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 1ep1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLQEMMTVV SQREVAYNIF EMVLKGTLVD EMDLPGQFLH LAVPNGAMLL DATA SEQUENCE RRPISISSWD KRAKTCTILY RIGDETTGTY KLSKLESGAK VDVMGPLGNG DATA SEQUENCE FPVAEVTSTD KILIIGGGIG VPPLYELAKQ LEKTGCQMTI LLGFASENVK DATA SEQUENCE ILENEFSNLK NVTLKIATDD GSYGTKGHVG MLMNEIDFEV DALYTCGAPA DATA SEQUENCE MLKAVAKKYD QLERLYISME SRMACGIGAC YACVEHDKED ESHALKVCED DATA SEQUENCE GPVFLGKQLS L 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 3 Q N 0.687 120.460 119.800 -0.046 0.000 2.201 3 Q HA 0.498 4.837 4.340 -0.001 0.000 0.217 3 Q C 0.438 176.397 176.000 -0.068 0.000 0.860 3 Q CA 0.148 55.916 55.803 -0.060 0.000 0.984 3 Q CB 0.202 28.903 28.738 -0.060 0.000 1.095 3 Q HN 0.387 nan 8.270 nan 0.000 0.477 4 L N -1.485 119.702 121.223 -0.060 0.000 2.885 4 L HA 0.245 4.584 4.340 -0.001 0.000 0.251 4 L C 0.272 177.107 176.870 -0.058 0.000 1.071 4 L CA 0.019 54.820 54.840 -0.066 0.000 0.956 4 L CB 0.799 42.824 42.059 -0.056 0.000 1.483 4 L HN 0.034 nan 8.230 nan 0.000 0.525 5 Q N 0.713 120.487 119.800 -0.043 0.000 2.389 5 Q HA 0.507 4.847 4.340 -0.001 0.000 0.277 5 Q C -1.534 174.448 176.000 -0.030 0.000 1.082 5 Q CA -0.413 55.371 55.803 -0.032 0.000 0.810 5 Q CB 3.119 31.845 28.738 -0.020 0.000 1.374 5 Q HN 0.070 nan 8.270 nan 0.000 0.422 6 E N 3.245 123.429 120.200 -0.026 0.000 2.380 6 E HA 0.212 4.562 4.350 -0.001 0.000 0.281 6 E C -1.272 175.317 176.600 -0.018 0.000 0.999 6 E CA -0.626 55.760 56.400 -0.023 0.000 0.800 6 E CB 1.455 31.137 29.700 -0.029 0.000 1.228 6 E HN 0.593 nan 8.360 nan 0.000 0.436 7 M N 4.303 123.894 119.600 -0.015 0.000 2.725 7 M HA 0.265 4.744 4.480 -0.001 0.000 0.322 7 M C -0.089 176.205 176.300 -0.009 0.000 1.393 7 M CA 0.301 55.594 55.300 -0.012 0.000 1.452 7 M CB -0.645 31.949 32.600 -0.010 0.000 1.242 7 M HN 0.541 nan 8.290 nan 0.000 0.487 8 M N 0.963 120.559 119.600 -0.008 0.000 2.198 8 M HA 0.199 4.678 4.480 -0.001 0.000 0.315 8 M C 0.540 176.843 176.300 0.004 0.000 1.134 8 M CA 0.422 55.721 55.300 -0.002 0.000 1.171 8 M CB 0.559 33.159 32.600 0.000 0.000 1.413 8 M HN 0.390 nan 8.290 nan 0.000 0.467 9 T N 1.064 115.624 114.554 0.009 0.000 2.824 9 T HA 0.409 4.759 4.350 -0.001 0.000 0.280 9 T C -0.506 174.208 174.700 0.023 0.000 0.995 9 T CA -0.689 61.419 62.100 0.014 0.000 1.009 9 T CB 1.274 70.150 68.868 0.012 0.000 0.955 9 T HN 0.342 nan 8.240 nan 0.000 0.452 10 V N 4.582 124.512 119.914 0.027 0.000 2.455 10 V HA 0.072 4.191 4.120 -0.001 0.000 0.273 10 V C 1.310 177.426 176.094 0.037 0.000 1.045 10 V CA 0.054 62.378 62.300 0.039 0.000 0.976 10 V CB 1.042 32.891 31.823 0.043 0.000 0.993 10 V HN 0.851 nan 8.190 nan 0.000 0.475 11 V N 3.707 123.647 119.914 0.043 0.000 2.446 11 V HA 0.058 4.178 4.120 -0.001 0.000 0.244 11 V C 0.853 176.969 176.094 0.037 0.000 1.039 11 V CA 1.474 63.796 62.300 0.037 0.000 1.045 11 V CB 0.009 31.857 31.823 0.040 0.000 0.681 11 V HN 1.001 nan 8.190 nan 0.000 0.459 12 S N -1.066 114.663 115.700 0.048 0.000 2.611 12 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 12 S C -1.197 173.446 174.600 0.071 0.000 1.131 12 S CA -0.765 57.463 58.200 0.048 0.000 0.826 12 S CB 2.366 65.587 63.200 0.034 0.000 1.095 12 S HN 0.314 nan 8.310 nan 0.000 0.461 13 Q N 0.483 120.327 119.800 0.074 0.000 2.313 13 Q HA 0.561 4.900 4.340 -0.001 0.000 0.255 13 Q C -1.839 174.206 176.000 0.074 0.000 0.944 13 Q CA -0.497 55.376 55.803 0.117 0.000 0.881 13 Q CB 1.387 30.230 28.738 0.176 0.000 1.375 13 Q HN 0.798 nan 8.270 nan 0.000 0.422 14 R N 2.433 122.937 120.500 0.006 0.000 2.673 14 R HA 0.303 4.643 4.340 -0.001 0.000 0.281 14 R C -1.198 174.891 176.300 -0.352 0.000 0.991 14 R CA -0.943 55.084 56.100 -0.123 0.000 0.896 14 R CB 2.188 32.430 30.300 -0.098 0.000 1.201 14 R HN 0.687 nan 8.270 nan 0.000 0.457 15 E N 2.078 121.910 120.200 -0.614 0.000 2.166 15 E HA 0.080 4.429 4.350 -0.001 0.000 0.279 15 E C 0.751 177.070 176.600 -0.468 0.000 1.095 15 E CA -0.277 55.548 56.400 -0.959 0.000 0.888 15 E CB 0.881 29.942 29.700 -1.065 0.000 1.041 15 E HN 0.525 nan 8.360 nan 0.000 0.414 16 V N 1.638 121.332 119.914 -0.367 0.000 3.650 16 V HA 0.530 4.649 4.120 -0.001 0.000 0.271 16 V C 0.467 176.446 176.094 -0.193 0.000 1.281 16 V CA 0.543 62.708 62.300 -0.225 0.000 1.120 16 V CB -0.356 31.368 31.823 -0.164 0.000 0.856 16 V HN 0.566 nan 8.190 nan 0.000 0.443 17 A N -1.201 121.499 122.820 -0.200 0.000 2.536 17 A HA 0.611 4.930 4.320 -0.001 0.000 0.293 17 A C -1.330 176.221 177.584 -0.055 0.000 1.119 17 A CA -0.687 51.277 52.037 -0.121 0.000 0.654 17 A CB 0.217 19.144 19.000 -0.122 0.000 1.291 17 A HN 0.277 nan 8.150 nan 0.000 0.439 18 Y N 2.072 122.307 120.300 -0.108 0.000 2.802 18 Y HA 0.104 4.653 4.550 -0.001 0.000 0.351 18 Y C 0.941 176.834 175.900 -0.012 0.000 1.237 18 Y CA 1.367 59.433 58.100 -0.058 0.000 1.599 18 Y CB -1.073 37.366 38.460 -0.036 0.000 1.214 18 Y HN 0.781 nan 8.280 nan 0.000 0.520 19 N N 3.545 122.052 118.700 -0.322 0.000 2.725 19 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 19 N C -1.244 174.266 175.510 -0.000 0.000 1.103 19 N CA 0.718 53.657 53.050 -0.185 0.000 0.707 19 N CB -0.993 37.237 38.487 -0.427 0.000 1.043 19 N HN 0.501 nan 8.380 nan 0.000 0.553 20 I N 0.869 121.412 120.570 -0.045 0.000 2.418 20 I HA 0.381 4.551 4.170 -0.001 0.000 0.287 20 I C -0.429 175.600 176.117 -0.146 0.000 1.008 20 I CA -0.619 60.660 61.300 -0.034 0.000 1.104 20 I CB 0.803 38.776 38.000 -0.046 0.000 1.264 20 I HN -0.143 nan 8.210 nan 0.000 0.438 21 F N 3.906 123.581 119.950 -0.458 0.000 2.470 21 F HA 0.448 4.975 4.527 -0.001 0.000 0.329 21 F C 0.408 176.025 175.800 -0.305 0.000 1.072 21 F CA -0.907 56.825 58.000 -0.446 0.000 0.989 21 F CB 1.430 40.033 39.000 -0.661 0.000 1.193 21 F HN 0.352 nan 8.300 nan 0.000 0.481 22 E N 3.191 123.393 120.200 0.003 0.000 2.155 22 E HA 0.369 4.718 4.350 -0.001 0.000 0.264 22 E C -1.337 175.350 176.600 0.145 0.000 0.886 22 E CA -0.553 55.890 56.400 0.071 0.000 0.752 22 E CB 1.197 30.904 29.700 0.011 0.000 1.133 22 E HN 0.669 nan 8.360 nan 0.000 0.414 23 M N 5.252 124.990 119.600 0.230 0.000 2.227 23 M HA 0.357 4.837 4.480 -0.001 0.000 0.335 23 M C -1.593 174.802 176.300 0.159 0.000 1.053 23 M CA -0.861 54.571 55.300 0.219 0.000 0.973 23 M CB 1.381 34.162 32.600 0.302 0.000 1.623 23 M HN 0.259 nan 8.290 nan 0.000 0.434 24 V N 6.698 126.682 119.914 0.117 0.000 2.350 24 V HA 0.435 4.555 4.120 -0.001 0.000 0.276 24 V C -0.301 175.844 176.094 0.085 0.000 1.028 24 V CA -0.570 61.789 62.300 0.098 0.000 0.860 24 V CB 1.138 33.006 31.823 0.076 0.000 0.990 24 V HN 0.801 nan 8.190 nan 0.000 0.453 25 L N 4.632 125.906 121.223 0.084 0.000 2.334 25 L HA 0.654 4.994 4.340 -0.001 0.000 0.273 25 L C -0.097 176.805 176.870 0.053 0.000 1.013 25 L CA -0.535 54.343 54.840 0.062 0.000 0.816 25 L CB 1.848 43.941 42.059 0.057 0.000 1.278 25 L HN 0.537 nan 8.230 nan 0.000 0.431 26 K N 1.421 121.843 120.400 0.036 0.000 2.376 26 K HA 0.802 5.122 4.320 -0.001 0.000 0.257 26 K C -0.815 175.792 176.600 0.012 0.000 0.939 26 K CA -0.394 55.910 56.287 0.028 0.000 0.809 26 K CB 1.904 34.419 32.500 0.026 0.000 1.121 26 K HN 0.793 nan 8.250 nan 0.000 0.425 27 G N 0.613 109.414 108.800 0.003 0.000 2.387 27 G HA2 0.046 4.006 3.960 -0.001 0.000 0.294 27 G HA3 0.046 4.006 3.960 -0.001 0.000 0.294 27 G C 0.481 175.364 174.900 -0.028 0.000 1.509 27 G CA -0.173 44.919 45.100 -0.012 0.000 0.806 27 G HN 0.512 nan 8.290 nan 0.000 0.546 28 T N -0.550 113.983 114.554 -0.034 0.000 2.803 28 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 28 T C 2.378 177.035 174.700 -0.072 0.000 1.052 28 T CA 1.590 63.662 62.100 -0.047 0.000 1.136 28 T CB -0.340 68.503 68.868 -0.041 0.000 0.864 28 T HN 0.366 nan 8.240 nan 0.000 0.467 29 L N 0.667 121.845 121.223 -0.075 0.000 2.189 29 L HA -0.079 4.260 4.340 -0.001 0.000 0.214 29 L C 2.877 179.652 176.870 -0.158 0.000 1.097 29 L CA 1.075 55.852 54.840 -0.106 0.000 0.764 29 L CB -0.804 41.199 42.059 -0.093 0.000 0.900 29 L HN 0.259 nan 8.230 nan 0.000 0.436 30 V N 0.036 119.862 119.914 -0.146 0.000 2.688 30 V HA -0.284 3.835 4.120 -0.001 0.000 0.256 30 V C 1.997 177.916 176.094 -0.292 0.000 1.084 30 V CA 1.933 64.098 62.300 -0.225 0.000 1.103 30 V CB -0.335 31.423 31.823 -0.109 0.000 0.688 30 V HN 0.464 nan 8.190 nan 0.000 0.480 31 D N 0.034 120.322 120.400 -0.187 0.000 2.117 31 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 31 D C 2.081 178.262 176.300 -0.198 0.000 0.987 31 D CA 1.533 55.437 54.000 -0.161 0.000 0.829 31 D CB -0.132 40.607 40.800 -0.101 0.000 0.961 31 D HN 0.530 nan 8.370 nan 0.000 0.460 32 E N -0.086 119.991 120.200 -0.205 0.000 2.338 32 E HA -0.013 4.337 4.350 -0.001 0.000 0.197 32 E C 0.629 177.061 176.600 -0.280 0.000 1.007 32 E CA 0.182 56.462 56.400 -0.201 0.000 0.849 32 E CB -0.048 29.548 29.700 -0.173 0.000 0.774 32 E HN 0.338 nan 8.360 nan 0.000 0.506 33 M N 1.056 120.384 119.600 -0.453 0.000 2.245 33 M HA -0.005 4.474 4.480 -0.001 0.000 0.344 33 M C 0.539 176.507 176.300 -0.554 0.000 1.170 33 M CA 0.800 55.666 55.300 -0.723 0.000 1.135 33 M CB 0.536 32.260 32.600 -1.461 0.000 1.574 33 M HN 0.116 nan 8.290 nan 0.000 0.452 34 D N 1.609 121.816 120.400 -0.321 0.000 1.863 34 D HA 0.060 4.700 4.640 -0.001 0.000 0.459 34 D C -0.300 176.135 176.300 0.224 0.000 0.993 34 D CA 0.039 54.062 54.000 0.039 0.000 0.982 34 D CB 0.190 40.989 40.800 -0.002 0.000 1.764 34 D HN 0.415 nan 8.370 nan 0.000 0.538 35 L N 2.389 123.694 121.223 0.136 0.000 2.334 35 L HA 0.510 4.850 4.340 -0.001 0.000 0.277 35 L C -2.473 174.584 176.870 0.313 0.000 1.075 35 L CA -1.578 53.371 54.840 0.182 0.000 0.804 35 L CB 1.366 43.471 42.059 0.078 0.000 1.174 35 L HN -0.174 nan 8.230 nan 0.000 0.438 36 P HA 0.340 nan 4.420 nan 0.000 0.280 36 P C 0.553 178.103 177.300 0.417 0.000 1.244 36 P CA -0.023 63.289 63.100 0.353 0.000 0.784 36 P CB 1.332 33.160 31.700 0.214 0.000 0.913 37 G N 1.048 110.043 108.800 0.325 0.000 2.184 37 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.206 37 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.206 37 G C 0.086 175.019 174.900 0.056 0.000 0.995 37 G CA -0.478 44.674 45.100 0.087 0.000 0.651 37 G HN 0.527 nan 8.290 nan 0.000 0.511 38 Q N -0.490 119.379 119.800 0.116 0.000 2.317 38 Q HA 0.676 5.015 4.340 -0.001 0.000 0.229 38 Q C 0.122 176.222 176.000 0.166 0.000 0.984 38 Q CA -0.252 55.590 55.803 0.066 0.000 0.911 38 Q CB 0.914 29.626 28.738 -0.044 0.000 1.217 38 Q HN 0.667 nan 8.270 nan 0.000 0.501 39 F N -1.395 118.543 119.950 -0.019 0.000 2.640 39 F HA 0.704 5.231 4.527 -0.001 0.000 0.324 39 F C -1.611 174.188 175.800 -0.002 0.000 1.077 39 F CA -1.276 56.729 58.000 0.008 0.000 0.965 39 F CB 0.849 39.852 39.000 0.005 0.000 1.351 39 F HN 0.253 nan 8.300 nan 0.000 0.487 40 L N 1.300 122.630 121.223 0.178 0.000 2.330 40 L HA 0.435 4.774 4.340 -0.001 0.000 0.271 40 L C -1.247 175.810 176.870 0.311 0.000 1.013 40 L CA -1.010 53.878 54.840 0.079 0.000 0.816 40 L CB 1.619 43.722 42.059 0.073 0.000 1.287 40 L HN 0.672 nan 8.230 nan 0.000 0.435 41 H N 2.437 121.544 119.070 0.063 0.000 2.718 41 H HA 0.506 5.061 4.556 -0.001 0.000 0.295 41 H C -1.099 174.246 175.328 0.029 0.000 1.051 41 H CA -0.548 55.565 56.048 0.108 0.000 1.260 41 H CB 0.635 30.450 29.762 0.087 0.000 1.403 41 H HN 0.211 nan 8.280 nan 0.000 0.488 42 L N 2.805 124.034 121.223 0.010 0.000 2.307 42 L HA 0.583 4.923 4.340 -0.001 0.000 0.282 42 L C 0.584 177.382 176.870 -0.121 0.000 1.051 42 L CA -0.575 54.229 54.840 -0.061 0.000 0.804 42 L CB 1.325 43.334 42.059 -0.083 0.000 1.197 42 L HN 0.596 nan 8.230 nan 0.000 0.431 43 A N 2.848 125.613 122.820 -0.093 0.000 2.310 43 A HA 0.667 4.987 4.320 -0.001 0.000 0.299 43 A C -0.263 177.275 177.584 -0.077 0.000 1.147 43 A CA -0.531 51.452 52.037 -0.091 0.000 0.818 43 A CB 0.620 19.582 19.000 -0.063 0.000 1.096 43 A HN 0.446 nan 8.150 nan 0.000 0.495 44 V N 3.696 123.566 119.914 -0.072 0.000 2.546 44 V HA 0.230 4.349 4.120 -0.001 0.000 0.284 44 V C -1.777 174.295 176.094 -0.037 0.000 1.050 44 V CA -0.845 61.422 62.300 -0.055 0.000 0.981 44 V CB 1.295 33.089 31.823 -0.048 0.000 0.990 44 V HN 0.817 nan 8.190 nan 0.000 0.474 45 P HA 0.138 nan 4.420 nan 0.000 0.246 45 P C -0.529 176.766 177.300 -0.009 0.000 1.686 45 P CA 0.275 63.365 63.100 -0.017 0.000 0.867 45 P CB -0.256 31.436 31.700 -0.014 0.000 1.733 46 N N -0.286 118.407 118.700 -0.011 0.000 2.500 46 N HA 0.237 4.976 4.740 -0.001 0.000 0.291 46 N C 1.268 176.771 175.510 -0.011 0.000 1.092 46 N CA -0.513 52.533 53.050 -0.006 0.000 0.890 46 N CB 1.076 39.562 38.487 -0.002 0.000 1.466 46 N HN -0.047 nan 8.380 nan 0.000 0.507 47 G N 2.115 110.910 108.800 -0.009 0.000 2.462 47 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.220 47 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.220 47 G C 1.020 175.913 174.900 -0.011 0.000 1.121 47 G CA 1.005 46.099 45.100 -0.010 0.000 0.758 47 G HN 0.686 nan 8.290 nan 0.000 0.559 48 A N -0.327 122.487 122.820 -0.010 0.000 2.238 48 A HA 0.515 4.834 4.320 -0.001 0.000 0.208 48 A C 1.115 178.691 177.584 -0.013 0.000 1.177 48 A CA 0.154 52.184 52.037 -0.010 0.000 0.804 48 A CB -0.123 18.872 19.000 -0.009 0.000 0.823 48 A HN 0.362 nan 8.150 nan 0.000 0.482 49 M N 0.567 120.157 119.600 -0.017 0.000 2.006 49 M HA 0.333 4.813 4.480 -0.001 0.000 0.314 49 M C -0.043 176.239 176.300 -0.030 0.000 0.926 49 M CA -0.091 55.196 55.300 -0.023 0.000 0.906 49 M CB 1.326 33.912 32.600 -0.024 0.000 1.422 49 M HN 0.137 nan 8.290 nan 0.000 0.397 50 L N 1.656 122.863 121.223 -0.027 0.000 2.270 50 L HA 0.188 4.527 4.340 -0.001 0.000 0.210 50 L C 0.620 177.464 176.870 -0.044 0.000 1.104 50 L CA 0.461 55.284 54.840 -0.029 0.000 0.804 50 L CB -0.099 41.950 42.059 -0.017 0.000 0.937 50 L HN 0.558 nan 8.230 nan 0.000 0.450 51 L N 0.904 122.098 121.223 -0.049 0.000 2.349 51 L HA 0.214 4.554 4.340 -0.001 0.000 0.275 51 L C 0.348 177.131 176.870 -0.145 0.000 1.115 51 L CA -0.170 54.626 54.840 -0.074 0.000 0.820 51 L CB 0.697 42.731 42.059 -0.042 0.000 1.135 51 L HN 0.150 nan 8.230 nan 0.000 0.445 52 R N 2.109 122.438 120.500 -0.285 0.000 2.490 52 R HA 0.379 4.718 4.340 -0.001 0.000 0.278 52 R C -0.609 175.414 176.300 -0.462 0.000 1.069 52 R CA -0.853 54.970 56.100 -0.461 0.000 1.080 52 R CB 0.768 30.586 30.300 -0.804 0.000 1.030 52 R HN 0.359 nan 8.270 nan 0.000 0.491 53 R N 2.781 123.128 120.500 -0.255 0.000 2.265 53 R HA 0.247 4.587 4.340 -0.001 0.000 0.319 53 R C -2.271 174.076 176.300 0.079 0.000 1.006 53 R CA -2.074 53.974 56.100 -0.087 0.000 0.880 53 R CB 0.827 31.074 30.300 -0.088 0.000 1.077 53 R HN 0.385 nan 8.270 nan 0.000 0.454 54 P HA 0.180 nan 4.420 nan 0.000 0.280 54 P C -0.755 176.613 177.300 0.113 0.000 1.300 54 P CA 0.062 63.324 63.100 0.270 0.000 0.785 54 P CB 0.657 32.289 31.700 -0.114 0.000 0.874 55 I N 2.113 122.817 120.570 0.224 0.000 2.447 55 I HA 0.164 4.334 4.170 -0.001 0.000 0.287 55 I C 0.590 176.849 176.117 0.238 0.000 1.023 55 I CA -0.626 60.769 61.300 0.160 0.000 1.083 55 I CB 1.858 39.913 38.000 0.090 0.000 1.245 55 I HN 0.169 nan 8.210 nan 0.000 0.434 56 S N 5.925 121.751 115.700 0.211 0.000 2.566 56 S HA 0.296 4.765 4.470 -0.001 0.000 0.280 56 S C 0.094 174.838 174.600 0.241 0.000 1.343 56 S CA -0.177 58.170 58.200 0.245 0.000 1.036 56 S CB 0.388 63.711 63.200 0.205 0.000 0.866 56 S HN 0.330 nan 8.310 nan 0.000 0.526 57 I N 2.031 122.755 120.570 0.257 0.000 2.371 57 I HA 0.125 4.295 4.170 -0.001 0.000 0.290 57 I C 1.251 177.528 176.117 0.267 0.000 1.028 57 I CA -0.080 61.384 61.300 0.275 0.000 1.345 57 I CB 1.377 39.582 38.000 0.341 0.000 1.407 57 I HN 0.605 nan 8.210 nan 0.000 0.501 58 S N 3.539 119.381 115.700 0.237 0.000 2.421 58 S HA 0.056 4.525 4.470 -0.001 0.000 0.224 58 S C 0.560 175.233 174.600 0.122 0.000 1.035 58 S CA 0.833 59.161 58.200 0.214 0.000 0.953 58 S CB 0.158 63.494 63.200 0.227 0.000 0.810 58 S HN 0.886 nan 8.310 nan 0.000 0.497 59 S N -1.188 114.575 115.700 0.105 0.000 2.643 59 S HA 0.577 5.046 4.470 -0.001 0.000 0.266 59 S C -1.918 172.747 174.600 0.108 0.000 1.130 59 S CA -0.827 57.292 58.200 -0.135 0.000 0.817 59 S CB 0.276 63.374 63.200 -0.169 0.000 1.107 59 S HN 0.633 nan 8.310 nan 0.000 0.471 60 W N 0.289 121.572 121.300 -0.027 0.000 3.137 60 W HA 0.784 5.443 4.660 -0.001 0.000 0.324 60 W C -2.039 174.464 176.519 -0.027 0.000 1.253 60 W CA -0.558 56.779 57.345 -0.014 0.000 1.183 60 W CB 0.844 30.294 29.460 -0.017 0.000 1.424 60 W HN 0.705 nan 8.180 nan 0.000 0.566 61 D N 2.226 122.778 120.400 0.254 0.000 2.461 61 D HA 0.219 4.858 4.640 -0.001 0.000 0.240 61 D C 0.518 176.927 176.300 0.183 0.000 1.094 61 D CA -0.273 53.813 54.000 0.143 0.000 0.868 61 D CB 1.418 42.266 40.800 0.080 0.000 1.062 61 D HN 0.520 nan 8.370 nan 0.000 0.530 62 K N 2.099 122.630 120.400 0.217 0.000 1.977 62 K HA -0.213 4.107 4.320 -0.001 0.000 0.218 62 K C 1.888 178.534 176.600 0.076 0.000 1.051 62 K CA 1.364 57.743 56.287 0.153 0.000 0.953 62 K CB -0.043 32.541 32.500 0.140 0.000 0.727 62 K HN 0.152 nan 8.250 nan 0.000 0.445 63 R N 0.645 121.179 120.500 0.057 0.000 2.117 63 R HA -0.128 4.212 4.340 -0.001 0.000 0.243 63 R C 1.886 178.205 176.300 0.032 0.000 1.143 63 R CA 1.801 57.922 56.100 0.034 0.000 0.968 63 R CB -0.500 29.815 30.300 0.025 0.000 0.863 63 R HN 0.336 nan 8.270 nan 0.000 0.444 64 A N -0.510 122.336 122.820 0.042 0.000 2.132 64 A HA 0.128 4.448 4.320 -0.001 0.000 0.213 64 A C 0.092 177.700 177.584 0.039 0.000 1.154 64 A CA 0.474 52.533 52.037 0.037 0.000 0.753 64 A CB 0.150 19.174 19.000 0.040 0.000 0.826 64 A HN 0.273 nan 8.150 nan 0.000 0.469 65 K N 0.459 120.889 120.400 0.049 0.000 3.167 65 K HA -0.125 4.195 4.320 -0.001 0.000 0.272 65 K C -0.025 176.602 176.600 0.045 0.000 1.137 65 K CA 1.206 57.514 56.287 0.036 0.000 0.800 65 K CB -2.850 29.659 32.500 0.015 0.000 1.253 65 K HN 0.853 nan 8.250 nan 0.000 0.497 66 T N -2.474 112.128 114.554 0.080 0.000 2.916 66 T HA 0.780 5.129 4.350 -0.001 0.000 0.292 66 T C 0.395 175.185 174.700 0.151 0.000 1.064 66 T CA -0.379 61.775 62.100 0.091 0.000 1.011 66 T CB 2.724 71.641 68.868 0.081 0.000 1.152 66 T HN 0.474 nan 8.240 nan 0.000 0.510 67 C N -0.172 119.215 119.300 0.145 0.000 2.898 67 C HA 0.913 5.373 4.460 -0.001 0.000 0.304 67 C C -0.371 174.720 174.990 0.168 0.000 1.237 67 C CA -0.583 58.559 59.018 0.206 0.000 1.529 67 C CB 0.924 28.772 27.740 0.180 0.000 2.021 67 C HN 1.037 nan 8.230 nan 0.000 0.474 68 T N 2.914 117.581 114.554 0.188 0.000 2.861 68 T HA 0.728 5.077 4.350 -0.001 0.000 0.287 68 T C -0.421 174.393 174.700 0.191 0.000 1.003 68 T CA -0.277 61.923 62.100 0.166 0.000 0.977 68 T CB 1.101 70.054 68.868 0.142 0.000 0.996 68 T HN 0.923 nan 8.240 nan 0.000 0.448 69 I N 0.540 121.230 120.570 0.201 0.000 2.545 69 I HA 0.636 4.805 4.170 -0.001 0.000 0.292 69 I C -1.424 174.861 176.117 0.280 0.000 1.040 69 I CA -1.269 60.174 61.300 0.240 0.000 1.068 69 I CB 1.627 39.768 38.000 0.236 0.000 1.251 69 I HN 0.222 nan 8.210 nan 0.000 0.424 70 L N 6.705 128.084 121.223 0.260 0.000 2.313 70 L HA 0.566 4.905 4.340 -0.001 0.000 0.283 70 L C -0.882 176.164 176.870 0.294 0.000 1.013 70 L CA -0.484 54.483 54.840 0.212 0.000 0.816 70 L CB 1.179 43.328 42.059 0.150 0.000 1.236 70 L HN 0.789 nan 8.230 nan 0.000 0.419 71 Y N 1.410 121.794 120.300 0.140 0.000 2.544 71 Y HA 0.660 5.209 4.550 -0.001 0.000 0.342 71 Y C -0.571 175.408 175.900 0.131 0.000 1.062 71 Y CA -1.290 56.882 58.100 0.120 0.000 1.023 71 Y CB 1.330 39.844 38.460 0.090 0.000 1.308 71 Y HN 0.564 nan 8.280 nan 0.000 0.457 72 R N 3.970 124.576 120.500 0.176 0.000 2.457 72 R HA 0.685 5.024 4.340 -0.001 0.000 0.284 72 R C -0.547 175.834 176.300 0.136 0.000 1.024 72 R CA -0.710 55.445 56.100 0.092 0.000 1.025 72 R CB 0.874 31.231 30.300 0.094 0.000 1.063 72 R HN 0.959 nan 8.270 nan 0.000 0.493 73 I N 0.004 120.607 120.570 0.055 0.000 2.707 73 I HA 0.697 4.866 4.170 -0.001 0.000 0.309 73 I C 0.218 176.370 176.117 0.059 0.000 1.001 73 I CA -0.867 60.473 61.300 0.067 0.000 1.129 73 I CB 2.033 40.009 38.000 -0.041 0.000 1.308 73 I HN 0.624 nan 8.210 nan 0.000 0.466 74 G N 2.167 111.017 108.800 0.082 0.000 2.736 74 G HA2 0.413 4.373 3.960 -0.001 0.000 0.229 74 G HA3 0.413 4.373 3.960 -0.001 0.000 0.229 74 G C -0.987 173.947 174.900 0.057 0.000 1.380 74 G CA -0.278 44.853 45.100 0.052 0.000 1.040 74 G HN 0.874 nan 8.290 nan 0.000 0.568 75 D N -1.428 118.963 120.400 -0.015 0.000 2.414 75 D HA 0.202 4.842 4.640 -0.001 0.000 0.259 75 D C 0.993 177.081 176.300 -0.354 0.000 1.269 75 D CA -0.281 53.657 54.000 -0.104 0.000 1.028 75 D CB 0.320 41.065 40.800 -0.092 0.000 1.093 75 D HN 0.357 nan 8.370 nan 0.000 0.545 76 E N -1.470 118.346 120.200 -0.640 0.000 2.393 76 E HA -0.135 4.214 4.350 -0.001 0.000 0.201 76 E C 1.487 177.756 176.600 -0.551 0.000 1.025 76 E CA 1.670 57.402 56.400 -1.114 0.000 0.856 76 E CB -0.906 28.357 29.700 -0.729 0.000 0.771 76 E HN 0.649 nan 8.360 nan 0.000 0.526 77 T N -2.460 111.921 114.554 -0.288 0.000 3.086 77 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 77 T C 0.813 175.462 174.700 -0.086 0.000 1.074 77 T CA 0.105 62.116 62.100 -0.149 0.000 0.988 77 T CB -0.412 68.397 68.868 -0.098 0.000 0.988 77 T HN 0.217 nan 8.240 nan 0.000 0.530 78 T N -1.927 112.583 114.554 -0.073 0.000 2.902 78 T HA 0.621 4.970 4.350 -0.001 0.000 0.280 78 T C 1.618 176.338 174.700 0.034 0.000 0.992 78 T CA -0.171 61.925 62.100 -0.006 0.000 1.015 78 T CB 1.381 70.260 68.868 0.019 0.000 1.044 78 T HN 0.070 nan 8.240 nan 0.000 0.520 79 G N 0.321 109.133 108.800 0.021 0.000 2.421 79 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 79 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 79 G C 1.586 176.498 174.900 0.020 0.000 1.143 79 G CA 0.986 46.093 45.100 0.013 0.000 0.784 79 G HN 0.952 nan 8.290 nan 0.000 0.541 80 T N -1.525 113.051 114.554 0.036 0.000 2.788 80 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 80 T C 2.116 176.870 174.700 0.091 0.000 1.044 80 T CA 1.284 63.420 62.100 0.060 0.000 1.139 80 T CB -0.529 68.433 68.868 0.157 0.000 0.867 80 T HN 0.301 nan 8.240 nan 0.000 0.454 81 Y N 2.577 122.849 120.300 -0.047 0.000 2.165 81 Y HA -0.093 4.456 4.550 -0.001 0.000 0.286 81 Y C 2.310 178.151 175.900 -0.097 0.000 1.155 81 Y CA 1.506 59.548 58.100 -0.096 0.000 1.164 81 Y CB -0.263 38.160 38.460 -0.062 0.000 0.978 81 Y HN 0.117 nan 8.280 nan 0.000 0.513 82 K N -0.745 119.745 120.400 0.151 0.000 2.211 82 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 82 K C 1.762 178.332 176.600 -0.050 0.000 1.050 82 K CA 0.886 57.207 56.287 0.056 0.000 0.945 82 K CB -0.145 32.408 32.500 0.088 0.000 0.732 82 K HN 0.245 nan 8.250 nan 0.000 0.451 83 L N 1.149 122.337 121.223 -0.058 0.000 2.072 83 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 83 L C 2.396 179.234 176.870 -0.053 0.000 1.079 83 L CA 1.770 56.572 54.840 -0.064 0.000 0.752 83 L CB -1.111 40.865 42.059 -0.139 0.000 0.906 83 L HN 0.171 nan 8.230 nan 0.000 0.436 84 S N -1.500 114.092 115.700 -0.181 0.000 2.500 84 S HA -0.135 4.334 4.470 -0.001 0.000 0.239 84 S C 1.670 176.094 174.600 -0.292 0.000 0.989 84 S CA 0.636 58.537 58.200 -0.499 0.000 0.951 84 S CB -0.292 62.099 63.200 -1.348 0.000 0.759 84 S HN 0.316 nan 8.310 nan 0.000 0.523 85 K N 0.846 121.110 120.400 -0.227 0.000 2.426 85 K HA 0.304 4.623 4.320 -0.001 0.000 0.193 85 K C 0.346 176.917 176.600 -0.049 0.000 1.028 85 K CA -0.055 56.145 56.287 -0.144 0.000 1.047 85 K CB -0.291 32.116 32.500 -0.156 0.000 0.821 85 K HN 0.475 nan 8.250 nan 0.000 0.513 86 L N 2.756 123.963 121.223 -0.027 0.000 2.462 86 L HA 0.006 4.346 4.340 -0.001 0.000 0.272 86 L C 0.860 177.746 176.870 0.026 0.000 1.166 86 L CA 0.212 55.054 54.840 0.004 0.000 0.880 86 L CB 0.292 42.358 42.059 0.012 0.000 1.142 86 L HN -0.019 nan 8.230 nan 0.000 0.473 87 E N 1.842 122.054 120.200 0.020 0.000 2.292 87 E HA 0.280 4.630 4.350 -0.001 0.000 0.258 87 E C -0.315 176.302 176.600 0.027 0.000 1.115 87 E CA -0.533 55.882 56.400 0.025 0.000 0.929 87 E CB 1.103 30.814 29.700 0.017 0.000 1.161 87 E HN 0.447 nan 8.360 nan 0.000 0.453 88 S N -0.244 115.472 115.700 0.026 0.000 2.537 88 S HA 0.328 4.798 4.470 -0.001 0.000 0.286 88 S C 1.085 175.696 174.600 0.018 0.000 1.299 88 S CA 0.691 58.906 58.200 0.025 0.000 1.067 88 S CB 0.423 63.636 63.200 0.021 0.000 0.864 88 S HN 0.750 nan 8.310 nan 0.000 0.494 89 G N 1.687 110.498 108.800 0.018 0.000 2.254 89 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.225 89 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.225 89 G C 0.276 175.183 174.900 0.011 0.000 1.003 89 G CA -0.124 44.983 45.100 0.013 0.000 0.622 89 G HN 1.225 nan 8.290 nan 0.000 0.507 90 A N 0.802 123.629 122.820 0.013 0.000 2.520 90 A HA 0.517 4.836 4.320 -0.001 0.000 0.235 90 A C 0.522 178.111 177.584 0.008 0.000 1.065 90 A CA 0.641 52.684 52.037 0.009 0.000 0.764 90 A CB 0.311 19.317 19.000 0.010 0.000 1.002 90 A HN 0.256 nan 8.150 nan 0.000 0.502 91 K N 1.111 121.512 120.400 0.002 0.000 2.156 91 K HA 0.513 4.832 4.320 -0.001 0.000 0.271 91 K C -1.102 175.495 176.600 -0.005 0.000 0.995 91 K CA -0.442 55.845 56.287 -0.000 0.000 0.890 91 K CB 1.677 34.175 32.500 -0.003 0.000 1.073 91 K HN 0.341 nan 8.250 nan 0.000 0.454 92 V N 2.627 122.537 119.914 -0.006 0.000 2.378 92 V HA 0.060 4.180 4.120 -0.001 0.000 0.288 92 V C -0.092 175.992 176.094 -0.017 0.000 1.016 92 V CA -1.043 61.248 62.300 -0.015 0.000 0.840 92 V CB 1.563 33.377 31.823 -0.015 0.000 0.994 92 V HN 0.621 nan 8.190 nan 0.000 0.431 93 D N 4.478 124.865 120.400 -0.021 0.000 2.349 93 D HA 0.187 4.826 4.640 -0.001 0.000 0.266 93 D C -0.425 175.862 176.300 -0.021 0.000 1.293 93 D CA 0.523 54.511 54.000 -0.020 0.000 0.926 93 D CB 1.112 41.898 40.800 -0.023 0.000 1.090 93 D HN 0.273 nan 8.370 nan 0.000 0.502 94 V N 4.916 124.821 119.914 -0.015 0.000 2.715 94 V HA 0.465 4.584 4.120 -0.001 0.000 0.310 94 V C 0.348 176.439 176.094 -0.006 0.000 1.054 94 V CA -0.847 61.448 62.300 -0.007 0.000 0.928 94 V CB 2.087 33.905 31.823 -0.010 0.000 1.007 94 V HN 0.514 nan 8.190 nan 0.000 0.437 95 M N 2.504 122.114 119.600 0.015 0.000 2.321 95 M HA 0.768 5.248 4.480 -0.001 0.000 0.315 95 M C 0.107 176.368 176.300 -0.066 0.000 1.052 95 M CA -0.044 55.254 55.300 -0.002 0.000 0.936 95 M CB 2.035 34.673 32.600 0.063 0.000 1.639 95 M HN 1.031 nan 8.290 nan 0.000 0.433 96 G N 3.533 112.259 108.800 -0.123 0.000 2.369 96 G HA2 0.156 4.115 3.960 -0.001 0.000 0.293 96 G HA3 0.156 4.115 3.960 -0.001 0.000 0.293 96 G C -3.571 171.223 174.900 -0.175 0.000 1.301 96 G CA -1.159 43.819 45.100 -0.203 0.000 0.913 96 G HN 0.362 nan 8.290 nan 0.000 0.540 97 P HA 0.545 nan 4.420 nan 0.000 0.269 97 P C -0.337 176.762 177.300 -0.335 0.000 1.209 97 P CA -0.039 62.906 63.100 -0.260 0.000 0.776 97 P CB 0.604 32.158 31.700 -0.243 0.000 0.876 98 L N 1.615 122.525 121.223 -0.521 0.000 2.371 98 L HA 0.809 5.148 4.340 -0.001 0.000 0.262 98 L C 0.589 177.146 176.870 -0.522 0.000 1.006 98 L CA -0.627 53.823 54.840 -0.650 0.000 0.818 98 L CB 1.978 43.354 42.059 -1.138 0.000 1.354 98 L HN 0.681 nan 8.230 nan 0.000 0.415 99 G N 1.533 110.170 108.800 -0.270 0.000 2.712 99 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.683 99 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.683 99 G C -1.128 173.710 174.900 -0.102 0.000 1.320 99 G CA -0.769 44.279 45.100 -0.087 0.000 0.847 99 G HN 0.696 nan 8.290 nan 0.000 0.553 100 N N 0.522 119.152 118.700 -0.116 0.000 2.420 100 N HA 0.566 5.306 4.740 -0.001 0.000 0.249 100 N C 0.939 176.348 175.510 -0.168 0.000 1.033 100 N CA 0.921 53.888 53.050 -0.137 0.000 0.944 100 N CB 0.850 39.230 38.487 -0.177 0.000 1.113 100 N HN 0.981 nan 8.380 nan 0.000 0.502 101 G N 1.501 110.232 108.800 -0.115 0.000 2.508 101 G HA2 0.239 4.199 3.960 -0.001 0.000 0.278 101 G HA3 0.239 4.199 3.960 -0.001 0.000 0.278 101 G C -0.514 174.309 174.900 -0.129 0.000 1.389 101 G CA -0.391 44.638 45.100 -0.119 0.000 1.050 101 G HN 0.420 nan 8.290 nan 0.000 0.522 102 F N 0.220 120.166 119.950 -0.006 0.000 2.412 102 F HA 0.367 4.893 4.527 -0.001 0.000 0.348 102 F C -1.718 174.025 175.800 -0.094 0.000 1.102 102 F CA -1.844 56.127 58.000 -0.047 0.000 1.196 102 F CB 1.747 40.720 39.000 -0.044 0.000 1.144 102 F HN 0.028 nan 8.300 nan 0.000 0.541 103 P HA 0.110 nan 4.420 nan 0.000 0.274 103 P C 0.466 177.764 177.300 -0.004 0.000 1.470 103 P CA -0.021 63.069 63.100 -0.017 0.000 1.001 103 P CB 0.717 32.373 31.700 -0.073 0.000 1.332 104 V N 1.315 121.226 119.914 -0.005 0.000 2.922 104 V HA 0.239 4.359 4.120 -0.001 0.000 0.242 104 V C 1.515 177.606 176.094 -0.006 0.000 1.094 104 V CA 1.060 63.334 62.300 -0.043 0.000 1.106 104 V CB -1.230 30.538 31.823 -0.092 0.000 0.799 104 V HN 0.264 nan 8.190 nan 0.000 0.474 105 A N 1.718 124.542 122.820 0.008 0.000 2.324 105 A HA 0.271 4.591 4.320 -0.001 0.000 0.240 105 A C 0.965 178.566 177.584 0.028 0.000 1.347 105 A CA 0.708 52.754 52.037 0.015 0.000 1.036 105 A CB -1.131 17.878 19.000 0.016 0.000 0.917 105 A HN 0.917 nan 8.150 nan 0.000 0.519 106 E N -1.923 118.302 120.200 0.041 0.000 3.029 106 E HA 0.513 4.862 4.350 -0.001 0.000 0.196 106 E C -0.432 176.212 176.600 0.072 0.000 0.973 106 E CA -0.241 56.194 56.400 0.058 0.000 1.242 106 E CB 0.473 30.216 29.700 0.072 0.000 1.056 106 E HN 0.095 nan 8.360 nan 0.000 0.469 107 V N 0.800 120.751 119.914 0.061 0.000 3.147 107 V HA 0.378 4.498 4.120 -0.001 0.000 0.299 107 V C -0.188 175.935 176.094 0.048 0.000 1.302 107 V CA -0.269 62.073 62.300 0.069 0.000 1.015 107 V CB 2.309 34.197 31.823 0.109 0.000 1.086 107 V HN 0.509 nan 8.190 nan 0.000 0.437 108 T N 1.663 116.247 114.554 0.049 0.000 2.649 108 T HA 0.059 4.408 4.350 -0.001 0.000 0.337 108 T C 0.978 175.695 174.700 0.027 0.000 1.070 108 T CA 0.473 62.594 62.100 0.036 0.000 1.052 108 T CB 0.477 69.369 68.868 0.040 0.000 0.994 108 T HN 1.370 nan 8.240 nan 0.000 0.544 109 S N -1.717 113.995 115.700 0.019 0.000 2.572 109 S HA 0.182 4.651 4.470 -0.001 0.000 0.228 109 S C 1.248 175.855 174.600 0.012 0.000 0.963 109 S CA 0.013 58.219 58.200 0.010 0.000 0.939 109 S CB -0.416 62.786 63.200 0.004 0.000 0.804 109 S HN 1.010 nan 8.310 nan 0.000 0.480 110 T N -2.694 111.874 114.554 0.022 0.000 3.043 110 T HA 0.283 4.633 4.350 -0.001 0.000 0.272 110 T C -0.249 174.473 174.700 0.036 0.000 0.990 110 T CA -0.382 61.733 62.100 0.025 0.000 0.897 110 T CB 0.143 69.026 68.868 0.026 0.000 1.111 110 T HN 0.062 nan 8.240 nan 0.000 0.529 111 D N 2.032 122.459 120.400 0.046 0.000 2.294 111 D HA 0.362 5.002 4.640 -0.001 0.000 0.250 111 D C -0.238 176.102 176.300 0.066 0.000 1.058 111 D CA -0.397 53.643 54.000 0.068 0.000 0.950 111 D CB 1.388 42.240 40.800 0.087 0.000 1.158 111 D HN 0.238 nan 8.370 nan 0.000 0.453 112 K N 1.462 121.924 120.400 0.104 0.000 2.285 112 K HA 0.413 4.732 4.320 -0.001 0.000 0.286 112 K C -0.216 176.480 176.600 0.160 0.000 1.072 112 K CA -0.229 56.121 56.287 0.106 0.000 0.913 112 K CB 1.078 33.734 32.500 0.261 0.000 1.067 112 K HN 0.264 nan 8.250 nan 0.000 0.479 113 I N 4.348 124.973 120.570 0.093 0.000 2.354 113 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 113 I C -0.434 175.771 176.117 0.148 0.000 0.989 113 I CA -0.810 60.581 61.300 0.151 0.000 1.188 113 I CB 1.217 39.284 38.000 0.112 0.000 1.342 113 I HN 0.405 nan 8.210 nan 0.000 0.457 114 L N 7.636 128.987 121.223 0.213 0.000 2.313 114 L HA 0.607 4.946 4.340 -0.001 0.000 0.283 114 L C -0.951 176.000 176.870 0.135 0.000 1.013 114 L CA -0.599 54.352 54.840 0.184 0.000 0.816 114 L CB 1.523 43.690 42.059 0.181 0.000 1.236 114 L HN 0.545 nan 8.230 nan 0.000 0.419 115 I N 6.075 126.696 120.570 0.085 0.000 2.418 115 I HA 0.424 4.593 4.170 -0.001 0.000 0.287 115 I C -0.590 175.531 176.117 0.007 0.000 1.008 115 I CA -0.418 60.916 61.300 0.057 0.000 1.104 115 I CB 2.048 40.061 38.000 0.021 0.000 1.264 115 I HN 0.460 nan 8.210 nan 0.000 0.438 116 I N 4.982 125.555 120.570 0.006 0.000 2.509 116 I HA 0.736 4.905 4.170 -0.001 0.000 0.293 116 I C 0.236 176.339 176.117 -0.024 0.000 1.020 116 I CA -0.434 60.852 61.300 -0.023 0.000 1.088 116 I CB 2.214 40.207 38.000 -0.012 0.000 1.267 116 I HN 0.650 nan 8.210 nan 0.000 0.430 117 G N 2.848 111.596 108.800 -0.086 0.000 2.695 117 G HA2 0.780 4.740 3.960 -0.001 0.000 0.290 117 G HA3 0.780 4.740 3.960 -0.001 0.000 0.290 117 G C -1.433 173.353 174.900 -0.190 0.000 1.410 117 G CA -0.862 44.183 45.100 -0.091 0.000 0.844 117 G HN 0.842 nan 8.290 nan 0.000 0.478 118 G N -1.335 107.360 108.800 -0.175 0.000 2.753 118 G HA2 0.727 4.687 3.960 -0.001 0.000 0.295 118 G HA3 0.727 4.687 3.960 -0.001 0.000 0.295 118 G C 0.501 175.294 174.900 -0.179 0.000 1.437 118 G CA 0.820 45.762 45.100 -0.263 0.000 1.094 118 G HN 2.056 nan 8.290 nan 0.000 0.540 119 G N 1.610 110.252 108.800 -0.263 0.000 2.614 119 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.303 119 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.303 119 G C 1.514 176.500 174.900 0.144 0.000 1.270 119 G CA 1.331 46.474 45.100 0.072 0.000 0.988 119 G HN 1.904 nan 8.290 nan 0.000 0.551 120 I N -0.155 120.503 120.570 0.147 0.000 3.241 120 I HA 0.286 4.455 4.170 -0.001 0.000 0.280 120 I C 2.090 178.292 176.117 0.141 0.000 1.320 120 I CA 1.592 62.985 61.300 0.155 0.000 1.413 120 I CB -0.761 37.325 38.000 0.144 0.000 1.060 120 I HN 0.539 nan 8.210 nan 0.000 0.500 121 G N 0.792 109.657 108.800 0.108 0.000 2.777 121 G HA2 0.055 4.015 3.960 -0.001 0.000 0.211 121 G HA3 0.055 4.015 3.960 -0.001 0.000 0.211 121 G C 1.439 176.423 174.900 0.139 0.000 1.149 121 G CA 0.250 45.420 45.100 0.116 0.000 0.785 121 G HN 0.302 nan 8.290 nan 0.000 0.536 122 V N 1.669 121.658 119.914 0.124 0.000 2.307 122 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 122 V C 0.368 176.638 176.094 0.294 0.000 1.045 122 V CA 1.944 64.340 62.300 0.160 0.000 1.024 122 V CB -0.615 31.282 31.823 0.123 0.000 0.651 122 V HN 0.221 nan 8.190 nan 0.000 0.449 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C -1.265 176.209 177.300 0.291 0.000 1.157 123 P CA 2.161 65.432 63.100 0.285 0.000 0.880 123 P CB -1.332 30.510 31.700 0.237 0.000 0.791 124 P HA -0.116 nan 4.420 nan 0.000 0.220 124 P C 1.494 178.959 177.300 0.275 0.000 1.148 124 P CA 1.305 64.579 63.100 0.291 0.000 0.803 124 P CB -0.504 31.397 31.700 0.334 0.000 0.782 125 L N -2.211 119.189 121.223 0.295 0.000 2.353 125 L HA -0.158 4.182 4.340 -0.001 0.000 0.220 125 L C 2.797 179.835 176.870 0.280 0.000 1.133 125 L CA 1.043 56.027 54.840 0.240 0.000 0.798 125 L CB -1.065 41.164 42.059 0.283 0.000 0.922 125 L HN -0.047 nan 8.230 nan 0.000 0.445 126 Y N 1.586 121.925 120.300 0.066 0.000 2.109 126 Y HA -0.281 4.269 4.550 -0.001 0.000 0.285 126 Y C 2.568 178.263 175.900 -0.342 0.000 1.131 126 Y CA 1.962 59.817 58.100 -0.407 0.000 1.121 126 Y CB -0.337 37.861 38.460 -0.437 0.000 0.987 126 Y HN 0.136 nan 8.280 nan 0.000 0.495 127 E N 0.524 120.460 120.200 -0.440 0.000 2.160 127 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 127 E C 2.345 178.670 176.600 -0.458 0.000 0.991 127 E CA 1.268 57.292 56.400 -0.626 0.000 0.810 127 E CB -0.734 28.631 29.700 -0.557 0.000 0.742 127 E HN 0.614 nan 8.360 nan 0.000 0.466 128 L N -0.474 120.574 121.223 -0.291 0.000 2.012 128 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 128 L C 2.202 178.868 176.870 -0.340 0.000 1.073 128 L CA 1.669 56.308 54.840 -0.334 0.000 0.748 128 L CB -0.568 41.210 42.059 -0.468 0.000 0.891 128 L HN 0.328 nan 8.230 nan 0.000 0.431 129 A N -0.031 122.626 122.820 -0.270 0.000 1.898 129 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 129 A C 2.154 179.579 177.584 -0.265 0.000 1.181 129 A CA 1.586 53.503 52.037 -0.200 0.000 0.620 129 A CB -0.339 18.632 19.000 -0.049 0.000 0.819 129 A HN 0.426 nan 8.150 nan 0.000 0.442 130 K N -0.891 119.259 120.400 -0.417 0.000 2.280 130 K HA -0.167 4.153 4.320 -0.001 0.000 0.202 130 K C 2.181 178.589 176.600 -0.319 0.000 1.047 130 K CA 1.473 57.507 56.287 -0.422 0.000 0.942 130 K CB -0.055 32.051 32.500 -0.656 0.000 0.739 130 K HN 0.451 nan 8.250 nan 0.000 0.457 131 Q N 0.772 120.386 119.800 -0.309 0.000 2.123 131 Q HA 0.088 4.428 4.340 -0.001 0.000 0.196 131 Q C 1.768 177.665 176.000 -0.173 0.000 0.958 131 Q CA 0.918 56.587 55.803 -0.223 0.000 0.841 131 Q CB 0.176 28.790 28.738 -0.206 0.000 0.915 131 Q HN 0.224 nan 8.270 nan 0.000 0.455 132 L N 0.256 121.362 121.223 -0.195 0.000 2.291 132 L HA -0.077 4.263 4.340 -0.001 0.000 0.214 132 L C 2.255 179.058 176.870 -0.112 0.000 1.120 132 L CA 0.850 55.597 54.840 -0.155 0.000 0.799 132 L CB -0.280 41.666 42.059 -0.188 0.000 0.925 132 L HN 0.339 nan 8.230 nan 0.000 0.446 133 E N 0.832 120.959 120.200 -0.121 0.000 2.047 133 E HA -0.271 4.078 4.350 -0.001 0.000 0.191 133 E C 2.073 178.627 176.600 -0.077 0.000 0.987 133 E CA 1.060 57.404 56.400 -0.093 0.000 0.799 133 E CB 0.117 29.754 29.700 -0.105 0.000 0.752 133 E HN 0.292 nan 8.360 nan 0.000 0.449 134 K N -0.095 120.253 120.400 -0.087 0.000 2.360 134 K HA -0.121 4.199 4.320 -0.001 0.000 0.201 134 K C 1.512 178.083 176.600 -0.048 0.000 1.046 134 K CA 1.428 57.676 56.287 -0.066 0.000 0.940 134 K CB 0.145 32.602 32.500 -0.071 0.000 0.748 134 K HN 0.041 nan 8.250 nan 0.000 0.465 135 T N -1.937 112.587 114.554 -0.050 0.000 3.401 135 T HA 0.242 4.591 4.350 -0.001 0.000 0.225 135 T C 1.262 175.945 174.700 -0.029 0.000 0.961 135 T CA 0.691 62.770 62.100 -0.035 0.000 1.429 135 T CB 0.370 69.218 68.868 -0.033 0.000 1.213 135 T HN 0.420 nan 8.240 nan 0.000 0.440 136 G N -0.700 108.082 108.800 -0.030 0.000 4.309 136 G HA2 0.064 4.024 3.960 -0.001 0.000 0.201 136 G HA3 0.064 4.024 3.960 -0.001 0.000 0.201 136 G C 0.427 175.314 174.900 -0.022 0.000 1.024 136 G CA -0.029 45.057 45.100 -0.024 0.000 1.007 136 G HN 0.598 nan 8.290 nan 0.000 0.348 137 C N 1.726 121.017 119.300 -0.016 0.000 2.641 137 C HA 0.554 5.013 4.460 -0.001 0.000 0.318 137 C C 1.193 176.163 174.990 -0.032 0.000 1.490 137 C CA -0.286 58.722 59.018 -0.017 0.000 2.260 137 C CB 0.417 28.156 27.740 -0.002 0.000 2.103 137 C HN 0.618 nan 8.230 nan 0.000 0.641 138 Q N 0.775 120.547 119.800 -0.046 0.000 2.342 138 Q HA 0.124 4.463 4.340 -0.001 0.000 0.330 138 Q C -0.746 175.198 176.000 -0.093 0.000 1.117 138 Q CA 1.182 56.930 55.803 -0.091 0.000 1.010 138 Q CB 0.183 28.834 28.738 -0.144 0.000 1.204 138 Q HN 0.534 nan 8.270 nan 0.000 0.400 139 M N 1.566 121.100 119.600 -0.109 0.000 2.322 139 M HA 0.231 4.710 4.480 -0.001 0.000 0.286 139 M C -1.009 175.234 176.300 -0.095 0.000 1.111 139 M CA -0.440 54.813 55.300 -0.078 0.000 0.941 139 M CB 2.681 35.262 32.600 -0.032 0.000 1.671 139 M HN 0.552 nan 8.290 nan 0.000 0.470 140 T N 4.313 118.815 114.554 -0.086 0.000 2.934 140 T HA 0.516 4.865 4.350 -0.001 0.000 0.328 140 T C -0.836 173.869 174.700 0.009 0.000 1.068 140 T CA -0.641 61.425 62.100 -0.056 0.000 1.018 140 T CB 0.179 68.984 68.868 -0.105 0.000 1.009 140 T HN 0.455 nan 8.240 nan 0.000 0.471 141 I N 6.435 127.001 120.570 -0.008 0.000 2.379 141 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 141 I C 0.193 176.266 176.117 -0.074 0.000 1.063 141 I CA -0.667 60.598 61.300 -0.058 0.000 1.351 141 I CB 0.551 38.477 38.000 -0.123 0.000 1.410 141 I HN 0.638 nan 8.210 nan 0.000 0.505 142 L N 7.338 128.523 121.223 -0.064 0.000 2.287 142 L HA 0.437 4.776 4.340 -0.001 0.000 0.280 142 L C -0.096 176.700 176.870 -0.123 0.000 1.055 142 L CA -0.282 54.528 54.840 -0.050 0.000 0.863 142 L CB 0.593 42.657 42.059 0.008 0.000 1.245 142 L HN 0.365 nan 8.230 nan 0.000 0.432 143 L N 2.592 123.719 121.223 -0.161 0.000 2.307 143 L HA 0.669 5.008 4.340 -0.001 0.000 0.282 143 L C 0.580 177.297 176.870 -0.254 0.000 1.051 143 L CA -0.366 54.313 54.840 -0.268 0.000 0.804 143 L CB 1.687 43.593 42.059 -0.255 0.000 1.197 143 L HN 0.560 nan 8.230 nan 0.000 0.431 144 G N 2.252 110.774 108.800 -0.464 0.000 2.542 144 G HA2 0.726 4.686 3.960 -0.001 0.000 0.311 144 G HA3 0.726 4.686 3.960 -0.001 0.000 0.311 144 G C -1.499 173.013 174.900 -0.647 0.000 1.298 144 G CA -0.217 44.672 45.100 -0.351 0.000 0.973 144 G HN 0.295 nan 8.290 nan 0.000 0.487 145 F N -0.007 119.936 119.950 -0.012 0.000 2.626 145 F HA 0.602 5.128 4.527 -0.001 0.000 0.311 145 F C 1.085 176.869 175.800 -0.028 0.000 1.088 145 F CA -0.384 57.609 58.000 -0.011 0.000 0.949 145 F CB 2.212 41.203 39.000 -0.015 0.000 1.322 145 F HN 0.583 nan 8.300 nan 0.000 0.461 146 A N 0.357 123.293 122.820 0.194 0.000 1.930 146 A HA 0.290 4.610 4.320 -0.001 0.000 0.215 146 A C 0.705 178.334 177.584 0.074 0.000 1.176 146 A CA 1.437 53.526 52.037 0.086 0.000 0.632 146 A CB -0.146 18.909 19.000 0.093 0.000 0.819 146 A HN 0.521 nan 8.150 nan 0.000 0.445 147 S N -2.593 113.165 115.700 0.096 0.000 2.565 147 S HA 0.317 4.786 4.470 -0.001 0.000 0.269 147 S C 0.391 174.993 174.600 0.003 0.000 1.153 147 S CA -0.082 58.146 58.200 0.046 0.000 0.835 147 S CB 1.244 64.455 63.200 0.019 0.000 1.122 147 S HN 0.268 nan 8.310 nan 0.000 0.462 148 E N 2.197 122.380 120.200 -0.028 0.000 2.209 148 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 148 E C 1.269 177.761 176.600 -0.179 0.000 0.993 148 E CA 1.300 57.621 56.400 -0.131 0.000 0.819 148 E CB -0.368 29.290 29.700 -0.069 0.000 0.745 148 E HN 0.706 nan 8.360 nan 0.000 0.477 149 N N -0.185 118.451 118.700 -0.106 0.000 2.348 149 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 149 N C 1.418 176.891 175.510 -0.062 0.000 1.019 149 N CA 1.025 54.023 53.050 -0.086 0.000 0.880 149 N CB 0.295 38.731 38.487 -0.085 0.000 0.965 149 N HN 0.054 nan 8.380 nan 0.000 0.437 150 V N 0.397 120.252 119.914 -0.097 0.000 3.643 150 V HA 0.036 4.155 4.120 -0.001 0.000 0.280 150 V C 0.640 176.449 176.094 -0.476 0.000 1.351 150 V CA -0.033 62.203 62.300 -0.107 0.000 1.073 150 V CB 0.188 32.058 31.823 0.078 0.000 0.863 150 V HN 0.137 nan 8.190 nan 0.000 0.436 151 K N 2.621 122.556 120.400 -0.774 0.000 2.453 151 K HA 0.169 4.488 4.320 -0.001 0.000 0.280 151 K C -0.395 175.650 176.600 -0.926 0.000 1.045 151 K CA 0.256 55.646 56.287 -1.495 0.000 1.059 151 K CB 0.120 32.056 32.500 -0.941 0.000 0.901 151 K HN 0.562 nan 8.250 nan 0.000 0.475 152 I N 1.250 121.293 120.570 -0.878 0.000 2.934 152 I HA 0.281 4.451 4.170 -0.001 0.000 0.306 152 I C 0.318 176.421 176.117 -0.025 0.000 1.110 152 I CA -1.233 59.914 61.300 -0.256 0.000 1.019 152 I CB 1.508 39.474 38.000 -0.056 0.000 1.227 152 I HN 0.758 nan 8.210 nan 0.000 0.434 153 L N 0.053 121.262 121.223 -0.023 0.000 4.813 153 L HA -0.268 4.071 4.340 -0.001 0.000 0.434 153 L C 1.795 178.733 176.870 0.114 0.000 1.106 153 L CA 1.372 56.224 54.840 0.021 0.000 0.991 153 L CB -1.448 40.701 42.059 0.150 0.000 2.005 153 L HN 0.975 nan 8.230 nan 0.000 0.817 154 E N 0.902 121.131 120.200 0.049 0.000 2.097 154 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 154 E C 1.671 178.311 176.600 0.066 0.000 1.000 154 E CA 1.927 58.373 56.400 0.075 0.000 0.804 154 E CB 0.112 29.803 29.700 -0.015 0.000 0.740 154 E HN 0.650 nan 8.360 nan 0.000 0.454 155 N N 0.982 119.675 118.700 -0.011 0.000 2.084 155 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 155 N C 1.657 177.147 175.510 -0.034 0.000 1.030 155 N CA 1.631 54.669 53.050 -0.021 0.000 0.849 155 N CB -0.387 38.070 38.487 -0.050 0.000 1.012 155 N HN 0.402 nan 8.380 nan 0.000 0.423 156 E N 0.179 120.299 120.200 -0.135 0.000 2.106 156 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 156 E C 1.783 178.305 176.600 -0.130 0.000 0.984 156 E CA 0.747 57.002 56.400 -0.243 0.000 0.806 156 E CB -0.785 28.471 29.700 -0.740 0.000 0.750 156 E HN 0.340 nan 8.360 nan 0.000 0.458 157 F N 2.746 122.639 119.950 -0.095 0.000 2.113 157 F HA -0.136 4.391 4.527 0.000 0.000 0.297 157 F C 2.869 178.684 175.800 0.025 0.000 1.103 157 F CA 1.762 59.773 58.000 0.019 0.000 1.248 157 F CB -0.435 38.575 39.000 0.017 0.000 0.999 157 F HN 0.058 nan 8.300 nan 0.000 0.475 158 S N -0.949 114.871 115.700 0.199 0.000 2.453 158 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 158 S C 1.532 176.176 174.600 0.072 0.000 1.005 158 S CA 1.067 59.337 58.200 0.116 0.000 0.949 158 S CB -0.968 62.287 63.200 0.091 0.000 0.774 158 S HN 0.492 nan 8.310 nan 0.000 0.510 159 N N 0.501 119.235 118.700 0.056 0.000 2.515 159 N HA 0.188 4.928 4.740 -0.001 0.000 0.191 159 N C -0.625 174.903 175.510 0.030 0.000 1.182 159 N CA -0.073 52.995 53.050 0.030 0.000 0.879 159 N CB -0.065 38.429 38.487 0.013 0.000 0.984 159 N HN 0.450 nan 8.380 nan 0.000 0.453 160 L N 1.354 122.606 121.223 0.048 0.000 2.307 160 L HA 0.318 4.658 4.340 -0.001 0.000 0.282 160 L C 0.294 177.175 176.870 0.019 0.000 1.051 160 L CA -0.673 54.185 54.840 0.030 0.000 0.804 160 L CB 1.565 43.653 42.059 0.048 0.000 1.197 160 L HN -0.096 nan 8.230 nan 0.000 0.431 161 K N 2.224 122.623 120.400 -0.002 0.000 2.138 161 K HA 0.100 4.419 4.320 -0.001 0.000 0.251 161 K C 0.578 177.172 176.600 -0.010 0.000 1.015 161 K CA -0.300 55.983 56.287 -0.007 0.000 0.917 161 K CB 0.258 32.749 32.500 -0.015 0.000 1.021 161 K HN 0.833 nan 8.250 nan 0.000 0.485 162 N N -1.438 117.253 118.700 -0.014 0.000 2.701 162 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 162 N C -1.109 174.387 175.510 -0.023 0.000 1.046 162 N CA 0.341 53.377 53.050 -0.023 0.000 0.733 162 N CB -1.655 36.814 38.487 -0.029 0.000 0.973 162 N HN 0.112 nan 8.380 nan 0.000 0.541 163 V N 0.567 120.478 119.914 -0.005 0.000 2.487 163 V HA 0.438 4.557 4.120 -0.001 0.000 0.298 163 V C 0.278 176.378 176.094 0.010 0.000 1.028 163 V CA -0.409 61.898 62.300 0.013 0.000 0.860 163 V CB 2.089 33.950 31.823 0.062 0.000 0.991 163 V HN 0.300 nan 8.190 nan 0.000 0.427 164 T N 6.275 120.824 114.554 -0.009 0.000 2.779 164 T HA 0.676 5.026 4.350 -0.001 0.000 0.280 164 T C -0.820 173.885 174.700 0.008 0.000 0.987 164 T CA -0.294 61.800 62.100 -0.009 0.000 0.966 164 T CB 1.388 70.230 68.868 -0.044 0.000 0.933 164 T HN 0.413 nan 8.240 nan 0.000 0.442 165 L N 3.281 124.518 121.223 0.023 0.000 2.386 165 L HA 0.825 5.165 4.340 -0.001 0.000 0.271 165 L C -1.281 175.606 176.870 0.027 0.000 0.993 165 L CA -0.588 54.264 54.840 0.021 0.000 0.819 165 L CB 1.592 43.678 42.059 0.045 0.000 1.294 165 L HN 0.373 nan 8.230 nan 0.000 0.414 166 K N 4.691 125.103 120.400 0.020 0.000 2.427 166 K HA 0.729 5.048 4.320 -0.001 0.000 0.252 166 K C -1.512 175.116 176.600 0.046 0.000 0.931 166 K CA -0.209 56.100 56.287 0.036 0.000 0.793 166 K CB 1.996 34.518 32.500 0.036 0.000 1.211 166 K HN 0.453 nan 8.250 nan 0.000 0.426 167 I N 2.045 122.670 120.570 0.093 0.000 2.406 167 I HA 0.596 4.765 4.170 -0.001 0.000 0.290 167 I C -0.478 175.722 176.117 0.138 0.000 0.999 167 I CA -0.496 60.898 61.300 0.157 0.000 1.124 167 I CB 1.945 40.140 38.000 0.325 0.000 1.289 167 I HN 0.659 nan 8.210 nan 0.000 0.441 168 A N 3.807 126.691 122.820 0.108 0.000 2.337 168 A HA 0.962 5.282 4.320 -0.001 0.000 0.331 168 A C -0.458 177.186 177.584 0.101 0.000 1.137 168 A CA -0.458 51.624 52.037 0.074 0.000 0.807 168 A CB 1.058 20.075 19.000 0.028 0.000 1.250 168 A HN 0.693 nan 8.150 nan 0.000 0.468 169 T N -0.377 114.216 114.554 0.065 0.000 3.011 169 T HA 0.402 4.752 4.350 -0.001 0.000 0.303 169 T C -0.424 174.259 174.700 -0.029 0.000 0.997 169 T CA -0.696 61.441 62.100 0.062 0.000 1.007 169 T CB 1.354 70.296 68.868 0.124 0.000 1.017 169 T HN 0.446 nan 8.240 nan 0.000 0.443 170 D N 2.227 122.562 120.400 -0.107 0.000 2.212 170 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 170 D C 1.143 177.404 176.300 -0.065 0.000 1.004 170 D CA 1.537 55.424 54.000 -0.189 0.000 0.864 170 D CB 0.173 40.853 40.800 -0.200 0.000 1.027 170 D HN 0.632 nan 8.370 nan 0.000 0.455 171 D N -0.556 119.831 120.400 -0.023 0.000 2.844 171 D HA 0.083 4.723 4.640 -0.001 0.000 0.271 171 D C 1.143 177.450 176.300 0.012 0.000 1.386 171 D CA 0.425 54.426 54.000 0.001 0.000 1.053 171 D CB -0.594 40.210 40.800 0.008 0.000 1.107 171 D HN 0.110 nan 8.370 nan 0.000 0.395 172 G N 1.938 110.748 108.800 0.017 0.000 2.576 172 G HA2 0.137 4.097 3.960 -0.001 0.000 0.291 172 G HA3 0.137 4.097 3.960 -0.001 0.000 0.291 172 G C 0.100 175.030 174.900 0.050 0.000 0.782 172 G CA 0.137 45.250 45.100 0.022 0.000 1.886 172 G HN -0.029 nan 8.290 nan 0.000 0.493 173 S N 0.778 116.506 115.700 0.048 0.000 2.562 173 S HA 0.249 4.718 4.470 -0.001 0.000 0.281 173 S C 0.228 174.901 174.600 0.122 0.000 1.333 173 S CA -0.089 58.151 58.200 0.066 0.000 1.052 173 S CB 1.333 64.550 63.200 0.028 0.000 0.884 173 S HN 0.733 nan 8.310 nan 0.000 0.506 174 Y N 1.581 121.881 120.300 0.001 0.000 3.006 174 Y HA 0.410 4.959 4.550 -0.001 0.000 0.236 174 Y C 0.879 176.782 175.900 0.006 0.000 1.088 174 Y CA 0.570 58.669 58.100 -0.002 0.000 1.307 174 Y CB -0.325 38.130 38.460 -0.008 0.000 1.445 174 Y HN 0.730 nan 8.280 nan 0.000 0.433 175 G N 0.106 108.856 108.800 -0.084 0.000 3.099 175 G HA2 0.323 4.282 3.960 -0.001 0.000 0.151 175 G HA3 0.323 4.282 3.960 -0.001 0.000 0.151 175 G C -0.849 174.020 174.900 -0.051 0.000 1.265 175 G CA -0.290 44.717 45.100 -0.154 0.000 0.981 175 G HN 0.002 nan 8.290 nan 0.000 0.601 176 T N 1.974 116.519 114.554 -0.015 0.000 2.792 176 T HA 0.225 4.574 4.350 -0.001 0.000 0.286 176 T C 0.096 174.805 174.700 0.015 0.000 0.970 176 T CA 0.274 62.374 62.100 -0.001 0.000 1.187 176 T CB 0.257 69.134 68.868 0.014 0.000 0.915 176 T HN 0.256 nan 8.240 nan 0.000 0.529 177 K N 2.635 123.039 120.400 0.008 0.000 2.414 177 K HA 0.524 4.843 4.320 -0.001 0.000 0.272 177 K C 1.106 177.714 176.600 0.013 0.000 0.993 177 K CA 0.395 56.688 56.287 0.010 0.000 0.964 177 K CB 0.185 32.690 32.500 0.008 0.000 0.925 177 K HN 0.947 nan 8.250 nan 0.000 0.487 178 G N 0.683 109.475 108.800 -0.015 0.000 2.409 178 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.421 178 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.421 178 G C -1.444 173.403 174.900 -0.089 0.000 1.259 178 G CA -0.929 44.166 45.100 -0.007 0.000 1.011 178 G HN 0.679 nan 8.290 nan 0.000 0.497 179 H N -1.094 117.991 119.070 0.025 0.000 2.496 179 H HA 0.510 5.065 4.556 -0.001 0.000 0.342 179 H C 1.766 177.103 175.328 0.015 0.000 1.170 179 H CA 0.002 56.061 56.048 0.019 0.000 1.274 179 H CB 1.551 31.323 29.762 0.017 0.000 1.538 179 H HN 0.405 nan 8.280 nan 0.000 0.542 180 V N 1.544 121.529 119.914 0.119 0.000 2.546 180 V HA -0.247 3.872 4.120 -0.001 0.000 0.254 180 V C 2.367 178.512 176.094 0.086 0.000 1.076 180 V CA 2.270 64.611 62.300 0.068 0.000 1.087 180 V CB -1.112 30.727 31.823 0.028 0.000 0.674 180 V HN 1.076 nan 8.190 nan 0.000 0.470 181 G N -0.294 108.568 108.800 0.103 0.000 2.469 181 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 181 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 181 G C 1.592 176.531 174.900 0.066 0.000 1.150 181 G CA 1.309 46.455 45.100 0.077 0.000 0.763 181 G HN 0.471 nan 8.290 nan 0.000 0.561 182 M N -0.096 119.549 119.600 0.076 0.000 2.159 182 M HA 0.048 4.528 4.480 -0.001 0.000 0.263 182 M C 2.476 178.808 176.300 0.054 0.000 1.063 182 M CA 1.053 56.388 55.300 0.059 0.000 1.110 182 M CB -0.337 32.303 32.600 0.067 0.000 1.374 182 M HN 0.152 nan 8.290 nan 0.000 0.411 183 L N -0.851 120.409 121.223 0.063 0.000 2.201 183 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 183 L C 2.477 179.394 176.870 0.079 0.000 1.105 183 L CA 0.806 55.685 54.840 0.065 0.000 0.775 183 L CB -0.514 41.582 42.059 0.062 0.000 0.913 183 L HN 0.387 nan 8.230 nan 0.000 0.440 184 M N -0.460 119.191 119.600 0.084 0.000 2.175 184 M HA -0.180 4.300 4.480 -0.001 0.000 0.264 184 M C 2.153 178.481 176.300 0.046 0.000 1.063 184 M CA 1.262 56.625 55.300 0.106 0.000 1.119 184 M CB -0.480 32.204 32.600 0.141 0.000 1.377 184 M HN 0.323 nan 8.290 nan 0.000 0.415 185 N N 0.904 119.617 118.700 0.023 0.000 2.137 185 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 185 N C 1.275 176.781 175.510 -0.007 0.000 1.017 185 N CA 1.639 54.685 53.050 -0.007 0.000 0.859 185 N CB 0.014 38.501 38.487 -0.000 0.000 1.002 185 N HN 0.509 nan 8.380 nan 0.000 0.428 186 E N 0.971 121.183 120.200 0.020 0.000 2.016 186 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 186 E C 0.907 177.525 176.600 0.030 0.000 0.985 186 E CA 0.411 56.828 56.400 0.029 0.000 0.802 186 E CB -0.356 29.375 29.700 0.052 0.000 0.762 186 E HN 0.512 nan 8.360 nan 0.000 0.448 187 I N 2.119 122.721 120.570 0.053 0.000 3.388 187 I HA -0.153 4.016 4.170 -0.001 0.000 0.298 187 I C 0.666 176.684 176.117 -0.166 0.000 1.238 187 I CA 0.113 61.431 61.300 0.030 0.000 1.376 187 I CB 0.024 38.044 38.000 0.034 0.000 1.470 187 I HN -0.006 nan 8.210 nan 0.000 0.547 188 D N 7.239 127.630 120.400 -0.015 0.000 2.123 188 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 188 D C 0.896 177.147 176.300 -0.081 0.000 0.976 188 D CA 0.611 54.593 54.000 -0.029 0.000 0.831 188 D CB -0.033 40.807 40.800 0.067 0.000 0.974 188 D HN 0.592 nan 8.370 nan 0.000 0.469 189 F N 1.048 121.022 119.950 0.040 0.000 2.629 189 F HA 0.224 4.751 4.527 -0.000 0.000 0.377 189 F C 0.315 176.148 175.800 0.056 0.000 1.101 189 F CA -0.764 57.262 58.000 0.043 0.000 1.301 189 F CB -0.070 38.957 39.000 0.044 0.000 1.062 189 F HN -0.271 nan 8.300 nan 0.000 0.583 190 E N 3.709 123.951 120.200 0.070 0.000 1.932 190 E HA 0.233 4.582 4.350 -0.001 0.000 0.275 190 E C -0.443 176.238 176.600 0.135 0.000 1.159 190 E CA -0.309 56.104 56.400 0.021 0.000 0.905 190 E CB 0.441 30.168 29.700 0.045 0.000 1.059 190 E HN 0.690 nan 8.360 nan 0.000 0.400 191 V N 3.488 123.457 119.914 0.092 0.000 2.963 191 V HA -0.016 4.104 4.120 -0.001 0.000 0.306 191 V C 0.620 176.808 176.094 0.157 0.000 1.077 191 V CA 0.705 63.153 62.300 0.246 0.000 1.124 191 V CB 1.594 33.562 31.823 0.241 0.000 0.987 191 V HN 0.775 nan 8.190 nan 0.000 0.487 192 D N 2.813 123.307 120.400 0.157 0.000 2.422 192 D HA 0.428 5.067 4.640 -0.001 0.000 0.218 192 D C 0.141 176.492 176.300 0.085 0.000 1.047 192 D CA 0.883 54.947 54.000 0.108 0.000 0.885 192 D CB 0.495 41.359 40.800 0.107 0.000 1.035 192 D HN 0.857 nan 8.370 nan 0.000 0.502 193 A N 0.435 123.318 122.820 0.104 0.000 2.422 193 A HA 0.653 4.973 4.320 -0.001 0.000 0.302 193 A C -1.774 175.813 177.584 0.005 0.000 1.041 193 A CA -0.593 51.472 52.037 0.046 0.000 0.708 193 A CB 1.184 20.282 19.000 0.163 0.000 1.257 193 A HN 0.187 nan 8.150 nan 0.000 0.414 194 L N 1.934 123.053 121.223 -0.173 0.000 2.381 194 L HA 0.744 5.083 4.340 -0.001 0.000 0.274 194 L C -1.908 174.847 176.870 -0.191 0.000 0.988 194 L CA -0.628 54.119 54.840 -0.154 0.000 0.824 194 L CB 1.553 43.415 42.059 -0.329 0.000 1.263 194 L HN 0.768 nan 8.230 nan 0.000 0.410 195 Y N 2.284 122.615 120.300 0.052 0.000 2.393 195 Y HA 0.693 5.243 4.550 -0.001 0.000 0.341 195 Y C 0.136 176.066 175.900 0.050 0.000 0.988 195 Y CA -0.543 57.604 58.100 0.079 0.000 1.078 195 Y CB 2.428 40.752 38.460 -0.226 0.000 1.203 195 Y HN 0.484 nan 8.280 nan 0.000 0.453 196 T N 0.467 115.205 114.554 0.308 0.000 2.883 196 T HA 0.624 4.973 4.350 -0.001 0.000 0.296 196 T C -1.510 173.371 174.700 0.302 0.000 1.117 196 T CA -0.874 61.357 62.100 0.219 0.000 1.006 196 T CB 1.877 70.823 68.868 0.129 0.000 1.191 196 T HN 0.744 nan 8.240 nan 0.000 0.508 197 C N 1.100 120.521 119.300 0.202 0.000 3.122 197 C HA 0.715 5.174 4.460 -0.001 0.000 0.415 197 C C 0.180 175.237 174.990 0.111 0.000 1.033 197 C CA 0.604 59.738 59.018 0.193 0.000 1.262 197 C CB -0.060 27.845 27.740 0.276 0.000 1.641 197 C HN 1.487 nan 8.230 nan 0.000 0.540 198 G N 2.707 111.560 108.800 0.088 0.000 2.435 198 G HA2 0.773 4.733 3.960 -0.001 0.000 0.296 198 G HA3 0.773 4.733 3.960 -0.001 0.000 0.296 198 G C -0.441 174.492 174.900 0.055 0.000 1.240 198 G CA 0.206 45.338 45.100 0.053 0.000 0.872 198 G HN 1.772 nan 8.290 nan 0.000 0.480 199 A N 0.298 123.146 122.820 0.046 0.000 2.483 199 A HA 0.565 4.885 4.320 -0.001 0.000 0.238 199 A C -0.913 176.700 177.584 0.048 0.000 1.070 199 A CA 0.055 52.122 52.037 0.049 0.000 0.770 199 A CB 0.082 19.114 19.000 0.053 0.000 1.008 199 A HN 0.308 nan 8.150 nan 0.000 0.497 200 P HA -0.196 nan 4.420 nan 0.000 0.217 200 P C 1.578 178.898 177.300 0.034 0.000 1.148 200 P CA 2.228 65.351 63.100 0.037 0.000 0.828 200 P CB 0.167 31.885 31.700 0.030 0.000 0.783 201 A N -0.766 122.074 122.820 0.033 0.000 1.873 201 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 201 A C 2.203 179.803 177.584 0.027 0.000 1.186 201 A CA 1.626 53.678 52.037 0.024 0.000 0.616 201 A CB -1.459 17.555 19.000 0.023 0.000 0.823 201 A HN 0.110 nan 8.150 nan 0.000 0.442 202 M N -0.260 119.364 119.600 0.040 0.000 2.175 202 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 202 M C 1.862 178.191 176.300 0.049 0.000 1.063 202 M CA 1.540 56.867 55.300 0.045 0.000 1.119 202 M CB -0.445 32.184 32.600 0.048 0.000 1.377 202 M HN 0.433 nan 8.290 nan 0.000 0.415 203 L N 0.106 121.359 121.223 0.051 0.000 2.083 203 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 203 L C 2.522 179.423 176.870 0.051 0.000 1.083 203 L CA 1.386 56.260 54.840 0.058 0.000 0.752 203 L CB -0.773 41.324 42.059 0.063 0.000 0.899 203 L HN 0.339 nan 8.230 nan 0.000 0.433 204 K N 0.505 120.928 120.400 0.039 0.000 2.057 204 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 204 K C 2.181 178.802 176.600 0.035 0.000 1.049 204 K CA 1.310 57.616 56.287 0.030 0.000 0.931 204 K CB -0.100 32.411 32.500 0.018 0.000 0.714 204 K HN 0.233 nan 8.250 nan 0.000 0.440 205 A N 0.543 123.384 122.820 0.035 0.000 1.865 205 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 205 A C 2.264 179.897 177.584 0.082 0.000 1.191 205 A CA 1.856 53.917 52.037 0.040 0.000 0.623 205 A CB -0.844 18.175 19.000 0.032 0.000 0.826 205 A HN 0.165 nan 8.150 nan 0.000 0.444 206 V N -0.093 119.882 119.914 0.103 0.000 2.233 206 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 206 V C 3.100 179.316 176.094 0.203 0.000 1.050 206 V CA 2.133 64.533 62.300 0.167 0.000 1.010 206 V CB -1.383 30.489 31.823 0.082 0.000 0.637 206 V HN 0.636 nan 8.190 nan 0.000 0.444 207 A N -0.289 122.598 122.820 0.112 0.000 1.917 207 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 207 A C 2.325 179.961 177.584 0.088 0.000 1.182 207 A CA 2.494 54.587 52.037 0.092 0.000 0.633 207 A CB -0.571 18.461 19.000 0.053 0.000 0.819 207 A HN 0.568 nan 8.150 nan 0.000 0.448 208 K N -0.646 119.792 120.400 0.064 0.000 2.057 208 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 208 K C 2.039 178.641 176.600 0.003 0.000 1.049 208 K CA 1.539 57.842 56.287 0.026 0.000 0.931 208 K CB -0.078 32.429 32.500 0.013 0.000 0.714 208 K HN 0.218 nan 8.250 nan 0.000 0.440 209 K N -0.104 120.305 120.400 0.016 0.000 2.057 209 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 209 K C 0.961 177.376 176.600 -0.309 0.000 1.050 209 K CA 1.313 57.511 56.287 -0.150 0.000 0.935 209 K CB -0.024 32.370 32.500 -0.177 0.000 0.715 209 K HN 0.266 nan 8.250 nan 0.000 0.439 210 Y N 2.231 122.512 120.300 -0.033 0.000 2.867 210 Y HA 0.023 4.573 4.550 -0.000 0.000 0.351 210 Y C 1.153 177.029 175.900 -0.040 0.000 1.046 210 Y CA -0.916 57.160 58.100 -0.041 0.000 1.520 210 Y CB -0.544 37.891 38.460 -0.042 0.000 1.337 210 Y HN 0.169 nan 8.280 nan 0.000 0.525 211 D N -0.354 120.069 120.400 0.039 0.000 2.242 211 D HA -0.288 4.351 4.640 -0.001 0.000 0.190 211 D C 1.102 177.410 176.300 0.013 0.000 1.012 211 D CA 1.611 55.621 54.000 0.017 0.000 0.875 211 D CB 0.116 40.908 40.800 -0.014 0.000 0.922 211 D HN 0.315 nan 8.370 nan 0.000 0.448 212 Q N -0.269 119.536 119.800 0.008 0.000 2.194 212 Q HA 0.291 4.631 4.340 -0.001 0.000 0.214 212 Q C 0.381 176.384 176.000 0.005 0.000 0.838 212 Q CA -0.404 55.399 55.803 0.001 0.000 0.972 212 Q CB 0.695 29.428 28.738 -0.008 0.000 1.131 212 Q HN 0.424 nan 8.270 nan 0.000 0.498 213 L N 1.970 123.210 121.223 0.029 0.000 2.534 213 L HA -0.051 4.288 4.340 -0.001 0.000 0.271 213 L C 1.651 178.494 176.870 -0.045 0.000 1.178 213 L CA 0.130 54.982 54.840 0.020 0.000 0.907 213 L CB 0.658 42.761 42.059 0.073 0.000 1.164 213 L HN 0.072 nan 8.230 nan 0.000 0.482 214 E N 4.316 124.486 120.200 -0.050 0.000 2.007 214 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 214 E C 0.553 177.039 176.600 -0.190 0.000 0.999 214 E CA 1.387 57.738 56.400 -0.082 0.000 0.811 214 E CB 0.157 29.833 29.700 -0.039 0.000 0.762 214 E HN 0.563 nan 8.360 nan 0.000 0.450 215 R N 0.716 121.102 120.500 -0.190 0.000 3.247 215 R HA 0.110 4.449 4.340 -0.001 0.000 0.212 215 R C -0.569 175.399 176.300 -0.552 0.000 1.604 215 R CA -0.109 55.758 56.100 -0.388 0.000 1.279 215 R CB -0.298 29.974 30.300 -0.045 0.000 1.277 215 R HN -0.062 nan 8.270 nan 0.000 0.669 216 L N 3.001 123.796 121.223 -0.713 0.000 2.372 216 L HA 0.384 4.724 4.340 -0.001 0.000 0.273 216 L C -1.627 174.886 176.870 -0.596 0.000 0.989 216 L CA -0.856 53.699 54.840 -0.476 0.000 0.841 216 L CB 0.706 42.630 42.059 -0.224 0.000 1.225 216 L HN 0.290 nan 8.230 nan 0.000 0.414 217 Y N 5.684 125.913 120.300 -0.118 0.000 2.335 217 Y HA 0.697 5.247 4.550 -0.001 0.000 0.338 217 Y C -0.383 175.628 175.900 0.185 0.000 0.977 217 Y CA -0.746 57.388 58.100 0.057 0.000 1.114 217 Y CB 1.526 40.068 38.460 0.137 0.000 1.182 217 Y HN 0.395 nan 8.280 nan 0.000 0.463 218 I N 1.718 122.469 120.570 0.303 0.000 2.465 218 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 218 I C -0.186 176.062 176.117 0.218 0.000 1.014 218 I CA -0.458 60.998 61.300 0.259 0.000 1.093 218 I CB 2.189 40.301 38.000 0.187 0.000 1.267 218 I HN 0.436 nan 8.210 nan 0.000 0.431 219 S N 6.395 122.211 115.700 0.195 0.000 2.429 219 S HA 0.642 5.112 4.470 -0.001 0.000 0.302 219 S C -0.115 174.552 174.600 0.112 0.000 1.115 219 S CA -0.670 57.569 58.200 0.065 0.000 1.095 219 S CB 0.196 63.427 63.200 0.051 0.000 0.987 219 S HN 0.371 nan 8.310 nan 0.000 0.474 220 M N 3.317 122.995 119.600 0.130 0.000 2.494 220 M HA 0.527 5.006 4.480 -0.001 0.000 0.300 220 M C 0.110 176.440 176.300 0.051 0.000 1.189 220 M CA -0.305 55.075 55.300 0.133 0.000 0.982 220 M CB 0.815 33.560 32.600 0.241 0.000 1.534 220 M HN 0.603 nan 8.290 nan 0.000 0.488 221 E N -0.248 119.970 120.200 0.030 0.000 2.317 221 E HA 0.653 5.003 4.350 -0.001 0.000 0.270 221 E C -1.381 175.207 176.600 -0.019 0.000 0.885 221 E CA -0.437 55.952 56.400 -0.018 0.000 0.760 221 E CB 2.657 32.355 29.700 -0.004 0.000 1.227 221 E HN 0.565 nan 8.360 nan 0.000 0.434 222 S N 0.686 116.357 115.700 -0.048 0.000 2.565 222 S HA 0.351 4.821 4.470 -0.001 0.000 0.269 222 S C -1.481 173.098 174.600 -0.035 0.000 1.153 222 S CA -0.845 57.334 58.200 -0.035 0.000 0.835 222 S CB 1.046 64.226 63.200 -0.034 0.000 1.122 222 S HN 0.294 nan 8.310 nan 0.000 0.462 223 R N 2.330 122.820 120.500 -0.017 0.000 2.316 223 R HA 0.418 4.757 4.340 -0.001 0.000 0.314 223 R C -0.287 176.015 176.300 0.003 0.000 1.069 223 R CA 0.303 56.401 56.100 -0.003 0.000 0.959 223 R CB -0.300 30.001 30.300 0.002 0.000 0.987 223 R HN 0.615 nan 8.270 nan 0.000 0.446 224 M N 0.562 120.176 119.600 0.024 0.000 2.761 224 M HA 0.571 5.050 4.480 -0.001 0.000 0.305 224 M C 0.426 176.787 176.300 0.101 0.000 1.235 224 M CA -0.679 54.654 55.300 0.053 0.000 0.850 224 M CB 2.324 34.960 32.600 0.058 0.000 1.744 224 M HN 0.594 nan 8.290 nan 0.000 0.480 225 A N -0.128 122.767 122.820 0.126 0.000 1.761 225 A HA 0.100 4.420 4.320 -0.001 0.000 0.168 225 A C 1.765 179.478 177.584 0.215 0.000 1.884 225 A CA 0.472 52.591 52.037 0.135 0.000 1.217 225 A CB -1.075 17.971 19.000 0.078 0.000 0.934 225 A HN 1.038 nan 8.150 nan 0.000 0.682 226 C N -0.476 118.910 119.300 0.143 0.000 2.450 226 C HA 0.418 4.877 4.460 -0.001 0.000 0.279 226 C C 2.251 177.317 174.990 0.126 0.000 1.335 226 C CA 0.848 59.945 59.018 0.131 0.000 1.749 226 C CB -0.956 26.827 27.740 0.072 0.000 1.963 226 C HN 2.195 nan 8.230 nan 0.000 0.501 227 G N 1.784 110.610 108.800 0.043 0.000 2.189 227 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.267 227 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.267 227 G C 0.579 175.426 174.900 -0.087 0.000 0.975 227 G CA 1.002 46.016 45.100 -0.143 0.000 0.644 227 G HN 1.366 nan 8.290 nan 0.000 0.537 228 I N -4.254 116.290 120.570 -0.042 0.000 4.227 228 I HA 0.595 4.765 4.170 -0.001 0.000 0.334 228 I C 1.551 177.641 176.117 -0.045 0.000 1.341 228 I CA 0.657 61.927 61.300 -0.051 0.000 1.123 228 I CB 0.699 38.676 38.000 -0.037 0.000 1.097 228 I HN 1.039 nan 8.210 nan 0.000 0.399 229 G N 1.419 110.187 108.800 -0.053 0.000 2.211 229 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.201 229 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.201 229 G C 1.030 175.884 174.900 -0.077 0.000 0.997 229 G CA 0.264 45.300 45.100 -0.106 0.000 0.652 229 G HN 0.585 nan 8.290 nan 0.000 0.500 230 A N 0.344 123.173 122.820 0.015 0.000 1.874 230 A HA 0.184 4.503 4.320 -0.001 0.000 0.214 230 A C 2.818 180.515 177.584 0.189 0.000 1.189 230 A CA 2.657 54.755 52.037 0.101 0.000 0.615 230 A CB -1.181 17.862 19.000 0.072 0.000 0.830 230 A HN 1.742 nan 8.150 nan 0.000 0.443 231 C N -4.497 114.880 119.300 0.128 0.000 2.450 231 C HA 0.092 4.551 4.460 -0.001 0.000 0.279 231 C C 1.379 176.523 174.990 0.258 0.000 1.335 231 C CA 0.844 59.954 59.018 0.154 0.000 1.749 231 C CB -1.432 26.363 27.740 0.091 0.000 1.963 231 C HN 0.803 nan 8.230 nan 0.000 0.501 232 Y N -0.553 119.748 120.300 0.002 0.000 4.569 232 Y HA -0.266 4.283 4.550 -0.001 0.000 0.237 232 Y C 1.763 177.652 175.900 -0.018 0.000 1.090 232 Y CA 0.513 58.605 58.100 -0.014 0.000 2.052 232 Y CB -1.865 36.581 38.460 -0.024 0.000 1.621 232 Y HN 0.533 nan 8.280 nan 0.000 0.682 233 A N -0.189 122.670 122.820 0.066 0.000 1.872 233 A HA -0.163 4.156 4.320 -0.001 0.000 0.214 233 A C 1.913 179.500 177.584 0.005 0.000 1.187 233 A CA 1.273 53.334 52.037 0.039 0.000 0.614 233 A CB -0.992 18.030 19.000 0.038 0.000 0.826 233 A HN 1.066 nan 8.150 nan 0.000 0.442 234 C N -0.344 118.945 119.300 -0.019 0.000 2.379 234 C HA 0.547 5.006 4.460 -0.001 0.000 0.346 234 C C 0.731 175.688 174.990 -0.056 0.000 1.305 234 C CA -1.391 57.606 59.018 -0.034 0.000 1.657 234 C CB -2.549 25.170 27.740 -0.036 0.000 1.739 234 C HN 0.190 nan 8.230 nan 0.000 0.594 235 V N 2.260 122.136 119.914 -0.063 0.000 2.963 235 V HA 0.263 4.382 4.120 -0.001 0.000 0.306 235 V C 0.342 176.346 176.094 -0.151 0.000 1.077 235 V CA 1.106 63.346 62.300 -0.099 0.000 1.124 235 V CB 0.702 32.494 31.823 -0.051 0.000 0.987 235 V HN 0.589 nan 8.190 nan 0.000 0.487 236 E N 0.840 120.916 120.200 -0.207 0.000 2.429 236 E HA 0.403 4.753 4.350 -0.001 0.000 0.276 236 E C -1.354 175.083 176.600 -0.272 0.000 0.953 236 E CA -0.826 55.418 56.400 -0.260 0.000 0.787 236 E CB 2.113 31.634 29.700 -0.300 0.000 1.307 236 E HN 0.754 nan 8.360 nan 0.000 0.458 237 H N 0.663 119.657 119.070 -0.127 0.000 2.620 237 H HA 0.090 4.645 4.556 -0.001 0.000 0.313 237 H C 0.130 175.393 175.328 -0.108 0.000 1.075 237 H CA -0.206 55.786 56.048 -0.093 0.000 1.397 237 H CB 1.032 30.757 29.762 -0.062 0.000 1.446 237 H HN 0.290 nan 8.280 nan 0.000 0.493 238 D N 1.917 122.367 120.400 0.082 0.000 2.356 238 D HA -0.042 4.597 4.640 -0.001 0.000 0.258 238 D C -0.188 176.141 176.300 0.049 0.000 1.279 238 D CA -0.459 53.577 54.000 0.059 0.000 1.016 238 D CB 0.684 41.576 40.800 0.154 0.000 1.107 238 D HN 0.479 nan 8.370 nan 0.000 0.544 239 K N 1.679 122.104 120.400 0.040 0.000 2.075 239 K HA -0.101 4.218 4.320 -0.001 0.000 0.246 239 K C -0.170 176.432 176.600 0.003 0.000 1.293 239 K CA 0.777 57.076 56.287 0.019 0.000 1.342 239 K CB -0.853 31.660 32.500 0.022 0.000 0.820 239 K HN 0.309 nan 8.250 nan 0.000 0.436 240 E N 0.832 121.020 120.200 -0.020 0.000 8.389 240 E HA -0.182 4.168 4.350 -0.001 0.000 0.467 240 E C 0.086 176.603 176.600 -0.138 0.000 0.984 240 E CA 0.279 56.635 56.400 -0.073 0.000 1.717 240 E CB -0.054 29.611 29.700 -0.058 0.000 0.997 240 E HN 0.571 nan 8.360 nan 0.000 0.263 241 D N 1.827 122.040 120.400 -0.311 0.000 2.192 241 D HA -0.249 4.390 4.640 -0.001 0.000 0.189 241 D C 1.392 177.567 176.300 -0.209 0.000 1.007 241 D CA 2.363 56.033 54.000 -0.551 0.000 0.859 241 D CB -0.155 40.394 40.800 -0.418 0.000 0.936 241 D HN 0.516 nan 8.370 nan 0.000 0.447 242 E N 0.706 120.848 120.200 -0.098 0.000 2.204 242 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 242 E C 1.509 178.127 176.600 0.031 0.000 0.990 242 E CA 0.828 57.215 56.400 -0.021 0.000 0.821 242 E CB -0.054 29.636 29.700 -0.017 0.000 0.750 242 E HN 0.358 nan 8.360 nan 0.000 0.477 243 S N 0.297 116.024 115.700 0.045 0.000 2.562 243 S HA -0.071 4.399 4.470 -0.001 0.000 0.256 243 S C 0.540 175.234 174.600 0.157 0.000 1.248 243 S CA -0.728 57.531 58.200 0.097 0.000 0.988 243 S CB 0.202 63.461 63.200 0.097 0.000 1.035 243 S HN 0.270 nan 8.310 nan 0.000 0.548 244 H N 0.310 119.418 119.070 0.062 0.000 2.822 244 H HA 0.397 4.952 4.556 -0.001 0.000 0.373 244 H C -0.062 175.317 175.328 0.085 0.000 1.223 244 H CA 0.242 56.334 56.048 0.073 0.000 1.436 244 H CB 0.422 30.221 29.762 0.063 0.000 1.439 244 H HN 0.827 nan 8.280 nan 0.000 0.618 245 A N 4.895 127.459 122.820 -0.427 0.000 2.304 245 A HA 0.467 4.787 4.320 -0.001 0.000 0.323 245 A C -0.578 176.757 177.584 -0.415 0.000 1.195 245 A CA -0.753 51.111 52.037 -0.287 0.000 0.826 245 A CB 0.594 19.515 19.000 -0.133 0.000 1.184 245 A HN 0.643 nan 8.150 nan 0.000 0.496 246 L N 2.325 123.428 121.223 -0.199 0.000 2.295 246 L HA 0.389 4.728 4.340 -0.001 0.000 0.285 246 L C 0.110 176.932 176.870 -0.080 0.000 1.035 246 L CA -0.378 54.409 54.840 -0.088 0.000 0.806 246 L CB 1.508 43.482 42.059 -0.143 0.000 1.214 246 L HN 0.662 nan 8.230 nan 0.000 0.426 247 K N 2.230 122.620 120.400 -0.017 0.000 2.234 247 K HA 0.213 4.533 4.320 -0.001 0.000 0.277 247 K C 0.778 177.467 176.600 0.149 0.000 1.038 247 K CA -0.476 55.780 56.287 -0.052 0.000 0.888 247 K CB 2.136 34.510 32.500 -0.210 0.000 1.091 247 K HN 0.379 nan 8.250 nan 0.000 0.467 248 V N 1.802 121.812 119.914 0.160 0.000 2.594 248 V HA -0.286 3.834 4.120 -0.001 0.000 0.253 248 V C 2.154 178.303 176.094 0.092 0.000 1.069 248 V CA 1.822 64.270 62.300 0.247 0.000 1.082 248 V CB -0.762 31.143 31.823 0.138 0.000 0.680 248 V HN 0.988 nan 8.190 nan 0.000 0.469 249 C N -1.215 118.118 119.300 0.056 0.000 2.495 249 C HA 0.078 4.538 4.460 -0.001 0.000 0.275 249 C C 2.189 177.241 174.990 0.102 0.000 1.392 249 C CA 0.761 59.859 59.018 0.133 0.000 1.766 249 C CB -0.449 27.350 27.740 0.099 0.000 1.933 249 C HN 0.686 nan 8.230 nan 0.000 0.519 250 E N 0.526 120.741 120.200 0.024 0.000 2.378 250 E HA -0.016 4.334 4.350 -0.001 0.000 0.200 250 E C 1.254 177.841 176.600 -0.021 0.000 0.882 250 E CA 0.271 56.663 56.400 -0.014 0.000 1.061 250 E CB 0.141 29.820 29.700 -0.035 0.000 1.049 250 E HN 0.377 nan 8.360 nan 0.000 0.494 251 D N 0.658 121.074 120.400 0.027 0.000 2.149 251 D HA -0.012 4.627 4.640 -0.001 0.000 0.201 251 D C 0.945 177.099 176.300 -0.243 0.000 0.972 251 D CA 1.162 55.194 54.000 0.053 0.000 0.835 251 D CB -0.095 40.893 40.800 0.312 0.000 0.966 251 D HN 0.217 nan 8.370 nan 0.000 0.476 252 G N 0.151 108.725 108.800 -0.376 0.000 2.940 252 G HA2 0.262 4.221 3.960 -0.001 0.000 0.164 252 G HA3 0.262 4.221 3.960 -0.001 0.000 0.164 252 G C -1.837 172.885 174.900 -0.296 0.000 1.326 252 G CA -0.640 43.951 45.100 -0.848 0.000 1.020 252 G HN -0.138 nan 8.290 nan 0.000 0.586 253 P HA -0.054 nan 4.420 nan 0.000 0.217 253 P C 0.746 177.796 177.300 -0.416 0.000 1.148 253 P CA 0.591 63.555 63.100 -0.227 0.000 0.828 253 P CB 0.152 31.783 31.700 -0.115 0.000 0.783 254 V N -0.406 119.184 119.914 -0.540 0.000 2.465 254 V HA 0.364 4.484 4.120 -0.001 0.000 0.279 254 V C -0.648 175.101 176.094 -0.575 0.000 1.045 254 V CA -0.410 61.615 62.300 -0.458 0.000 0.938 254 V CB -0.196 31.329 31.823 -0.496 0.000 0.986 254 V HN -0.204 nan 8.190 nan 0.000 0.467 255 F N 5.065 125.049 119.950 0.056 0.000 2.598 255 F HA 0.598 5.124 4.527 -0.001 0.000 0.327 255 F C -0.030 175.815 175.800 0.074 0.000 1.057 255 F CA -0.866 57.174 58.000 0.066 0.000 0.957 255 F CB 1.654 40.678 39.000 0.039 0.000 1.278 255 F HN 0.412 nan 8.300 nan 0.000 0.484 256 L N 1.061 122.426 121.223 0.237 0.000 2.468 256 L HA 0.669 5.008 4.340 -0.001 0.000 0.254 256 L C 0.837 177.727 176.870 0.033 0.000 1.171 256 L CA 0.049 54.918 54.840 0.048 0.000 0.809 256 L CB 0.488 42.564 42.059 0.029 0.000 1.155 256 L HN 0.739 nan 8.230 nan 0.000 0.473 257 G N 1.745 110.509 108.800 -0.061 0.000 2.863 257 G HA2 0.121 4.080 3.960 -0.001 0.000 0.225 257 G HA3 0.121 4.080 3.960 -0.001 0.000 0.225 257 G C -0.019 174.882 174.900 0.001 0.000 1.152 257 G CA 0.609 45.688 45.100 -0.035 0.000 0.857 257 G HN 1.063 nan 8.290 nan 0.000 0.527 258 K N -1.080 119.324 120.400 0.006 0.000 1.129 258 K HA -0.241 4.079 4.320 -0.001 0.000 0.768 258 K C 1.203 177.809 176.600 0.010 0.000 1.987 258 K CA 1.593 57.886 56.287 0.009 0.000 1.235 258 K CB -1.128 31.373 32.500 0.002 0.000 2.286 258 K HN 0.686 nan 8.250 nan 0.000 0.408 259 Q N 0.071 119.873 119.800 0.002 0.000 2.591 259 Q HA 0.288 4.627 4.340 -0.001 0.000 0.219 259 Q C -0.612 175.372 176.000 -0.027 0.000 0.981 259 Q CA 1.383 57.183 55.803 -0.005 0.000 0.945 259 Q CB -0.276 28.459 28.738 -0.004 0.000 0.985 259 Q HN 0.345 nan 8.270 nan 0.000 0.542 260 L N -1.240 119.964 121.223 -0.030 0.000 5.680 260 L HA 0.039 4.379 4.340 -0.001 0.000 0.235 260 L C -1.585 175.261 176.870 -0.040 0.000 1.230 260 L CA 0.290 55.084 54.840 -0.077 0.000 0.737 260 L CB -0.345 41.600 42.059 -0.190 0.000 1.441 260 L HN -0.006 nan 8.230 nan 0.000 0.218 261 S N 2.901 118.605 115.700 0.007 0.000 2.541 261 S HA 0.836 5.305 4.470 -0.001 0.000 0.271 261 S C -0.875 173.827 174.600 0.170 0.000 1.133 261 S CA -0.675 57.562 58.200 0.061 0.000 0.876 261 S CB 2.481 65.710 63.200 0.048 0.000 1.105 261 S HN 0.616 nan 8.310 nan 0.000 0.470 262 L N 0.000 121.345 121.223 0.204 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 262 L CA 0.000 55.033 54.840 0.322 0.000 0.813 262 L CB 0.000 42.237 42.059 0.296 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502