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 2d2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 R N 1.138 121.665 120.500 0.045 0.000 2.782 2 R HA 0.355 4.695 4.340 -0.000 0.000 0.258 2 R C 0.882 177.189 176.300 0.010 0.000 1.055 2 R CA -0.489 55.559 56.100 -0.086 0.000 1.065 2 R CB 0.767 30.835 30.300 -0.387 0.000 1.172 2 R HN 0.229 nan 8.270 nan 0.000 0.510 3 Q N 0.526 120.332 119.800 0.010 0.000 2.425 3 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 3 Q C -0.137 175.885 176.000 0.037 0.000 0.933 3 Q CA 0.553 56.387 55.803 0.051 0.000 0.939 3 Q CB 0.341 29.124 28.738 0.074 0.000 1.044 3 Q HN 0.281 nan 8.270 nan 0.000 0.513 4 L N 0.774 122.009 121.223 0.019 0.000 2.482 4 L HA 0.462 4.802 4.340 -0.000 0.000 0.263 4 L C -2.121 174.769 176.870 0.033 0.000 0.957 4 L CA -1.049 53.742 54.840 -0.082 0.000 0.836 4 L CB 2.468 44.437 42.059 -0.150 0.000 1.324 4 L HN 0.117 nan 8.230 nan 0.000 0.406 5 L N 5.485 126.678 121.223 -0.050 0.000 2.318 5 L HA 0.615 4.955 4.340 -0.000 0.000 0.277 5 L C -1.721 175.112 176.870 -0.061 0.000 1.008 5 L CA -0.391 54.474 54.840 0.042 0.000 0.846 5 L CB 1.266 43.321 42.059 -0.006 0.000 1.220 5 L HN 0.674 nan 8.230 nan 0.000 0.423 6 L N 6.781 128.012 121.223 0.013 0.000 2.265 6 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 6 L C -0.902 175.984 176.870 0.027 0.000 1.033 6 L CA 0.091 54.922 54.840 -0.016 0.000 0.814 6 L CB 0.714 42.752 42.059 -0.035 0.000 1.203 6 L HN 0.559 nan 8.230 nan 0.000 0.423 7 I N 4.282 124.861 120.570 0.015 0.000 2.436 7 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 7 I C -0.254 175.912 176.117 0.082 0.000 1.010 7 I CA -0.351 60.957 61.300 0.013 0.000 1.098 7 I CB 1.859 39.827 38.000 -0.053 0.000 1.266 7 I HN 0.647 nan 8.210 nan 0.000 0.434 8 S N 4.064 119.857 115.700 0.156 0.000 2.541 8 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 8 S C -1.262 173.448 174.600 0.184 0.000 1.133 8 S CA -0.711 57.624 58.200 0.225 0.000 0.876 8 S CB 2.007 65.494 63.200 0.478 0.000 1.105 8 S HN 0.634 nan 8.310 nan 0.000 0.470 9 D N 1.392 121.875 120.400 0.139 0.000 2.377 9 D HA 0.388 5.027 4.640 -0.000 0.000 0.245 9 D C 1.024 177.379 176.300 0.092 0.000 1.196 9 D CA -0.293 53.762 54.000 0.091 0.000 0.962 9 D CB 0.752 41.596 40.800 0.072 0.000 1.127 9 D HN 0.527 nan 8.370 nan 0.000 0.471 10 L N -0.055 121.180 121.223 0.020 0.000 2.471 10 L HA 0.132 4.471 4.340 -0.000 0.000 0.186 10 L C 0.389 177.300 176.870 0.069 0.000 1.191 10 L CA -0.136 54.692 54.840 -0.020 0.000 0.835 10 L CB -0.219 41.742 42.059 -0.164 0.000 1.092 10 L HN 0.281 nan 8.230 nan 0.000 0.495 11 D N 2.072 122.500 120.400 0.048 0.000 2.434 11 D HA 0.004 4.644 4.640 -0.000 0.000 0.252 11 D C 0.113 176.456 176.300 0.073 0.000 1.185 11 D CA 0.574 54.614 54.000 0.067 0.000 0.886 11 D CB 0.302 41.133 40.800 0.051 0.000 1.148 11 D HN 0.321 nan 8.370 nan 0.000 0.483 12 N N 0.525 119.291 118.700 0.110 0.000 2.828 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 12 N C 0.409 175.874 175.510 -0.075 0.000 1.044 12 N CA 1.251 54.328 53.050 0.046 0.000 0.851 12 N CB -0.837 37.634 38.487 -0.027 0.000 1.136 12 N HN 0.390 nan 8.380 nan 0.000 0.572 13 T N -1.936 112.652 114.554 0.056 0.000 3.393 13 T HA 0.022 4.372 4.350 -0.000 0.000 0.231 13 T C 0.989 175.773 174.700 0.140 0.000 0.983 13 T CA 0.281 62.421 62.100 0.066 0.000 1.272 13 T CB -0.103 68.830 68.868 0.109 0.000 1.214 13 T HN 0.345 nan 8.240 nan 0.000 0.368 14 W N 2.673 123.976 121.300 0.004 0.000 2.443 14 W HA 0.255 4.915 4.660 -0.000 0.000 0.296 14 W C 0.079 176.600 176.519 0.003 0.000 1.202 14 W CA 0.661 58.002 57.345 -0.007 0.000 1.312 14 W CB -0.129 29.274 29.460 -0.096 0.000 1.120 14 W HN -0.039 nan 8.180 nan 0.000 0.536 15 V N 0.259 120.341 119.914 0.280 0.000 2.973 15 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 15 V C 1.040 177.259 176.094 0.207 0.000 1.066 15 V CA 0.662 63.074 62.300 0.188 0.000 1.021 15 V CB 0.915 32.813 31.823 0.124 0.000 1.076 15 V HN 0.335 nan 8.190 nan 0.000 0.462 16 G N 1.732 110.589 108.800 0.094 0.000 2.699 16 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.198 16 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.198 16 G C -0.066 174.608 174.900 -0.376 0.000 1.033 16 G CA 0.193 45.299 45.100 0.009 0.000 0.728 16 G HN 0.683 nan 8.290 nan 0.000 0.484 17 D N 0.871 121.028 120.400 -0.406 0.000 2.446 17 D HA 0.531 5.170 4.640 -0.000 0.000 0.251 17 D C 1.328 177.505 176.300 -0.206 0.000 1.137 17 D CA -0.558 53.214 54.000 -0.380 0.000 0.890 17 D CB 1.573 42.133 40.800 -0.400 0.000 1.071 17 D HN 0.064 nan 8.370 nan 0.000 0.528 18 Q N 2.365 122.076 119.800 -0.147 0.000 2.077 18 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 18 Q C 1.745 177.665 176.000 -0.134 0.000 0.989 18 Q CA 1.899 57.641 55.803 -0.102 0.000 0.853 18 Q CB -0.056 28.643 28.738 -0.064 0.000 0.907 18 Q HN 0.674 nan 8.270 nan 0.000 0.418 19 Q N -1.277 118.436 119.800 -0.144 0.000 2.096 19 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 19 Q C 1.822 177.574 176.000 -0.414 0.000 0.982 19 Q CA 1.630 57.336 55.803 -0.163 0.000 0.850 19 Q CB -0.262 28.426 28.738 -0.083 0.000 0.901 19 Q HN 0.466 nan 8.270 nan 0.000 0.422 20 A N 0.980 123.507 122.820 -0.488 0.000 1.930 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 20 A C 2.035 179.200 177.584 -0.698 0.000 1.175 20 A CA 1.148 52.654 52.037 -0.885 0.000 0.627 20 A CB -0.760 18.045 19.000 -0.325 0.000 0.815 20 A HN 0.555 nan 8.150 nan 0.000 0.443 21 L N -0.408 120.596 121.223 -0.365 0.000 2.017 21 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 21 L C 2.423 179.197 176.870 -0.160 0.000 1.073 21 L CA 2.215 56.909 54.840 -0.243 0.000 0.745 21 L CB -0.386 41.629 42.059 -0.074 0.000 0.894 21 L HN 0.500 nan 8.230 nan 0.000 0.432 22 E N -0.744 119.369 120.200 -0.145 0.000 2.051 22 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 22 E C 1.937 178.547 176.600 0.017 0.000 0.991 22 E CA 1.574 57.952 56.400 -0.037 0.000 0.799 22 E CB -0.332 29.355 29.700 -0.021 0.000 0.748 22 E HN 0.791 nan 8.360 nan 0.000 0.449 23 H N -0.014 119.060 119.070 0.006 0.000 2.524 23 H HA -0.002 4.554 4.556 -0.000 0.000 0.282 23 H C 2.205 177.548 175.328 0.025 0.000 1.016 23 H CA 0.358 56.416 56.048 0.017 0.000 1.270 23 H CB 0.048 29.807 29.762 -0.004 0.000 1.394 23 H HN 0.125 nan 8.280 nan 0.000 0.568 24 L N 1.386 122.701 121.223 0.153 0.000 2.095 24 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 24 L C 2.329 179.277 176.870 0.131 0.000 1.080 24 L CA 1.362 56.255 54.840 0.089 0.000 0.759 24 L CB -0.431 41.494 42.059 -0.224 0.000 0.914 24 L HN 0.160 nan 8.230 nan 0.000 0.439 25 Q N -0.810 119.069 119.800 0.132 0.000 2.297 25 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 25 Q C 1.871 177.984 176.000 0.188 0.000 0.962 25 Q CA 0.812 56.749 55.803 0.223 0.000 0.879 25 Q CB 0.076 28.968 28.738 0.257 0.000 0.947 25 Q HN 0.464 nan 8.270 nan 0.000 0.462 26 E N 0.294 120.598 120.200 0.173 0.000 2.028 26 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 26 E C 1.625 178.326 176.600 0.167 0.000 0.984 26 E CA 0.933 57.425 56.400 0.153 0.000 0.800 26 E CB -0.411 29.378 29.700 0.149 0.000 0.758 26 E HN 0.381 nan 8.360 nan 0.000 0.448 27 Y N 1.349 121.696 120.300 0.078 0.000 2.081 27 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 27 Y C 2.152 178.105 175.900 0.089 0.000 1.163 27 Y CA 1.780 59.916 58.100 0.061 0.000 1.135 27 Y CB -0.541 37.938 38.460 0.031 0.000 0.970 27 Y HN -0.023 nan 8.280 nan 0.000 0.498 28 L N -0.321 120.891 121.223 -0.019 0.000 2.131 28 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 28 L C 2.690 179.641 176.870 0.136 0.000 1.092 28 L CA 1.122 55.956 54.840 -0.009 0.000 0.759 28 L CB -1.199 40.947 42.059 0.146 0.000 0.903 28 L HN 0.438 nan 8.230 nan 0.000 0.435 29 G N -0.753 108.116 108.800 0.115 0.000 2.470 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 29 G C 1.009 175.923 174.900 0.023 0.000 1.121 29 G CA 0.584 45.737 45.100 0.087 0.000 0.766 29 G HN 0.292 nan 8.290 nan 0.000 0.553 30 D N -0.162 120.224 120.400 -0.022 0.000 2.340 30 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 30 D C 1.672 177.931 176.300 -0.069 0.000 1.039 30 D CA 0.212 54.185 54.000 -0.045 0.000 0.866 30 D CB 0.201 40.974 40.800 -0.045 0.000 0.913 30 D HN 0.581 nan 8.370 nan 0.000 0.523 31 R N -0.596 119.868 120.500 -0.060 0.000 2.522 31 R HA 0.269 4.609 4.340 -0.000 0.000 0.418 31 R C 0.857 177.141 176.300 -0.026 0.000 0.973 31 R CA -0.484 55.588 56.100 -0.046 0.000 1.096 31 R CB -0.233 30.023 30.300 -0.072 0.000 1.449 31 R HN -0.236 nan 8.270 nan 0.000 0.622 32 R N 1.248 121.686 120.500 -0.102 0.000 2.159 32 R HA -0.027 4.313 4.340 -0.000 0.000 0.237 32 R C 1.722 177.691 176.300 -0.551 0.000 1.131 32 R CA 2.192 58.081 56.100 -0.352 0.000 0.982 32 R CB -0.694 29.464 30.300 -0.237 0.000 0.868 32 R HN 0.505 nan 8.270 nan 0.000 0.453 33 G N -1.406 107.201 108.800 -0.322 0.000 2.813 33 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 33 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 33 G C 0.659 175.372 174.900 -0.313 0.000 1.150 33 G CA 0.163 45.073 45.100 -0.316 0.000 0.785 33 G HN 0.464 nan 8.290 nan 0.000 0.535 34 N N -0.532 118.027 118.700 -0.235 0.000 2.336 34 N HA 0.269 5.009 4.740 -0.000 0.000 0.189 34 N C -0.575 174.921 175.510 -0.024 0.000 1.113 34 N CA -0.247 52.748 53.050 -0.093 0.000 0.858 34 N CB 0.261 38.770 38.487 0.037 0.000 0.970 34 N HN 0.481 nan 8.380 nan 0.000 0.471 35 F N -2.404 117.399 119.950 -0.245 0.000 2.678 35 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 35 F C -1.707 173.916 175.800 -0.295 0.000 1.118 35 F CA -1.637 56.221 58.000 -0.236 0.000 0.959 35 F CB 0.651 39.582 39.000 -0.114 0.000 1.305 35 F HN -0.254 nan 8.300 nan 0.000 0.443 36 Y N 2.399 122.774 120.300 0.126 0.000 2.323 36 Y HA 0.638 5.188 4.550 -0.000 0.000 0.331 36 Y C -0.514 175.499 175.900 0.188 0.000 1.092 36 Y CA -0.900 57.233 58.100 0.053 0.000 1.150 36 Y CB 1.838 40.335 38.460 0.063 0.000 1.200 36 Y HN 0.694 nan 8.280 nan 0.000 0.472 37 L N 3.255 124.608 121.223 0.217 0.000 2.341 37 L HA 0.887 5.227 4.340 -0.000 0.000 0.278 37 L C -0.987 175.761 176.870 -0.203 0.000 1.005 37 L CA -0.689 54.182 54.840 0.052 0.000 0.818 37 L CB 1.277 43.334 42.059 -0.002 0.000 1.259 37 L HN 0.650 nan 8.230 nan 0.000 0.418 38 A N 4.483 127.151 122.820 -0.255 0.000 2.398 38 A HA 0.584 4.904 4.320 -0.000 0.000 0.301 38 A C -1.764 175.646 177.584 -0.289 0.000 1.041 38 A CA -0.391 51.467 52.037 -0.299 0.000 0.711 38 A CB 0.621 19.554 19.000 -0.111 0.000 1.240 38 A HN 0.661 nan 8.150 nan 0.000 0.420 39 Y N 1.443 121.553 120.300 -0.316 0.000 2.341 39 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 39 Y C 0.833 176.685 175.900 -0.081 0.000 0.997 39 Y CA -0.585 57.356 58.100 -0.265 0.000 1.149 39 Y CB 1.795 40.001 38.460 -0.425 0.000 1.171 39 Y HN 0.782 nan 8.280 nan 0.000 0.494 40 A N 3.591 126.483 122.820 0.120 0.000 2.654 40 A HA 0.383 4.702 4.320 -0.000 0.000 0.345 40 A C -0.086 177.552 177.584 0.089 0.000 1.368 40 A CA -0.443 51.642 52.037 0.080 0.000 0.895 40 A CB 0.288 19.297 19.000 0.014 0.000 1.143 40 A HN 0.622 nan 8.150 nan 0.000 0.490 41 T N 0.128 114.759 114.554 0.128 0.000 2.940 41 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 41 T C 1.342 176.109 174.700 0.113 0.000 1.033 41 T CA 0.333 62.498 62.100 0.108 0.000 1.033 41 T CB 1.422 70.357 68.868 0.113 0.000 1.079 41 T HN 0.597 nan 8.240 nan 0.000 0.496 42 G N 1.906 110.761 108.800 0.092 0.000 2.623 42 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 42 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 42 G C 0.737 175.699 174.900 0.104 0.000 1.138 42 G CA -0.063 45.094 45.100 0.095 0.000 0.794 42 G HN 0.663 nan 8.290 nan 0.000 0.535 43 R N 0.964 121.524 120.500 0.100 0.000 2.738 43 R HA 0.331 4.671 4.340 -0.000 0.000 0.268 43 R C 0.858 177.229 176.300 0.119 0.000 1.062 43 R CA 0.152 56.308 56.100 0.093 0.000 1.158 43 R CB 0.561 30.903 30.300 0.070 0.000 1.046 43 R HN 0.311 nan 8.270 nan 0.000 0.493 44 S N 0.405 116.170 115.700 0.108 0.000 2.608 44 S HA -0.055 4.415 4.470 -0.000 0.000 0.261 44 S C 0.966 175.628 174.600 0.103 0.000 1.314 44 S CA -0.564 57.720 58.200 0.141 0.000 0.992 44 S CB 0.342 63.619 63.200 0.129 0.000 0.935 44 S HN 0.697 nan 8.310 nan 0.000 0.564 45 Y N 0.896 121.165 120.300 -0.051 0.000 2.145 45 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 45 Y C 2.575 178.273 175.900 -0.336 0.000 1.145 45 Y CA 2.469 60.361 58.100 -0.346 0.000 1.148 45 Y CB -0.949 37.050 38.460 -0.769 0.000 0.981 45 Y HN 1.009 nan 8.280 nan 0.000 0.507 46 H N -1.195 117.750 119.070 -0.209 0.000 2.353 46 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 46 H C 2.573 177.753 175.328 -0.246 0.000 1.090 46 H CA 1.997 57.896 56.048 -0.248 0.000 1.327 46 H CB -0.403 29.315 29.762 -0.074 0.000 1.383 46 H HN 0.351 nan 8.280 nan 0.000 0.508 47 S N -0.695 115.007 115.700 0.003 0.000 2.383 47 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 47 S C 2.316 176.843 174.600 -0.121 0.000 1.026 47 S CA 0.926 59.118 58.200 -0.014 0.000 0.981 47 S CB -0.616 62.614 63.200 0.049 0.000 0.818 47 S HN 0.626 nan 8.310 nan 0.000 0.472 48 A N 2.214 124.929 122.820 -0.174 0.000 1.873 48 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 48 A C 2.254 179.691 177.584 -0.245 0.000 1.186 48 A CA 1.011 52.976 52.037 -0.120 0.000 0.616 48 A CB -0.578 18.425 19.000 0.004 0.000 0.823 48 A HN 0.421 nan 8.150 nan 0.000 0.442 49 R N -0.388 119.738 120.500 -0.625 0.000 2.105 49 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 49 R C 1.972 178.064 176.300 -0.347 0.000 1.135 49 R CA 1.646 57.375 56.100 -0.619 0.000 0.967 49 R CB -0.592 29.178 30.300 -0.884 0.000 0.861 49 R HN 0.604 nan 8.270 nan 0.000 0.442 50 E N 0.691 120.683 120.200 -0.345 0.000 2.072 50 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 50 E C 1.807 178.338 176.600 -0.116 0.000 0.985 50 E CA 0.594 56.860 56.400 -0.223 0.000 0.801 50 E CB -0.339 29.249 29.700 -0.186 0.000 0.750 50 E HN 0.056 nan 8.360 nan 0.000 0.452 51 L N 1.064 122.232 121.223 -0.091 0.000 2.046 51 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 51 L C 2.376 179.227 176.870 -0.031 0.000 1.077 51 L CA 2.135 56.947 54.840 -0.045 0.000 0.747 51 L CB -0.840 41.197 42.059 -0.036 0.000 0.896 51 L HN 0.265 nan 8.230 nan 0.000 0.432 52 Q N -0.472 119.318 119.800 -0.018 0.000 2.112 52 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 52 Q C 2.108 178.113 176.000 0.009 0.000 0.987 52 Q CA 2.308 58.127 55.803 0.027 0.000 0.858 52 Q CB -0.095 28.717 28.738 0.123 0.000 0.905 52 Q HN 0.551 nan 8.270 nan 0.000 0.420 53 K N -0.197 120.188 120.400 -0.025 0.000 2.097 53 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 53 K C 2.287 178.879 176.600 -0.012 0.000 1.050 53 K CA 1.579 57.852 56.287 -0.023 0.000 0.938 53 K CB -0.023 32.447 32.500 -0.050 0.000 0.718 53 K HN 0.367 nan 8.250 nan 0.000 0.442 54 Q N 0.302 120.092 119.800 -0.016 0.000 2.046 54 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 54 Q C 2.072 178.075 176.000 0.005 0.000 0.975 54 Q CA 1.796 57.594 55.803 -0.007 0.000 0.836 54 Q CB 0.021 28.754 28.738 -0.009 0.000 0.896 54 Q HN 0.313 nan 8.270 nan 0.000 0.428 55 V N -3.833 116.088 119.914 0.012 0.000 3.621 55 V HA 0.457 4.577 4.120 -0.000 0.000 0.285 55 V C 0.775 176.896 176.094 0.044 0.000 1.346 55 V CA 0.329 62.645 62.300 0.026 0.000 1.104 55 V CB -0.035 31.809 31.823 0.035 0.000 0.913 55 V HN 0.397 nan 8.190 nan 0.000 0.432 56 G N 1.472 110.296 108.800 0.041 0.000 2.324 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 56 G C -0.263 174.691 174.900 0.090 0.000 1.079 56 G CA 0.373 45.508 45.100 0.058 0.000 1.026 56 G HN 0.614 nan 8.290 nan 0.000 0.506 57 L N 0.659 121.926 121.223 0.074 0.000 2.410 57 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 57 L C 1.748 178.688 176.870 0.116 0.000 1.152 57 L CA -0.477 54.405 54.840 0.070 0.000 0.855 57 L CB 0.745 42.760 42.059 -0.072 0.000 1.129 57 L HN 0.582 nan 8.230 nan 0.000 0.463 58 M N 0.921 120.618 119.600 0.161 0.000 2.245 58 M HA 0.237 4.717 4.480 -0.000 0.000 0.344 58 M C 0.004 176.325 176.300 0.035 0.000 1.170 58 M CA -0.342 55.033 55.300 0.126 0.000 1.135 58 M CB 0.414 33.128 32.600 0.189 0.000 1.574 58 M HN 0.345 nan 8.290 nan 0.000 0.452 59 E N 4.792 124.997 120.200 0.008 0.000 2.493 59 E HA 0.197 4.547 4.350 -0.000 0.000 0.255 59 E C -2.336 174.114 176.600 -0.250 0.000 0.999 59 E CA -0.882 55.488 56.400 -0.049 0.000 0.934 59 E CB 0.314 30.016 29.700 0.004 0.000 0.940 59 E HN 0.434 nan 8.360 nan 0.000 0.473 60 P HA 0.263 nan 4.420 nan 0.000 0.283 60 P C -0.636 176.362 177.300 -0.503 0.000 1.271 60 P CA -0.387 62.252 63.100 -0.767 0.000 0.841 60 P CB 1.270 32.016 31.700 -1.590 0.000 1.122 61 D N -0.937 119.226 120.400 -0.396 0.000 2.194 61 D HA -0.014 4.626 4.640 -0.000 0.000 0.204 61 D C -0.156 175.696 176.300 -0.746 0.000 0.964 61 D CA 1.753 55.501 54.000 -0.420 0.000 0.846 61 D CB -0.234 40.466 40.800 -0.166 0.000 0.962 61 D HN 0.392 nan 8.370 nan 0.000 0.490 62 Y N -1.961 118.176 120.300 -0.272 0.000 2.553 62 Y HA 0.464 5.014 4.550 -0.000 0.000 0.347 62 Y C -1.302 174.430 175.900 -0.280 0.000 1.019 62 Y CA -1.330 56.657 58.100 -0.188 0.000 1.032 62 Y CB 1.303 39.629 38.460 -0.223 0.000 1.284 62 Y HN -0.206 nan 8.280 nan 0.000 0.466 63 W N 3.555 124.935 121.300 0.132 0.000 2.424 63 W HA 0.657 5.317 4.660 -0.000 0.000 0.318 63 W C -1.343 175.279 176.519 0.171 0.000 1.016 63 W CA -0.546 56.898 57.345 0.165 0.000 1.268 63 W CB 1.192 30.817 29.460 0.275 0.000 1.297 63 W HN 0.190 nan 8.180 nan 0.000 0.428 64 L N 5.168 126.556 121.223 0.274 0.000 2.314 64 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 64 L C 0.798 177.811 176.870 0.238 0.000 1.068 64 L CA -0.388 54.549 54.840 0.162 0.000 0.894 64 L CB -0.191 41.879 42.059 0.019 0.000 1.275 64 L HN 0.412 nan 8.230 nan 0.000 0.432 65 T N -0.766 113.981 114.554 0.322 0.000 2.862 65 T HA 0.593 4.943 4.350 -0.000 0.000 0.276 65 T C 0.939 175.779 174.700 0.233 0.000 0.974 65 T CA -0.044 62.238 62.100 0.302 0.000 0.966 65 T CB 1.798 70.891 68.868 0.376 0.000 1.072 65 T HN 0.655 nan 8.240 nan 0.000 0.538 66 A N -0.059 122.882 122.820 0.202 0.000 2.511 66 A HA -0.000 4.320 4.320 -0.000 0.000 0.297 66 A C 1.032 178.702 177.584 0.143 0.000 1.476 66 A CA 0.421 52.559 52.037 0.168 0.000 0.757 66 A CB -2.537 16.580 19.000 0.195 0.000 1.072 66 A HN 2.181 nan 8.150 nan 0.000 0.413 67 V N -3.290 116.698 119.914 0.123 0.000 4.868 67 V HA -0.168 3.952 4.120 -0.000 0.000 0.274 67 V C 2.295 178.449 176.094 0.101 0.000 0.450 67 V CA 1.972 64.329 62.300 0.095 0.000 0.773 67 V CB -2.352 29.522 31.823 0.085 0.000 0.704 67 V HN 2.736 nan 8.190 nan 0.000 1.326 68 G N -0.157 108.717 108.800 0.123 0.000 2.143 68 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 68 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 68 G C 0.756 175.810 174.900 0.257 0.000 0.981 68 G CA 0.932 46.117 45.100 0.143 0.000 0.665 68 G HN 1.954 nan 8.290 nan 0.000 0.528 69 S N -1.149 114.663 115.700 0.187 0.000 2.496 69 S HA 0.350 4.820 4.470 -0.000 0.000 0.224 69 S C 0.547 175.201 174.600 0.090 0.000 0.996 69 S CA 0.909 59.177 58.200 0.113 0.000 0.927 69 S CB 0.503 63.790 63.200 0.145 0.000 0.774 69 S HN 0.623 nan 8.310 nan 0.000 0.524 70 E N 0.282 120.594 120.200 0.188 0.000 2.292 70 E HA 0.551 4.901 4.350 -0.000 0.000 0.272 70 E C -1.503 175.149 176.600 0.087 0.000 0.881 70 E CA -0.500 55.970 56.400 0.116 0.000 0.754 70 E CB 2.202 32.030 29.700 0.213 0.000 1.201 70 E HN 0.249 nan 8.360 nan 0.000 0.425 71 I N 2.723 123.232 120.570 -0.102 0.000 2.436 71 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 71 I C -1.246 174.742 176.117 -0.214 0.000 1.010 71 I CA -0.851 60.361 61.300 -0.148 0.000 1.098 71 I CB 1.038 38.799 38.000 -0.399 0.000 1.266 71 I HN 0.435 nan 8.210 nan 0.000 0.434 72 Y N 4.873 125.189 120.300 0.026 0.000 2.328 72 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 72 Y C 0.553 176.503 175.900 0.084 0.000 0.966 72 Y CA -0.545 57.580 58.100 0.041 0.000 1.136 72 Y CB 0.831 39.269 38.460 -0.036 0.000 1.170 72 Y HN 0.453 nan 8.280 nan 0.000 0.470 73 H N 3.761 122.950 119.070 0.197 0.000 2.505 73 H HA 0.146 4.702 4.556 -0.000 0.000 0.358 73 H C -1.598 173.761 175.328 0.051 0.000 1.304 73 H CA -1.905 54.226 56.048 0.137 0.000 1.393 73 H CB 1.033 30.865 29.762 0.116 0.000 1.591 73 H HN 0.388 nan 8.280 nan 0.000 0.595 74 P HA -0.120 nan 4.420 nan 0.000 0.215 74 P C 1.275 178.626 177.300 0.086 0.000 1.153 74 P CA 2.131 65.253 63.100 0.036 0.000 0.853 74 P CB 0.073 31.750 31.700 -0.039 0.000 0.788 75 E N -0.103 120.153 120.200 0.093 0.000 2.427 75 E HA 0.326 4.676 4.350 -0.000 0.000 0.196 75 E C 1.058 177.700 176.600 0.071 0.000 1.028 75 E CA 0.934 57.371 56.400 0.063 0.000 0.864 75 E CB -0.779 28.939 29.700 0.028 0.000 0.813 75 E HN 0.394 nan 8.360 nan 0.000 0.514 76 G N -1.322 107.551 108.800 0.120 0.000 2.346 76 G HA2 0.237 4.197 3.960 -0.000 0.000 0.294 76 G HA3 0.237 4.197 3.960 -0.000 0.000 0.294 76 G C -0.869 174.059 174.900 0.046 0.000 1.294 76 G CA -0.465 44.690 45.100 0.092 0.000 0.962 76 G HN 0.857 nan 8.290 nan 0.000 0.508 77 L N 0.876 122.018 121.223 -0.134 0.000 2.514 77 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 77 L C 0.290 177.092 176.870 -0.114 0.000 1.223 77 L CA -0.020 54.581 54.840 -0.399 0.000 0.864 77 L CB 0.692 42.497 42.059 -0.423 0.000 1.118 77 L HN 0.603 nan 8.230 nan 0.000 0.494 78 D N 3.081 123.444 120.400 -0.062 0.000 2.365 78 D HA 0.055 4.695 4.640 -0.000 0.000 0.237 78 D C 0.496 176.816 176.300 0.033 0.000 1.190 78 D CA -0.134 53.930 54.000 0.107 0.000 0.867 78 D CB 1.472 42.438 40.800 0.277 0.000 1.050 78 D HN 0.668 nan 8.370 nan 0.000 0.491 79 Q N 2.666 122.482 119.800 0.027 0.000 2.297 79 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 79 Q C 1.458 177.470 176.000 0.022 0.000 0.962 79 Q CA 1.401 57.210 55.803 0.010 0.000 0.879 79 Q CB -0.187 28.563 28.738 0.020 0.000 0.947 79 Q HN 0.703 nan 8.270 nan 0.000 0.462 80 H N -1.208 117.874 119.070 0.019 0.000 2.326 80 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 80 H C 1.634 176.961 175.328 -0.002 0.000 1.081 80 H CA 2.050 58.115 56.048 0.028 0.000 1.334 80 H CB -0.568 29.243 29.762 0.082 0.000 1.385 80 H HN 0.464 nan 8.280 nan 0.000 0.504 81 W N 1.383 122.470 121.300 -0.355 0.000 2.335 81 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 81 W C 2.291 178.482 176.519 -0.547 0.000 1.213 81 W CA 1.792 58.796 57.345 -0.568 0.000 1.274 81 W CB -0.391 28.757 29.460 -0.520 0.000 1.148 81 W HN 0.432 nan 8.180 nan 0.000 0.498 82 A N 0.766 123.307 122.820 -0.465 0.000 1.877 82 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 82 A C 1.600 178.886 177.584 -0.497 0.000 1.186 82 A CA 2.214 53.787 52.037 -0.774 0.000 0.620 82 A CB -1.151 17.570 19.000 -0.466 0.000 0.822 82 A HN 0.260 nan 8.150 nan 0.000 0.443 83 D N -1.777 118.461 120.400 -0.270 0.000 2.144 83 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 83 D C 1.656 177.805 176.300 -0.251 0.000 0.984 83 D CA 1.483 55.385 54.000 -0.162 0.000 0.834 83 D CB -0.488 40.252 40.800 -0.101 0.000 0.955 83 D HN 0.683 nan 8.370 nan 0.000 0.465 84 Y N 1.267 121.222 120.300 -0.574 0.000 2.145 84 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 84 Y C 2.105 177.630 175.900 -0.626 0.000 1.145 84 Y CA 1.341 59.067 58.100 -0.623 0.000 1.148 84 Y CB -0.168 37.786 38.460 -0.843 0.000 0.981 84 Y HN -0.099 nan 8.280 nan 0.000 0.507 85 L N -0.682 119.995 121.223 -0.910 0.000 2.275 85 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 85 L C 2.273 178.873 176.870 -0.451 0.000 1.119 85 L CA 1.010 55.281 54.840 -0.948 0.000 0.790 85 L CB -0.494 40.765 42.059 -1.334 0.000 0.919 85 L HN 0.162 nan 8.230 nan 0.000 0.443 86 S N -1.110 114.479 115.700 -0.185 0.000 2.489 86 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 86 S C 0.723 175.346 174.600 0.037 0.000 0.995 86 S CA 0.249 58.545 58.200 0.160 0.000 0.934 86 S CB -0.168 63.173 63.200 0.235 0.000 0.771 86 S HN 0.370 nan 8.310 nan 0.000 0.522 87 E N 0.837 120.939 120.200 -0.163 0.000 2.406 87 E HA 0.002 4.352 4.350 -0.000 0.000 0.258 87 E C -0.129 176.378 176.600 -0.156 0.000 1.043 87 E CA 0.185 56.410 56.400 -0.291 0.000 0.929 87 E CB -0.007 29.433 29.700 -0.433 0.000 0.969 87 E HN 0.494 nan 8.360 nan 0.000 0.462 88 H N -0.231 118.864 119.070 0.041 0.000 3.395 88 H HA -0.219 4.337 4.556 -0.000 0.000 0.222 88 H C -0.310 175.094 175.328 0.126 0.000 1.099 88 H CA 0.613 56.692 56.048 0.051 0.000 1.182 88 H CB -1.010 28.762 29.762 0.017 0.000 1.188 88 H HN 0.594 nan 8.280 nan 0.000 0.317 89 W N 2.420 123.740 121.300 0.032 0.000 2.287 89 W HA 0.255 4.915 4.660 -0.000 0.000 0.313 89 W C -0.530 175.992 176.519 0.006 0.000 1.267 89 W CA -0.371 56.985 57.345 0.019 0.000 1.201 89 W CB 0.849 30.332 29.460 0.038 0.000 1.196 89 W HN 0.083 nan 8.180 nan 0.000 0.536 90 Q N 6.409 125.848 119.800 -0.601 0.000 2.788 90 Q HA 0.067 4.407 4.340 -0.000 0.000 0.261 90 Q C 1.241 176.752 176.000 -0.815 0.000 1.029 90 Q CA -0.254 55.227 55.803 -0.536 0.000 0.848 90 Q CB 1.203 29.760 28.738 -0.302 0.000 1.185 90 Q HN 0.691 nan 8.270 nan 0.000 0.482 91 R N 1.227 121.180 120.500 -0.912 0.000 2.094 91 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 91 R C 0.604 176.707 176.300 -0.330 0.000 1.137 91 R CA 2.032 57.751 56.100 -0.635 0.000 0.943 91 R CB 0.408 30.568 30.300 -0.233 0.000 0.850 91 R HN 0.347 nan 8.270 nan 0.000 0.433 92 D N 0.329 120.590 120.400 -0.232 0.000 2.116 92 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 92 D C 1.926 178.148 176.300 -0.131 0.000 0.998 92 D CA 1.510 55.425 54.000 -0.142 0.000 0.836 92 D CB -0.236 40.498 40.800 -0.109 0.000 0.951 92 D HN 0.340 nan 8.370 nan 0.000 0.449 93 I N 0.438 120.909 120.570 -0.166 0.000 2.179 93 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 93 I C 2.458 178.499 176.117 -0.125 0.000 1.088 93 I CA 0.731 61.952 61.300 -0.131 0.000 1.357 93 I CB -0.242 37.675 38.000 -0.138 0.000 1.051 93 I HN -0.003 nan 8.210 nan 0.000 0.409 94 L N 0.115 121.218 121.223 -0.200 0.000 2.012 94 L HA -0.285 4.054 4.340 -0.000 0.000 0.210 94 L C 2.736 179.573 176.870 -0.055 0.000 1.073 94 L CA 1.627 56.373 54.840 -0.157 0.000 0.748 94 L CB -0.750 41.142 42.059 -0.278 0.000 0.891 94 L HN 0.379 nan 8.230 nan 0.000 0.431 95 Q N 0.101 119.880 119.800 -0.035 0.000 2.096 95 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 95 Q C 2.278 178.325 176.000 0.079 0.000 0.982 95 Q CA 1.815 57.665 55.803 0.079 0.000 0.850 95 Q CB -0.074 28.690 28.738 0.044 0.000 0.901 95 Q HN 0.524 nan 8.270 nan 0.000 0.422 96 A N 0.799 123.630 122.820 0.019 0.000 1.908 96 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 96 A C 1.982 179.592 177.584 0.043 0.000 1.181 96 A CA 1.458 53.509 52.037 0.023 0.000 0.627 96 A CB -0.652 18.343 19.000 -0.008 0.000 0.818 96 A HN 0.484 nan 8.150 nan 0.000 0.445 97 I N -0.422 120.170 120.570 0.038 0.000 2.163 97 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 97 I C 3.026 179.244 176.117 0.168 0.000 1.081 97 I CA 1.089 62.443 61.300 0.089 0.000 1.353 97 I CB -0.439 37.602 38.000 0.068 0.000 1.054 97 I HN 0.353 nan 8.210 nan 0.000 0.407 98 A N 0.489 123.325 122.820 0.026 0.000 1.908 98 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 98 A C 1.910 179.444 177.584 -0.085 0.000 1.181 98 A CA 2.218 54.135 52.037 -0.200 0.000 0.627 98 A CB -0.719 17.999 19.000 -0.469 0.000 0.818 98 A HN 0.373 nan 8.150 nan 0.000 0.445 99 D N -0.382 120.069 120.400 0.084 0.000 2.265 99 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 99 D C 1.866 178.240 176.300 0.124 0.000 0.977 99 D CA 1.283 55.383 54.000 0.167 0.000 0.871 99 D CB -0.542 40.356 40.800 0.163 0.000 0.925 99 D HN 0.481 nan 8.370 nan 0.000 0.485 100 G N -0.874 107.999 108.800 0.122 0.000 2.744 100 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 100 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 100 G C 0.238 175.105 174.900 -0.056 0.000 1.143 100 G CA -0.320 44.792 45.100 0.020 0.000 0.788 100 G HN 0.147 nan 8.290 nan 0.000 0.534 101 F N 0.718 120.618 119.950 -0.083 0.000 2.421 101 F HA 0.449 4.976 4.527 -0.000 0.000 0.358 101 F C 1.648 177.419 175.800 -0.048 0.000 1.115 101 F CA -0.076 57.875 58.000 -0.081 0.000 1.160 101 F CB 1.160 40.082 39.000 -0.130 0.000 1.123 101 F HN 0.225 nan 8.300 nan 0.000 0.508 102 E N 2.808 123.043 120.200 0.058 0.000 2.130 102 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 102 E C 2.101 178.753 176.600 0.086 0.000 0.998 102 E CA 1.436 57.869 56.400 0.055 0.000 0.806 102 E CB -0.647 29.062 29.700 0.016 0.000 0.738 102 E HN 0.741 nan 8.360 nan 0.000 0.459 103 A N -0.525 122.360 122.820 0.109 0.000 2.172 103 A HA 0.353 4.673 4.320 -0.000 0.000 0.216 103 A C 1.246 178.888 177.584 0.096 0.000 1.154 103 A CA 0.411 52.505 52.037 0.095 0.000 0.701 103 A CB -0.100 18.953 19.000 0.087 0.000 0.789 103 A HN 0.432 nan 8.150 nan 0.000 0.465 104 L N -0.208 121.076 121.223 0.102 0.000 2.309 104 L HA 0.505 4.845 4.340 -0.000 0.000 0.282 104 L C -0.483 176.502 176.870 0.192 0.000 1.036 104 L CA -0.728 54.170 54.840 0.097 0.000 0.806 104 L CB 1.752 43.748 42.059 -0.105 0.000 1.220 104 L HN -0.043 nan 8.230 nan 0.000 0.429 105 K N 3.554 124.112 120.400 0.263 0.000 2.345 105 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 105 K C -2.563 174.186 176.600 0.248 0.000 0.934 105 K CA -1.814 54.618 56.287 0.242 0.000 0.801 105 K CB 2.020 34.635 32.500 0.192 0.000 1.137 105 K HN 0.084 nan 8.250 nan 0.000 0.424 106 P HA 0.013 nan 4.420 nan 0.000 0.269 106 P C -0.690 176.494 177.300 -0.193 0.000 1.209 106 P CA -0.189 62.798 63.100 -0.189 0.000 0.776 106 P CB 0.602 32.199 31.700 -0.172 0.000 0.876 107 Q N 0.423 120.017 119.800 -0.343 0.000 2.249 107 Q HA 0.288 4.628 4.340 -0.000 0.000 0.226 107 Q C 0.235 176.131 176.000 -0.173 0.000 0.983 107 Q CA -0.572 55.035 55.803 -0.326 0.000 0.930 107 Q CB 0.494 28.991 28.738 -0.401 0.000 1.193 107 Q HN 0.436 nan 8.270 nan 0.000 0.508 108 S N 1.778 117.423 115.700 -0.092 0.000 2.559 108 S HA -0.056 4.414 4.470 -0.000 0.000 0.282 108 S C -1.716 172.841 174.600 -0.071 0.000 1.336 108 S CA -0.825 57.343 58.200 -0.053 0.000 1.037 108 S CB 0.141 63.331 63.200 -0.016 0.000 0.853 108 S HN 0.478 nan 8.310 nan 0.000 0.523 109 P HA -0.047 nan 4.420 nan 0.000 0.216 109 P C 1.022 178.294 177.300 -0.047 0.000 1.150 109 P CA 0.963 64.028 63.100 -0.059 0.000 0.837 109 P CB 0.057 31.728 31.700 -0.047 0.000 0.786 110 L N -0.720 120.481 121.223 -0.037 0.000 2.633 110 L HA -0.091 4.249 4.340 -0.000 0.000 0.235 110 L C 1.685 178.550 176.870 -0.008 0.000 1.163 110 L CA 0.974 55.798 54.840 -0.027 0.000 0.859 110 L CB -0.494 41.545 42.059 -0.033 0.000 0.973 110 L HN 0.010 nan 8.230 nan 0.000 0.451 111 E N -0.763 119.425 120.200 -0.020 0.000 2.476 111 E HA 0.090 4.440 4.350 -0.000 0.000 0.199 111 E C 0.361 176.957 176.600 -0.007 0.000 1.021 111 E CA 0.157 56.553 56.400 -0.006 0.000 0.907 111 E CB 0.408 30.089 29.700 -0.031 0.000 0.974 111 E HN 0.430 nan 8.360 nan 0.000 0.489 112 Q N 1.375 121.160 119.800 -0.025 0.000 2.205 112 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 112 Q C 0.143 176.146 176.000 0.006 0.000 0.948 112 Q CA -0.537 55.253 55.803 -0.022 0.000 0.895 112 Q CB 1.545 30.245 28.738 -0.064 0.000 1.249 112 Q HN 0.077 nan 8.270 nan 0.000 0.458 113 N N -1.657 117.052 118.700 0.015 0.000 3.020 113 N HA 0.344 5.084 4.740 -0.000 0.000 0.248 113 N C -2.733 172.703 175.510 -0.123 0.000 1.480 113 N CA -1.468 51.578 53.050 -0.005 0.000 0.874 113 N CB 0.587 39.149 38.487 0.125 0.000 1.433 113 N HN -0.032 nan 8.380 nan 0.000 0.530 114 P HA -0.059 nan 4.420 nan 0.000 0.218 114 P C -0.131 176.771 177.300 -0.664 0.000 1.146 114 P CA 1.552 64.176 63.100 -0.794 0.000 0.813 114 P CB 0.031 30.723 31.700 -1.679 0.000 0.778 115 W N -0.726 120.571 121.300 -0.004 0.000 2.771 115 W HA 0.387 5.047 4.660 -0.000 0.000 0.412 115 W C 0.309 176.747 176.519 -0.135 0.000 0.965 115 W CA -0.303 56.884 57.345 -0.264 0.000 2.045 115 W CB 0.196 29.362 29.460 -0.490 0.000 1.176 115 W HN -0.054 nan 8.180 nan 0.000 0.634 116 K N 1.661 122.180 120.400 0.199 0.000 2.615 116 K HA 0.411 4.731 4.320 -0.000 0.000 0.249 116 K C -1.292 175.401 176.600 0.153 0.000 0.977 116 K CA -0.345 56.048 56.287 0.178 0.000 0.833 116 K CB 1.211 33.796 32.500 0.141 0.000 1.208 116 K HN -0.054 nan 8.250 nan 0.000 0.443 117 I N 3.251 123.937 120.570 0.193 0.000 2.382 117 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 117 I C -0.561 175.600 176.117 0.072 0.000 1.007 117 I CA -0.714 60.650 61.300 0.106 0.000 1.142 117 I CB 1.862 39.998 38.000 0.226 0.000 1.289 117 I HN 0.447 nan 8.210 nan 0.000 0.453 118 S N 4.858 120.471 115.700 -0.145 0.000 2.537 118 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 118 S C -1.048 173.319 174.600 -0.389 0.000 1.092 118 S CA -0.572 57.566 58.200 -0.104 0.000 1.048 118 S CB 1.575 64.735 63.200 -0.067 0.000 1.053 118 S HN 0.374 nan 8.310 nan 0.000 0.501 119 Y N -0.253 120.005 120.300 -0.070 0.000 2.677 119 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 119 Y C -0.193 175.670 175.900 -0.062 0.000 1.154 119 Y CA -1.044 57.003 58.100 -0.087 0.000 1.070 119 Y CB 1.242 39.690 38.460 -0.019 0.000 1.294 119 Y HN 0.672 nan 8.280 nan 0.000 0.475 120 H N 0.587 119.804 119.070 0.245 0.000 2.489 120 H HA 0.490 5.045 4.556 -0.000 0.000 0.343 120 H C -1.353 174.071 175.328 0.161 0.000 1.086 120 H CA -1.041 55.113 56.048 0.177 0.000 1.198 120 H CB 2.090 31.928 29.762 0.127 0.000 1.490 120 H HN 0.398 nan 8.280 nan 0.000 0.504 121 L N 3.162 124.563 121.223 0.297 0.000 2.305 121 L HA 0.136 4.476 4.340 -0.000 0.000 0.281 121 L C 0.103 177.068 176.870 0.158 0.000 1.085 121 L CA -0.342 54.609 54.840 0.186 0.000 0.813 121 L CB 0.678 42.852 42.059 0.192 0.000 1.157 121 L HN 0.625 nan 8.230 nan 0.000 0.436 122 D N 6.385 126.855 120.400 0.118 0.000 2.487 122 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 122 D C -1.764 174.586 176.300 0.082 0.000 1.154 122 D CA -1.174 52.881 54.000 0.091 0.000 0.876 122 D CB 1.632 42.477 40.800 0.076 0.000 1.161 122 D HN 0.435 nan 8.370 nan 0.000 0.478 123 P HA -0.101 nan 4.420 nan 0.000 0.223 123 P C 0.870 178.202 177.300 0.053 0.000 1.144 123 P CA 0.904 64.038 63.100 0.058 0.000 0.783 123 P CB 0.313 32.035 31.700 0.036 0.000 0.771 124 Q N -1.331 118.498 119.800 0.048 0.000 2.408 124 Q HA 0.214 4.554 4.340 -0.000 0.000 0.205 124 Q C 0.931 176.957 176.000 0.044 0.000 0.919 124 Q CA 0.091 55.918 55.803 0.041 0.000 0.932 124 Q CB 0.058 28.817 28.738 0.034 0.000 1.058 124 Q HN 0.156 nan 8.270 nan 0.000 0.517 125 A N 0.701 123.552 122.820 0.052 0.000 2.332 125 A HA 0.213 4.533 4.320 -0.000 0.000 0.258 125 A C -0.072 177.542 177.584 0.050 0.000 1.087 125 A CA -0.424 51.643 52.037 0.050 0.000 0.802 125 A CB 0.546 19.578 19.000 0.053 0.000 1.042 125 A HN 0.368 nan 8.150 nan 0.000 0.489 126 C N 3.280 122.605 119.300 0.041 0.000 2.482 126 C HA 0.472 4.931 4.460 -0.000 0.000 0.378 126 C C -0.972 174.036 174.990 0.029 0.000 1.284 126 C CA -1.487 57.554 59.018 0.039 0.000 1.826 126 C CB -0.206 27.553 27.740 0.031 0.000 2.473 126 C HN 0.731 nan 8.230 nan 0.000 0.562 127 P HA -0.122 nan 4.420 nan 0.000 0.218 127 P C 1.668 178.946 177.300 -0.038 0.000 1.146 127 P CA 1.710 64.829 63.100 0.032 0.000 0.820 127 P CB 0.021 31.816 31.700 0.159 0.000 0.778 128 T N -0.977 113.577 114.554 0.001 0.000 2.869 128 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 128 T C 1.701 176.386 174.700 -0.026 0.000 1.082 128 T CA 0.985 63.084 62.100 -0.002 0.000 1.123 128 T CB -0.901 67.977 68.868 0.018 0.000 0.856 128 T HN -0.028 nan 8.240 nan 0.000 0.499 129 V N 1.600 121.494 119.914 -0.034 0.000 2.490 129 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 129 V C 2.089 178.102 176.094 -0.136 0.000 1.061 129 V CA 1.341 63.630 62.300 -0.018 0.000 1.064 129 V CB -0.537 31.297 31.823 0.018 0.000 0.670 129 V HN 0.422 nan 8.190 nan 0.000 0.461 130 I N 0.631 121.049 120.570 -0.253 0.000 2.264 130 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 130 I C 2.271 178.262 176.117 -0.211 0.000 1.111 130 I CA 1.748 62.829 61.300 -0.365 0.000 1.382 130 I CB -1.503 36.135 38.000 -0.605 0.000 1.060 130 I HN 0.400 nan 8.210 nan 0.000 0.418 131 D N 0.539 120.873 120.400 -0.110 0.000 2.097 131 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 131 D C 2.238 178.523 176.300 -0.025 0.000 0.984 131 D CA 1.012 54.988 54.000 -0.039 0.000 0.826 131 D CB -0.250 40.551 40.800 0.002 0.000 0.973 131 D HN 0.462 nan 8.370 nan 0.000 0.460 132 Q N 0.066 119.865 119.800 -0.001 0.000 2.084 132 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 132 Q C 2.284 178.315 176.000 0.053 0.000 0.978 132 Q CA 0.688 56.534 55.803 0.072 0.000 0.844 132 Q CB -0.161 28.678 28.738 0.168 0.000 0.898 132 Q HN 0.187 nan 8.270 nan 0.000 0.426 133 L N 0.592 121.726 121.223 -0.149 0.000 1.994 133 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 133 L C 2.144 178.902 176.870 -0.187 0.000 1.071 133 L CA 2.077 56.671 54.840 -0.410 0.000 0.745 133 L CB -0.885 40.720 42.059 -0.757 0.000 0.892 133 L HN 0.114 nan 8.230 nan 0.000 0.431 134 T N -0.473 113.999 114.554 -0.137 0.000 2.635 134 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 134 T C 1.719 176.408 174.700 -0.018 0.000 1.040 134 T CA 1.862 63.926 62.100 -0.061 0.000 1.156 134 T CB -0.377 68.474 68.868 -0.029 0.000 0.863 134 T HN 0.569 nan 8.240 nan 0.000 0.430 135 E N 0.536 120.735 120.200 -0.001 0.000 2.058 135 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 135 E C 2.282 178.896 176.600 0.024 0.000 0.997 135 E CA 1.212 57.624 56.400 0.020 0.000 0.801 135 E CB -0.259 29.459 29.700 0.029 0.000 0.746 135 E HN 0.462 nan 8.360 nan 0.000 0.450 136 M N 0.304 119.928 119.600 0.040 0.000 2.159 136 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 136 M C 2.099 178.416 176.300 0.029 0.000 1.063 136 M CA 1.259 56.594 55.300 0.059 0.000 1.110 136 M CB 0.077 32.766 32.600 0.148 0.000 1.374 136 M HN 0.207 nan 8.290 nan 0.000 0.411 137 L N -0.450 120.775 121.223 0.003 0.000 2.044 137 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 137 L C 2.518 179.387 176.870 -0.002 0.000 1.075 137 L CA 0.822 55.654 54.840 -0.012 0.000 0.747 137 L CB -0.731 41.310 42.059 -0.031 0.000 0.903 137 L HN 0.154 nan 8.230 nan 0.000 0.435 138 K N 0.658 121.063 120.400 0.008 0.000 2.063 138 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 138 K C 1.743 178.348 176.600 0.009 0.000 1.048 138 K CA 1.440 57.737 56.287 0.016 0.000 0.928 138 K CB -0.396 32.117 32.500 0.022 0.000 0.713 138 K HN 0.449 nan 8.250 nan 0.000 0.442 139 E N 0.445 120.650 120.200 0.008 0.000 2.515 139 E HA -0.095 4.255 4.350 -0.000 0.000 0.201 139 E C 1.520 178.117 176.600 -0.005 0.000 1.071 139 E CA 1.121 57.524 56.400 0.004 0.000 0.880 139 E CB -0.176 29.529 29.700 0.008 0.000 0.828 139 E HN 0.464 nan 8.360 nan 0.000 0.540 140 T N -3.355 111.192 114.554 -0.011 0.000 3.085 140 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 140 T C 1.685 176.368 174.700 -0.028 0.000 1.127 140 T CA 0.577 62.663 62.100 -0.024 0.000 1.103 140 T CB 0.275 69.119 68.868 -0.039 0.000 0.921 140 T HN 0.256 nan 8.240 nan 0.000 0.510 141 G N 1.349 110.138 108.800 -0.019 0.000 2.179 141 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 141 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 141 G C 0.054 174.940 174.900 -0.022 0.000 0.977 141 G CA 0.080 45.167 45.100 -0.022 0.000 0.641 141 G HN 0.668 nan 8.290 nan 0.000 0.533 142 I N 3.215 123.773 120.570 -0.020 0.000 2.416 142 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 142 I C -1.398 174.750 176.117 0.053 0.000 1.051 142 I CA -2.034 59.263 61.300 -0.005 0.000 1.375 142 I CB 1.026 38.985 38.000 -0.067 0.000 1.407 142 I HN -0.078 nan 8.210 nan 0.000 0.516 143 P HA 0.010 nan 4.420 nan 0.000 0.262 143 P C -0.505 176.930 177.300 0.225 0.000 1.455 143 P CA 0.372 63.545 63.100 0.122 0.000 1.217 143 P CB 0.511 32.270 31.700 0.099 0.000 1.625 144 V N 3.327 123.355 119.914 0.190 0.000 2.815 144 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 144 V C -0.723 175.466 176.094 0.159 0.000 1.064 144 V CA -0.785 61.678 62.300 0.272 0.000 0.952 144 V CB 2.373 34.317 31.823 0.201 0.000 1.020 144 V HN 0.429 nan 8.190 nan 0.000 0.439 145 Q N 2.991 122.890 119.800 0.165 0.000 2.347 145 Q HA 0.681 5.021 4.340 -0.000 0.000 0.271 145 Q C -2.145 173.918 176.000 0.104 0.000 1.064 145 Q CA -0.653 55.210 55.803 0.100 0.000 0.800 145 Q CB 2.426 31.203 28.738 0.065 0.000 1.304 145 Q HN 0.653 nan 8.270 nan 0.000 0.438 146 V N 5.432 125.393 119.914 0.078 0.000 2.384 146 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 146 V C -0.323 175.829 176.094 0.097 0.000 1.020 146 V CA -0.509 61.835 62.300 0.072 0.000 0.850 146 V CB 1.427 33.262 31.823 0.020 0.000 0.987 146 V HN 0.705 nan 8.190 nan 0.000 0.436 147 I N 5.544 126.188 120.570 0.124 0.000 2.355 147 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 147 I C -0.794 175.471 176.117 0.246 0.000 0.999 147 I CA -0.233 61.158 61.300 0.150 0.000 1.163 147 I CB 1.383 39.451 38.000 0.112 0.000 1.316 147 I HN 0.535 nan 8.210 nan 0.000 0.454 148 F N 6.708 126.689 119.950 0.052 0.000 2.426 148 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 148 F C -0.006 175.832 175.800 0.063 0.000 1.124 148 F CA -0.378 57.656 58.000 0.058 0.000 1.008 148 F CB 1.231 40.262 39.000 0.052 0.000 1.139 148 F HN 0.538 nan 8.300 nan 0.000 0.452 149 S N 2.448 118.051 115.700 -0.161 0.000 2.546 149 S HA 0.458 4.927 4.470 -0.000 0.000 0.274 149 S C -0.252 174.174 174.600 -0.290 0.000 1.121 149 S CA -0.393 57.663 58.200 -0.240 0.000 0.887 149 S CB 1.688 64.860 63.200 -0.047 0.000 1.094 149 S HN 0.842 nan 8.310 nan 0.000 0.474 150 S N 0.765 116.315 115.700 -0.251 0.000 3.561 150 S HA -0.133 4.337 4.470 -0.000 0.000 0.318 150 S C 1.384 175.855 174.600 -0.216 0.000 1.181 150 S CA 1.449 59.547 58.200 -0.169 0.000 0.916 150 S CB -1.867 61.292 63.200 -0.069 0.000 0.966 150 S HN 2.590 nan 8.310 nan 0.000 0.550 151 G N 1.217 109.737 108.800 -0.467 0.000 2.205 151 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.269 151 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.269 151 G C 0.481 175.379 174.900 -0.004 0.000 0.977 151 G CA 1.684 46.582 45.100 -0.337 0.000 0.652 151 G HN 1.083 nan 8.290 nan 0.000 0.539 152 K N -1.850 118.570 120.400 0.032 0.000 2.658 152 K HA 0.209 4.529 4.320 -0.000 0.000 0.202 152 K C -0.478 176.356 176.600 0.390 0.000 1.563 152 K CA -0.044 56.396 56.287 0.255 0.000 1.129 152 K CB 0.536 33.094 32.500 0.097 0.000 1.507 152 K HN 0.080 nan 8.250 nan 0.000 0.581 153 D N 2.512 123.085 120.400 0.289 0.000 2.312 153 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 153 D C -0.795 175.737 176.300 0.387 0.000 1.150 153 D CA -0.052 54.140 54.000 0.320 0.000 0.870 153 D CB 1.970 42.890 40.800 0.200 0.000 1.153 153 D HN -0.030 nan 8.370 nan 0.000 0.457 154 V N 3.386 123.494 119.914 0.323 0.000 2.483 154 V HA 0.297 4.416 4.120 -0.000 0.000 0.297 154 V C -0.418 175.810 176.094 0.223 0.000 1.027 154 V CA -0.861 61.605 62.300 0.276 0.000 0.855 154 V CB 2.120 34.045 31.823 0.171 0.000 0.995 154 V HN 0.372 nan 8.190 nan 0.000 0.424 155 D N 4.988 125.502 120.400 0.190 0.000 2.505 155 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 155 D C -0.674 175.731 176.300 0.174 0.000 1.082 155 D CA -0.288 53.815 54.000 0.172 0.000 0.839 155 D CB 2.901 43.783 40.800 0.137 0.000 1.317 155 D HN 0.322 nan 8.370 nan 0.000 0.497 156 L N 2.624 123.978 121.223 0.219 0.000 2.272 156 L HA 0.545 4.884 4.340 -0.000 0.000 0.289 156 L C -0.192 176.867 176.870 0.316 0.000 1.032 156 L CA -0.525 54.473 54.840 0.263 0.000 0.810 156 L CB 0.772 43.006 42.059 0.290 0.000 1.205 156 L HN 0.147 nan 8.230 nan 0.000 0.422 157 L N 3.815 125.180 121.223 0.238 0.000 2.376 157 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 157 L C -2.507 174.249 176.870 -0.189 0.000 1.013 157 L CA -2.091 52.730 54.840 -0.032 0.000 0.822 157 L CB 2.709 44.748 42.059 -0.033 0.000 1.388 157 L HN 0.297 nan 8.230 nan 0.000 0.413 158 P HA 0.094 nan 4.420 nan 0.000 0.270 158 P C -0.197 177.002 177.300 -0.169 0.000 1.223 158 P CA -0.193 62.618 63.100 -0.481 0.000 0.785 158 P CB 0.556 31.807 31.700 -0.749 0.000 0.923 159 Q N 0.772 120.542 119.800 -0.050 0.000 2.226 159 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 159 Q C 1.630 177.578 176.000 -0.086 0.000 0.975 159 Q CA 1.358 57.141 55.803 -0.034 0.000 0.866 159 Q CB -0.127 28.613 28.738 0.004 0.000 0.915 159 Q HN 0.360 nan 8.270 nan 0.000 0.440 160 R N -0.273 120.104 120.500 -0.206 0.000 2.316 160 R HA 0.044 4.384 4.340 -0.000 0.000 0.202 160 R C 1.245 177.450 176.300 -0.159 0.000 1.029 160 R CA 0.018 55.975 56.100 -0.239 0.000 1.018 160 R CB 0.165 30.079 30.300 -0.644 0.000 0.888 160 R HN -0.018 nan 8.270 nan 0.000 0.471 161 S N 0.487 116.086 115.700 -0.168 0.000 2.521 161 S HA 0.299 4.769 4.470 -0.000 0.000 0.278 161 S C -0.808 173.831 174.600 0.066 0.000 1.140 161 S CA -0.092 58.093 58.200 -0.025 0.000 1.028 161 S CB 0.498 63.611 63.200 -0.145 0.000 1.203 161 S HN 0.525 nan 8.310 nan 0.000 0.491 162 N N -0.267 118.482 118.700 0.082 0.000 5.725 162 N HA -0.137 4.603 4.740 -0.000 0.000 0.391 162 N C -0.290 175.257 175.510 0.061 0.000 1.466 162 N CA 0.863 53.948 53.050 0.058 0.000 2.340 162 N CB -1.131 37.372 38.487 0.026 0.000 0.615 162 N HN 0.602 nan 8.380 nan 0.000 0.597 163 K N -0.204 120.206 120.400 0.016 0.000 2.074 163 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 163 K C 1.916 178.489 176.600 -0.046 0.000 1.048 163 K CA 2.102 58.377 56.287 -0.020 0.000 0.926 163 K CB -0.665 31.804 32.500 -0.051 0.000 0.713 163 K HN 0.640 nan 8.250 nan 0.000 0.444 164 G N 1.319 110.089 108.800 -0.050 0.000 2.421 164 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.216 164 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.216 164 G C 1.190 176.093 174.900 0.005 0.000 1.171 164 G CA 1.091 46.161 45.100 -0.048 0.000 0.775 164 G HN 0.339 nan 8.290 nan 0.000 0.543 165 N N 0.660 119.402 118.700 0.070 0.000 2.166 165 N HA 0.003 4.743 4.740 -0.000 0.000 0.186 165 N C 2.490 178.092 175.510 0.153 0.000 1.019 165 N CA 0.810 53.961 53.050 0.168 0.000 0.856 165 N CB -0.119 38.521 38.487 0.256 0.000 0.993 165 N HN 0.352 nan 8.380 nan 0.000 0.426 166 A N 0.290 123.133 122.820 0.038 0.000 1.930 166 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 166 A C 2.275 179.710 177.584 -0.248 0.000 1.175 166 A CA 1.542 53.388 52.037 -0.319 0.000 0.627 166 A CB -0.872 17.971 19.000 -0.262 0.000 0.815 166 A HN 0.187 nan 8.150 nan 0.000 0.443 167 T N 0.193 114.662 114.554 -0.141 0.000 2.674 167 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 167 T C 2.086 176.709 174.700 -0.129 0.000 1.039 167 T CA 1.817 63.829 62.100 -0.146 0.000 1.150 167 T CB -0.307 68.493 68.868 -0.114 0.000 0.864 167 T HN 0.631 nan 8.240 nan 0.000 0.427 168 Q N -0.441 119.325 119.800 -0.057 0.000 2.135 168 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 168 Q C 2.102 178.080 176.000 -0.037 0.000 0.981 168 Q CA 1.660 57.447 55.803 -0.028 0.000 0.856 168 Q CB -0.366 28.392 28.738 0.034 0.000 0.902 168 Q HN 0.622 nan 8.270 nan 0.000 0.425 169 Y N 1.215 121.406 120.300 -0.181 0.000 2.128 169 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 169 Y C 1.988 177.718 175.900 -0.283 0.000 1.154 169 Y CA 1.307 59.264 58.100 -0.239 0.000 1.149 169 Y CB -0.338 37.824 38.460 -0.496 0.000 0.976 169 Y HN 0.094 nan 8.280 nan 0.000 0.505 170 L N 0.637 121.603 121.223 -0.428 0.000 2.046 170 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 170 L C 2.346 178.964 176.870 -0.419 0.000 1.077 170 L CA 1.889 56.397 54.840 -0.552 0.000 0.747 170 L CB -0.844 40.906 42.059 -0.515 0.000 0.896 170 L HN 0.325 nan 8.230 nan 0.000 0.432 171 Q N -1.094 118.533 119.800 -0.289 0.000 2.061 171 Q HA -0.315 4.025 4.340 -0.000 0.000 0.204 171 Q C 2.350 178.222 176.000 -0.213 0.000 0.984 171 Q CA 2.451 58.123 55.803 -0.218 0.000 0.846 171 Q CB -0.443 28.212 28.738 -0.138 0.000 0.902 171 Q HN 0.795 nan 8.270 nan 0.000 0.421 172 Q N 0.643 120.320 119.800 -0.205 0.000 2.050 172 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 172 Q C 1.637 177.498 176.000 -0.232 0.000 0.980 172 Q CA 2.101 57.795 55.803 -0.181 0.000 0.840 172 Q CB -1.228 27.424 28.738 -0.142 0.000 0.898 172 Q HN 0.645 nan 8.270 nan 0.000 0.424 173 H N -0.255 118.552 119.070 -0.440 0.000 2.422 173 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 173 H C 1.606 176.720 175.328 -0.357 0.000 1.098 173 H CA 1.775 57.557 56.048 -0.444 0.000 1.315 173 H CB -0.013 29.375 29.762 -0.623 0.000 1.382 173 H HN 0.435 nan 8.280 nan 0.000 0.523 174 L N -0.689 120.282 121.223 -0.419 0.000 2.640 174 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 174 L C 1.093 177.796 176.870 -0.280 0.000 1.123 174 L CA 0.268 54.838 54.840 -0.450 0.000 0.900 174 L CB 0.167 41.864 42.059 -0.604 0.000 1.146 174 L HN 0.391 nan 8.230 nan 0.000 0.484 175 A N 0.412 123.097 122.820 -0.224 0.000 2.791 175 A HA -0.200 4.120 4.320 -0.000 0.000 0.292 175 A C 0.299 177.828 177.584 -0.092 0.000 1.487 175 A CA 0.844 52.799 52.037 -0.138 0.000 0.760 175 A CB -1.608 17.323 19.000 -0.115 0.000 1.031 175 A HN 0.249 nan 8.150 nan 0.000 0.503 176 M N 0.566 120.104 119.600 -0.105 0.000 2.404 176 M HA 0.444 4.924 4.480 -0.000 0.000 0.338 176 M C 0.413 176.684 176.300 -0.048 0.000 1.150 176 M CA -0.393 54.874 55.300 -0.055 0.000 1.016 176 M CB 1.327 33.892 32.600 -0.060 0.000 1.672 176 M HN 0.413 nan 8.290 nan 0.000 0.448 177 E N 2.728 122.918 120.200 -0.017 0.000 2.318 177 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 177 E C -1.753 174.843 176.600 -0.006 0.000 1.069 177 E CA -1.696 54.700 56.400 -0.008 0.000 0.893 177 E CB 0.527 30.235 29.700 0.012 0.000 1.076 177 E HN 0.318 nan 8.360 nan 0.000 0.414 178 P HA -0.149 nan 4.420 nan 0.000 0.216 178 P C 1.240 178.556 177.300 0.027 0.000 1.150 178 P CA 1.590 64.692 63.100 0.004 0.000 0.837 178 P CB 0.181 31.889 31.700 0.014 0.000 0.786 179 S N -1.178 114.552 115.700 0.050 0.000 2.507 179 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 179 S C 1.537 176.252 174.600 0.193 0.000 0.988 179 S CA 0.873 59.131 58.200 0.097 0.000 0.944 179 S CB -0.954 62.293 63.200 0.079 0.000 0.762 179 S HN 0.293 nan 8.310 nan 0.000 0.526 180 Q N 0.579 120.441 119.800 0.103 0.000 2.219 180 Q HA 0.256 4.596 4.340 -0.000 0.000 0.209 180 Q C -0.524 175.377 176.000 -0.166 0.000 0.854 180 Q CA 0.021 55.856 55.803 0.052 0.000 0.960 180 Q CB 0.906 29.665 28.738 0.034 0.000 1.116 180 Q HN 0.369 nan 8.270 nan 0.000 0.500 181 T N 1.227 115.708 114.554 -0.120 0.000 2.823 181 T HA 0.523 4.872 4.350 -0.000 0.000 0.279 181 T C -1.266 173.319 174.700 -0.193 0.000 0.998 181 T CA -0.498 61.495 62.100 -0.178 0.000 0.994 181 T CB 1.485 70.296 68.868 -0.095 0.000 0.960 181 T HN 0.001 nan 8.240 nan 0.000 0.448 182 L N 5.013 126.098 121.223 -0.229 0.000 2.372 182 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 182 L C -0.650 176.203 176.870 -0.029 0.000 0.989 182 L CA -0.799 53.981 54.840 -0.101 0.000 0.841 182 L CB 1.222 43.223 42.059 -0.097 0.000 1.225 182 L HN 0.522 nan 8.230 nan 0.000 0.414 183 V N 1.754 121.663 119.914 -0.008 0.000 2.532 183 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 183 V C -0.330 175.781 176.094 0.027 0.000 1.041 183 V CA -0.535 61.722 62.300 -0.071 0.000 0.926 183 V CB 1.110 32.771 31.823 -0.269 0.000 0.992 183 V HN 0.869 nan 8.190 nan 0.000 0.457 184 C N 3.696 123.025 119.300 0.048 0.000 2.441 184 C HA 1.018 5.478 4.460 -0.000 0.000 0.318 184 C C 0.685 175.760 174.990 0.141 0.000 1.222 184 C CA 0.057 59.184 59.018 0.182 0.000 1.474 184 C CB 0.373 28.235 27.740 0.204 0.000 2.125 184 C HN 1.459 nan 8.230 nan 0.000 0.479 185 G N 1.325 110.294 108.800 0.281 0.000 2.682 185 G HA2 0.710 4.670 3.960 -0.000 0.000 0.290 185 G HA3 0.710 4.670 3.960 -0.000 0.000 0.290 185 G C -0.512 174.514 174.900 0.210 0.000 1.425 185 G CA -0.081 45.155 45.100 0.226 0.000 0.807 185 G HN 0.654 nan 8.290 nan 0.000 0.482 186 D N -2.411 118.065 120.400 0.127 0.000 2.410 186 D HA 0.130 4.770 4.640 -0.000 0.000 0.275 186 D C 0.776 177.098 176.300 0.036 0.000 1.152 186 D CA 0.900 54.931 54.000 0.052 0.000 0.825 186 D CB 0.569 41.368 40.800 -0.001 0.000 1.312 186 D HN 0.698 nan 8.370 nan 0.000 0.532 187 S N -1.390 114.342 115.700 0.052 0.000 2.840 187 S HA 0.554 5.024 4.470 -0.000 0.000 0.307 187 S C 1.386 175.999 174.600 0.021 0.000 1.180 187 S CA -0.102 58.111 58.200 0.021 0.000 0.846 187 S CB 0.915 64.114 63.200 -0.001 0.000 1.233 187 S HN -0.040 nan 8.310 nan 0.000 0.548 188 G N 1.459 110.255 108.800 -0.006 0.000 2.479 188 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 188 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 188 G C 1.029 175.926 174.900 -0.005 0.000 1.115 188 G CA 1.031 46.128 45.100 -0.005 0.000 0.757 188 G HN 0.921 nan 8.290 nan 0.000 0.560 189 N N 0.331 119.036 118.700 0.008 0.000 2.434 189 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 189 N C 0.467 175.968 175.510 -0.015 0.000 1.183 189 N CA 0.570 53.628 53.050 0.013 0.000 0.849 189 N CB 0.099 38.609 38.487 0.038 0.000 0.992 189 N HN 0.172 nan 8.380 nan 0.000 0.460 190 D N -0.019 120.364 120.400 -0.028 0.000 2.449 190 D HA 0.209 4.849 4.640 -0.000 0.000 0.210 190 D C 1.765 177.976 176.300 -0.148 0.000 1.094 190 D CA -0.220 53.737 54.000 -0.072 0.000 0.846 190 D CB 0.607 41.426 40.800 0.033 0.000 1.003 190 D HN 0.228 nan 8.370 nan 0.000 0.504 191 I N 1.618 122.085 120.570 -0.171 0.000 2.248 191 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 191 I C 2.503 178.382 176.117 -0.397 0.000 1.107 191 I CA 1.502 62.532 61.300 -0.449 0.000 1.373 191 I CB -0.305 37.383 38.000 -0.519 0.000 1.055 191 I HN 0.032 nan 8.210 nan 0.000 0.418 192 G N 0.956 109.620 108.800 -0.228 0.000 2.442 192 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 192 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 192 G C 1.680 176.471 174.900 -0.181 0.000 1.141 192 G CA 0.572 45.578 45.100 -0.156 0.000 0.763 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.878 120.171 121.223 -0.290 0.000 2.046 193 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 193 L C 2.570 179.209 176.870 -0.385 0.000 1.077 193 L CA 0.880 55.487 54.840 -0.389 0.000 0.747 193 L CB -0.415 41.276 42.059 -0.612 0.000 0.896 193 L HN 0.187 nan 8.230 nan 0.000 0.432 194 F N -0.114 119.734 119.950 -0.171 0.000 2.661 194 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 194 F C 2.166 178.049 175.800 0.138 0.000 1.137 194 F CA 0.423 58.374 58.000 -0.082 0.000 1.454 194 F CB -0.225 38.454 39.000 -0.535 0.000 1.103 194 F HN 0.101 nan 8.300 nan 0.000 0.577 195 E N -0.643 119.623 120.200 0.109 0.000 2.481 195 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 195 E C 0.897 177.605 176.600 0.179 0.000 1.047 195 E CA 0.190 56.709 56.400 0.200 0.000 0.867 195 E CB 0.054 29.780 29.700 0.044 0.000 0.858 195 E HN 0.091 nan 8.360 nan 0.000 0.513 196 T N 0.283 114.920 114.554 0.140 0.000 2.828 196 T HA 0.051 4.401 4.350 -0.000 0.000 0.290 196 T C 1.159 175.949 174.700 0.150 0.000 1.019 196 T CA -0.156 62.004 62.100 0.100 0.000 1.031 196 T CB 1.061 69.943 68.868 0.023 0.000 1.001 196 T HN 0.088 nan 8.240 nan 0.000 0.531 197 S N 0.733 116.490 115.700 0.094 0.000 2.671 197 S HA 0.435 4.905 4.470 -0.000 0.000 0.220 197 S C 0.710 175.342 174.600 0.053 0.000 0.951 197 S CA -0.554 57.695 58.200 0.082 0.000 0.932 197 S CB -0.121 63.116 63.200 0.061 0.000 0.777 197 S HN 0.770 nan 8.310 nan 0.000 0.508 198 A N 2.202 125.053 122.820 0.051 0.000 2.272 198 A HA 0.616 4.935 4.320 -0.000 0.000 0.275 198 A C 0.468 178.062 177.584 0.017 0.000 1.096 198 A CA -0.758 51.289 52.037 0.016 0.000 0.822 198 A CB 0.391 19.382 19.000 -0.015 0.000 1.088 198 A HN 0.352 nan 8.150 nan 0.000 0.495 199 R N -0.141 120.317 120.500 -0.070 0.000 2.543 199 R HA 0.448 4.788 4.340 -0.000 0.000 0.277 199 R C 0.292 176.577 176.300 -0.026 0.000 1.074 199 R CA 0.430 56.361 56.100 -0.281 0.000 1.076 199 R CB 0.391 30.185 30.300 -0.843 0.000 0.993 199 R HN 0.859 nan 8.270 nan 0.000 0.459 200 G N -0.300 108.673 108.800 0.289 0.000 2.563 200 G HA2 0.509 4.469 3.960 -0.000 0.000 0.302 200 G HA3 0.509 4.469 3.960 -0.000 0.000 0.302 200 G C -1.516 173.874 174.900 0.815 0.000 1.301 200 G CA -0.468 45.031 45.100 0.664 0.000 0.965 200 G HN 0.387 nan 8.290 nan 0.000 0.480 201 V N 2.343 122.723 119.914 0.777 0.000 2.577 201 V HA 0.609 4.729 4.120 -0.000 0.000 0.303 201 V C -0.827 175.521 176.094 0.424 0.000 1.042 201 V CA -0.891 61.755 62.300 0.577 0.000 0.872 201 V CB 1.237 33.360 31.823 0.499 0.000 0.998 201 V HN 0.615 nan 8.190 nan 0.000 0.423 202 I N 7.611 128.255 120.570 0.122 0.000 2.315 202 I HA 0.377 4.546 4.170 -0.000 0.000 0.291 202 I C 0.392 176.489 176.117 -0.032 0.000 1.006 202 I CA -0.811 60.464 61.300 -0.042 0.000 1.265 202 I CB 1.790 39.591 38.000 -0.332 0.000 1.387 202 I HN 0.641 nan 8.210 nan 0.000 0.475 203 V N 3.791 123.711 119.914 0.010 0.000 3.139 203 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 203 V C 1.510 177.552 176.094 -0.087 0.000 1.095 203 V CA -0.406 61.875 62.300 -0.032 0.000 1.160 203 V CB 0.669 32.455 31.823 -0.062 0.000 1.003 203 V HN 0.855 nan 8.190 nan 0.000 0.489 204 R N 2.909 123.359 120.500 -0.084 0.000 2.120 204 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 204 R C 1.553 177.802 176.300 -0.086 0.000 1.123 204 R CA 1.970 58.017 56.100 -0.089 0.000 0.975 204 R CB -0.856 29.410 30.300 -0.056 0.000 0.866 204 R HN 1.012 nan 8.270 nan 0.000 0.446 205 N N 0.075 118.709 118.700 -0.110 0.000 2.389 205 N HA 0.088 4.828 4.740 -0.000 0.000 0.237 205 N C -0.628 174.821 175.510 -0.102 0.000 1.148 205 N CA 0.396 53.380 53.050 -0.109 0.000 0.854 205 N CB -0.001 38.383 38.487 -0.173 0.000 1.115 205 N HN 0.154 nan 8.380 nan 0.000 0.492 206 A N 0.650 123.420 122.820 -0.083 0.000 2.445 206 A HA 0.115 4.435 4.320 -0.000 0.000 0.242 206 A C 0.677 178.240 177.584 -0.035 0.000 1.075 206 A CA -0.253 51.750 52.037 -0.056 0.000 0.777 206 A CB 0.449 19.414 19.000 -0.059 0.000 1.013 206 A HN 0.290 nan 8.150 nan 0.000 0.493 207 Q N 1.212 120.998 119.800 -0.022 0.000 2.421 207 Q HA 0.103 4.443 4.340 -0.000 0.000 0.255 207 Q C -1.536 174.466 176.000 0.002 0.000 1.013 207 Q CA -1.571 54.221 55.803 -0.019 0.000 0.895 207 Q CB -0.015 28.703 28.738 -0.033 0.000 1.271 207 Q HN 0.459 nan 8.270 nan 0.000 0.460 208 P HA -0.249 nan 4.420 nan 0.000 0.216 208 P C 0.592 177.941 177.300 0.081 0.000 1.154 208 P CA 1.842 64.960 63.100 0.030 0.000 0.865 208 P CB 0.313 32.016 31.700 0.006 0.000 0.789 209 E N -0.722 119.509 120.200 0.053 0.000 2.077 209 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 209 E C 1.927 178.656 176.600 0.215 0.000 0.989 209 E CA 0.798 57.272 56.400 0.123 0.000 0.800 209 E CB -1.445 28.274 29.700 0.032 0.000 0.746 209 E HN 0.142 nan 8.360 nan 0.000 0.452 210 L N 0.700 122.007 121.223 0.140 0.000 2.056 210 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 210 L C 2.019 179.026 176.870 0.229 0.000 1.078 210 L CA 1.539 56.477 54.840 0.164 0.000 0.749 210 L CB -0.352 41.745 42.059 0.063 0.000 0.901 210 L HN 0.173 nan 8.230 nan 0.000 0.433 211 L N -1.191 120.124 121.223 0.153 0.000 2.017 211 L HA -0.269 4.070 4.340 -0.000 0.000 0.208 211 L C 2.648 179.659 176.870 0.235 0.000 1.073 211 L CA 1.670 56.597 54.840 0.145 0.000 0.745 211 L CB -0.941 41.163 42.059 0.075 0.000 0.894 211 L HN 0.431 nan 8.230 nan 0.000 0.432 212 H N -1.000 118.165 119.070 0.159 0.000 2.352 212 H HA -0.291 4.264 4.556 -0.000 0.000 0.299 212 H C 1.973 177.424 175.328 0.206 0.000 1.097 212 H CA 2.207 58.346 56.048 0.151 0.000 1.311 212 H CB -0.336 29.510 29.762 0.141 0.000 1.377 212 H HN 0.401 nan 8.280 nan 0.000 0.504 213 W N 0.214 121.573 121.300 0.098 0.000 2.335 213 W HA -0.297 4.363 4.660 -0.000 0.000 0.311 213 W C 2.143 178.720 176.519 0.097 0.000 1.213 213 W CA 2.136 59.555 57.345 0.123 0.000 1.274 213 W CB -0.976 28.578 29.460 0.158 0.000 1.148 213 W HN 0.314 nan 8.180 nan 0.000 0.498 214 Y N 1.567 121.948 120.300 0.136 0.000 2.165 214 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 214 Y C 2.154 177.922 175.900 -0.220 0.000 1.155 214 Y CA 2.487 60.541 58.100 -0.077 0.000 1.164 214 Y CB -0.635 37.821 38.460 -0.007 0.000 0.978 214 Y HN -0.117 nan 8.280 nan 0.000 0.513 215 D N -0.233 120.095 120.400 -0.121 0.000 2.218 215 D HA -0.178 4.461 4.640 -0.000 0.000 0.204 215 D C 1.872 177.922 176.300 -0.416 0.000 0.976 215 D CA 1.562 55.424 54.000 -0.229 0.000 0.853 215 D CB -0.112 40.611 40.800 -0.127 0.000 0.939 215 D HN 0.613 nan 8.370 nan 0.000 0.481 216 Q N -1.776 117.692 119.800 -0.553 0.000 2.324 216 Q HA 0.017 4.356 4.340 -0.000 0.000 0.207 216 Q C 1.249 176.663 176.000 -0.977 0.000 0.928 216 Q CA 0.423 55.784 55.803 -0.737 0.000 0.890 216 Q CB 0.230 28.497 28.738 -0.785 0.000 1.001 216 Q HN 0.347 nan 8.270 nan 0.000 0.517 217 W N 0.592 121.375 121.300 -0.862 0.000 3.008 217 W HA 0.330 4.990 4.660 -0.000 0.000 0.355 217 W C 0.735 176.824 176.519 -0.717 0.000 1.095 217 W CA -0.473 56.353 57.345 -0.866 0.000 1.738 217 W CB 0.400 29.065 29.460 -1.326 0.000 1.091 217 W HN -0.048 nan 8.180 nan 0.000 0.574 218 G N 1.894 110.314 108.800 -0.634 0.000 2.178 218 G HA2 0.081 4.041 3.960 -0.000 0.000 0.244 218 G HA3 0.081 4.041 3.960 -0.000 0.000 0.244 218 G C -0.360 174.471 174.900 -0.115 0.000 1.213 218 G CA 0.299 45.075 45.100 -0.539 0.000 0.912 218 G HN -0.059 nan 8.290 nan 0.000 0.474 219 D N -0.031 120.545 120.400 0.294 0.000 2.650 219 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 219 D C 1.946 178.305 176.300 0.098 0.000 1.135 219 D CA 0.032 54.093 54.000 0.102 0.000 1.099 219 D CB 1.573 42.416 40.800 0.071 0.000 1.273 219 D HN 0.303 nan 8.370 nan 0.000 0.628 220 S N -0.364 115.380 115.700 0.073 0.000 2.474 220 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 220 S C 1.465 176.187 174.600 0.204 0.000 0.997 220 S CA 0.746 59.027 58.200 0.134 0.000 0.949 220 S CB -0.270 62.991 63.200 0.102 0.000 0.766 220 S HN 0.548 nan 8.310 nan 0.000 0.517 221 R N 0.372 120.918 120.500 0.076 0.000 2.299 221 R HA 0.198 4.538 4.340 -0.000 0.000 0.197 221 R C -0.298 176.162 176.300 0.267 0.000 0.971 221 R CA 0.154 56.325 56.100 0.118 0.000 1.030 221 R CB -0.569 29.687 30.300 -0.073 0.000 0.932 221 R HN 0.520 nan 8.270 nan 0.000 0.477 222 H N 0.101 119.471 119.070 0.501 0.000 2.519 222 H HA 0.186 4.742 4.556 -0.000 0.000 0.316 222 H C -1.728 173.944 175.328 0.573 0.000 1.065 222 H CA -0.875 55.516 56.048 0.571 0.000 1.264 222 H CB 1.069 31.168 29.762 0.562 0.000 1.413 222 H HN 0.087 nan 8.280 nan 0.000 0.465 223 Y N 3.315 123.902 120.300 0.479 0.000 2.335 223 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 223 Y C -0.354 175.507 175.900 -0.065 0.000 0.977 223 Y CA -1.039 57.132 58.100 0.118 0.000 1.114 223 Y CB 0.775 39.176 38.460 -0.098 0.000 1.182 223 Y HN 0.487 nan 8.280 nan 0.000 0.463 224 R N 5.162 125.225 120.500 -0.729 0.000 2.235 224 R HA 0.457 4.797 4.340 -0.000 0.000 0.338 224 R C -0.545 175.254 176.300 -0.835 0.000 1.087 224 R CA -0.134 55.529 56.100 -0.728 0.000 0.948 224 R CB 0.253 30.108 30.300 -0.741 0.000 1.099 224 R HN 0.856 nan 8.270 nan 0.000 0.483 225 A N 2.890 125.443 122.820 -0.444 0.000 2.386 225 A HA 0.066 4.385 4.320 -0.000 0.000 0.248 225 A C 1.012 178.495 177.584 -0.168 0.000 1.082 225 A CA -0.071 51.850 52.037 -0.193 0.000 0.789 225 A CB 0.589 19.648 19.000 0.099 0.000 1.025 225 A HN 0.779 nan 8.150 nan 0.000 0.490 226 Q N 0.573 120.321 119.800 -0.087 0.000 2.212 226 Q HA 0.008 4.348 4.340 -0.000 0.000 0.199 226 Q C 0.376 176.360 176.000 -0.027 0.000 0.950 226 Q CA 0.748 56.511 55.803 -0.067 0.000 0.863 226 Q CB 0.032 28.747 28.738 -0.038 0.000 0.944 226 Q HN 0.749 nan 8.270 nan 0.000 0.465 227 S N 1.231 116.935 115.700 0.007 0.000 2.592 227 S HA 0.228 4.697 4.470 -0.000 0.000 0.271 227 S C 0.094 174.708 174.600 0.024 0.000 1.326 227 S CA -0.644 57.572 58.200 0.027 0.000 1.024 227 S CB 1.321 64.547 63.200 0.044 0.000 0.921 227 S HN 0.298 nan 8.310 nan 0.000 0.527 228 S N 0.930 116.664 115.700 0.058 0.000 2.681 228 S HA 0.722 5.192 4.470 -0.000 0.000 0.299 228 S C -0.205 174.474 174.600 0.131 0.000 1.113 228 S CA -0.534 57.697 58.200 0.051 0.000 1.013 228 S CB 0.465 63.740 63.200 0.126 0.000 1.076 228 S HN 0.884 nan 8.310 nan 0.000 0.534 229 H N 0.289 119.352 119.070 -0.012 0.000 1.452 229 H HA -0.254 4.302 4.556 -0.000 0.000 0.090 229 H C 1.740 177.026 175.328 -0.070 0.000 2.899 229 H CA 0.952 56.983 56.048 -0.030 0.000 1.901 229 H CB -1.557 28.178 29.762 -0.044 0.000 2.257 229 H HN 1.019 nan 8.280 nan 0.000 0.961 230 A N 0.332 123.160 122.820 0.012 0.000 1.997 230 A HA -0.186 4.133 4.320 -0.000 0.000 0.221 230 A C 2.632 180.150 177.584 -0.111 0.000 1.172 230 A CA 2.943 54.858 52.037 -0.204 0.000 0.645 230 A CB -1.509 17.275 19.000 -0.360 0.000 0.813 230 A HN 0.890 nan 8.150 nan 0.000 0.454 231 G N -0.638 108.162 108.800 0.000 0.000 2.442 231 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 231 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 231 G C 1.693 176.615 174.900 0.036 0.000 1.141 231 G CA 1.394 46.537 45.100 0.072 0.000 0.763 231 G HN 0.898 nan 8.290 nan 0.000 0.554 232 A N 0.587 123.428 122.820 0.036 0.000 1.972 232 A HA 0.064 4.383 4.320 -0.000 0.000 0.219 232 A C 2.357 179.986 177.584 0.075 0.000 1.169 232 A CA 1.172 53.249 52.037 0.066 0.000 0.635 232 A CB -0.276 18.763 19.000 0.065 0.000 0.810 232 A HN 0.419 nan 8.150 nan 0.000 0.446 233 I N -0.883 119.696 120.570 0.015 0.000 2.353 233 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 233 I C 2.381 178.498 176.117 0.000 0.000 1.119 233 I CA 0.791 62.097 61.300 0.011 0.000 1.417 233 I CB -0.251 37.678 38.000 -0.118 0.000 1.078 233 I HN 0.295 nan 8.210 nan 0.000 0.421 234 L N 0.559 121.754 121.223 -0.047 0.000 2.072 234 L HA -0.201 4.138 4.340 -0.000 0.000 0.205 234 L C 2.642 179.463 176.870 -0.081 0.000 1.079 234 L CA 1.400 56.182 54.840 -0.098 0.000 0.752 234 L CB -0.360 41.620 42.059 -0.132 0.000 0.906 234 L HN 0.307 nan 8.230 nan 0.000 0.436 235 E N 0.157 120.336 120.200 -0.036 0.000 2.058 235 E HA -0.270 4.079 4.350 -0.000 0.000 0.194 235 E C 2.119 178.665 176.600 -0.090 0.000 0.997 235 E CA 1.362 57.741 56.400 -0.035 0.000 0.801 235 E CB 0.007 29.737 29.700 0.050 0.000 0.746 235 E HN 0.480 nan 8.360 nan 0.000 0.450 236 A N 1.093 123.906 122.820 -0.011 0.000 1.902 236 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 236 A C 2.191 179.866 177.584 0.151 0.000 1.181 236 A CA 1.341 53.382 52.037 0.007 0.000 0.623 236 A CB -0.651 18.535 19.000 0.310 0.000 0.818 236 A HN 0.362 nan 8.150 nan 0.000 0.443 237 I N -0.353 120.329 120.570 0.187 0.000 2.335 237 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 237 I C 2.852 179.025 176.117 0.094 0.000 1.129 237 I CA 1.073 62.530 61.300 0.262 0.000 1.402 237 I CB -0.204 37.907 38.000 0.185 0.000 1.069 237 I HN 0.391 nan 8.210 nan 0.000 0.424 238 A N -0.306 122.491 122.820 -0.038 0.000 1.930 238 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 238 A C 2.135 179.615 177.584 -0.174 0.000 1.176 238 A CA 1.495 53.473 52.037 -0.099 0.000 0.632 238 A CB -0.758 18.170 19.000 -0.120 0.000 0.819 238 A HN 0.475 nan 8.150 nan 0.000 0.445 239 H N -0.912 117.923 119.070 -0.391 0.000 2.293 239 H HA -0.088 4.467 4.556 -0.000 0.000 0.300 239 H C 1.133 176.085 175.328 -0.627 0.000 1.082 239 H CA 2.147 57.807 56.048 -0.645 0.000 1.308 239 H CB -0.368 28.633 29.762 -1.267 0.000 1.375 239 H HN 0.457 nan 8.280 nan 0.000 0.495 240 F N 0.207 119.899 119.950 -0.429 0.000 2.804 240 F HA 0.089 4.616 4.527 -0.000 0.000 0.303 240 F C 0.619 175.993 175.800 -0.711 0.000 1.154 240 F CA 0.523 58.128 58.000 -0.659 0.000 1.401 240 F CB -0.026 38.451 39.000 -0.871 0.000 1.106 240 F HN 0.153 nan 8.300 nan 0.000 0.568 241 D N 0.570 120.787 120.400 -0.305 0.000 2.697 241 D HA -0.258 4.382 4.640 -0.000 0.000 0.235 241 D C -0.445 175.796 176.300 -0.098 0.000 1.167 241 D CA 0.423 54.319 54.000 -0.173 0.000 0.656 241 D CB -1.238 39.466 40.800 -0.160 0.000 1.025 241 D HN 0.023 nan 8.370 nan 0.000 0.419 242 F N 0.326 120.330 119.950 0.091 0.000 2.370 242 F HA 0.456 4.982 4.527 -0.000 0.000 0.324 242 F C 1.634 177.491 175.800 0.095 0.000 1.116 242 F CA -0.803 57.251 58.000 0.091 0.000 1.123 242 F CB 0.554 39.614 39.000 0.099 0.000 1.238 242 F HN 0.057 nan 8.300 nan 0.000 0.536 243 L N 0.963 122.379 121.223 0.323 0.000 3.634 243 L HA -0.294 4.046 4.340 -0.000 0.000 0.423 243 L C 0.463 177.436 176.870 0.171 0.000 1.253 243 L CA -0.255 54.712 54.840 0.211 0.000 0.885 243 L CB -2.419 39.775 42.059 0.224 0.000 1.789 243 L HN 0.602 nan 8.230 nan 0.000 0.904 244 S N 0.000 115.785 115.700 0.142 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.254 58.200 0.090 0.000 1.107 244 S CB 0.000 63.239 63.200 0.065 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517