CB 0.751 19.804 19.000 0.089 0.000 1.281 76 A HN 0.577 nan 8.150 nan 0.000 0.416 77 T N 0.135 114.682 114.554 -0.011 0.000 2.857 77 T HA 0.039 4.388 4.350 -0.001 0.000 0.266 77 T C 1.104 175.800 174.700 -0.007 0.000 1.048 77 T CA 2.108 64.196 62.100 -0.021 0.000 1.139 77 T CB -0.160 68.698 68.868 -0.015 0.000 0.874 77 T HN 0.812 nan 8.240 nan 0.000 0.455 78 T N 1.027 115.600 114.554 0.032 0.000 2.936 78 T HA 0.387 4.736 4.350 -0.001 0.000 0.282 78 T C -1.174 173.609 174.700 0.138 0.000 1.003 78 T CA -0.881 61.271 62.100 0.087 0.000 1.005 78 T CB 1.431 70.369 68.868 0.117 0.000 1.097 78 T HN 0.228 nan 8.240 nan 0.000 0.532 79 E N 2.023 122.340 120.200 0.195 0.000 2.216 79 E HA 0.516 4.865 4.350 -0.001 0.000 0.260 79 E C -1.737 175.057 176.600 0.322 0.000 0.880 79 E CA -0.747 55.787 56.400 0.223 0.000 0.765 79 E CB 0.876 30.707 29.700 0.218 0.000 1.174 79 E HN 0.684 nan 8.360 nan 0.000 0.417 80 Y N 1.082 121.456 120.300 0.124 0.000 2.677 80 Y HA 0.744 5.292 4.550 -0.004 0.000 0.334 80 Y C -1.902 174.013 175.900 0.024 0.000 1.196 80 Y CA -1.066 57.053 58.100 0.031 0.000 1.059 80 Y CB 0.646 39.128 38.460 0.037 0.000 1.315 80 Y HN 0.414 nan 8.280 nan 0.000 0.455 81 A N 1.253 124.099 122.820 0.044 0.000 2.413 81 A HA 0.810 5.130 4.320 -0.001 0.000 0.307 81 A C -1.448 176.195 177.584 0.098 0.000 1.087 81 A CA -0.687 51.263 52.037 -0.146 0.000 0.750 81 A CB 2.048 20.797 19.000 -0.417 0.000 1.296 81 A HN 0.847 nan 8.150 nan 0.000 0.423 82 E N 0.564 120.711 120.200 -0.089 0.000 2.304 82 E HA 0.564 4.914 4.350 -0.001 0.000 0.277 82 E C -1.949 174.562 176.600 -0.149 0.000 0.898 82 E CA -0.400 56.046 56.400 0.078 0.000 0.764 82 E CB 1.258 31.098 29.700 0.233 0.000 1.216 82 E HN 0.481 nan 8.360 nan 0.000 0.419 83 F N 3.681 123.637 119.950 0.009 0.000 2.404 83 F HA 0.246 4.771 4.527 -0.003 0.000 0.339 83 F C 1.155 176.906 175.800 -0.082 0.000 1.105 83 F CA -0.680 57.258 58.000 -0.104 0.000 1.087 83 F CB 1.153 39.925 39.000 -0.380 0.000 1.143 83 F HN 0.529 nan 8.300 nan 0.000 0.491 84 L N 3.322 124.656 121.223 0.186 0.000 2.131 84 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 84 L C 2.669 179.634 176.870 0.159 0.000 1.092 84 L CA 1.803 56.736 54.840 0.155 0.000 0.759 84 L CB -0.907 41.249 42.059 0.163 0.000 0.903 84 L HN 0.717 nan 8.230 nan 0.000 0.435 85 H N -2.040 117.139 119.070 0.181 0.000 2.555 85 H HA 0.066 4.623 4.556 0.000 0.000 0.269 85 H C 0.129 175.523 175.328 0.111 0.000 0.988 85 H CA 0.645 56.763 56.048 0.116 0.000 1.178 85 H CB -0.746 29.058 29.762 0.070 0.000 1.373 85 H HN 0.486 nan 8.280 nan 0.000 0.588 86 C N 1.783 121.014 119.300 -0.116 0.000 3.493 86 C HA 0.422 4.882 4.460 -0.001 0.000 0.228 86 C C 0.374 175.397 174.990 0.054 0.000 1.227 86 C CA -1.531 57.477 59.018 -0.015 0.000 1.291 86 C CB -0.264 27.454 27.740 -0.037 0.000 1.820 86 C HN 0.479 nan 8.230 nan 0.000 0.547 87 K N 1.013 121.451 120.400 0.065 0.000 2.440 87 K HA 0.477 4.796 4.320 -0.001 0.000 0.270 87 K C 1.253 177.888 176.600 0.057 0.000 0.980 87 K CA 0.909 57.241 56.287 0.075 0.000 0.953 87 K CB 0.119 32.659 32.500 0.067 0.000 0.925 87 K HN 1.676 nan 8.250 nan 0.000 0.497 88 G N 1.438 110.273 108.800 0.058 0.000 2.363 88 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.238 88 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.238 88 G C -0.423 174.478 174.900 0.002 0.000 1.062 88 G CA 0.340 45.454 45.100 0.022 0.000 0.629 88 G HN 0.624 nan 8.290 nan 0.000 0.514 89 K N 1.556 121.968 120.400 0.020 0.000 2.312 89 K HA 0.478 4.798 4.320 -0.001 0.000 0.287 89 K C -0.075 176.534 176.600 0.015 0.000 1.062 89 K CA 0.101 56.358 56.287 -0.050 0.000 0.934 89 K CB 0.868 33.325 32.500 -0.070 0.000 1.027 89 K HN 0.244 nan 8.250 nan 0.000 0.478 90 K N 3.047 123.391 120.400 -0.092 0.000 2.244 90 K HA 0.341 4.661 4.320 -0.001 0.000 0.260 90 K C -0.931 175.625 176.600 -0.073 0.000 0.951 90 K CA -0.644 55.667 56.287 0.039 0.000 0.826 90 K CB 1.045 33.464 32.500 -0.135 0.000 1.108 90 K HN 0.266 nan 8.250 nan 0.000 0.433 91 F N 0.857 120.835 119.950 0.046 0.000 2.420 91 F HA 0.182 4.708 4.527 -0.002 0.000 0.342 91 F C 1.511 177.238 175.800 -0.122 0.000 1.113 91 F CA -0.425 57.550 58.000 -0.042 0.000 1.059 91 F CB 1.873 40.829 39.000 -0.073 0.000 1.128 91 F HN 0.624 nan 8.300 nan 0.000 0.475 92 T N -3.135 111.443 114.554 0.041 0.000 2.955 92 T HA 0.078 4.428 4.350 -0.001 0.000 0.251 92 T C 0.102 174.796 174.700 -0.010 0.000 1.002 92 T CA -0.074 62.025 62.100 -0.002 0.000 0.970 92 T CB 0.007 68.904 68.868 0.048 0.000 1.091 92 T HN 0.344 nan 8.240 nan 0.000 0.495 93 D N 0.669 121.098 120.400 0.048 0.000 2.347 93 D HA 0.308 4.948 4.640 -0.001 0.000 0.235 93 D C 0.054 176.421 176.300 0.111 0.000 1.149 93 D CA -1.228 52.849 54.000 0.129 0.000 0.850 93 D CB 0.303 41.190 40.800 0.145 0.000 1.061 93 D HN 0.142 nan 8.370 nan 0.000 0.487 94 F N 1.933 121.974 119.950 0.152 0.000 2.365 94 F HA -0.067 4.460 4.527 0.001 0.000 0.300 94 F C 2.224 178.131 175.800 0.179 0.000 1.090 94 F CA 0.499 58.590 58.000 0.151 0.000 1.408 94 F CB 0.084 39.157 39.000 0.121 0.000 1.060 94 F HN 0.403 nan 8.300 nan 0.000 0.534 95 E N 0.714 121.091 120.200 0.295 0.000 2.106 95 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 95 E C 1.890 178.604 176.600 0.190 0.000 0.984 95 E CA 1.333 57.861 56.400 0.214 0.000 0.806 95 E CB -0.190 29.608 29.700 0.163 0.000 0.750 95 E HN 0.171 nan 8.360 nan 0.000 0.458 96 E N -0.062 120.266 120.200 0.213 0.000 2.150 96 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 96 E C 2.172 178.886 176.600 0.190 0.000 0.985 96 E CA 0.839 57.391 56.400 0.254 0.000 0.814 96 E CB -0.165 29.761 29.700 0.377 0.000 0.752 96 E HN 0.223 nan 8.360 nan 0.000 0.466 97 V N 1.286 121.261 119.914 0.102 0.000 2.358 97 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 97 V C 2.601 178.796 176.094 0.167 0.000 1.047 97 V CA 1.759 64.041 62.300 -0.031 0.000 1.035 97 V CB -0.469 31.341 31.823 -0.021 0.000 0.658 97 V HN 0.185 nan 8.190 nan 0.000 0.452 98 R N -0.172 120.450 120.500 0.204 0.000 2.073 98 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 98 R C 2.298 178.651 176.300 0.089 0.000 1.134 98 R CA 1.669 57.862 56.100 0.156 0.000 0.952 98 R CB -0.304 30.080 30.300 0.140 0.000 0.850 98 R HN 0.443 nan 8.270 nan 0.000 0.433 99 L N 0.385 121.659 121.223 0.085 0.000 2.083 99 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 99 L C 2.522 179.400 176.870 0.013 0.000 1.083 99 L CA 1.358 56.231 54.840 0.055 0.000 0.752 99 L CB -0.394 41.711 42.059 0.078 0.000 0.899 99 L HN 0.237 nan 8.230 nan 0.000 0.433 100 E N 0.860 121.046 120.200 -0.023 0.000 2.072 100 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 100 E C 2.065 178.537 176.600 -0.213 0.000 0.985 100 E CA 1.326 57.622 56.400 -0.173 0.000 0.801 100 E CB -0.173 29.258 29.700 -0.448 0.000 0.750 100 E HN 0.411 nan 8.360 nan 0.000 0.452 101 I N 0.495 121.017 120.570 -0.079 0.000 2.226 101 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 101 I C 2.557 178.654 176.117 -0.034 0.000 1.100 101 I CA 1.538 62.837 61.300 -0.003 0.000 1.374 101 I CB -0.291 37.779 38.000 0.117 0.000 1.057 101 I HN 0.257 nan 8.210 nan 0.000 0.413 102 E N 1.111 121.299 120.200 -0.021 0.000 2.077 102 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 102 E C 2.273 178.850 176.600 -0.038 0.000 0.989 102 E CA 1.329 57.715 56.400 -0.023 0.000 0.800 102 E CB -0.016 29.680 29.700 -0.006 0.000 0.746 102 E HN 0.483 nan 8.360 nan 0.000 0.452 103 A N 0.880 123.672 122.820 -0.046 0.000 1.898 103 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 103 A C 2.042 179.576 177.584 -0.083 0.000 1.181 103 A CA 1.692 53.699 52.037 -0.049 0.000 0.620 103 A CB -0.519 18.460 19.000 -0.034 0.000 0.819 103 A HN 0.281 nan 8.150 nan 0.000 0.442 104 E N -0.145 119.973 120.200 -0.137 0.000 2.150 104 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 104 E C 1.934 178.445 176.600 -0.148 0.000 0.985 104 E CA 1.918 58.188 56.400 -0.217 0.000 0.814 104 E CB -0.581 28.874 29.700 -0.408 0.000 0.752 104 E HN 0.503 nan 8.360 nan 0.000 0.466 105 T N 0.807 115.303 114.554 -0.097 0.000 2.701 105 T HA -0.108 4.241 4.350 -0.001 0.000 0.263 105 T C 1.098 175.768 174.700 -0.051 0.000 1.040 105 T CA 1.373 63.436 62.100 -0.062 0.000 1.147 105 T CB -0.402 68.441 68.868 -0.041 0.000 0.865 105 T HN 0.196 nan 8.240 nan 0.000 0.426 106 D N 0.710 121.083 120.400 -0.045 0.000 2.182 106 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 106 D C 2.166 178.445 176.300 -0.035 0.000 0.986 106 D CA 0.743 54.724 54.000 -0.033 0.000 0.847 106 D CB -0.304 40.481 40.800 -0.026 0.000 0.942 106 D HN 0.299 nan 8.370 nan 0.000 0.467 107 R N 0.508 120.979 120.500 -0.049 0.000 2.083 107 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 107 R C 1.902 178.178 176.300 -0.040 0.000 1.137 107 R CA 1.297 57.369 56.100 -0.046 0.000 0.951 107 R CB -0.092 30.167 30.300 -0.068 0.000 0.851 107 R HN 0.064 nan 8.270 nan 0.000 0.434 108 V N -0.485 119.401 119.914 -0.046 0.000 2.599 108 V HA -0.091 4.029 4.120 -0.001 0.000 0.245 108 V C 2.099 178.181 176.094 -0.021 0.000 1.046 108 V CA 1.880 64.160 62.300 -0.033 0.000 1.065 108 V CB 0.301 32.101 31.823 -0.039 0.000 0.703 108 V HN 0.650 nan 8.190 nan 0.000 0.464 109 T N -2.682 111.858 114.554 -0.022 0.000 3.069 109 T HA 0.469 4.819 4.350 -0.001 0.000 0.252 109 T C 1.090 175.783 174.700 -0.013 0.000 1.053 109 T CA 0.696 62.787 62.100 -0.014 0.000 0.964 109 T CB 0.414 69.274 68.868 -0.014 0.000 1.005 109 T HN 0.972 nan 8.240 nan 0.000 0.532 110 G N 1.617 110.408 108.800 -0.016 0.000 2.645 110 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.239 110 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.239 110 G C 0.398 175.290 174.900 -0.012 0.000 1.331 110 G CA 0.473 45.565 45.100 -0.012 0.000 0.890 110 G HN 1.212 nan 8.290 nan 0.000 0.572 111 T N -2.804 111.744 114.554 -0.009 0.000 3.288 111 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 111 T C 0.771 175.467 174.700 -0.007 0.000 1.008 111 T CA 0.731 62.826 62.100 -0.009 0.000 0.929 111 T CB -0.104 68.759 68.868 -0.007 0.000 1.152 111 T HN 1.286 nan 8.240 nan 0.000 0.517 112 N N 1.833 120.529 118.700 -0.006 0.000 2.389 112 N HA 0.177 4.917 4.740 -0.001 0.000 0.260 112 N C 0.153 175.660 175.510 -0.005 0.000 1.191 112 N CA -0.571 52.476 53.050 -0.005 0.000 0.885 112 N CB 0.028 38.513 38.487 -0.003 0.000 1.162 112 N HN 0.486 nan 8.380 nan 0.000 0.512 113 K N -1.858 118.538 120.400 -0.008 0.000 3.446 113 K HA -0.129 4.190 4.320 -0.001 0.000 0.312 113 K C 0.628 177.223 176.600 -0.009 0.000 1.329 113 K CA 0.903 57.185 56.287 -0.009 0.000 0.935 113 K CB -1.763 30.732 32.500 -0.009 0.000 1.281 113 K HN 0.497 nan 8.250 nan 0.000 0.457 114 G N 1.093 109.889 108.800 -0.007 0.000 2.616 114 G HA2 0.596 4.556 3.960 -0.001 0.000 0.268 114 G HA3 0.596 4.556 3.960 -0.001 0.000 0.268 114 G C 0.329 175.225 174.900 -0.005 0.000 1.213 114 G CA -0.376 44.721 45.100 -0.004 0.000 0.926 114 G HN 0.304 nan 8.290 nan 0.000 0.523 115 I N -3.186 117.384 120.570 -0.001 0.000 3.206 115 I HA 0.875 5.044 4.170 -0.001 0.000 0.313 115 I C -0.535 175.587 176.117 0.007 0.000 1.103 115 I CA -1.137 60.163 61.300 0.001 0.000 0.985 115 I CB 2.381 40.382 38.000 0.002 0.000 1.240 115 I HN 0.570 nan 8.210 nan 0.000 0.464 116 S N 1.209 116.916 115.700 0.012 0.000 2.543 116 S HA 0.536 5.006 4.470 -0.001 0.000 0.273 116 S C -2.457 172.165 174.600 0.037 0.000 1.152 116 S CA -0.922 57.290 58.200 0.020 0.000 0.910 116 S CB 2.089 65.296 63.200 0.010 0.000 1.105 116 S HN 0.660 nan 8.310 nan 0.000 0.465 117 P HA 0.112 nan 4.420 nan 0.000 0.241 117 P C 0.101 177.452 177.300 0.085 0.000 1.191 117 P CA 0.167 63.312 63.100 0.075 0.000 0.771 117 P CB -0.054 31.683 31.700 0.062 0.000 0.929 118 V N 4.776 124.725 119.914 0.058 0.000 2.446 118 V HA 0.105 4.225 4.120 -0.001 0.000 0.276 118 V C -1.695 174.443 176.094 0.074 0.000 1.030 118 V CA -1.174 61.161 62.300 0.058 0.000 1.033 118 V CB 0.171 32.014 31.823 0.032 0.000 0.993 118 V HN 0.149 nan 8.190 nan 0.000 0.477 119 P HA 0.375 nan 4.420 nan 0.000 0.276 119 P C -0.599 176.765 177.300 0.106 0.000 1.244 119 P CA -0.416 62.758 63.100 0.125 0.000 0.801 119 P CB 1.366 33.187 31.700 0.201 0.000 1.006 120 I N 2.283 122.919 120.570 0.109 0.000 2.359 120 I HA 0.245 4.414 4.170 -0.001 0.000 0.294 120 I C 0.629 176.866 176.117 0.200 0.000 0.987 120 I CA -0.481 60.917 61.300 0.163 0.000 1.225 120 I CB 0.683 38.782 38.000 0.165 0.000 1.366 120 I HN 0.155 nan 8.210 nan 0.000 0.466 121 N N 7.051 125.902 118.700 0.250 0.000 2.444 121 N HA 0.437 5.177 4.740 -0.001 0.000 0.262 121 N C -1.253 174.337 175.510 0.134 0.000 0.974 121 N CA -0.526 52.623 53.050 0.166 0.000 0.933 121 N CB 2.586 41.157 38.487 0.140 0.000 1.137 121 N HN 0.284 nan 8.380 nan 0.000 0.498 122 L N 2.399 123.612 121.223 -0.018 0.000 2.385 122 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 122 L C -0.534 176.176 176.870 -0.267 0.000 0.990 122 L CA -0.693 53.979 54.840 -0.281 0.000 0.821 122 L CB 1.541 43.363 42.059 -0.395 0.000 1.279 122 L HN 0.466 nan 8.230 nan 0.000 0.412 123 R N 3.851 124.146 120.500 -0.342 0.000 2.494 123 R HA 0.828 5.167 4.340 -0.001 0.000 0.305 123 R C -2.005 173.990 176.300 -0.509 0.000 0.959 123 R CA -0.517 55.347 56.100 -0.394 0.000 0.864 123 R CB 1.781 31.856 30.300 -0.375 0.000 1.159 123 R HN 0.499 nan 8.270 nan 0.000 0.446 124 V N 5.643 125.241 119.914 -0.527 0.000 2.444 124 V HA 0.398 4.518 4.120 -0.001 0.000 0.294 124 V C -1.174 174.611 176.094 -0.516 0.000 1.022 124 V CA -0.706 61.322 62.300 -0.453 0.000 0.850 124 V CB 1.302 32.946 31.823 -0.298 0.000 0.992 124 V HN 0.688 nan 8.190 nan 0.000 0.426 125 Y N 2.691 122.780 120.300 -0.352 0.000 2.330 125 Y HA 0.700 5.249 4.550 -0.002 0.000 0.336 125 Y C 0.576 176.379 175.900 -0.162 0.000 1.036 125 Y CA -0.112 57.807 58.100 -0.302 0.000 1.125 125 Y CB 1.999 40.155 38.460 -0.506 0.000 1.194 125 Y HN 0.634 nan 8.280 nan 0.000 0.469 126 S N 3.774 119.491 115.700 0.028 0.000 2.542 126 S HA 0.352 4.821 4.470 -0.001 0.000 0.276 126 S C -2.605 171.942 174.600 -0.089 0.000 1.148 126 S CA -1.343 56.854 58.200 -0.004 0.000 0.886 126 S CB 1.783 64.997 63.200 0.024 0.000 1.109 126 S HN 0.346 nan 8.310 nan 0.000 0.458 127 P HA 0.085 nan 4.420 nan 0.000 0.241 127 P C 0.427 177.530 177.300 -0.330 0.000 1.191 127 P CA 0.632 63.553 63.100 -0.299 0.000 0.771 127 P CB -0.156 31.320 31.700 -0.375 0.000 0.929 128 H N -0.664 118.404 119.070 -0.003 0.000 2.622 128 H HA 0.142 4.698 4.556 0.000 0.000 0.269 128 H C 1.174 176.490 175.328 -0.019 0.000 0.977 128 H CA 0.098 56.136 56.048 -0.017 0.000 1.179 128 H CB 0.191 29.934 29.762 -0.032 0.000 1.458 128 H HN 0.070 nan 8.280 nan 0.000 0.531 129 V N -0.547 119.403 119.914 0.060 0.000 2.973 129 V HA 0.383 4.503 4.120 -0.001 0.000 0.314 129 V C 0.545 176.659 176.094 0.033 0.000 1.066 129 V CA -1.048 61.283 62.300 0.051 0.000 1.021 129 V CB 1.682 33.520 31.823 0.025 0.000 1.076 129 V HN -0.055 nan 8.190 nan 0.000 0.462 130 L N 1.335 122.594 121.223 0.060 0.000 2.469 130 L HA 0.425 4.764 4.340 -0.001 0.000 0.253 130 L C 0.344 177.219 176.870 0.008 0.000 1.143 130 L CA -0.353 54.511 54.840 0.041 0.000 0.804 130 L CB 0.435 42.547 42.059 0.089 0.000 1.214 130 L HN 0.740 nan 8.230 nan 0.000 0.476 131 N N 1.420 120.110 118.700 -0.016 0.000 3.083 131 N HA 0.471 5.210 4.740 -0.001 0.000 0.260 131 N C -1.246 174.237 175.510 -0.045 0.000 1.163 131 N CA -0.073 52.952 53.050 -0.041 0.000 1.060 131 N CB 0.236 38.692 38.487 -0.052 0.000 1.345 131 N HN 0.283 nan 8.380 nan 0.000 0.515 132 L N -0.168 121.023 121.223 -0.053 0.000 2.359 132 L HA 0.595 4.935 4.340 -0.001 0.000 0.256 132 L C -0.225 176.580 176.870 -0.108 0.000 1.026 132 L CA -0.921 53.876 54.840 -0.073 0.000 0.828 132 L CB 2.357 44.367 42.059 -0.081 0.000 1.406 132 L HN 0.105 nan 8.230 nan 0.000 0.413 133 T N 2.425 116.913 114.554 -0.110 0.000 2.792 133 T HA 0.656 5.006 4.350 -0.001 0.000 0.280 133 T C -0.454 174.151 174.700 -0.158 0.000 0.990 133 T CA -0.373 61.658 62.100 -0.115 0.000 0.960 133 T CB 0.972 69.798 68.868 -0.070 0.000 0.939 133 T HN 0.224 nan 8.240 nan 0.000 0.439 134 L N 2.749 123.856 121.223 -0.193 0.000 2.330 134 L HA 0.794 5.134 4.340 -0.001 0.000 0.271 134 L C -0.657 176.089 176.870 -0.205 0.000 1.013 134 L CA -1.270 53.421 54.840 -0.248 0.000 0.816 134 L CB 1.944 43.801 42.059 -0.337 0.000 1.287 134 L HN 0.297 nan 8.230 nan 0.000 0.435 135 V N 0.652 120.419 119.914 -0.246 0.000 2.409 135 V HA 0.250 4.369 4.120 -0.001 0.000 0.290 135 V C -0.740 175.170 176.094 -0.307 0.000 1.017 135 V CA -0.575 61.528 62.300 -0.329 0.000 0.841 135 V CB 1.604 33.086 31.823 -0.567 0.000 1.003 135 V HN 0.619 nan 8.190 nan 0.000 0.426 136 D N 4.225 124.481 120.400 -0.240 0.000 2.256 136 D HA 0.639 5.279 4.640 -0.001 0.000 0.250 136 D C -0.696 175.480 176.300 -0.207 0.000 1.093 136 D CA 0.187 54.074 54.000 -0.189 0.000 0.882 136 D CB 1.228 41.945 40.800 -0.138 0.000 1.185 136 D HN 0.400 nan 8.370 nan 0.000 0.437 137 L N 3.716 124.838 121.223 -0.168 0.000 2.409 137 L HA 0.465 4.804 4.340 -0.001 0.000 0.262 137 L C -2.267 174.554 176.870 -0.082 0.000 0.992 137 L CA -2.119 52.639 54.840 -0.137 0.000 0.817 137 L CB 2.480 44.449 42.059 -0.151 0.000 1.350 137 L HN 0.257 nan 8.230 nan 0.000 0.411 138 P HA 0.099 nan 4.420 nan 0.000 0.269 138 P C -0.170 177.104 177.300 -0.042 0.000 1.209 138 P CA -0.080 62.994 63.100 -0.043 0.000 0.776 138 P CB 0.675 32.358 31.700 -0.028 0.000 0.876 142 K N -0.222 120.125 120.400 -0.088 0.000 2.424 142 K HA 0.407 4.726 4.320 -0.001 0.000 0.198 142 K C 0.691 177.255 176.600 -0.060 0.000 1.190 142 K CA 0.984 57.220 56.287 -0.084 0.000 0.935 142 K CB 0.810 33.282 32.500 -0.048 0.000 1.087 142 K HN 0.864 nan 8.250 nan 0.000 0.524 143 V N 1.042 120.931 119.914 -0.043 0.000 2.709 143 V HA 0.576 4.696 4.120 -0.001 0.000 0.308 143 V C -2.790 173.290 176.094 -0.022 0.000 1.062 143 V CA -2.375 59.912 62.300 -0.022 0.000 0.901 143 V CB 2.201 34.018 31.823 -0.009 0.000 1.003 143 V HN -0.070 nan 8.190 nan 0.000 0.425 144 P HA 0.486 nan 4.420 nan 0.000 0.275 144 P C -0.491 176.805 177.300 -0.006 0.000 1.228 144 P CA -0.064 63.031 63.100 -0.008 0.000 0.786 144 P CB 1.761 33.463 31.700 0.004 0.000 0.927 145 V N -2.439 117.471 119.914 -0.007 0.000 3.102 145 V HA 0.833 4.953 4.120 -0.001 0.000 0.312 145 V C 0.647 176.739 176.094 -0.004 0.000 1.135 145 V CA 0.075 62.372 62.300 -0.005 0.000 1.022 145 V CB 0.833 32.651 31.823 -0.008 0.000 1.056 145 V HN 0.960 nan 8.190 nan 0.000 0.436 146 G N 1.733 110.532 108.800 -0.002 0.000 2.622 146 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.307 146 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.307 146 G C 0.118 175.018 174.900 0.000 0.000 1.226 146 G CA 0.990 46.090 45.100 -0.002 0.000 0.997 146 G HN 1.102 nan 8.290 nan 0.000 0.551 147 D N 1.771 122.171 120.400 0.000 0.000 2.525 147 D HA 0.308 4.947 4.640 -0.001 0.000 0.229 147 D C 1.039 177.341 176.300 0.004 0.000 1.202 147 D CA 0.086 54.087 54.000 0.003 0.000 0.828 147 D CB 0.220 41.021 40.800 0.002 0.000 1.008 147 D HN 0.500 nan 8.370 nan 0.000 0.493 148 Q N 1.503 121.305 119.800 0.002 0.000 2.421 148 Q HA 0.204 4.544 4.340 -0.001 0.000 0.255 148 Q C -1.983 174.023 176.000 0.010 0.000 1.013 148 Q CA -1.267 54.538 55.803 0.004 0.000 0.895 148 Q CB 0.618 29.355 28.738 -0.002 0.000 1.271 148 Q HN 0.117 nan 8.270 nan 0.000 0.460 149 P HA 0.042 nan 4.420 nan 0.000 0.272 149 P C -2.359 174.961 177.300 0.033 0.000 1.230 149 P CA -1.334 61.781 63.100 0.025 0.000 0.788 149 P CB 0.357 32.075 31.700 0.030 0.000 0.949 150 P HA -0.152 nan 4.420 nan 0.000 0.218 150 P C 0.718 178.074 177.300 0.094 0.000 1.148 150 P CA 1.614 64.748 63.100 0.055 0.000 0.822 150 P CB -0.138 31.593 31.700 0.051 0.000 0.784 151 D N -1.318 119.153 120.400 0.117 0.000 2.427 151 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 151 D C 1.470 177.857 176.300 0.146 0.000 1.157 151 D CA -0.498 53.637 54.000 0.225 0.000 0.828 151 D CB -0.894 40.051 40.800 0.241 0.000 0.974 151 D HN 0.040 nan 8.370 nan 0.000 0.498 152 I N 1.505 122.104 120.570 0.048 0.000 2.185 152 I HA -0.310 3.860 4.170 -0.001 0.000 0.246 152 I C 2.150 178.215 176.117 -0.087 0.000 1.088 152 I CA 1.769 63.065 61.300 -0.007 0.000 1.347 152 I CB -0.185 37.803 38.000 -0.018 0.000 1.041 152 I HN 0.174 nan 8.210 nan 0.000 0.415 153 E N -0.133 119.939 120.200 -0.215 0.000 2.097 153 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 153 E C 2.088 178.357 176.600 -0.552 0.000 1.000 153 E CA 1.946 58.074 56.400 -0.454 0.000 0.804 153 E CB -0.422 28.843 29.700 -0.726 0.000 0.740 153 E HN 0.594 nan 8.360 nan 0.000 0.454 154 F N 0.784 120.740 119.950 0.009 0.000 2.367 154 F HA 0.029 4.555 4.527 -0.001 0.000 0.298 154 F C 2.522 178.330 175.800 0.013 0.000 1.094 154 F CA 0.633 58.640 58.000 0.011 0.000 1.409 154 F CB -0.145 38.861 39.000 0.009 0.000 1.064 154 F HN 0.002 nan 8.300 nan 0.000 0.528 155 Q N 0.448 120.314 119.800 0.110 0.000 2.119 155 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 155 Q C 2.326 178.350 176.000 0.041 0.000 0.972 155 Q CA 1.405 57.254 55.803 0.076 0.000 0.847 155 Q CB -0.203 28.569 28.738 0.057 0.000 0.903 155 Q HN 0.478 nan 8.270 nan 0.000 0.433 156 I N 0.304 120.873 120.570 -0.003 0.000 2.252 156 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 156 I C 2.638 178.758 176.117 0.004 0.000 1.102 156 I CA 1.045 62.339 61.300 -0.011 0.000 1.385 156 I CB -0.252 37.720 38.000 -0.046 0.000 1.064 156 I HN 0.140 nan 8.210 nan 0.000 0.414 157 R N 0.985 121.478 120.500 -0.010 0.000 2.081 157 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 157 R C 1.022 177.358 176.300 0.060 0.000 1.131 157 R CA 1.373 57.485 56.100 0.020 0.000 0.960 157 R CB -0.207 30.109 30.300 0.027 0.000 0.856 157 R HN 0.288 nan 8.270 nan 0.000 0.436 163 F N 1.248 121.195 119.950 -0.004 0.000 2.188 163 F HA -0.042 4.483 4.527 -0.002 0.000 0.289 163 F C 2.361 178.150 175.800 -0.017 0.000 1.082 163 F CA 1.460 59.453 58.000 -0.013 0.000 1.282 163 F CB -0.099 38.890 39.000 -0.019 0.000 1.060 163 F HN -0.008 nan 8.300 nan 0.000 0.493 164 V N -1.829 118.194 119.914 0.181 0.000 3.078 164 V HA -0.132 3.988 4.120 -0.001 0.000 0.265 164 V C 1.796 177.916 176.094 0.045 0.000 1.122 164 V CA 1.881 64.233 62.300 0.086 0.000 1.141 164 V CB -1.799 30.059 31.823 0.058 0.000 0.735 164 V HN 0.496 nan 8.190 nan 0.000 0.498 165 T N -2.331 112.245 114.554 0.035 0.000 3.088 165 T HA 0.123 4.473 4.350 -0.001 0.000 0.259 165 T C 0.822 175.530 174.700 0.013 0.000 1.122 165 T CA 0.093 62.203 62.100 0.017 0.000 1.095 165 T CB -0.413 68.459 68.868 0.006 0.000 0.930 165 T HN 0.588 nan 8.240 nan 0.000 0.508 166 K N 1.831 122.240 120.400 0.016 0.000 2.350 166 K HA 0.142 4.462 4.320 -0.001 0.000 0.279 166 K C 0.983 177.604 176.600 0.036 0.000 1.027 166 K CA -0.417 55.880 56.287 0.015 0.000 0.969 166 K CB 0.740 33.247 32.500 0.011 0.000 0.954 166 K HN 0.082 nan 8.250 nan 0.000 0.474 167 E N 1.598 121.824 120.200 0.043 0.000 2.153 167 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 167 E C 0.450 177.158 176.600 0.181 0.000 0.988 167 E CA 1.212 57.664 56.400 0.087 0.000 0.811 167 E CB -0.003 29.730 29.700 0.055 0.000 0.746 167 E HN 0.472 nan 8.360 nan 0.000 0.466 168 N N 0.051 118.828 118.700 0.128 0.000 2.276 168 N HA -0.000 4.739 4.740 -0.001 0.000 0.212 168 N C -0.400 175.164 175.510 0.091 0.000 1.127 168 N CA 0.012 53.167 53.050 0.175 0.000 0.834 168 N CB 0.086 38.636 38.487 0.105 0.000 1.014 168 N HN 0.010 nan 8.380 nan 0.000 0.491 169 C N 1.771 121.093 119.300 0.037 0.000 2.239 169 C HA 0.440 4.899 4.460 -0.001 0.000 0.325 169 C C 0.040 174.980 174.990 -0.083 0.000 1.231 169 C CA -0.999 58.019 59.018 0.000 0.000 1.652 169 C CB -1.327 26.443 27.740 0.049 0.000 2.284 169 C HN 0.151 nan 8.230 nan 0.000 0.499 170 L N 6.928 128.080 121.223 -0.119 0.000 2.380 170 L HA 0.451 4.791 4.340 -0.001 0.000 0.273 170 L C 0.188 176.993 176.870 -0.109 0.000 1.138 170 L CA 0.550 55.292 54.840 -0.164 0.000 0.832 170 L CB 0.874 42.845 42.059 -0.147 0.000 1.124 170 L HN 0.565 nan 8.230 nan 0.000 0.454 171 I N 5.121 125.628 120.570 -0.105 0.000 2.304 171 I HA 0.171 4.340 4.170 -0.001 0.000 0.291 171 I C -0.569 175.499 176.117 -0.081 0.000 1.018 171 I CA -0.579 60.674 61.300 -0.078 0.000 1.260 171 I CB 1.153 39.116 38.000 -0.063 0.000 1.390 171 I HN 0.295 nan 8.210 nan 0.000 0.475 172 L N 7.458 128.638 121.223 -0.072 0.000 2.288 172 L HA 0.483 4.822 4.340 -0.001 0.000 0.283 172 L C 0.424 177.265 176.870 -0.048 0.000 1.072 172 L CA -0.209 54.595 54.840 -0.059 0.000 0.862 172 L CB 0.646 42.676 42.059 -0.050 0.000 1.245 172 L HN 0.665 nan 8.230 nan 0.000 0.432 173 A N 5.535 128.325 122.820 -0.050 0.000 2.415 173 A HA 0.523 4.843 4.320 -0.001 0.000 0.309 173 A C -0.338 177.245 177.584 -0.001 0.000 1.356 173 A CA -0.420 51.599 52.037 -0.029 0.000 0.998 173 A CB -0.216 18.761 19.000 -0.039 0.000 1.145 173 A HN 0.422 nan 8.150 nan 0.000 0.545 174 V N 3.092 123.007 119.914 0.002 0.000 2.406 174 V HA 0.437 4.556 4.120 -0.001 0.000 0.272 174 V C 0.281 176.391 176.094 0.026 0.000 1.043 174 V CA 0.022 62.331 62.300 0.016 0.000 0.915 174 V CB 1.081 32.903 31.823 -0.000 0.000 0.988 174 V HN 0.828 nan 8.190 nan 0.000 0.466 175 S N 6.935 122.662 115.700 0.046 0.000 2.557 175 S HA 0.562 5.032 4.470 -0.001 0.000 0.291 175 S C -2.831 171.786 174.600 0.028 0.000 1.116 175 S CA -1.092 57.133 58.200 0.042 0.000 0.992 175 S CB 2.449 65.690 63.200 0.069 0.000 1.028 175 S HN 0.631 nan 8.310 nan 0.000 0.484 176 P HA 0.287 nan 4.420 nan 0.000 0.286 176 P C 0.323 177.627 177.300 0.006 0.000 1.269 176 P CA -0.381 62.721 63.100 0.004 0.000 0.787 176 P CB 1.246 32.944 31.700 -0.004 0.000 0.920 177 A N 4.494 127.317 122.820 0.004 0.000 2.024 177 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 177 A C 1.443 179.040 177.584 0.022 0.000 1.164 177 A CA 1.678 53.723 52.037 0.014 0.000 0.643 177 A CB -1.260 17.754 19.000 0.023 0.000 0.806 177 A HN 0.688 nan 8.150 nan 0.000 0.451 178 N N -0.442 118.268 118.700 0.015 0.000 2.413 178 N HA 0.090 4.830 4.740 -0.001 0.000 0.207 178 N C -0.109 175.409 175.510 0.013 0.000 1.206 178 N CA 0.791 53.852 53.050 0.018 0.000 0.832 178 N CB -0.207 38.288 38.487 0.013 0.000 1.037 178 N HN 0.188 nan 8.380 nan 0.000 0.467 179 S N -0.521 115.186 115.700 0.012 0.000 2.540 179 S HA 0.274 4.744 4.470 -0.001 0.000 0.275 179 S C -1.552 173.053 174.600 0.009 0.000 1.123 179 S CA -0.772 57.433 58.200 0.009 0.000 0.907 179 S CB 0.992 64.196 63.200 0.007 0.000 1.081 179 S HN 0.071 nan 8.310 nan 0.000 0.476 180 D N 2.545 122.950 120.400 0.009 0.000 2.472 180 D HA 0.064 4.703 4.640 -0.001 0.000 0.237 180 D C 1.270 177.573 176.300 0.005 0.000 1.141 180 D CA -0.051 53.953 54.000 0.006 0.000 0.875 180 D CB 0.728 41.532 40.800 0.007 0.000 1.192 180 D HN 0.415 nan 8.370 nan 0.000 0.450 181 L N 3.193 124.415 121.223 -0.003 0.000 2.187 181 L HA -0.156 4.184 4.340 -0.001 0.000 0.213 181 L C 2.048 178.929 176.870 0.019 0.000 1.100 181 L CA 1.689 56.531 54.840 0.003 0.000 0.765 181 L CB -0.531 41.510 42.059 -0.029 0.000 0.904 181 L HN 0.536 nan 8.230 nan 0.000 0.437 182 A N -0.906 121.922 122.820 0.014 0.000 2.076 182 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 182 A C 1.973 179.569 177.584 0.019 0.000 1.160 182 A CA 1.960 54.009 52.037 0.019 0.000 0.653 182 A CB -0.917 18.091 19.000 0.014 0.000 0.801 182 A HN 0.692 nan 8.150 nan 0.000 0.455 183 N N -0.376 118.333 118.700 0.016 0.000 2.461 183 N HA 0.030 4.770 4.740 -0.001 0.000 0.188 183 N C 0.329 175.848 175.510 0.015 0.000 1.134 183 N CA 0.152 53.210 53.050 0.014 0.000 0.878 183 N CB 0.118 38.610 38.487 0.010 0.000 0.972 183 N HN 0.270 nan 8.380 nan 0.000 0.456 184 S N 1.024 116.738 115.700 0.023 0.000 2.466 184 S HA -0.012 4.457 4.470 -0.001 0.000 0.286 184 S C 0.750 175.363 174.600 0.021 0.000 1.221 184 S CA -0.502 57.714 58.200 0.027 0.000 1.091 184 S CB 0.271 63.499 63.200 0.047 0.000 0.956 184 S HN 0.155 nan 8.310 nan 0.000 0.501 185 D N 4.895 125.301 120.400 0.010 0.000 2.178 185 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 185 D C 2.104 178.408 176.300 0.006 0.000 0.974 185 D CA 1.281 55.282 54.000 0.002 0.000 0.841 185 D CB -0.277 40.515 40.800 -0.012 0.000 0.953 185 D HN 0.679 nan 8.370 nan 0.000 0.478 186 A N 1.353 124.179 122.820 0.009 0.000 1.877 186 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 186 A C 2.410 180.001 177.584 0.012 0.000 1.186 186 A CA 0.936 52.977 52.037 0.007 0.000 0.620 186 A CB -0.823 18.183 19.000 0.010 0.000 0.822 186 A HN 0.160 nan 8.150 nan 0.000 0.443 187 L N -0.749 120.491 121.223 0.029 0.000 2.093 187 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 187 L C 2.625 179.510 176.870 0.025 0.000 1.085 187 L CA 1.772 56.631 54.840 0.033 0.000 0.755 187 L CB -0.435 41.663 42.059 0.066 0.000 0.904 187 L HN 0.484 nan 8.230 nan 0.000 0.435 188 K N 0.249 120.663 120.400 0.025 0.000 2.026 188 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 188 K C 2.154 178.766 176.600 0.020 0.000 1.048 188 K CA 1.811 58.112 56.287 0.023 0.000 0.929 188 K CB -0.215 32.299 32.500 0.023 0.000 0.713 188 K HN 0.150 nan 8.250 nan 0.000 0.439 189 V N 0.951 120.875 119.914 0.016 0.000 2.255 189 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 189 V C 2.213 178.313 176.094 0.010 0.000 1.051 189 V CA 2.335 64.645 62.300 0.015 0.000 1.018 189 V CB -0.632 31.198 31.823 0.012 0.000 0.641 189 V HN 0.468 nan 8.190 nan 0.000 0.445 190 A N 0.063 122.884 122.820 0.002 0.000 1.883 190 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 190 A C 2.235 179.817 177.584 -0.004 0.000 1.186 190 A CA 2.100 54.132 52.037 -0.008 0.000 0.624 190 A CB -0.642 18.344 19.000 -0.023 0.000 0.822 190 A HN 0.576 nan 8.150 nan 0.000 0.444 191 K N 0.005 120.407 120.400 0.004 0.000 2.097 191 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 191 K C 1.788 178.394 176.600 0.010 0.000 1.049 191 K CA 1.514 57.806 56.287 0.007 0.000 0.933 191 K CB -0.418 32.091 32.500 0.015 0.000 0.717 191 K HN 0.722 nan 8.250 nan 0.000 0.442 192 E N 0.642 120.850 120.200 0.014 0.000 2.051 192 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 192 E C 1.981 178.589 176.600 0.014 0.000 0.991 192 E CA 1.735 58.144 56.400 0.016 0.000 0.799 192 E CB -0.061 29.652 29.700 0.022 0.000 0.748 192 E HN 0.233 nan 8.360 nan 0.000 0.449 193 V N -1.401 118.520 119.914 0.012 0.000 3.174 193 V HA 0.049 4.169 4.120 -0.001 0.000 0.254 193 V C 0.538 176.636 176.094 0.006 0.000 1.120 193 V CA 0.924 63.230 62.300 0.010 0.000 1.114 193 V CB 0.308 32.138 31.823 0.013 0.000 0.756 193 V HN 0.022 nan 8.190 nan 0.000 0.467 194 D N -0.031 120.369 120.400 0.000 0.000 2.656 194 D HA 0.392 5.031 4.640 -0.001 0.000 0.303 194 D C -1.844 174.454 176.300 -0.004 0.000 1.199 194 D CA -1.842 52.155 54.000 -0.005 0.000 0.797 194 D CB 1.388 42.176 40.800 -0.019 0.000 1.170 194 D HN 0.105 nan 8.370 nan 0.000 0.509 195 P HA -0.187 nan 4.420 nan 0.000 0.216 195 P C 1.123 178.424 177.300 0.003 0.000 1.154 195 P CA 1.246 64.349 63.100 0.005 0.000 0.865 195 P CB 0.286 31.991 31.700 0.008 0.000 0.789 196 Q N -1.921 117.881 119.800 0.003 0.000 2.451 196 Q HA 0.160 4.500 4.340 -0.001 0.000 0.206 196 Q C 1.527 177.524 176.000 -0.006 0.000 0.947 196 Q CA 1.028 56.832 55.803 0.002 0.000 0.937 196 Q CB -0.779 27.962 28.738 0.006 0.000 1.025 196 Q HN 0.314 nan 8.270 nan 0.000 0.511 197 G N 1.890 110.681 108.800 -0.015 0.000 2.160 197 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.251 197 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.251 197 G C 0.817 175.696 174.900 -0.036 0.000 1.008 197 G CA 0.792 45.871 45.100 -0.034 0.000 0.724 197 G HN 0.374 nan 8.290 nan 0.000 0.514 198 Q N 0.708 120.498 119.800 -0.017 0.000 2.181 198 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 198 Q C 2.219 178.194 176.000 -0.040 0.000 0.980 198 Q CA 2.336 58.138 55.803 -0.001 0.000 0.862 198 Q CB -0.111 28.651 28.738 0.040 0.000 0.905 198 Q HN 0.847 nan 8.270 nan 0.000 0.429 199 R N -1.761 118.684 120.500 -0.091 0.000 2.668 199 R HA 0.364 4.703 4.340 -0.001 0.000 0.435 199 R C -0.792 175.418 176.300 -0.150 0.000 1.059 199 R CA -0.166 55.819 56.100 -0.191 0.000 1.073 199 R CB 0.281 30.379 30.300 -0.337 0.000 1.401 199 R HN -0.121 nan 8.270 nan 0.000 0.590 200 T N 2.154 116.639 114.554 -0.115 0.000 2.797 200 T HA 0.528 4.878 4.350 -0.001 0.000 0.279 200 T C -0.329 174.286 174.700 -0.141 0.000 0.991 200 T CA -0.392 61.638 62.100 -0.116 0.000 0.979 200 T CB 1.783 70.590 68.868 -0.102 0.000 0.943 200 T HN 0.154 nan 8.240 nan 0.000 0.444 201 I N 2.344 122.829 120.570 -0.142 0.000 2.466 201 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 201 I C 0.727 176.733 176.117 -0.187 0.000 1.026 201 I CA -0.945 60.258 61.300 -0.162 0.000 1.078 201 I CB 1.924 39.860 38.000 -0.107 0.000 1.249 201 I HN 0.700 nan 8.210 nan 0.000 0.429 202 G N 5.356 113.961 108.800 -0.324 0.000 2.372 202 G HA2 0.539 4.498 3.960 -0.001 0.000 0.283 202 G HA3 0.539 4.498 3.960 -0.001 0.000 0.283 202 G C -0.751 174.131 174.900 -0.029 0.000 1.177 202 G CA -0.225 44.708 45.100 -0.279 0.000 0.842 202 G HN 0.341 nan 8.290 nan 0.000 0.503 203 V N 3.958 123.908 119.914 0.059 0.000 2.531 203 V HA 0.335 4.455 4.120 -0.001 0.000 0.301 203 V C -0.623 175.534 176.094 0.104 0.000 1.034 203 V CA -0.849 61.497 62.300 0.077 0.000 0.865 203 V CB 1.712 33.560 31.823 0.041 0.000 0.995 203 V HN 0.563 nan 8.190 nan 0.000 0.424 204 I N 4.785 125.415 120.570 0.101 0.000 2.330 204 I HA 0.413 4.583 4.170 -0.001 0.000 0.289 204 I C 0.764 176.901 176.117 0.033 0.000 1.001 204 I CA 0.018 61.357 61.300 0.065 0.000 1.193 204 I CB 1.554 39.576 38.000 0.036 0.000 1.345 204 I HN 0.778 nan 8.210 nan 0.000 0.461 205 T N 2.244 116.807 114.554 0.015 0.000 2.884 205 T HA 0.443 4.793 4.350 -0.001 0.000 0.277 205 T C 0.480 175.157 174.700 -0.039 0.000 0.976 205 T CA -0.731 61.362 62.100 -0.011 0.000 0.956 205 T CB 1.058 69.917 68.868 -0.014 0.000 1.113 205 T HN 0.568 nan 8.240 nan 0.000 0.554 206 K N -0.184 120.172 120.400 -0.075 0.000 3.016 206 K HA -0.161 4.158 4.320 -0.001 0.000 0.262 206 K C 0.975 177.513 176.600 -0.102 0.000 1.043 206 K CA 0.445 56.677 56.287 -0.092 0.000 0.761 206 K CB -1.993 30.478 32.500 -0.049 0.000 1.230 206 K HN 0.536 nan 8.250 nan 0.000 0.485 207 L N 0.730 121.854 121.223 -0.165 0.000 2.265 207 L HA -0.181 4.159 4.340 -0.001 0.000 0.215 207 L C 2.198 179.008 176.870 -0.099 0.000 1.117 207 L CA 1.567 56.342 54.840 -0.108 0.000 0.782 207 L CB -0.321 41.675 42.059 -0.106 0.000 0.914 207 L HN 0.364 nan 8.230 nan 0.000 0.441 208 D N -0.460 119.735 120.400 -0.340 0.000 2.363 208 D HA -0.043 4.597 4.640 -0.001 0.000 0.220 208 D C 0.878 177.177 176.300 -0.002 0.000 0.994 208 D CA 0.431 54.319 54.000 -0.187 0.000 0.890 208 D CB 0.071 40.670 40.800 -0.335 0.000 0.906 208 D HN 0.268 nan 8.370 nan 0.000 0.530 212 E N 1.043 121.266 120.200 0.039 0.000 2.442 212 E HA 0.415 4.764 4.350 -0.001 0.000 0.262 212 E C 1.204 177.818 176.600 0.024 0.000 1.004 212 E CA 1.271 57.688 56.400 0.030 0.000 0.928 212 E CB 0.719 30.427 29.700 0.014 0.000 0.937 212 E HN 0.820 nan 8.360 nan 0.000 0.446 213 G N 2.376 111.187 108.800 0.018 0.000 2.176 213 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 213 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 213 G C 0.411 175.324 174.900 0.023 0.000 0.979 213 G CA 0.669 45.776 45.100 0.012 0.000 0.641 213 G HN 0.781 nan 8.290 nan 0.000 0.530 214 T N -1.776 112.805 114.554 0.044 0.000 2.901 214 T HA 0.746 5.096 4.350 -0.001 0.000 0.293 214 T C -0.941 173.808 174.700 0.082 0.000 1.084 214 T CA 0.368 62.499 62.100 0.052 0.000 1.008 214 T CB 3.072 71.970 68.868 0.051 0.000 1.170 214 T HN 0.917 nan 8.240 nan 0.000 0.509 215 D N -0.480 119.968 120.400 0.080 0.000 2.643 215 D HA 0.575 5.214 4.640 -0.001 0.000 0.283 215 D C -0.399 175.996 176.300 0.158 0.000 1.242 215 D CA -0.791 53.281 54.000 0.120 0.000 0.863 215 D CB 0.941 41.720 40.800 -0.034 0.000 1.382 215 D HN 0.794 nan 8.370 nan 0.000 0.444 216 A N -0.195 122.799 122.820 0.289 0.000 2.630 216 A HA 0.241 4.561 4.320 -0.001 0.000 0.290 216 A C 1.577 179.278 177.584 0.195 0.000 1.267 216 A CA -0.288 51.850 52.037 0.169 0.000 0.950 216 A CB -0.553 18.496 19.000 0.082 0.000 1.144 216 A HN 0.495 nan 8.150 nan 0.000 0.527 217 R N 0.544 121.211 120.500 0.279 0.000 2.083 217 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 217 R C 0.974 177.339 176.300 0.108 0.000 1.137 217 R CA 2.179 58.429 56.100 0.250 0.000 0.951 217 R CB -0.148 30.274 30.300 0.203 0.000 0.851 217 R HN 0.473 nan 8.270 nan 0.000 0.434 218 D N -0.119 120.317 120.400 0.060 0.000 2.158 218 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 218 D C 1.940 178.209 176.300 -0.051 0.000 0.995 218 D CA 1.209 55.217 54.000 0.013 0.000 0.846 218 D CB -0.229 40.574 40.800 0.003 0.000 0.941 218 D HN 0.145 nan 8.370 nan 0.000 0.456 219 V N 0.983 120.833 119.914 -0.107 0.000 2.283 219 V HA -0.174 3.945 4.120 -0.001 0.000 0.243 219 V C 2.630 178.516 176.094 -0.346 0.000 1.039 219 V CA 1.045 63.161 62.300 -0.306 0.000 1.016 219 V CB -0.421 31.207 31.823 -0.326 0.000 0.650 219 V HN 0.177 nan 8.190 nan 0.000 0.449 220 L N -0.294 120.828 121.223 -0.167 0.000 2.201 220 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 220 L C 2.226 179.084 176.870 -0.020 0.000 1.105 220 L CA 1.372 56.155 54.840 -0.094 0.000 0.775 220 L CB -0.525 41.467 42.059 -0.111 0.000 0.913 220 L HN 0.411 nan 8.230 nan 0.000 0.440 221 E N -0.315 119.888 120.200 0.005 0.000 2.502 221 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 221 E C 0.102 176.736 176.600 0.057 0.000 1.062 221 E CA -0.112 56.314 56.400 0.044 0.000 0.867 221 E CB 0.041 29.790 29.700 0.082 0.000 0.888 221 E HN 0.315 nan 8.360 nan 0.000 0.510 222 N N 0.431 119.165 118.700 0.056 0.000 2.776 222 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 222 N C 0.171 175.730 175.510 0.081 0.000 1.111 222 N CA 0.872 54.000 53.050 0.131 0.000 0.711 222 N CB -0.777 37.812 38.487 0.171 0.000 1.065 222 N HN 0.197 nan 8.380 nan 0.000 0.556 223 K N -0.879 119.539 120.400 0.029 0.000 2.287 223 K HA 0.149 4.469 4.320 -0.001 0.000 0.199 223 K C 1.675 178.283 176.600 0.014 0.000 1.061 223 K CA 0.460 56.764 56.287 0.027 0.000 0.976 223 K CB 0.072 32.587 32.500 0.025 0.000 0.898 223 K HN 0.122 nan 8.250 nan 0.000 0.492 224 L N 1.078 122.289 121.223 -0.020 0.000 1.976 224 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 224 L C 0.614 177.487 176.870 0.005 0.000 1.071 224 L CA 1.824 56.651 54.840 -0.022 0.000 0.746 224 L CB 0.073 42.095 42.059 -0.060 0.000 0.890 224 L HN 0.059 nan 8.230 nan 0.000 0.432 225 L N 0.479 121.714 121.223 0.019 0.000 2.490 225 L HA 0.422 4.762 4.340 -0.001 0.000 0.256 225 L C -2.392 174.598 176.870 0.200 0.000 1.089 225 L CA -1.830 53.066 54.840 0.093 0.000 0.916 225 L CB 1.196 43.319 42.059 0.106 0.000 1.188 225 L HN 0.005 nan 8.230 nan 0.000 0.476 226 P HA 0.087 nan 4.420 nan 0.000 0.264 226 P C -0.991 176.398 177.300 0.149 0.000 1.183 226 P CA 0.392 63.595 63.100 0.172 0.000 0.763 226 P CB 0.587 32.344 31.700 0.094 0.000 0.807 227 L N 3.146 124.437 121.223 0.114 0.000 2.365 227 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 227 L C 1.830 178.677 176.870 -0.038 0.000 1.000 227 L CA -0.812 54.000 54.840 -0.046 0.000 0.819 227 L CB 2.111 43.976 42.059 -0.323 0.000 1.284 227 L HN 0.363 nan 8.230 nan 0.000 0.418 228 R N 1.143 121.620 120.500 -0.038 0.000 2.103 228 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 228 R C 1.325 177.605 176.300 -0.033 0.000 1.142 228 R CA 1.615 57.701 56.100 -0.023 0.000 0.960 228 R CB 0.204 30.492 30.300 -0.021 0.000 0.858 228 R HN 0.499 nan 8.270 nan 0.000 0.439 229 R N -0.092 120.365 120.500 -0.072 0.000 2.317 229 R HA 0.196 4.535 4.340 -0.001 0.000 0.208 229 R C 0.732 176.982 176.300 -0.082 0.000 0.914 229 R CA 0.702 56.758 56.100 -0.073 0.000 1.060 229 R CB 0.155 30.401 30.300 -0.091 0.000 1.015 229 R HN 0.467 nan 8.270 nan 0.000 0.498 230 G N 0.728 109.467 108.800 -0.101 0.000 2.750 230 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.228 230 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.228 230 G C -1.133 173.646 174.900 -0.202 0.000 1.367 230 G CA -0.550 44.522 45.100 -0.046 0.000 0.871 230 G HN 0.209 nan 8.290 nan 0.000 0.560 231 Y N -1.234 119.066 120.300 0.001 0.000 2.536 231 Y HA 0.763 5.313 4.550 -0.000 0.000 0.347 231 Y C 0.721 176.612 175.900 -0.015 0.000 1.000 231 Y CA -0.906 57.188 58.100 -0.009 0.000 1.051 231 Y CB 1.995 40.445 38.460 -0.018 0.000 1.259 231 Y HN 0.599 nan 8.280 nan 0.000 0.468 232 I N 1.570 122.219 120.570 0.132 0.000 2.498 232 I HA 0.573 4.743 4.170 -0.001 0.000 0.290 232 I C 0.159 176.285 176.117 0.014 0.000 1.032 232 I CA -0.820 60.516 61.300 0.059 0.000 1.073 232 I CB 2.163 40.220 38.000 0.095 0.000 1.251 232 I HN 0.780 nan 8.210 nan 0.000 0.426 233 G N 4.741 113.479 108.800 -0.103 0.000 2.389 233 G HA2 0.668 4.628 3.960 -0.001 0.000 0.317 233 G HA3 0.668 4.628 3.960 -0.001 0.000 0.317 233 G C -0.630 174.329 174.900 0.099 0.000 1.137 233 G CA -0.413 44.676 45.100 -0.018 0.000 0.870 233 G HN 0.555 nan 8.290 nan 0.000 0.496 234 V N -1.135 118.887 119.914 0.180 0.000 3.130 234 V HA 0.842 4.962 4.120 -0.001 0.000 0.310 234 V C -0.887 175.232 176.094 0.043 0.000 1.158 234 V CA -1.070 61.336 62.300 0.177 0.000 1.029 234 V CB 1.875 33.739 31.823 0.069 0.000 1.057 234 V HN 0.632 nan 8.190 nan 0.000 0.436 235 V N 2.934 122.827 119.914 -0.036 0.000 2.462 235 V HA 0.552 4.672 4.120 -0.001 0.000 0.288 235 V C -0.498 175.521 176.094 -0.126 0.000 1.020 235 V CA -0.412 61.758 62.300 -0.217 0.000 0.857 235 V CB 1.036 32.550 31.823 -0.515 0.000 1.013 235 V HN 0.989 nan 8.190 nan 0.000 0.431 236 N N 2.565 121.205 118.700 -0.101 0.000 2.530 236 N HA 0.539 5.279 4.740 -0.001 0.000 0.283 236 N C 0.073 175.539 175.510 -0.073 0.000 1.238 236 N CA -0.823 52.186 53.050 -0.068 0.000 0.971 236 N CB 1.230 39.690 38.487 -0.045 0.000 1.195 236 N HN 0.491 nan 8.380 nan 0.000 0.583 237 R N 0.212 120.681 120.500 -0.053 0.000 2.537 237 R HA 0.113 4.452 4.340 -0.001 0.000 0.280 237 R C 0.693 176.966 176.300 -0.046 0.000 1.058 237 R CA -0.075 55.997 56.100 -0.047 0.000 1.057 237 R CB 0.274 30.554 30.300 -0.033 0.000 0.973 237 R HN 0.642 nan 8.270 nan 0.000 0.438 238 S N 1.369 117.043 115.700 -0.044 0.000 2.634 238 S HA -0.025 4.445 4.470 -0.001 0.000 0.261 238 S C 1.025 175.608 174.600 -0.028 0.000 1.271 238 S CA -0.708 57.469 58.200 -0.038 0.000 0.985 238 S CB 1.265 64.444 63.200 -0.036 0.000 0.968 238 S HN 0.655 nan 8.310 nan 0.000 0.568 239 Q N 0.664 120.449 119.800 -0.024 0.000 2.119 239 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 239 Q C 1.957 177.949 176.000 -0.014 0.000 0.972 239 Q CA 1.892 57.684 55.803 -0.019 0.000 0.847 239 Q CB -0.506 28.222 28.738 -0.017 0.000 0.903 239 Q HN 0.780 nan 8.270 nan 0.000 0.433 240 K N 0.465 120.857 120.400 -0.014 0.000 2.063 240 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 240 K C 1.379 177.973 176.600 -0.009 0.000 1.048 240 K CA 1.956 58.237 56.287 -0.010 0.000 0.928 240 K CB -0.415 32.079 32.500 -0.009 0.000 0.713 240 K HN 0.279 nan 8.250 nan 0.000 0.442 241 D N 0.168 120.560 120.400 -0.013 0.000 2.097 241 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 241 D C 1.994 178.289 176.300 -0.009 0.000 0.989 241 D CA 1.413 55.405 54.000 -0.012 0.000 0.827 241 D CB -0.180 40.608 40.800 -0.019 0.000 0.966 241 D HN 0.270 nan 8.370 nan 0.000 0.456 242 I N 1.255 121.819 120.570 -0.011 0.000 2.163 242 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 242 I C 1.887 178.004 176.117 -0.001 0.000 1.085 242 I CA 1.161 62.457 61.300 -0.007 0.000 1.347 242 I CB -0.184 37.809 38.000 -0.011 0.000 1.044 242 I HN -0.110 nan 8.210 nan 0.000 0.408 243 D N 0.906 121.305 120.400 -0.002 0.000 2.123 243 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 243 D C 2.020 178.323 176.300 0.004 0.000 0.992 243 D CA 1.616 55.617 54.000 0.002 0.000 0.833 243 D CB -0.506 40.294 40.800 -0.000 0.000 0.954 243 D HN 0.408 nan 8.370 nan 0.000 0.455 244 G N -0.135 108.666 108.800 0.002 0.000 3.026 244 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.208 244 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.208 244 G C 0.240 175.144 174.900 0.006 0.000 1.169 244 G CA -0.193 44.909 45.100 0.004 0.000 0.788 244 G HN 0.203 nan 8.290 nan 0.000 0.533 245 K N -0.522 119.882 120.400 0.007 0.000 3.096 245 K HA -0.202 4.117 4.320 -0.001 0.000 0.266 245 K C 0.441 177.046 176.600 0.007 0.000 1.043 245 K CA 0.658 56.952 56.287 0.011 0.000 0.758 245 K CB -1.027 31.483 32.500 0.016 0.000 1.260 245 K HN 0.533 nan 8.250 nan 0.000 0.481 246 K N 2.196 122.597 120.400 0.002 0.000 2.350 246 K HA 0.003 4.323 4.320 -0.001 0.000 0.279 246 K C 0.262 176.861 176.600 -0.002 0.000 1.027 246 K CA -0.034 56.252 56.287 -0.001 0.000 0.969 246 K CB 0.575 33.072 32.500 -0.006 0.000 0.954 246 K HN 0.167 nan 8.250 nan 0.000 0.474 247 D N 2.952 123.350 120.400 -0.003 0.000 2.388 247 D HA 0.045 4.685 4.640 -0.001 0.000 0.254 247 D C 1.256 177.548 176.300 -0.014 0.000 1.111 247 D CA -0.369 53.627 54.000 -0.007 0.000 0.993 247 D CB 0.543 41.339 40.800 -0.007 0.000 1.118 247 D HN 0.497 nan 8.370 nan 0.000 0.502 248 I N -0.509 120.049 120.570 -0.020 0.000 2.286 248 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 248 I C 2.001 178.100 176.117 -0.030 0.000 1.115 248 I CA 1.359 62.643 61.300 -0.027 0.000 1.392 248 I CB -0.379 37.601 38.000 -0.034 0.000 1.065 248 I HN 0.476 nan 8.210 nan 0.000 0.418 249 T N 0.680 115.214 114.554 -0.033 0.000 2.720 249 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 249 T C 1.994 176.684 174.700 -0.017 0.000 1.037 249 T CA 1.551 63.632 62.100 -0.031 0.000 1.144 249 T CB -0.261 68.587 68.868 -0.034 0.000 0.864 249 T HN 0.500 nan 8.240 nan 0.000 0.444 250 A N 1.084 123.895 122.820 -0.014 0.000 1.968 250 A HA 0.318 4.638 4.320 -0.001 0.000 0.217 250 A C 2.600 180.180 177.584 -0.007 0.000 1.169 250 A CA 1.531 53.564 52.037 -0.007 0.000 0.638 250 A CB -0.898 18.099 19.000 -0.006 0.000 0.812 250 A HN 0.489 nan 8.150 nan 0.000 0.446 251 A N 0.015 122.827 122.820 -0.013 0.000 1.898 251 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 251 A C 2.131 179.709 177.584 -0.009 0.000 1.181 251 A CA 1.423 53.450 52.037 -0.017 0.000 0.620 251 A CB -0.615 18.371 19.000 -0.024 0.000 0.819 251 A HN 0.458 nan 8.150 nan 0.000 0.442 252 L N -0.760 120.460 121.223 -0.006 0.000 2.079 252 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 252 L C 3.088 179.974 176.870 0.027 0.000 1.081 252 L CA 1.100 55.945 54.840 0.007 0.000 0.752 252 L CB -0.550 41.505 42.059 -0.007 0.000 0.896 252 L HN 0.456 nan 8.230 nan 0.000 0.433 253 A N -0.043 122.788 122.820 0.019 0.000 1.898 253 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 253 A C 2.543 180.152 177.584 0.043 0.000 1.181 253 A CA 1.606 53.660 52.037 0.029 0.000 0.620 253 A CB -0.670 18.341 19.000 0.018 0.000 0.819 253 A HN 0.391 nan 8.150 nan 0.000 0.442 254 A N -0.267 122.572 122.820 0.031 0.000 1.933 254 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 254 A C 2.055 179.675 177.584 0.060 0.000 1.175 254 A CA 1.842 53.901 52.037 0.037 0.000 0.628 254 A CB -0.528 18.477 19.000 0.008 0.000 0.814 254 A HN 0.696 nan 8.150 nan 0.000 0.444 255 E N -0.317 119.910 120.200 0.044 0.000 2.047 255 E HA -0.235 4.115 4.350 -0.001 0.000 0.191 255 E C 2.297 179.020 176.600 0.206 0.000 0.987 255 E CA 1.149 57.589 56.400 0.067 0.000 0.799 255 E CB -0.202 29.545 29.700 0.078 0.000 0.752 255 E HN 0.595 nan 8.360 nan 0.000 0.449 256 R N 0.615 121.225 120.500 0.182 0.000 2.081 256 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 256 R C 2.375 178.787 176.300 0.187 0.000 1.131 256 R CA 1.962 58.185 56.100 0.205 0.000 0.960 256 R CB -0.134 30.238 30.300 0.120 0.000 0.856 256 R HN -0.070 nan 8.270 nan 0.000 0.436 257 K N 0.213 120.692 120.400 0.131 0.000 2.097 257 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 257 K C 1.752 178.414 176.600 0.103 0.000 1.049 257 K CA 1.588 57.935 56.287 0.099 0.000 0.933 257 K CB -0.663 31.880 32.500 0.071 0.000 0.717 257 K HN 0.235 nan 8.250 nan 0.000 0.442 258 F N 0.001 119.924 119.950 -0.046 0.000 2.095 258 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 258 F C 1.562 177.305 175.800 -0.096 0.000 1.104 258 F CA 1.782 59.704 58.000 -0.130 0.000 1.232 258 F CB -0.356 38.458 39.000 -0.311 0.000 0.987 258 F HN 0.052 nan 8.300 nan 0.000 0.475 259 F N 0.023 120.086 119.950 0.189 0.000 2.206 259 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 259 F C 2.121 177.943 175.800 0.037 0.000 1.090 259 F CA 0.857 58.916 58.000 0.097 0.000 1.323 259 F CB -0.461 38.615 39.000 0.126 0.000 1.028 259 F HN -0.078 nan 8.300 nan 0.000 0.492 260 L N -0.538 120.801 121.223 0.193 0.000 2.291 260 L HA -0.131 4.208 4.340 -0.001 0.000 0.214 260 L C 2.177 179.075 176.870 0.047 0.000 1.120 260 L CA 1.269 56.175 54.840 0.109 0.000 0.799 260 L CB -0.445 41.665 42.059 0.085 0.000 0.925 260 L HN 0.168 nan 8.230 nan 0.000 0.446 261 S N -3.254 112.442 115.700 -0.007 0.000 2.523 261 S HA 0.019 4.489 4.470 -0.001 0.000 0.217 261 S C 0.828 175.347 174.600 -0.135 0.000 0.996 261 S CA -0.413 57.750 58.200 -0.062 0.000 0.921 261 S CB -0.182 62.976 63.200 -0.070 0.000 0.829 261 S HN 0.276 nan 8.310 nan 0.000 0.495 262 H N 4.442 123.359 119.070 -0.255 0.000 2.819 262 H HA 0.257 4.813 4.556 -0.000 0.000 0.303 262 H C -1.741 173.453 175.328 -0.223 0.000 1.058 262 H CA -1.459 54.382 56.048 -0.345 0.000 1.471 262 H CB 1.622 31.060 29.762 -0.541 0.000 1.480 262 H HN 0.120 nan 8.280 nan 0.000 0.517 263 P HA -0.089 nan 4.420 nan 0.000 0.222 263 P C 0.969 178.276 177.300 0.011 0.000 1.147 263 P CA 0.751 63.815 63.100 -0.060 0.000 0.790 263 P CB 0.516 32.139 31.700 -0.128 0.000 0.780 264 S N -1.679 114.040 115.700 0.032 0.000 2.478 264 S HA 0.052 4.522 4.470 -0.001 0.000 0.222 264 S C 1.214 175.746 174.600 -0.114 0.000 1.008 264 S CA 0.463 58.534 58.200 -0.216 0.000 0.928 264 S CB -0.545 62.263 63.200 -0.654 0.000 0.781 264 S HN 0.362 nan 8.310 nan 0.000 0.518 265 Y N 0.765 121.157 120.300 0.154 0.000 2.471 265 Y HA 0.239 4.788 4.550 -0.000 0.000 0.249 265 Y C 2.055 177.983 175.900 0.047 0.000 1.116 265 Y CA -0.775 57.360 58.100 0.057 0.000 1.240 265 Y CB -0.018 38.510 38.460 0.114 0.000 1.251 265 Y HN 0.090 nan 8.280 nan 0.000 0.527 266 R N 1.216 121.864 120.500 0.246 0.000 2.133 266 R HA -0.247 4.093 4.340 -0.001 0.000 0.247 266 R C 1.652 178.029 176.300 0.130 0.000 1.151 266 R CA 2.231 58.431 56.100 0.166 0.000 0.971 266 R CB -1.264 29.107 30.300 0.119 0.000 0.866 266 R HN 0.480 nan 8.270 nan 0.000 0.447 267 H N 0.660 119.762 119.070 0.054 0.000 2.559 267 H HA 0.062 4.617 4.556 -0.000 0.000 0.273 267 H C 1.331 176.662 175.328 0.005 0.000 1.000 267 H CA 0.801 56.863 56.048 0.023 0.000 1.195 267 H CB 0.016 29.790 29.762 0.019 0.000 1.368 267 H HN 0.355 nan 8.280 nan 0.000 0.592 268 L N -0.065 120.911 121.223 -0.413 0.000 2.766 268 L HA 0.357 4.696 4.340 -0.001 0.000 0.242 268 L C 2.592 179.283 176.870 -0.298 0.000 1.136 268 L CA 0.352 54.958 54.840 -0.389 0.000 0.933 268 L CB 0.115 41.892 42.059 -0.469 0.000 1.241 268 L HN 0.196 nan 8.230 nan 0.000 0.522 269 A N 1.566 124.283 122.820 -0.172 0.000 1.927 269 A HA -0.295 4.025 4.320 -0.001 0.000 0.220 269 A C 1.944 179.384 177.584 -0.240 0.000 1.185 269 A CA 2.362 54.312 52.037 -0.144 0.000 0.639 269 A CB -0.545 18.468 19.000 0.023 0.000 0.820 269 A HN 0.629 nan 8.150 nan 0.000 0.451 270 D N -0.611 119.652 120.400 -0.227 0.000 2.309 270 D HA -0.115 4.525 4.640 -0.001 0.000 0.212 270 D C 1.083 177.043 176.300 -0.567 0.000 0.968 270 D CA 0.794 54.631 54.000 -0.271 0.000 0.882 270 D CB -0.165 40.529 40.800 -0.176 0.000 0.918 270 D HN 0.550 nan 8.370 nan 0.000 0.503 274 T N 1.352 115.931 114.554 0.041 0.000 2.737 274 T HA -0.002 4.347 4.350 -0.001 0.000 0.265 274 T C -0.427 174.222 174.700 -0.086 0.000 1.038 274 T CA 2.226 64.305 62.100 -0.034 0.000 1.144 274 T CB -0.624 68.217 68.868 -0.045 0.000 0.866 274 T HN 0.277 nan 8.240 nan 0.000 0.434 275 P HA -0.119 nan 4.420 nan 0.000 0.215 275 P C 1.090 178.367 177.300 -0.038 0.000 1.157 275 P CA 0.973 64.037 63.100 -0.060 0.000 0.874 275 P CB -0.114 31.582 31.700 -0.007 0.000 0.790 276 Y N 0.263 120.504 120.300 -0.098 0.000 2.145 276 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 276 Y C 2.143 177.986 175.900 -0.094 0.000 1.145 276 Y CA 1.192 59.237 58.100 -0.093 0.000 1.148 276 Y CB -1.108 37.290 38.460 -0.104 0.000 0.981 276 Y HN -0.222 nan 8.280 nan 0.000 0.507 277 L N 0.728 121.894 121.223 -0.096 0.000 2.012 277 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 277 L C 2.202 178.953 176.870 -0.197 0.000 1.073 277 L CA 2.109 56.859 54.840 -0.150 0.000 0.748 277 L CB -0.915 41.110 42.059 -0.056 0.000 0.891 277 L HN 0.356 nan 8.230 nan 0.000 0.431 278 Q N -0.646 118.988 119.800 -0.277 0.000 2.124 278 Q HA -0.262 4.078 4.340 -0.001 0.000 0.202 278 Q C 2.275 178.171 176.000 -0.174 0.000 0.977 278 Q CA 1.908 57.498 55.803 -0.355 0.000 0.850 278 Q CB -0.232 28.111 28.738 -0.657 0.000 0.901 278 Q HN 0.546 nan 8.270 nan 0.000 0.429 279 K N 0.463 120.740 120.400 -0.205 0.000 2.026 279 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 279 K C 1.940 178.417 176.600 -0.205 0.000 1.048 279 K CA 1.289 57.469 56.287 -0.177 0.000 0.929 279 K CB 0.025 32.413 32.500 -0.187 0.000 0.713 279 K HN 0.015 nan 8.250 nan 0.000 0.439 280 V N 1.673 121.380 119.914 -0.345 0.000 2.427 280 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 280 V C 2.310 178.319 176.094 -0.142 0.000 1.051 280 V CA 1.458 63.572 62.300 -0.310 0.000 1.048 280 V CB -0.315 31.222 31.823 -0.477 0.000 0.666 280 V HN 0.329 nan 8.190 nan 0.000 0.456 281 L N 0.176 121.351 121.223 -0.080 0.000 2.046 281 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 281 L C 2.521 179.404 176.870 0.022 0.000 1.077 281 L CA 1.968 56.813 54.840 0.009 0.000 0.747 281 L CB -0.747 41.396 42.059 0.139 0.000 0.896 281 L HN 0.479 nan 8.230 nan 0.000 0.432 282 N N -0.191 118.529 118.700 0.034 0.000 2.069 282 N HA -0.279 4.461 4.740 -0.001 0.000 0.191 282 N C 1.976 177.491 175.510 0.009 0.000 1.031 282 N CA 1.504 54.572 53.050 0.030 0.000 0.852 282 N CB 0.122 38.623 38.487 0.023 0.000 1.018 282 N HN 0.233 nan 8.380 nan 0.000 0.423 283 Q N 0.782 120.572 119.800 -0.016 0.000 2.084 283 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 283 Q C 1.997 178.006 176.000 0.014 0.000 0.978 283 Q CA 1.509 57.308 55.803 -0.006 0.000 0.844 283 Q CB -0.236 28.483 28.738 -0.032 0.000 0.898 283 Q HN 0.355 nan 8.270 nan 0.000 0.426 284 Q N -0.363 119.435 119.800 -0.003 0.000 2.084 284 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 284 Q C 2.068 178.096 176.000 0.046 0.000 0.978 284 Q CA 1.066 56.874 55.803 0.008 0.000 0.844 284 Q CB -0.522 28.198 28.738 -0.030 0.000 0.898 284 Q HN 0.367 nan 8.270 nan 0.000 0.426 285 L N 0.596 121.843 121.223 0.041 0.000 2.093 285 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 285 L C 2.070 179.022 176.870 0.136 0.000 1.085 285 L CA 1.787 56.672 54.840 0.075 0.000 0.755 285 L CB -0.828 41.254 42.059 0.039 0.000 0.904 285 L HN 0.126 nan 8.230 nan 0.000 0.435 286 T N 0.018 114.641 114.554 0.116 0.000 2.684 286 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 286 T C 1.695 176.520 174.700 0.209 0.000 1.036 286 T CA 1.643 63.852 62.100 0.181 0.000 1.148 286 T CB -0.331 68.602 68.868 0.108 0.000 0.863 286 T HN 0.350 nan 8.240 nan 0.000 0.436 287 N N 0.309 119.089 118.700 0.133 0.000 2.120 287 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 287 N C 1.675 177.238 175.510 0.088 0.000 1.024 287 N CA 1.123 54.231 53.050 0.096 0.000 0.852 287 N CB -0.580 37.949 38.487 0.070 0.000 1.003 287 N HN 0.510 nan 8.380 nan 0.000 0.424 288 H N 0.234 119.316 119.070 0.020 0.000 2.321 288 H HA 0.017 4.573 4.556 -0.001 0.000 0.300 288 H C 1.886 177.207 175.328 -0.011 0.000 1.087 288 H CA 1.295 57.343 56.048 -0.000 0.000 1.319 288 H CB -0.297 29.466 29.762 0.001 0.000 1.379 288 H HN 0.102 nan 8.280 nan 0.000 0.501 289 I N 0.457 121.061 120.570 0.056 0.000 2.439 289 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 289 I C 2.536 178.523 176.117 -0.216 0.000 1.139 289 I CA 1.110 62.393 61.300 -0.029 0.000 1.438 289 I CB -0.555 37.532 38.000 0.146 0.000 1.085 289 I HN 0.201 nan 8.210 nan 0.000 0.427 290 R N 0.378 120.743 120.500 -0.225 0.000 2.081 290 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 290 R C 1.597 177.691 176.300 -0.343 0.000 1.131 290 R CA 2.091 57.883 56.100 -0.512 0.000 0.960 290 R CB -0.293 29.876 30.300 -0.219 0.000 0.856 290 R HN 0.323 nan 8.270 nan 0.000 0.436 291 D N -0.734 119.531 120.400 -0.224 0.000 2.277 291 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 291 D C 1.271 177.439 176.300 -0.221 0.000 0.962 291 D CA 1.617 55.500 54.000 -0.195 0.000 0.865 291 D CB 0.250 40.960 40.800 -0.150 0.000 0.939 291 D HN 0.448 nan 8.370 nan 0.000 0.510 292 T N -2.215 112.177 114.554 -0.270 0.000 3.134 292 T HA 0.240 4.590 4.350 -0.001 0.000 0.260 292 T C 1.864 176.454 174.700 -0.183 0.000 1.027 292 T CA -0.283 61.674 62.100 -0.239 0.000 0.913 292 T CB -0.170 68.504 68.868 -0.324 0.000 1.046 292 T HN 0.000 nan 8.240 nan 0.000 0.553 293 L N 0.973 122.070 121.223 -0.209 0.000 2.042 293 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 293 L C -0.512 176.286 176.870 -0.121 0.000 1.076 293 L CA 1.714 56.447 54.840 -0.178 0.000 0.749 293 L CB -1.083 40.823 42.059 -0.255 0.000 0.893 293 L HN 0.263 nan 8.230 nan 0.000 0.432 294 P HA -0.134 nan 4.420 nan 0.000 0.216 294 P C 1.513 178.771 177.300 -0.071 0.000 1.153 294 P CA 1.647 64.697 63.100 -0.083 0.000 0.848 294 P CB -0.192 31.460 31.700 -0.080 0.000 0.787 295 G N 0.066 108.818 108.800 -0.080 0.000 2.440 295 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 295 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 295 G C 1.465 176.330 174.900 -0.058 0.000 1.154 295 G CA 0.638 45.698 45.100 -0.066 0.000 0.767 295 G HN 0.221 nan 8.290 nan 0.000 0.552 296 L N 0.713 121.897 121.223 -0.065 0.000 2.046 296 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 296 L C 2.723 179.563 176.870 -0.049 0.000 1.077 296 L CA 2.290 57.098 54.840 -0.054 0.000 0.747 296 L CB -0.672 41.357 42.059 -0.049 0.000 0.896 296 L HN 0.270 nan 8.230 nan 0.000 0.432 297 R N -0.332 120.139 120.500 -0.049 0.000 2.091 297 R HA -0.207 4.132 4.340 -0.001 0.000 0.238 297 R C 2.033 178.311 176.300 -0.036 0.000 1.136 297 R CA 2.255 58.331 56.100 -0.041 0.000 0.959 297 R CB -0.437 29.839 30.300 -0.040 0.000 0.856 297 R HN 0.610 nan 8.270 nan 0.000 0.437 298 N N -0.212 118.466 118.700 -0.037 0.000 2.244 298 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 298 N C 1.448 176.941 175.510 -0.027 0.000 1.016 298 N CA 0.811 53.844 53.050 -0.029 0.000 0.866 298 N CB 0.088 38.558 38.487 -0.029 0.000 0.980 298 N HN 0.123 nan 8.380 nan 0.000 0.430 299 K N 1.161 121.541 120.400 -0.034 0.000 2.057 299 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 299 K C 2.008 178.585 176.600 -0.038 0.000 1.050 299 K CA 0.723 56.989 56.287 -0.034 0.000 0.935 299 K CB -0.479 31.995 32.500 -0.043 0.000 0.715 299 K HN 0.272 nan 8.250 nan 0.000 0.439 300 L N 1.171 122.365 121.223 -0.048 0.000 2.083 300 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 300 L C 2.578 179.433 176.870 -0.026 0.000 1.083 300 L CA 1.205 56.014 54.840 -0.051 0.000 0.752 300 L CB -0.474 41.550 42.059 -0.059 0.000 0.899 300 L HN 0.239 nan 8.230 nan 0.000 0.433 301 Q N -0.804 118.983 119.800 -0.021 0.000 2.084 301 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 301 Q C 2.498 178.501 176.000 0.004 0.000 0.978 301 Q CA 1.795 57.592 55.803 -0.010 0.000 0.844 301 Q CB -0.183 28.549 28.738 -0.011 0.000 0.898 301 Q HN 0.369 nan 8.270 nan 0.000 0.426 302 S N 0.369 116.070 115.700 0.002 0.000 2.368 302 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 302 S C 1.887 176.506 174.600 0.031 0.000 1.029 302 S CA 1.221 59.428 58.200 0.013 0.000 0.988 302 S CB 0.001 63.205 63.200 0.005 0.000 0.838 302 S HN 0.334 nan 8.310 nan 0.000 0.462 303 Q N -0.066 119.753 119.800 0.033 0.000 2.124 303 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 303 Q C 2.179 178.241 176.000 0.104 0.000 0.977 303 Q CA 1.368 57.218 55.803 0.078 0.000 0.850 303 Q CB -0.283 28.498 28.738 0.073 0.000 0.901 303 Q HN 0.476 nan 8.270 nan 0.000 0.429 304 L N 0.668 121.931 121.223 0.068 0.000 2.017 304 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 304 L C 2.076 179.001 176.870 0.092 0.000 1.073 304 L CA 1.386 56.267 54.840 0.068 0.000 0.745 304 L CB -0.635 41.427 42.059 0.004 0.000 0.894 304 L HN 0.223 nan 8.230 nan 0.000 0.432 305 L N -1.197 120.065 121.223 0.065 0.000 2.079 305 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 305 L C 2.612 179.522 176.870 0.067 0.000 1.081 305 L CA 2.161 57.038 54.840 0.062 0.000 0.752 305 L CB -0.875 41.209 42.059 0.041 0.000 0.896 305 L HN 0.424 nan 8.230 nan 0.000 0.433 306 S N -1.030 114.712 115.700 0.069 0.000 2.368 306 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 306 S C 2.000 176.644 174.600 0.074 0.000 1.029 306 S CA 1.291 59.532 58.200 0.068 0.000 0.988 306 S CB -0.472 62.771 63.200 0.071 0.000 0.838 306 S HN 0.484 nan 8.310 nan 0.000 0.462 307 I N 1.892 122.520 120.570 0.097 0.000 2.315 307 I HA -0.070 4.099 4.170 -0.001 0.000 0.248 307 I C 2.049 178.210 176.117 0.074 0.000 1.117 307 I CA 1.554 62.904 61.300 0.084 0.000 1.404 307 I CB -0.474 37.600 38.000 0.122 0.000 1.071 307 I HN 0.340 nan 8.210 nan 0.000 0.419 308 E N 0.457 120.722 120.200 0.108 0.000 2.038 308 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 308 E C 2.148 178.760 176.600 0.020 0.000 1.000 308 E CA 1.643 58.075 56.400 0.054 0.000 0.803 308 E CB -0.206 29.550 29.700 0.093 0.000 0.750 308 E HN 0.487 nan 8.360 nan 0.000 0.448 309 K N 0.662 121.086 120.400 0.039 0.000 2.113 309 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 309 K C 2.169 178.800 176.600 0.052 0.000 1.047 309 K CA 1.355 57.664 56.287 0.037 0.000 0.928 309 K CB -0.118 32.405 32.500 0.038 0.000 0.716 309 K HN 0.150 nan 8.250 nan 0.000 0.446 310 E N 0.818 121.055 120.200 0.062 0.000 2.208 310 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 310 E C 1.791 178.473 176.600 0.137 0.000 0.988 310 E CA 0.486 56.952 56.400 0.110 0.000 0.828 310 E CB 0.264 30.005 29.700 0.068 0.000 0.763 310 E HN 0.040 nan 8.360 nan 0.000 0.478 311 V N 1.473 121.404 119.914 0.030 0.000 2.270 311 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 311 V C 1.973 178.115 176.094 0.080 0.000 1.043 311 V CA 2.176 64.471 62.300 -0.008 0.000 1.014 311 V CB -0.561 31.184 31.823 -0.129 0.000 0.645 311 V HN 0.296 nan 8.190 nan 0.000 0.447 312 E N 0.109 120.336 120.200 0.044 0.000 2.209 312 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 312 E C 2.036 178.670 176.600 0.057 0.000 0.993 312 E CA 1.304 57.726 56.400 0.037 0.000 0.819 312 E CB -0.221 29.485 29.700 0.011 0.000 0.745 312 E HN 0.693 nan 8.360 nan 0.000 0.477 313 E N -0.472 119.789 120.200 0.102 0.000 2.409 313 E HA -0.105 4.245 4.350 -0.001 0.000 0.198 313 E C -0.187 176.305 176.600 -0.180 0.000 1.024 313 E CA 0.633 57.017 56.400 -0.026 0.000 0.861 313 E CB 0.117 29.797 29.700 -0.034 0.000 0.788 313 E HN 0.231 nan 8.360 nan 0.000 0.521 327 R N 2.194 122.655 120.500 -0.065 0.000 2.115 327 R HA 0.138 4.478 4.340 -0.001 0.000 0.226 327 R C 0.816 176.975 176.300 -0.235 0.000 1.100 327 R CA 1.019 57.030 56.100 -0.149 0.000 0.980 327 R CB -0.840 29.371 30.300 -0.147 0.000 0.875 327 R HN 0.423 nan 8.270 nan 0.000 0.445 733 H N 0.602 119.707 119.070 0.058 0.000 2.389 733 H HA 0.122 4.684 4.556 0.010 0.000 0.299 733 H C 2.156 177.459 175.328 -0.040 0.000 1.081 733 H CA 1.535 57.567 56.048 -0.028 0.000 1.345 733 H CB -0.444 29.368 29.762 0.083 0.000 1.393 733 H HN 0.521 nan 8.280 nan 0.000 0.520 734 A N 1.082 123.978 122.820 0.126 0.000 1.933 734 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 734 A C 2.680 180.298 177.584 0.058 0.000 1.175 734 A CA 0.921 53.026 52.037 0.114 0.000 0.628 734 A CB -0.777 18.332 19.000 0.182 0.000 0.814 734 A HN 0.261 nan 8.150 nan 0.000 0.444 735 L N -0.787 120.459 121.223 0.038 0.000 2.056 735 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 735 L C 2.584 179.394 176.870 -0.101 0.000 1.078 735 L CA 1.175 56.003 54.840 -0.020 0.000 0.749 735 L CB -0.334 41.731 42.059 0.010 0.000 0.901 735 L HN 0.253 nan 8.230 nan 0.000 0.433 736 K N 0.303 120.579 120.400 -0.207 0.000 2.026 736 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 736 K C 1.927 178.484 176.600 -0.072 0.000 1.048 736 K CA 1.507 57.678 56.287 -0.193 0.000 0.929 736 K CB -0.229 32.103 32.500 -0.280 0.000 0.713 736 K HN 0.447 nan 8.250 nan 0.000 0.439 737 E N 0.492 120.674 120.200 -0.031 0.000 2.072 737 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 737 E C 2.061 178.658 176.600 -0.005 0.000 0.985 737 E CA 0.966 57.365 56.400 -0.001 0.000 0.801 737 E CB -0.123 29.591 29.700 0.024 0.000 0.750 737 E HN 0.286 nan 8.360 nan 0.000 0.452 738 A N 1.331 124.145 122.820 -0.010 0.000 1.908 738 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 738 A C 2.208 179.782 177.584 -0.018 0.000 1.181 738 A CA 1.161 53.190 52.037 -0.013 0.000 0.627 738 A CB -0.686 18.298 19.000 -0.025 0.000 0.818 738 A HN 0.132 nan 8.150 nan 0.000 0.445 739 L N -0.752 120.454 121.223 -0.029 0.000 2.046 739 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 739 L C 2.968 179.828 176.870 -0.016 0.000 1.077 739 L CA 1.563 56.387 54.840 -0.027 0.000 0.747 739 L CB -0.466 41.570 42.059 -0.038 0.000 0.896 739 L HN 0.532 nan 8.230 nan 0.000 0.432 740 S N 0.300 115.992 115.700 -0.013 0.000 2.348 740 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 740 S C 2.002 176.604 174.600 0.003 0.000 1.033 740 S CA 1.292 59.490 58.200 -0.004 0.000 1.010 740 S CB -0.267 62.932 63.200 -0.001 0.000 0.891 740 S HN 0.278 nan 8.310 nan 0.000 0.442 741 I N 1.095 121.668 120.570 0.005 0.000 2.127 741 I HA -0.177 3.993 4.170 -0.001 0.000 0.241 741 I C 2.399 178.528 176.117 0.020 0.000 1.075 741 I CA 1.587 62.895 61.300 0.014 0.000 1.334 741 I CB -0.343 37.666 38.000 0.015 0.000 1.040 741 I HN 0.356 nan 8.210 nan 0.000 0.405 742 I N 0.652 121.231 120.570 0.015 0.000 2.361 742 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 742 I C 2.376 178.499 176.117 0.009 0.000 1.133 742 I CA 1.520 62.831 61.300 0.018 0.000 1.413 742 I CB -0.346 37.656 38.000 0.004 0.000 1.073 742 I HN 0.257 nan 8.210 nan 0.000 0.424 743 G N -0.075 108.726 108.800 0.002 0.000 2.470 743 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.220 743 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.220 743 G C 1.222 176.125 174.900 0.004 0.000 1.121 743 G CA 0.862 45.961 45.100 -0.002 0.000 0.766 743 G HN 0.456 nan 8.290 nan 0.000 0.553 744 N N -0.606 118.101 118.700 0.013 0.000 2.353 744 N HA 0.218 4.957 4.740 -0.001 0.000 0.185 744 N C 0.250 175.779 175.510 0.032 0.000 1.098 744 N CA -0.322 52.739 53.050 0.018 0.000 0.872 744 N CB 0.401 38.899 38.487 0.018 0.000 0.970 744 N HN 0.248 nan 8.380 nan 0.000 0.467 745 I N 1.381 121.977 120.570 0.044 0.000 2.441 745 I HA 0.049 4.219 4.170 -0.001 0.000 0.287 745 I C 0.212 176.358 176.117 0.048 0.000 1.049 745 I CA -0.187 61.163 61.300 0.082 0.000 1.381 745 I CB 0.606 38.693 38.000 0.145 0.000 1.409 745 I HN 0.155 nan 8.210 nan 0.000 0.523 746 N N 0.000 118.740 118.700 0.066 0.000 1.763 746 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 746 N CA 0.000 53.063 53.050 0.021 0.000 0.885 746 N CB 0.000 38.504 38.487 0.028 0.000 1.341 746 N HN 0.000 nan 8.380 nan 0.000 0.667