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 3g72_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.332 3.960 -1.047 0.000 0.244 4 G C 0.000 174.909 174.900 0.015 0.000 0.946 4 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 N N -0.957 117.752 118.700 0.015 0.000 2.159 5 N HA 0.106 4.218 4.740 -1.047 0.000 0.217 5 N C 0.244 175.769 175.510 0.025 0.000 1.223 5 N CA 0.575 53.637 53.050 0.020 0.000 0.896 5 N CB 0.953 39.449 38.487 0.015 0.000 1.064 5 N HN 0.593 nan 8.380 nan 0.000 0.518 6 T N 0.799 115.369 114.554 0.026 0.000 2.882 6 T HA 0.522 4.244 4.350 -1.047 0.000 0.287 6 T C 0.265 174.994 174.700 0.047 0.000 0.992 6 T CA -0.469 61.651 62.100 0.032 0.000 1.076 6 T CB 1.643 70.526 68.868 0.026 0.000 0.961 6 T HN 0.248 nan 8.240 nan 0.000 0.490 7 T N -1.323 113.261 114.554 0.050 0.000 2.841 7 T HA 0.652 4.374 4.350 -1.047 0.000 0.283 7 T C -0.527 174.202 174.700 0.049 0.000 1.000 7 T CA -0.851 61.286 62.100 0.063 0.000 0.977 7 T CB 1.728 70.640 68.868 0.073 0.000 0.979 7 T HN 0.606 nan 8.240 nan 0.000 0.446 8 S N 2.016 117.744 115.700 0.047 0.000 2.552 8 S HA 0.663 4.504 4.470 -1.047 0.000 0.314 8 S C -0.166 174.434 174.600 -0.001 0.000 1.099 8 S CA -0.651 57.564 58.200 0.024 0.000 1.070 8 S CB 0.691 63.904 63.200 0.021 0.000 0.998 8 S HN 1.157 nan 8.310 nan 0.000 0.474 9 S N 3.436 119.135 115.700 -0.001 0.000 2.565 9 S HA 0.829 4.670 4.470 -1.047 0.000 0.290 9 S C -0.748 173.823 174.600 -0.048 0.000 1.150 9 S CA -0.615 57.569 58.200 -0.026 0.000 1.058 9 S CB 1.440 64.654 63.200 0.024 0.000 1.032 9 S HN 0.557 nan 8.310 nan 0.000 0.510 10 V N 3.531 123.380 119.914 -0.109 0.000 2.483 10 V HA 0.366 3.857 4.120 -1.047 0.000 0.297 10 V C -0.438 175.625 176.094 -0.051 0.000 1.027 10 V CA -0.940 61.308 62.300 -0.085 0.000 0.855 10 V CB 1.550 33.268 31.823 -0.176 0.000 0.995 10 V HN 0.854 nan 8.190 nan 0.000 0.424 11 I N 5.603 126.180 120.570 0.013 0.000 2.618 11 I HA 0.208 3.750 4.170 -1.047 0.000 0.284 11 I C 0.144 176.280 176.117 0.032 0.000 1.146 11 I CA 0.393 61.714 61.300 0.035 0.000 1.425 11 I CB 0.538 38.564 38.000 0.044 0.000 1.383 11 I HN 0.403 nan 8.210 nan 0.000 0.562 12 L N 5.605 126.848 121.223 0.034 0.000 2.331 12 L HA 0.447 4.159 4.340 -1.047 0.000 0.275 12 L C 0.346 177.152 176.870 -0.106 0.000 1.022 12 L CA -0.626 54.215 54.840 0.002 0.000 0.812 12 L CB 1.719 43.850 42.059 0.121 0.000 1.257 12 L HN 0.507 nan 8.230 nan 0.000 0.435 13 T N 1.234 115.566 114.554 -0.370 0.000 2.799 13 T HA 0.174 3.896 4.350 -1.047 0.000 0.286 13 T C -0.056 174.379 174.700 -0.442 0.000 0.973 13 T CA -0.412 61.420 62.100 -0.447 0.000 1.035 13 T CB 0.871 69.239 68.868 -0.832 0.000 0.932 13 T HN 0.386 nan 8.240 nan 0.000 0.469 14 N N 2.421 120.942 118.700 -0.299 0.000 2.420 14 N HA 0.096 4.208 4.740 -1.047 0.000 0.249 14 N C -1.474 173.898 175.510 -0.230 0.000 1.033 14 N CA -0.508 52.243 53.050 -0.497 0.000 0.944 14 N CB 0.184 38.456 38.487 -0.358 0.000 1.113 14 N HN 0.615 nan 8.380 nan 0.000 0.502 15 Y N 5.757 125.881 120.300 -0.294 0.000 2.404 15 Y HA 0.268 4.187 4.550 -1.051 0.000 0.344 15 Y C 0.782 176.591 175.900 -0.152 0.000 0.970 15 Y CA -0.359 57.685 58.100 -0.093 0.000 1.180 15 Y CB 0.290 38.813 38.460 0.105 0.000 1.138 15 Y HN 0.626 nan 8.280 nan 0.000 0.510 16 M N 4.953 124.240 119.600 -0.522 0.000 2.612 16 M HA -0.380 3.471 4.480 -1.047 0.000 0.194 16 M C -0.078 176.112 176.300 -0.183 0.000 0.530 16 M CA 1.408 56.441 55.300 -0.444 0.000 0.548 16 M CB -1.278 30.880 32.600 -0.737 0.000 2.013 16 M HN 0.805 nan 8.290 nan 0.000 0.711 17 D N -1.862 118.438 120.400 -0.166 0.000 3.046 17 D HA -0.174 3.837 4.640 -1.047 0.000 0.210 17 D C 1.099 177.436 176.300 0.063 0.000 1.124 17 D CA 2.071 56.083 54.000 0.021 0.000 0.986 17 D CB -1.159 39.840 40.800 0.331 0.000 1.118 17 D HN 0.844 nan 8.370 nan 0.000 0.416 18 T N -4.297 110.204 114.554 -0.089 0.000 2.959 18 T HA 0.230 3.951 4.350 -1.047 0.000 0.254 18 T C 0.639 175.322 174.700 -0.029 0.000 1.003 18 T CA -0.124 61.936 62.100 -0.066 0.000 0.950 18 T CB 0.805 69.632 68.868 -0.069 0.000 1.090 18 T HN 0.092 nan 8.240 nan 0.000 0.503 19 Q N 0.262 120.025 119.800 -0.062 0.000 2.292 19 Q HA 0.526 4.237 4.340 -1.047 0.000 0.270 19 Q C -2.062 173.831 176.000 -0.179 0.000 1.024 19 Q CA -0.693 55.144 55.803 0.057 0.000 0.768 19 Q CB 2.337 31.301 28.738 0.376 0.000 1.250 19 Q HN 0.433 nan 8.270 nan 0.000 0.447 20 Y N 2.333 122.547 120.300 -0.143 0.000 2.332 20 Y HA 0.415 4.335 4.550 -1.050 0.000 0.326 20 Y C -0.977 174.899 175.900 -0.040 0.000 0.978 20 Y CA -0.932 57.019 58.100 -0.248 0.000 1.205 20 Y CB 1.145 39.109 38.460 -0.827 0.000 1.131 20 Y HN 0.525 nan 8.280 nan 0.000 0.462 21 Y N 0.517 120.853 120.300 0.059 0.000 2.524 21 Y HA 1.001 4.927 4.550 -1.040 0.000 0.347 21 Y C -0.384 175.622 175.900 0.175 0.000 1.005 21 Y CA -1.590 56.547 58.100 0.062 0.000 1.025 21 Y CB 1.605 40.080 38.460 0.024 0.000 1.275 21 Y HN 0.616 nan 8.280 nan 0.000 0.460 22 G N 0.971 110.005 108.800 0.390 0.000 2.949 22 G HA2 0.493 3.825 3.960 -1.047 0.000 0.285 22 G HA3 0.493 3.825 3.960 -1.047 0.000 0.285 22 G C -1.958 173.150 174.900 0.345 0.000 1.395 22 G CA -1.149 44.154 45.100 0.338 0.000 0.901 22 G HN 0.896 nan 8.290 nan 0.000 0.519 23 E N -0.953 119.410 120.200 0.271 0.000 2.222 23 E HA 0.607 4.329 4.350 -1.047 0.000 0.272 23 E C -0.392 176.349 176.600 0.234 0.000 0.982 23 E CA -0.755 55.779 56.400 0.223 0.000 0.842 23 E CB 1.525 31.320 29.700 0.158 0.000 1.144 23 E HN 0.561 nan 8.360 nan 0.000 0.397 24 I N -1.063 119.622 120.570 0.191 0.000 3.108 24 I HA 0.800 4.341 4.170 -1.047 0.000 0.312 24 I C -0.306 175.901 176.117 0.149 0.000 1.095 24 I CA -1.218 60.177 61.300 0.158 0.000 1.000 24 I CB 2.283 40.344 38.000 0.102 0.000 1.229 24 I HN 0.521 nan 8.210 nan 0.000 0.454 25 G N 3.334 112.201 108.800 0.112 0.000 2.590 25 G HA2 0.727 4.059 3.960 -1.047 0.000 0.310 25 G HA3 0.727 4.059 3.960 -1.047 0.000 0.310 25 G C -1.121 173.835 174.900 0.094 0.000 1.347 25 G CA -0.680 44.492 45.100 0.119 0.000 0.963 25 G HN 0.589 nan 8.290 nan 0.000 0.494 26 I N 1.656 122.323 120.570 0.162 0.000 2.465 26 I HA 0.730 4.271 4.170 -1.047 0.000 0.291 26 I C 0.664 176.939 176.117 0.263 0.000 1.014 26 I CA -0.377 60.953 61.300 0.050 0.000 1.093 26 I CB 1.794 39.645 38.000 -0.249 0.000 1.267 26 I HN 0.997 nan 8.210 nan 0.000 0.431 27 G N 3.959 112.897 108.800 0.231 0.000 2.655 27 G HA2 -0.103 3.228 3.960 -1.047 0.000 0.680 27 G HA3 -0.103 3.228 3.960 -1.047 0.000 0.680 27 G C -0.720 174.303 174.900 0.204 0.000 1.302 27 G CA -0.927 44.374 45.100 0.336 0.000 0.872 27 G HN 0.577 nan 8.290 nan 0.000 0.540 28 T N 3.546 118.209 114.554 0.181 0.000 2.906 28 T HA 0.673 4.395 4.350 -1.047 0.000 0.302 28 T C -2.246 172.511 174.700 0.094 0.000 1.002 28 T CA -0.451 61.720 62.100 0.119 0.000 0.988 28 T CB 2.499 71.432 68.868 0.109 0.000 0.972 28 T HN 0.652 nan 8.240 nan 0.000 0.447 29 P HA 0.386 nan 4.420 nan 0.000 0.276 29 P C -2.935 174.414 177.300 0.083 0.000 1.261 29 P CA -2.009 61.129 63.100 0.064 0.000 0.800 29 P CB -0.340 31.384 31.700 0.040 0.000 1.066 30 P HA 0.202 nan 4.420 nan 0.000 0.271 30 P C -0.586 176.759 177.300 0.074 0.000 1.226 30 P CA 0.291 63.448 63.100 0.095 0.000 0.765 30 P CB 0.159 31.902 31.700 0.070 0.000 0.835 31 Q N 1.444 121.326 119.800 0.136 0.000 2.296 31 Q HA 0.331 4.043 4.340 -1.047 0.000 0.257 31 Q C 0.321 176.258 176.000 -0.104 0.000 0.942 31 Q CA -0.439 55.380 55.803 0.028 0.000 0.939 31 Q CB 0.705 29.564 28.738 0.202 0.000 1.198 31 Q HN 0.456 nan 8.270 nan 0.000 0.429 32 T N -0.528 113.840 114.554 -0.310 0.000 2.909 32 T HA 0.676 4.398 4.350 -1.047 0.000 0.286 32 T C -0.469 173.867 174.700 -0.607 0.000 1.002 32 T CA -0.442 61.513 62.100 -0.241 0.000 1.074 32 T CB 0.555 69.366 68.868 -0.096 0.000 0.984 32 T HN 0.298 nan 8.240 nan 0.000 0.495 33 F N 0.110 120.086 119.950 0.043 0.000 2.591 33 F HA 0.472 4.370 4.527 -1.049 0.000 0.309 33 F C 0.167 176.004 175.800 0.061 0.000 1.098 33 F CA -1.236 56.786 58.000 0.038 0.000 0.937 33 F CB 2.391 41.386 39.000 -0.009 0.000 1.250 33 F HN 0.465 nan 8.300 nan 0.000 0.447 34 K N 2.763 123.314 120.400 0.251 0.000 2.234 34 K HA 0.682 4.373 4.320 -1.047 0.000 0.282 34 K C -0.909 175.823 176.600 0.220 0.000 1.039 34 K CA -0.684 55.767 56.287 0.273 0.000 0.928 34 K CB 1.511 34.158 32.500 0.245 0.000 1.039 34 K HN 0.456 nan 8.250 nan 0.000 0.470 35 V N -0.651 119.333 119.914 0.117 0.000 2.925 35 V HA 0.459 3.951 4.120 -1.047 0.000 0.311 35 V C -0.344 175.553 176.094 -0.328 0.000 1.104 35 V CA -1.194 61.036 62.300 -0.118 0.000 0.954 35 V CB 1.766 33.387 31.823 -0.336 0.000 1.022 35 V HN 0.387 nan 8.190 nan 0.000 0.427 36 V N 3.615 123.231 119.914 -0.497 0.000 2.530 36 V HA 0.387 3.879 4.120 -1.047 0.000 0.282 36 V C -0.262 175.606 176.094 -0.377 0.000 1.048 36 V CA 0.084 62.117 62.300 -0.445 0.000 0.997 36 V CB 0.887 32.286 31.823 -0.706 0.000 0.987 36 V HN 0.718 nan 8.190 nan 0.000 0.477 37 F N 3.441 123.440 119.950 0.082 0.000 2.413 37 F HA 0.356 4.258 4.527 -1.041 0.000 0.359 37 F C 0.358 176.246 175.800 0.147 0.000 1.122 37 F CA -0.432 57.641 58.000 0.123 0.000 1.160 37 F CB 0.684 39.768 39.000 0.141 0.000 1.146 37 F HN 0.432 nan 8.300 nan 0.000 0.514 38 D N 2.073 122.543 120.400 0.118 0.000 2.453 38 D HA 0.128 4.139 4.640 -1.047 0.000 0.238 38 D C 0.994 177.270 176.300 -0.040 0.000 1.088 38 D CA -0.465 53.546 54.000 0.019 0.000 0.854 38 D CB 1.194 42.014 40.800 0.033 0.000 1.076 38 D HN 0.539 nan 8.370 nan 0.000 0.533 39 T N 0.054 114.478 114.554 -0.217 0.000 3.051 39 T HA 0.024 3.745 4.350 -1.047 0.000 0.269 39 T C 1.709 176.468 174.700 0.099 0.000 1.127 39 T CA 0.592 62.548 62.100 -0.240 0.000 1.107 39 T CB -0.038 68.282 68.868 -0.914 0.000 0.898 39 T HN 0.337 nan 8.240 nan 0.000 0.517 40 G N 1.003 109.846 108.800 0.072 0.000 3.026 40 G HA2 0.371 3.703 3.960 -1.047 0.000 0.208 40 G HA3 0.371 3.703 3.960 -1.047 0.000 0.208 40 G C 0.366 175.361 174.900 0.158 0.000 1.169 40 G CA 0.169 45.352 45.100 0.139 0.000 0.788 40 G HN 0.830 nan 8.290 nan 0.000 0.533 41 S N -2.406 113.390 115.700 0.160 0.000 2.607 41 S HA 0.629 4.470 4.470 -1.047 0.000 0.273 41 S C -0.015 174.684 174.600 0.164 0.000 1.148 41 S CA -0.256 58.047 58.200 0.170 0.000 0.833 41 S CB 1.853 65.161 63.200 0.180 0.000 1.130 41 S HN -0.109 nan 8.310 nan 0.000 0.470 42 S N 0.432 116.226 115.700 0.157 0.000 2.733 42 S HA 0.371 4.212 4.470 -1.047 0.000 0.247 42 S C -0.313 174.317 174.600 0.050 0.000 1.043 42 S CA -0.329 57.941 58.200 0.117 0.000 1.066 42 S CB -0.225 63.051 63.200 0.126 0.000 1.045 42 S HN 0.735 nan 8.310 nan 0.000 0.586 43 N N 0.767 119.491 118.700 0.040 0.000 2.430 43 N HA 0.502 4.614 4.740 -1.047 0.000 0.298 43 N C -0.974 174.445 175.510 -0.151 0.000 1.130 43 N CA -0.475 52.487 53.050 -0.146 0.000 0.894 43 N CB 1.449 39.713 38.487 -0.371 0.000 1.209 43 N HN -0.131 nan 8.380 nan 0.000 0.503 44 V N 1.527 121.294 119.914 -0.244 0.000 2.498 44 V HA 0.363 3.855 4.120 -1.047 0.000 0.279 44 V C -0.793 175.119 176.094 -0.303 0.000 1.048 44 V CA -0.239 61.952 62.300 -0.182 0.000 0.967 44 V CB -0.001 31.741 31.823 -0.135 0.000 0.988 44 V HN 0.598 nan 8.190 nan 0.000 0.473 45 W N 3.652 124.875 121.300 -0.128 0.000 2.839 45 W HA 0.711 4.775 4.660 -0.993 0.000 0.334 45 W C -0.538 175.834 176.519 -0.245 0.000 1.064 45 W CA -0.794 56.458 57.345 -0.156 0.000 1.236 45 W CB 2.139 31.499 29.460 -0.167 0.000 1.405 45 W HN 0.567 nan 8.180 nan 0.000 0.478 46 V N 0.567 120.457 119.914 -0.041 0.000 3.074 46 V HA 0.767 4.259 4.120 -1.047 0.000 0.314 46 V C -2.816 173.200 176.094 -0.130 0.000 1.117 46 V CA -3.534 58.612 62.300 -0.257 0.000 1.014 46 V CB 1.763 33.093 31.823 -0.821 0.000 1.057 46 V HN 0.253 nan 8.190 nan 0.000 0.438 47 P HA 0.261 nan 4.420 nan 0.000 0.271 47 P C -0.349 176.982 177.300 0.051 0.000 1.216 47 P CA 0.302 63.380 63.100 -0.037 0.000 0.776 47 P CB 0.835 32.548 31.700 0.022 0.000 0.881 48 S N 1.135 116.852 115.700 0.028 0.000 2.586 48 S HA 0.169 4.010 4.470 -1.047 0.000 0.274 48 S C 1.520 176.188 174.600 0.115 0.000 1.281 48 S CA -0.089 58.166 58.200 0.092 0.000 1.035 48 S CB 0.111 63.323 63.200 0.021 0.000 0.962 48 S HN 0.473 nan 8.310 nan 0.000 0.512 49 S N 3.694 119.468 115.700 0.123 0.000 2.469 49 S HA -0.049 3.792 4.470 -1.047 0.000 0.238 49 S C 1.219 175.873 174.600 0.089 0.000 0.998 49 S CA 0.826 59.074 58.200 0.079 0.000 0.957 49 S CB -0.345 62.866 63.200 0.018 0.000 0.764 49 S HN 0.703 nan 8.310 nan 0.000 0.514 50 K N 0.571 121.054 120.400 0.139 0.000 2.525 50 K HA 0.230 3.922 4.320 -1.047 0.000 0.192 50 K C 0.552 177.230 176.600 0.130 0.000 1.029 50 K CA -0.079 56.300 56.287 0.153 0.000 1.029 50 K CB -0.657 32.000 32.500 0.261 0.000 0.814 50 K HN 0.514 nan 8.250 nan 0.000 0.503 51 c N 1.490 120.149 118.600 0.098 0.000 2.629 51 c HA 0.238 4.180 4.570 -1.047 0.000 0.410 51 c C 0.889 175.063 174.090 0.141 0.000 1.339 51 c CA -0.698 55.678 56.329 0.077 0.000 1.810 51 c CB -0.580 41.935 42.510 0.009 0.000 2.549 51 c HN 0.479 nan 8.230 nan 0.000 0.589 52 S N 3.785 119.633 115.700 0.246 0.000 2.558 52 S HA 0.019 3.860 4.470 -1.047 0.000 0.291 52 S C 1.525 176.215 174.600 0.150 0.000 1.306 52 S CA 0.008 58.330 58.200 0.202 0.000 1.056 52 S CB 0.356 63.673 63.200 0.196 0.000 0.836 52 S HN 0.912 nan 8.310 nan 0.000 0.504 53 R N 3.097 123.623 120.500 0.044 0.000 2.339 53 R HA 0.073 3.785 4.340 -1.047 0.000 0.199 53 R C 0.789 177.046 176.300 -0.071 0.000 1.018 53 R CA 0.470 56.565 56.100 -0.009 0.000 1.036 53 R CB -0.268 30.022 30.300 -0.017 0.000 0.899 53 R HN 0.480 nan 8.270 nan 0.000 0.473 54 L N 0.542 121.697 121.223 -0.113 0.000 2.612 54 L HA 0.162 3.873 4.340 -1.047 0.000 0.230 54 L C -0.351 176.292 176.870 -0.378 0.000 1.140 54 L CA 0.199 54.900 54.840 -0.232 0.000 0.896 54 L CB -0.588 41.316 42.059 -0.259 0.000 1.065 54 L HN 0.112 nan 8.230 nan 0.000 0.447 55 Y N -0.700 119.548 120.300 -0.088 0.000 2.425 55 Y HA 0.154 4.070 4.550 -1.056 0.000 0.347 55 Y C 1.955 177.753 175.900 -0.171 0.000 0.976 55 Y CA -0.236 57.803 58.100 -0.100 0.000 1.190 55 Y CB 0.515 38.928 38.460 -0.078 0.000 1.136 55 Y HN -0.022 nan 8.280 nan 0.000 0.517 56 T N 1.612 116.113 114.554 -0.087 0.000 2.699 56 T HA -0.296 3.426 4.350 -1.047 0.000 0.268 56 T C 2.150 176.688 174.700 -0.270 0.000 1.036 56 T CA 1.765 63.689 62.100 -0.293 0.000 1.147 56 T CB -0.170 68.586 68.868 -0.187 0.000 0.862 56 T HN 0.795 nan 8.240 nan 0.000 0.446 57 A N 0.256 123.065 122.820 -0.017 0.000 2.024 57 A HA -0.126 3.565 4.320 -1.047 0.000 0.220 57 A C 2.632 180.305 177.584 0.148 0.000 1.164 57 A CA 1.473 53.576 52.037 0.111 0.000 0.643 57 A CB -1.173 17.900 19.000 0.122 0.000 0.806 57 A HN 0.651 nan 8.150 nan 0.000 0.451 58 c N -2.173 116.452 118.600 0.042 0.000 2.492 58 c HA 0.039 3.981 4.570 -1.047 0.000 0.279 58 c C 2.674 176.757 174.090 -0.012 0.000 1.335 58 c CA 0.660 57.019 56.329 0.049 0.000 1.734 58 c CB -0.832 41.711 42.510 0.056 0.000 2.027 58 c HN 0.541 nan 8.230 nan 0.000 0.496 59 V N -0.321 119.489 119.914 -0.173 0.000 2.490 59 V HA -0.194 3.298 4.120 -1.047 0.000 0.250 59 V C 1.594 177.642 176.094 -0.077 0.000 1.061 59 V CA 1.812 63.980 62.300 -0.220 0.000 1.064 59 V CB -0.626 30.963 31.823 -0.389 0.000 0.670 59 V HN 0.744 nan 8.190 nan 0.000 0.461 60 Y N -1.104 119.094 120.300 -0.170 0.000 2.466 60 Y HA 0.275 4.193 4.550 -1.054 0.000 0.272 60 Y C 0.916 176.512 175.900 -0.506 0.000 1.169 60 Y CA -0.516 57.376 58.100 -0.346 0.000 1.285 60 Y CB 0.126 38.332 38.460 -0.423 0.000 1.078 60 Y HN 0.458 nan 8.280 nan 0.000 0.523 61 H N -0.907 118.213 119.070 0.084 0.000 2.771 61 H HA 0.299 4.221 4.556 -1.057 0.000 0.367 61 H C -0.343 175.025 175.328 0.067 0.000 1.172 61 H CA -1.302 54.770 56.048 0.040 0.000 1.186 61 H CB 1.006 30.769 29.762 0.001 0.000 1.790 61 H HN -0.254 nan 8.280 nan 0.000 0.556 62 K N 1.579 122.119 120.400 0.234 0.000 2.237 62 K HA 0.266 3.957 4.320 -1.047 0.000 0.270 62 K C -0.652 176.169 176.600 0.369 0.000 1.015 62 K CA -0.098 56.295 56.287 0.176 0.000 0.949 62 K CB 0.567 33.055 32.500 -0.021 0.000 0.976 62 K HN 0.429 nan 8.250 nan 0.000 0.472 63 L N 2.963 124.374 121.223 0.314 0.000 2.362 63 L HA 0.376 4.088 4.340 -1.047 0.000 0.275 63 L C -0.093 177.051 176.870 0.458 0.000 0.998 63 L CA -1.141 53.904 54.840 0.342 0.000 0.820 63 L CB 1.032 43.193 42.059 0.170 0.000 1.270 63 L HN 0.408 nan 8.230 nan 0.000 0.415 64 F N 3.171 123.348 119.950 0.378 0.000 2.504 64 F HA 0.154 4.051 4.527 -1.050 0.000 0.369 64 F C 0.219 176.131 175.800 0.187 0.000 1.082 64 F CA 0.013 58.233 58.000 0.367 0.000 1.216 64 F CB 0.473 39.562 39.000 0.149 0.000 1.108 64 F HN 0.383 nan 8.300 nan 0.000 0.554 65 D N 5.171 125.083 120.400 -0.813 0.000 2.453 65 D HA 0.360 4.372 4.640 -1.047 0.000 0.238 65 D C 0.582 176.305 176.300 -0.962 0.000 1.088 65 D CA -0.055 53.567 54.000 -0.630 0.000 0.854 65 D CB 1.685 42.310 40.800 -0.291 0.000 1.076 65 D HN 0.689 nan 8.370 nan 0.000 0.533 66 A N 2.585 124.907 122.820 -0.830 0.000 2.019 66 A HA -0.142 3.550 4.320 -1.047 0.000 0.219 66 A C 1.975 179.252 177.584 -0.512 0.000 1.164 66 A CA 1.695 53.268 52.037 -0.773 0.000 0.644 66 A CB -0.322 17.983 19.000 -1.158 0.000 0.805 66 A HN 0.549 nan 8.150 nan 0.000 0.449 67 S N -0.704 114.789 115.700 -0.345 0.000 2.547 67 S HA -0.075 3.766 4.470 -1.047 0.000 0.235 67 S C 0.675 175.194 174.600 -0.136 0.000 0.980 67 S CA 1.172 59.261 58.200 -0.184 0.000 0.941 67 S CB -0.217 62.909 63.200 -0.123 0.000 0.763 67 S HN 0.483 nan 8.310 nan 0.000 0.532 68 D N 0.913 121.204 120.400 -0.182 0.000 2.398 68 D HA 0.237 4.248 4.640 -1.047 0.000 0.210 68 D C -0.031 176.236 176.300 -0.054 0.000 1.094 68 D CA 0.158 54.091 54.000 -0.112 0.000 0.839 68 D CB 0.901 41.622 40.800 -0.131 0.000 0.963 68 D HN 0.408 nan 8.370 nan 0.000 0.506 69 S N -0.049 115.632 115.700 -0.033 0.000 2.473 69 S HA 0.273 4.115 4.470 -1.047 0.000 0.307 69 S C 1.178 175.865 174.600 0.145 0.000 1.094 69 S CA -0.527 57.732 58.200 0.098 0.000 1.070 69 S CB 1.389 64.734 63.200 0.242 0.000 1.019 69 S HN 0.011 nan 8.310 nan 0.000 0.480 70 S N 2.959 118.739 115.700 0.134 0.000 2.527 70 S HA -0.017 3.824 4.470 -1.047 0.000 0.222 70 S C 1.350 176.046 174.600 0.161 0.000 0.985 70 S CA 0.647 58.923 58.200 0.127 0.000 0.921 70 S CB -0.304 62.948 63.200 0.087 0.000 0.772 70 S HN 0.828 nan 8.310 nan 0.000 0.529 71 S N -0.339 115.480 115.700 0.198 0.000 2.540 71 S HA 0.238 4.080 4.470 -1.047 0.000 0.218 71 S C 0.224 174.970 174.600 0.244 0.000 0.977 71 S CA -0.800 57.511 58.200 0.185 0.000 0.918 71 S CB -0.834 62.458 63.200 0.153 0.000 0.806 71 S HN 0.595 nan 8.310 nan 0.000 0.496 72 Y N 3.592 124.003 120.300 0.186 0.000 2.597 72 Y HA 0.283 4.204 4.550 -1.049 0.000 0.336 72 Y C -0.150 175.841 175.900 0.151 0.000 1.216 72 Y CA 0.105 58.337 58.100 0.220 0.000 1.463 72 Y CB 0.468 39.100 38.460 0.287 0.000 1.303 72 Y HN -0.015 nan 8.280 nan 0.000 0.576 73 K N 6.465 126.570 120.400 -0.493 0.000 2.502 73 K HA 0.097 3.789 4.320 -1.047 0.000 0.254 73 K C -0.766 175.355 176.600 -0.799 0.000 0.947 73 K CA -0.835 55.148 56.287 -0.506 0.000 0.834 73 K CB 1.056 33.437 32.500 -0.199 0.000 1.112 73 K HN 0.810 nan 8.250 nan 0.000 0.427 74 H N 3.316 121.889 119.070 -0.829 0.000 3.016 74 H HA -0.054 3.874 4.556 -1.046 0.000 0.345 74 H C -0.475 174.710 175.328 -0.238 0.000 1.066 74 H CA 1.493 57.273 56.048 -0.446 0.000 1.390 74 H CB 0.873 30.568 29.762 -0.111 0.000 1.344 74 H HN 0.754 nan 8.280 nan 0.000 0.605 75 N N 1.822 120.049 118.700 -0.788 0.000 3.411 75 N HA 0.030 4.142 4.740 -1.047 0.000 0.236 75 N C 0.979 176.043 175.510 -0.743 0.000 1.053 75 N CA 0.867 53.573 53.050 -0.573 0.000 1.133 75 N CB 0.365 38.666 38.487 -0.310 0.000 1.460 75 N HN 0.820 nan 8.380 nan 0.000 0.724 76 G N 0.595 109.111 108.800 -0.473 0.000 2.179 76 G HA2 -0.195 3.136 3.960 -1.047 0.000 0.220 76 G HA3 -0.195 3.136 3.960 -1.047 0.000 0.220 76 G C -0.112 174.737 174.900 -0.086 0.000 0.990 76 G CA 0.498 45.415 45.100 -0.305 0.000 0.646 76 G HN 0.454 nan 8.290 nan 0.000 0.517 77 T N 2.349 116.856 114.554 -0.078 0.000 2.831 77 T HA 0.332 4.054 4.350 -1.047 0.000 0.291 77 T C 0.581 175.296 174.700 0.024 0.000 0.981 77 T CA 0.454 62.534 62.100 -0.033 0.000 1.174 77 T CB 0.558 69.390 68.868 -0.061 0.000 0.929 77 T HN 0.435 nan 8.240 nan 0.000 0.532 78 E N 2.752 122.979 120.200 0.045 0.000 2.414 78 E HA 0.309 4.031 4.350 -1.047 0.000 0.263 78 E C 0.035 176.669 176.600 0.058 0.000 1.000 78 E CA -0.158 56.291 56.400 0.082 0.000 0.914 78 E CB 0.401 30.143 29.700 0.070 0.000 0.948 78 E HN 0.504 nan 8.360 nan 0.000 0.444 79 L N -0.431 120.843 121.223 0.086 0.000 2.388 79 L HA 0.755 4.467 4.340 -1.047 0.000 0.264 79 L C -0.639 176.372 176.870 0.236 0.000 0.998 79 L CA -0.848 54.057 54.840 0.109 0.000 0.817 79 L CB 2.415 44.470 42.059 -0.006 0.000 1.338 79 L HN 0.210 nan 8.230 nan 0.000 0.414 80 T N 3.076 117.764 114.554 0.224 0.000 2.916 80 T HA 0.510 4.232 4.350 -1.047 0.000 0.298 80 T C -1.096 173.710 174.700 0.177 0.000 1.031 80 T CA -0.417 61.786 62.100 0.171 0.000 0.993 80 T CB 2.008 70.930 68.868 0.089 0.000 1.045 80 T HN 0.676 nan 8.240 nan 0.000 0.454 81 L N 3.607 124.870 121.223 0.068 0.000 2.319 81 L HA 0.554 4.265 4.340 -1.047 0.000 0.281 81 L C -0.201 176.688 176.870 0.032 0.000 1.005 81 L CA -0.896 53.970 54.840 0.043 0.000 0.828 81 L CB 0.808 42.819 42.059 -0.080 0.000 1.227 81 L HN 0.585 nan 8.230 nan 0.000 0.415 82 R N 4.926 125.467 120.500 0.069 0.000 2.441 82 R HA 0.112 3.824 4.340 -1.047 0.000 0.300 82 R C -0.898 175.464 176.300 0.105 0.000 1.284 82 R CA -0.189 55.954 56.100 0.071 0.000 1.069 82 R CB -0.051 30.279 30.300 0.049 0.000 1.087 82 R HN 0.446 nan 8.270 nan 0.000 0.519 83 Y N 0.889 121.195 120.300 0.011 0.000 2.316 83 Y HA -0.018 3.927 4.550 -1.009 0.000 0.324 83 Y C 1.405 177.332 175.900 0.044 0.000 1.267 83 Y CA 0.271 58.400 58.100 0.047 0.000 1.311 83 Y CB 1.146 39.676 38.460 0.116 0.000 1.267 83 Y HN 0.506 nan 8.280 nan 0.000 0.516 84 S N 0.637 115.871 115.700 -0.776 0.000 2.378 84 S HA -0.278 3.564 4.470 -1.047 0.000 0.229 84 S C 1.575 176.091 174.600 -0.140 0.000 1.052 84 S CA 2.351 60.283 58.200 -0.447 0.000 1.084 84 S CB -0.802 62.049 63.200 -0.581 0.000 0.950 84 S HN 0.894 nan 8.310 nan 0.000 0.440 85 T N -1.305 113.261 114.554 0.021 0.000 3.144 85 T HA 0.530 4.251 4.350 -1.047 0.000 0.249 85 T C 0.630 175.439 174.700 0.183 0.000 1.089 85 T CA 0.372 62.556 62.100 0.139 0.000 0.989 85 T CB 0.140 69.121 68.868 0.189 0.000 0.992 85 T HN 0.677 nan 8.240 nan 0.000 0.540 86 G N 0.027 108.950 108.800 0.205 0.000 2.359 86 G HA2 0.293 3.625 3.960 -1.047 0.000 0.314 86 G HA3 0.293 3.625 3.960 -1.047 0.000 0.314 86 G C -0.941 174.050 174.900 0.152 0.000 1.364 86 G CA -0.853 44.337 45.100 0.150 0.000 0.978 86 G HN 0.174 nan 8.290 nan 0.000 0.615 87 T N 0.365 114.961 114.554 0.071 0.000 2.851 87 T HA 0.477 4.199 4.350 -1.047 0.000 0.298 87 T C 0.461 175.107 174.700 -0.091 0.000 0.977 87 T CA -0.079 62.030 62.100 0.015 0.000 1.126 87 T CB 1.304 70.177 68.868 0.008 0.000 0.916 87 T HN 0.723 nan 8.240 nan 0.000 0.529 88 V N 4.470 124.270 119.914 -0.191 0.000 2.394 88 V HA 0.658 4.149 4.120 -1.047 0.000 0.282 88 V C 0.219 176.113 176.094 -0.334 0.000 1.031 88 V CA -0.438 61.598 62.300 -0.441 0.000 0.881 88 V CB 1.193 32.546 31.823 -0.783 0.000 0.982 88 V HN 1.107 nan 8.190 nan 0.000 0.451 89 S N 3.128 118.673 115.700 -0.257 0.000 2.607 89 S HA 1.004 4.845 4.470 -1.047 0.000 0.273 89 S C -0.340 174.273 174.600 0.021 0.000 1.148 89 S CA -0.009 58.164 58.200 -0.046 0.000 0.833 89 S CB 2.338 65.539 63.200 0.002 0.000 1.130 89 S HN 1.283 nan 8.310 nan 0.000 0.470 90 G N 0.198 109.093 108.800 0.157 0.000 2.512 90 G HA2 0.606 3.937 3.960 -1.047 0.000 0.186 90 G HA3 0.606 3.937 3.960 -1.047 0.000 0.186 90 G C -1.673 173.326 174.900 0.164 0.000 1.189 90 G CA -0.095 45.070 45.100 0.108 0.000 0.994 90 G HN 1.635 nan 8.290 nan 0.000 0.506 91 F N -1.007 118.941 119.950 -0.003 0.000 2.645 91 F HA 0.826 4.727 4.527 -1.043 0.000 0.310 91 F C -0.992 174.685 175.800 -0.206 0.000 1.102 91 F CA -1.542 56.405 58.000 -0.088 0.000 0.952 91 F CB 1.230 40.192 39.000 -0.063 0.000 1.326 91 F HN 0.476 nan 8.300 nan 0.000 0.456 92 L N 2.278 123.481 121.223 -0.032 0.000 2.371 92 L HA 0.617 4.328 4.340 -1.047 0.000 0.272 92 L C -0.224 176.506 176.870 -0.234 0.000 1.124 92 L CA -0.124 54.562 54.840 -0.258 0.000 0.816 92 L CB 1.588 43.512 42.059 -0.225 0.000 1.129 92 L HN 0.890 nan 8.230 nan 0.000 0.448 93 S N 1.789 117.160 115.700 -0.548 0.000 2.607 93 S HA 0.416 4.258 4.470 -1.047 0.000 0.273 93 S C -1.296 172.915 174.600 -0.648 0.000 1.148 93 S CA -0.631 57.274 58.200 -0.491 0.000 0.833 93 S CB 2.483 65.446 63.200 -0.394 0.000 1.130 93 S HN 0.581 nan 8.310 nan 0.000 0.470 94 Q N 1.182 120.767 119.800 -0.358 0.000 2.340 94 Q HA 0.595 4.307 4.340 -1.047 0.000 0.268 94 Q C -1.959 174.121 176.000 0.133 0.000 1.031 94 Q CA -0.463 55.264 55.803 -0.127 0.000 0.804 94 Q CB 1.525 30.186 28.738 -0.128 0.000 1.286 94 Q HN 0.656 nan 8.270 nan 0.000 0.448 95 D N 2.455 123.068 120.400 0.355 0.000 2.643 95 D HA 0.393 4.404 4.640 -1.047 0.000 0.283 95 D C -0.952 175.443 176.300 0.158 0.000 1.242 95 D CA -0.566 53.618 54.000 0.308 0.000 0.863 95 D CB 1.638 42.703 40.800 0.441 0.000 1.382 95 D HN 0.631 nan 8.370 nan 0.000 0.444 96 I N 1.846 122.489 120.570 0.121 0.000 2.452 96 I HA 0.195 3.737 4.170 -1.047 0.000 0.287 96 I C 0.127 176.251 176.117 0.012 0.000 1.079 96 I CA 0.128 61.465 61.300 0.062 0.000 1.387 96 I CB 0.391 38.435 38.000 0.074 0.000 1.404 96 I HN 0.126 nan 8.210 nan 0.000 0.522 97 I N 5.978 126.535 120.570 -0.022 0.000 2.404 97 I HA 0.276 3.818 4.170 -1.047 0.000 0.293 97 I C 0.139 176.254 176.117 -0.004 0.000 0.992 97 I CA -0.520 60.746 61.300 -0.056 0.000 1.149 97 I CB 1.991 39.915 38.000 -0.127 0.000 1.315 97 I HN 0.530 nan 8.210 nan 0.000 0.446 98 T N 3.264 117.830 114.554 0.019 0.000 2.771 98 T HA 0.682 4.404 4.350 -1.047 0.000 0.281 98 T C -0.520 174.217 174.700 0.062 0.000 0.982 98 T CA -0.705 61.419 62.100 0.040 0.000 0.978 98 T CB 1.486 70.382 68.868 0.046 0.000 0.930 98 T HN 0.220 nan 8.240 nan 0.000 0.447 99 V N 3.371 123.325 119.914 0.066 0.000 2.443 99 V HA 0.713 4.205 4.120 -1.047 0.000 0.293 99 V C 1.287 177.410 176.094 0.049 0.000 1.021 99 V CA 0.018 62.373 62.300 0.091 0.000 0.848 99 V CB 0.437 32.331 31.823 0.118 0.000 0.998 99 V HN 1.427 nan 8.190 nan 0.000 0.424 100 G N 4.790 113.616 108.800 0.043 0.000 2.672 100 G HA2 -0.242 3.090 3.960 -1.047 0.000 0.324 100 G HA3 -0.242 3.090 3.960 -1.047 0.000 0.324 100 G C 1.000 175.918 174.900 0.030 0.000 1.286 100 G CA 0.579 45.694 45.100 0.025 0.000 1.004 100 G HN 1.614 nan 8.290 nan 0.000 0.548 101 G N -0.207 108.608 108.800 0.025 0.000 3.181 101 G HA2 0.482 3.813 3.960 -1.047 0.000 0.219 101 G HA3 0.482 3.813 3.960 -1.047 0.000 0.219 101 G C 0.508 175.423 174.900 0.024 0.000 1.182 101 G CA 0.346 45.461 45.100 0.025 0.000 0.791 101 G HN 0.679 nan 8.290 nan 0.000 0.537 102 I N 0.785 121.370 120.570 0.026 0.000 2.392 102 I HA 0.317 3.859 4.170 -1.047 0.000 0.295 102 I C -0.356 175.774 176.117 0.022 0.000 0.985 102 I CA -0.372 60.941 61.300 0.021 0.000 1.221 102 I CB 2.208 40.220 38.000 0.020 0.000 1.366 102 I HN -0.208 nan 8.210 nan 0.000 0.467 103 T N 5.548 120.111 114.554 0.015 0.000 2.812 103 T HA 0.528 4.250 4.350 -1.047 0.000 0.282 103 T C -0.889 173.815 174.700 0.007 0.000 0.990 103 T CA -0.478 61.631 62.100 0.016 0.000 0.960 103 T CB 1.848 70.729 68.868 0.021 0.000 0.948 103 T HN 0.311 nan 8.240 nan 0.000 0.438 104 V N 3.281 123.199 119.914 0.006 0.000 2.808 104 V HA 0.536 4.028 4.120 -1.047 0.000 0.308 104 V C -0.394 175.703 176.094 0.005 0.000 1.099 104 V CA -0.519 61.780 62.300 -0.002 0.000 0.920 104 V CB 2.520 34.336 31.823 -0.012 0.000 1.014 104 V HN 0.933 nan 8.190 nan 0.000 0.425 105 T N 5.515 120.073 114.554 0.007 0.000 2.761 105 T HA 0.467 4.189 4.350 -1.047 0.000 0.296 105 T C -0.553 174.155 174.700 0.014 0.000 0.934 105 T CA 0.228 62.339 62.100 0.018 0.000 1.091 105 T CB 0.780 69.656 68.868 0.012 0.000 0.896 105 T HN 0.703 nan 8.240 nan 0.000 0.515 106 Q N 3.348 123.172 119.800 0.040 0.000 2.331 106 Q HA 0.468 4.179 4.340 -1.047 0.000 0.272 106 Q C -1.092 174.970 176.000 0.103 0.000 1.062 106 Q CA -0.599 55.230 55.803 0.044 0.000 0.806 106 Q CB 1.352 30.104 28.738 0.023 0.000 1.312 106 Q HN 0.567 nan 8.270 nan 0.000 0.431 107 M N 4.722 124.329 119.600 0.011 0.000 2.216 107 M HA 0.472 4.324 4.480 -1.047 0.000 0.356 107 M C -0.749 175.513 176.300 -0.063 0.000 1.205 107 M CA -0.402 54.849 55.300 -0.082 0.000 1.122 107 M CB 0.188 32.697 32.600 -0.151 0.000 1.571 107 M HN 0.660 nan 8.290 nan 0.000 0.464 108 F N -0.351 119.421 119.950 -0.296 0.000 2.626 108 F HA 0.854 4.749 4.527 -1.052 0.000 0.311 108 F C -0.153 175.357 175.800 -0.484 0.000 1.088 108 F CA -1.381 56.375 58.000 -0.407 0.000 0.949 108 F CB 0.833 39.596 39.000 -0.395 0.000 1.322 108 F HN 0.539 nan 8.300 nan 0.000 0.461 109 G N 0.795 109.233 108.800 -0.603 0.000 2.353 109 G HA2 0.435 3.767 3.960 -1.047 0.000 0.284 109 G HA3 0.435 3.767 3.960 -1.047 0.000 0.284 109 G C -1.148 173.561 174.900 -0.319 0.000 1.172 109 G CA -0.596 44.091 45.100 -0.689 0.000 0.854 109 G HN 0.721 nan 8.290 nan 0.000 0.485 110 E N 1.587 121.474 120.200 -0.522 0.000 2.089 110 E HA 0.215 3.937 4.350 -1.047 0.000 0.284 110 E C -0.241 176.152 176.600 -0.345 0.000 1.023 110 E CA -0.414 55.709 56.400 -0.462 0.000 0.819 110 E CB 1.778 30.891 29.700 -0.979 0.000 1.076 110 E HN 0.211 nan 8.360 nan 0.000 0.396 111 V N 3.563 123.423 119.914 -0.091 0.000 2.508 111 V HA -0.006 3.485 4.120 -1.047 0.000 0.281 111 V C 1.391 177.393 176.094 -0.152 0.000 1.041 111 V CA 0.420 62.655 62.300 -0.108 0.000 1.016 111 V CB 0.867 32.562 31.823 -0.212 0.000 0.984 111 V HN 0.832 nan 8.190 nan 0.000 0.478 112 T N 0.349 114.819 114.554 -0.140 0.000 2.985 112 T HA 0.244 3.965 4.350 -1.047 0.000 0.254 112 T C 0.261 174.754 174.700 -0.346 0.000 1.021 112 T CA 0.072 62.105 62.100 -0.112 0.000 0.957 112 T CB 0.078 68.987 68.868 0.067 0.000 1.047 112 T HN 0.824 nan 8.240 nan 0.000 0.511 113 E N 1.296 121.206 120.200 -0.482 0.000 2.352 113 E HA 0.603 4.325 4.350 -1.047 0.000 0.280 113 E C -1.099 175.119 176.600 -0.637 0.000 0.930 113 E CA -1.227 54.629 56.400 -0.907 0.000 0.765 113 E CB 2.082 31.439 29.700 -0.571 0.000 1.219 113 E HN 0.468 nan 8.360 nan 0.000 0.434 114 M N -0.823 118.392 119.600 -0.641 0.000 2.732 114 M HA 0.538 4.389 4.480 -1.047 0.000 0.272 114 M C -3.109 173.120 176.300 -0.118 0.000 1.203 114 M CA -2.110 52.934 55.300 -0.427 0.000 0.841 114 M CB 1.704 33.854 32.600 -0.750 0.000 1.685 114 M HN 0.118 nan 8.290 nan 0.000 0.492 115 P HA 0.194 nan 4.420 nan 0.000 0.269 115 P C 0.250 177.699 177.300 0.249 0.000 1.209 115 P CA 0.136 63.360 63.100 0.208 0.000 0.776 115 P CB 0.628 32.503 31.700 0.291 0.000 0.876 116 A N 3.320 126.241 122.820 0.168 0.000 1.972 116 A HA -0.049 3.643 4.320 -1.047 0.000 0.219 116 A C 0.822 178.455 177.584 0.081 0.000 1.169 116 A CA 1.270 53.379 52.037 0.120 0.000 0.635 116 A CB -0.731 18.308 19.000 0.065 0.000 0.810 116 A HN 0.500 nan 8.150 nan 0.000 0.446 117 L N -0.393 120.859 121.223 0.048 0.000 2.322 117 L HA 0.345 4.056 4.340 -1.047 0.000 0.281 117 L C -1.936 174.835 176.870 -0.166 0.000 1.014 117 L CA -1.893 52.904 54.840 -0.071 0.000 0.815 117 L CB 2.324 44.343 42.059 -0.066 0.000 1.247 117 L HN 0.020 nan 8.230 nan 0.000 0.421 118 P HA 0.067 nan 4.420 nan 0.000 0.261 118 P C 1.144 178.156 177.300 -0.480 0.000 1.268 118 P CA 0.156 62.976 63.100 -0.467 0.000 0.833 118 P CB 0.190 31.612 31.700 -0.464 0.000 1.231 119 F N 1.383 121.228 119.950 -0.174 0.000 2.202 119 F HA -0.117 4.339 4.527 -0.120 0.000 0.301 119 F C 2.518 178.282 175.800 -0.060 0.000 1.082 119 F CA 1.358 59.230 58.000 -0.213 0.000 1.313 119 F CB -1.373 37.469 39.000 -0.264 0.000 1.024 119 F HN -0.092 nan 8.300 nan 0.000 0.495 120 M N -0.733 118.944 119.600 0.128 0.000 2.549 120 M HA -0.026 3.825 4.480 -1.047 0.000 0.260 120 M C 1.052 177.374 176.300 0.037 0.000 1.076 120 M CA 1.703 57.077 55.300 0.124 0.000 1.090 120 M CB -0.567 32.093 32.600 0.100 0.000 1.418 120 M HN 0.243 nan 8.290 nan 0.000 0.486 121 L N 0.801 122.000 121.223 -0.041 0.000 2.529 121 L HA 0.380 4.092 4.340 -1.047 0.000 0.223 121 L C 1.234 178.003 176.870 -0.168 0.000 1.113 121 L CA -0.490 54.298 54.840 -0.087 0.000 0.861 121 L CB -0.379 41.638 42.059 -0.070 0.000 1.012 121 L HN 0.322 nan 8.230 nan 0.000 0.461 122 A N 0.755 123.424 122.820 -0.252 0.000 2.522 122 A HA 0.037 3.728 4.320 -1.047 0.000 0.256 122 A C 1.148 178.463 177.584 -0.448 0.000 1.086 122 A CA -0.089 51.598 52.037 -0.583 0.000 0.763 122 A CB 0.174 18.478 19.000 -1.160 0.000 1.024 122 A HN 0.212 nan 8.150 nan 0.000 0.502 123 E N 1.690 121.577 120.200 -0.522 0.000 2.358 123 E HA -0.018 3.703 4.350 -1.047 0.000 0.195 123 E C 0.069 176.318 176.600 -0.585 0.000 1.010 123 E CA 0.437 56.507 56.400 -0.550 0.000 0.856 123 E CB -0.179 29.081 29.700 -0.733 0.000 0.795 123 E HN 0.764 nan 8.360 nan 0.000 0.504 124 F N -0.208 119.397 119.950 -0.575 0.000 2.408 124 F HA 0.390 4.289 4.527 -1.046 0.000 0.325 124 F C 0.927 176.551 175.800 -0.293 0.000 1.082 124 F CA -1.127 56.580 58.000 -0.488 0.000 1.032 124 F CB 0.653 39.422 39.000 -0.384 0.000 1.259 124 F HN -0.361 nan 8.300 nan 0.000 0.503 125 D N 0.219 120.582 120.400 -0.062 0.000 2.301 125 D HA 0.254 4.266 4.640 -1.047 0.000 0.206 125 D C 0.816 177.038 176.300 -0.130 0.000 0.979 125 D CA 0.982 54.899 54.000 -0.137 0.000 0.874 125 D CB 0.689 41.639 40.800 0.249 0.000 0.968 125 D HN 0.765 nan 8.370 nan 0.000 0.510 126 G N 0.069 108.925 108.800 0.093 0.000 2.682 126 G HA2 0.499 3.831 3.960 -1.047 0.000 0.303 126 G HA3 0.499 3.831 3.960 -1.047 0.000 0.303 126 G C -1.512 173.456 174.900 0.112 0.000 1.341 126 G CA -0.321 44.806 45.100 0.045 0.000 0.784 126 G HN 0.066 nan 8.290 nan 0.000 0.497 127 V N -2.501 117.434 119.914 0.035 0.000 2.876 127 V HA 0.856 4.348 4.120 -1.047 0.000 0.312 127 V C -0.961 175.084 176.094 -0.082 0.000 1.085 127 V CA -1.016 61.272 62.300 -0.020 0.000 0.945 127 V CB 1.703 33.578 31.823 0.087 0.000 1.017 127 V HN 0.733 nan 8.190 nan 0.000 0.428 128 V N 4.054 123.839 119.914 -0.214 0.000 2.304 128 V HA 0.653 4.145 4.120 -1.047 0.000 0.278 128 V C 1.051 177.114 176.094 -0.052 0.000 1.018 128 V CA 0.233 62.428 62.300 -0.175 0.000 0.814 128 V CB 1.101 32.726 31.823 -0.330 0.000 1.021 128 V HN 1.270 nan 8.190 nan 0.000 0.440 129 G N 5.239 114.046 108.800 0.011 0.000 2.354 129 G HA2 0.335 3.667 3.960 -1.047 0.000 0.266 129 G HA3 0.335 3.667 3.960 -1.047 0.000 0.266 129 G C 0.564 175.477 174.900 0.023 0.000 1.242 129 G CA -0.360 44.770 45.100 0.050 0.000 0.923 129 G HN 0.532 nan 8.290 nan 0.000 0.476 130 M N 2.825 122.424 119.600 -0.002 0.000 2.383 130 M HA 0.187 4.039 4.480 -1.047 0.000 0.247 130 M C 1.325 177.729 176.300 0.174 0.000 1.117 130 M CA -0.565 54.658 55.300 -0.129 0.000 0.995 130 M CB 0.191 32.513 32.600 -0.463 0.000 1.480 130 M HN 0.512 nan 8.290 nan 0.000 0.485 131 G N -0.027 108.927 108.800 0.257 0.000 2.525 131 G HA2 0.511 3.842 3.960 -1.047 0.000 0.287 131 G HA3 0.511 3.842 3.960 -1.047 0.000 0.287 131 G C -0.680 174.339 174.900 0.198 0.000 1.350 131 G CA -0.483 44.862 45.100 0.408 0.000 1.039 131 G HN 0.112 nan 8.290 nan 0.000 0.513 132 F N -1.293 118.673 119.950 0.027 0.000 2.380 132 F HA 0.382 4.279 4.527 -1.050 0.000 0.321 132 F C 1.630 177.434 175.800 0.005 0.000 1.103 132 F CA -0.797 57.194 58.000 -0.014 0.000 1.067 132 F CB 1.296 40.217 39.000 -0.131 0.000 1.265 132 F HN 0.267 nan 8.300 nan 0.000 0.517 133 I N 0.526 121.219 120.570 0.204 0.000 2.454 133 I HA -0.235 3.307 4.170 -1.047 0.000 0.254 133 I C 1.717 177.885 176.117 0.085 0.000 1.156 133 I CA 1.249 62.613 61.300 0.106 0.000 1.433 133 I CB -0.067 37.976 38.000 0.073 0.000 1.082 133 I HN 0.662 nan 8.210 nan 0.000 0.432 134 E N 0.450 120.705 120.200 0.092 0.000 2.219 134 E HA -0.249 3.473 4.350 -1.047 0.000 0.198 134 E C 1.592 178.213 176.600 0.035 0.000 0.998 134 E CA 1.133 57.552 56.400 0.031 0.000 0.818 134 E CB 0.005 29.685 29.700 -0.033 0.000 0.741 134 E HN 0.539 nan 8.360 nan 0.000 0.477 135 Q N -0.995 118.847 119.800 0.071 0.000 2.194 135 Q HA 0.325 4.037 4.340 -1.047 0.000 0.214 135 Q C -0.301 175.750 176.000 0.085 0.000 0.838 135 Q CA 0.017 55.865 55.803 0.076 0.000 0.972 135 Q CB 1.229 30.026 28.738 0.098 0.000 1.131 135 Q HN 0.117 nan 8.270 nan 0.000 0.498 136 A N 1.543 124.405 122.820 0.070 0.000 2.454 136 A HA 0.305 3.997 4.320 -1.047 0.000 0.260 136 A C 0.309 177.913 177.584 0.033 0.000 1.106 136 A CA -0.330 51.734 52.037 0.046 0.000 0.780 136 A CB -0.095 18.915 19.000 0.016 0.000 1.044 136 A HN 0.278 nan 8.150 nan 0.000 0.498 137 I N 2.050 122.646 120.570 0.043 0.000 2.683 137 I HA 0.202 3.744 4.170 -1.047 0.000 0.286 137 I C 1.569 177.673 176.117 -0.021 0.000 1.175 137 I CA 1.478 62.803 61.300 0.040 0.000 1.429 137 I CB 0.142 38.209 38.000 0.112 0.000 1.371 137 I HN 1.025 nan 8.210 nan 0.000 0.569 138 G N 5.124 113.918 108.800 -0.010 0.000 2.175 138 G HA2 -0.387 2.944 3.960 -1.047 0.000 0.265 138 G HA3 -0.387 2.944 3.960 -1.047 0.000 0.265 138 G C 0.890 175.770 174.900 -0.034 0.000 0.979 138 G CA 0.516 45.597 45.100 -0.031 0.000 0.663 138 G HN 0.879 nan 8.290 nan 0.000 0.533 139 R N -2.000 118.488 120.500 -0.020 0.000 3.627 139 R HA -0.191 3.521 4.340 -1.047 0.000 0.281 139 R C 0.522 176.804 176.300 -0.030 0.000 1.140 139 R CA 0.671 56.763 56.100 -0.014 0.000 0.761 139 R CB -1.918 28.377 30.300 -0.008 0.000 1.181 139 R HN 0.704 nan 8.270 nan 0.000 0.472 140 V N 1.534 121.415 119.914 -0.055 0.000 2.585 140 V HA 0.002 3.493 4.120 -1.047 0.000 0.296 140 V C 1.137 177.201 176.094 -0.050 0.000 1.035 140 V CA 0.604 62.858 62.300 -0.076 0.000 1.084 140 V CB 1.439 33.182 31.823 -0.134 0.000 0.953 140 V HN 0.237 nan 8.190 nan 0.000 0.483 141 T N 8.795 123.324 114.554 -0.042 0.000 2.792 141 T HA 0.123 3.845 4.350 -1.047 0.000 0.286 141 T C -2.105 172.581 174.700 -0.023 0.000 0.970 141 T CA -0.340 61.746 62.100 -0.023 0.000 1.187 141 T CB 0.364 69.217 68.868 -0.025 0.000 0.915 141 T HN 0.537 nan 8.240 nan 0.000 0.529 142 P HA 0.224 nan 4.420 nan 0.000 0.272 142 P C 1.177 178.486 177.300 0.015 0.000 1.240 142 P CA -0.545 62.560 63.100 0.008 0.000 0.791 142 P CB 0.664 32.390 31.700 0.043 0.000 0.978 143 I N 0.503 121.087 120.570 0.023 0.000 2.179 143 I HA -0.241 3.300 4.170 -1.047 0.000 0.242 143 I C 1.903 178.056 176.117 0.060 0.000 1.088 143 I CA 1.471 62.788 61.300 0.028 0.000 1.357 143 I CB -0.227 37.789 38.000 0.028 0.000 1.051 143 I HN 0.177 nan 8.210 nan 0.000 0.409 144 F N 1.729 121.637 119.950 -0.070 0.000 2.293 144 F HA -0.222 3.677 4.527 -1.047 0.000 0.300 144 F C 1.902 177.693 175.800 -0.015 0.000 1.086 144 F CA 1.644 59.609 58.000 -0.059 0.000 1.375 144 F CB -0.390 38.547 39.000 -0.105 0.000 1.045 144 F HN 0.178 nan 8.300 nan 0.000 0.516 145 D N -0.058 120.347 120.400 0.008 0.000 2.084 145 D HA -0.195 3.817 4.640 -1.047 0.000 0.194 145 D C 1.989 178.226 176.300 -0.105 0.000 0.990 145 D CA 1.310 55.278 54.000 -0.054 0.000 0.826 145 D CB -0.503 40.295 40.800 -0.005 0.000 0.971 145 D HN 0.170 nan 8.370 nan 0.000 0.453 146 N N 0.208 118.863 118.700 -0.075 0.000 2.149 146 N HA -0.105 4.006 4.740 -1.047 0.000 0.188 146 N C 1.949 177.389 175.510 -0.116 0.000 1.019 146 N CA 0.527 53.532 53.050 -0.075 0.000 0.857 146 N CB -0.155 38.305 38.487 -0.044 0.000 0.997 146 N HN 0.305 nan 8.380 nan 0.000 0.426 147 I N 0.606 121.065 120.570 -0.184 0.000 2.233 147 I HA -0.170 3.372 4.170 -1.047 0.000 0.243 147 I C 2.057 177.992 176.117 -0.304 0.000 1.093 147 I CA 0.598 61.756 61.300 -0.236 0.000 1.380 147 I CB -0.159 37.679 38.000 -0.269 0.000 1.067 147 I HN 0.005 nan 8.210 nan 0.000 0.413 148 I N 0.439 120.737 120.570 -0.453 0.000 2.145 148 I HA -0.367 3.175 4.170 -1.047 0.000 0.244 148 I C 2.553 178.572 176.117 -0.163 0.000 1.075 148 I CA 1.535 62.640 61.300 -0.325 0.000 1.332 148 I CB -0.317 37.504 38.000 -0.297 0.000 1.033 148 I HN 0.161 nan 8.210 nan 0.000 0.410 149 S N -0.249 115.374 115.700 -0.129 0.000 2.440 149 S HA -0.227 3.614 4.470 -1.047 0.000 0.238 149 S C 1.787 176.348 174.600 -0.064 0.000 1.010 149 S CA 1.084 59.239 58.200 -0.076 0.000 0.972 149 S CB -0.256 62.909 63.200 -0.059 0.000 0.774 149 S HN 0.502 nan 8.310 nan 0.000 0.501 150 Q N -0.187 119.567 119.800 -0.077 0.000 2.432 150 Q HA 0.132 3.843 4.340 -1.047 0.000 0.205 150 Q C 1.436 177.409 176.000 -0.045 0.000 0.945 150 Q CA 0.337 56.107 55.803 -0.054 0.000 0.924 150 Q CB -0.026 28.679 28.738 -0.055 0.000 1.016 150 Q HN 0.616 nan 8.270 nan 0.000 0.503 151 G N 1.148 109.914 108.800 -0.055 0.000 2.258 151 G HA2 -0.301 3.030 3.960 -1.047 0.000 0.274 151 G HA3 -0.301 3.030 3.960 -1.047 0.000 0.274 151 G C 0.792 175.675 174.900 -0.029 0.000 1.021 151 G CA 0.623 45.699 45.100 -0.040 0.000 0.798 151 G HN 0.409 nan 8.290 nan 0.000 0.507 152 V N -2.759 117.134 119.914 -0.035 0.000 3.174 152 V HA 0.458 3.949 4.120 -1.047 0.000 0.254 152 V C 1.592 177.684 176.094 -0.004 0.000 1.120 152 V CA 0.574 62.864 62.300 -0.016 0.000 1.114 152 V CB -0.178 31.636 31.823 -0.015 0.000 0.756 152 V HN 0.363 nan 8.190 nan 0.000 0.467 153 L N 1.478 122.695 121.223 -0.009 0.000 2.416 153 L HA 0.228 3.940 4.340 -1.047 0.000 0.272 153 L C 1.804 178.695 176.870 0.036 0.000 1.161 153 L CA 0.133 54.988 54.840 0.024 0.000 0.845 153 L CB 0.615 42.695 42.059 0.035 0.000 1.119 153 L HN 0.170 nan 8.230 nan 0.000 0.464 154 K N 1.763 122.194 120.400 0.051 0.000 2.063 154 K HA -0.086 3.606 4.320 -1.047 0.000 0.208 154 K C 0.050 176.684 176.600 0.057 0.000 1.048 154 K CA 1.459 57.776 56.287 0.050 0.000 0.928 154 K CB 0.296 32.829 32.500 0.056 0.000 0.713 154 K HN 0.626 nan 8.250 nan 0.000 0.442 155 E N -0.235 120.014 120.200 0.082 0.000 2.356 155 E HA 0.114 3.835 4.350 -1.047 0.000 0.275 155 E C -1.642 175.048 176.600 0.150 0.000 0.904 155 E CA -0.636 55.818 56.400 0.091 0.000 0.757 155 E CB 1.829 31.577 29.700 0.080 0.000 1.232 155 E HN 0.025 nan 8.360 nan 0.000 0.442 156 D N 2.246 122.738 120.400 0.153 0.000 2.845 156 D HA 0.122 4.134 4.640 -1.047 0.000 0.235 156 D C -0.452 176.089 176.300 0.401 0.000 1.158 156 D CA 0.346 54.503 54.000 0.262 0.000 0.990 156 D CB 0.088 40.990 40.800 0.169 0.000 1.094 156 D HN 0.182 nan 8.370 nan 0.000 0.486 157 V N -1.459 118.688 119.914 0.388 0.000 3.130 157 V HA 0.893 4.385 4.120 -1.047 0.000 0.310 157 V C -1.149 175.030 176.094 0.142 0.000 1.158 157 V CA -1.126 61.254 62.300 0.132 0.000 1.029 157 V CB 2.317 34.125 31.823 -0.025 0.000 1.057 157 V HN 0.034 nan 8.190 nan 0.000 0.436 158 F N -0.206 119.639 119.950 -0.174 0.000 2.631 158 F HA 0.948 4.846 4.527 -1.048 0.000 0.308 158 F C -0.511 175.231 175.800 -0.096 0.000 1.097 158 F CA -0.729 57.136 58.000 -0.225 0.000 0.952 158 F CB 1.518 40.200 39.000 -0.529 0.000 1.307 158 F HN 0.565 nan 8.300 nan 0.000 0.450 159 S N 1.125 116.850 115.700 0.043 0.000 2.570 159 S HA 0.773 4.615 4.470 -1.047 0.000 0.286 159 S C -1.702 172.801 174.600 -0.161 0.000 1.099 159 S CA -0.571 57.627 58.200 -0.003 0.000 0.913 159 S CB 1.623 64.896 63.200 0.122 0.000 1.085 159 S HN 0.472 nan 8.310 nan 0.000 0.480 160 F N 1.966 121.667 119.950 -0.416 0.000 2.482 160 F HA 0.495 4.392 4.527 -1.049 0.000 0.331 160 F C -0.579 174.768 175.800 -0.755 0.000 1.115 160 F CA -0.875 56.834 58.000 -0.485 0.000 0.955 160 F CB 1.205 39.894 39.000 -0.519 0.000 1.136 160 F HN 0.589 nan 8.300 nan 0.000 0.452 161 Y N 4.110 124.167 120.300 -0.406 0.000 2.328 161 Y HA 0.541 4.465 4.550 -1.045 0.000 0.336 161 Y C -1.976 173.924 175.900 -0.000 0.000 0.960 161 Y CA -1.486 56.479 58.100 -0.225 0.000 1.134 161 Y CB 0.600 39.025 38.460 -0.058 0.000 1.166 161 Y HN 0.423 nan 8.280 nan 0.000 0.464 162 Y N 5.075 124.918 120.300 -0.761 0.000 2.334 162 Y HA 0.294 4.216 4.550 -1.047 0.000 0.336 162 Y C 0.312 175.708 175.900 -0.841 0.000 0.960 162 Y CA -1.596 55.965 58.100 -0.898 0.000 1.164 162 Y CB 0.826 38.634 38.460 -1.087 0.000 1.155 162 Y HN 0.652 nan 8.280 nan 0.000 0.478 163 N N 2.386 120.771 118.700 -0.525 0.000 2.399 163 N HA 0.183 4.295 4.740 -1.047 0.000 0.250 163 N C 0.034 175.581 175.510 0.061 0.000 1.272 163 N CA -0.228 52.692 53.050 -0.217 0.000 0.928 163 N CB 0.716 39.187 38.487 -0.026 0.000 1.158 163 N HN 0.589 nan 8.380 nan 0.000 0.463 164 R N 0.161 120.704 120.500 0.073 0.000 2.637 164 R HA 0.125 3.837 4.340 -1.047 0.000 0.269 164 R C -0.595 175.752 176.300 0.079 0.000 1.089 164 R CA -0.222 55.932 56.100 0.090 0.000 1.177 164 R CB 0.277 30.618 30.300 0.068 0.000 1.091 164 R HN 0.533 nan 8.270 nan 0.000 0.540 165 D N 0.466 120.907 120.400 0.069 0.000 2.392 165 D HA 0.234 4.245 4.640 -1.047 0.000 0.228 165 D C -1.002 175.320 176.300 0.037 0.000 1.074 165 D CA 0.004 54.025 54.000 0.035 0.000 0.838 165 D CB 0.815 41.617 40.800 0.003 0.000 1.067 165 D HN 0.432 nan 8.370 nan 0.000 0.511 172 L N 6.008 127.310 121.223 0.132 0.000 2.418 172 L HA 0.586 4.298 4.340 -1.047 0.000 0.274 172 L C 1.436 178.390 176.870 0.139 0.000 1.135 172 L CA 1.119 56.046 54.840 0.144 0.000 0.870 172 L CB 0.529 42.713 42.059 0.209 0.000 1.154 172 L HN 0.850 nan 8.230 nan 0.000 0.462 173 G N 3.372 112.218 108.800 0.076 0.000 2.443 173 G HA2 0.358 3.690 3.960 -1.047 0.000 0.219 173 G HA3 0.358 3.690 3.960 -1.047 0.000 0.219 173 G C 0.600 175.560 174.900 0.100 0.000 1.131 173 G CA 0.624 45.755 45.100 0.052 0.000 0.775 173 G HN 1.173 nan 8.290 nan 0.000 0.547 174 G N -2.063 106.794 108.800 0.094 0.000 2.320 174 G HA2 0.466 3.797 3.960 -1.047 0.000 0.297 174 G HA3 0.466 3.797 3.960 -1.047 0.000 0.297 174 G C -1.962 173.033 174.900 0.158 0.000 1.344 174 G CA -0.365 44.774 45.100 0.066 0.000 0.851 174 G HN 0.412 nan 8.290 nan 0.000 0.567 175 Q N -0.603 119.295 119.800 0.164 0.000 2.352 175 Q HA 0.573 4.285 4.340 -1.047 0.000 0.270 175 Q C -1.835 174.110 176.000 -0.091 0.000 1.006 175 Q CA -0.798 55.051 55.803 0.076 0.000 0.880 175 Q CB 2.632 31.459 28.738 0.149 0.000 1.392 175 Q HN 0.847 nan 8.270 nan 0.000 0.401 176 I N 3.149 123.552 120.570 -0.279 0.000 2.460 176 I HA 0.582 4.124 4.170 -1.047 0.000 0.298 176 I C -1.354 174.581 176.117 -0.303 0.000 0.989 176 I CA -0.805 60.166 61.300 -0.548 0.000 1.173 176 I CB 1.549 38.909 38.000 -1.066 0.000 1.338 176 I HN 0.427 nan 8.210 nan 0.000 0.456 177 V N 7.944 127.736 119.914 -0.204 0.000 2.448 177 V HA 0.388 3.880 4.120 -1.047 0.000 0.295 177 V C -0.159 175.922 176.094 -0.022 0.000 1.025 177 V CA -0.637 61.635 62.300 -0.047 0.000 0.859 177 V CB 1.569 33.449 31.823 0.096 0.000 0.988 177 V HN 0.538 nan 8.190 nan 0.000 0.431 178 L N 4.446 125.677 121.223 0.014 0.000 2.264 178 L HA 0.683 4.394 4.340 -1.047 0.000 0.289 178 L C 1.199 178.180 176.870 0.184 0.000 1.044 178 L CA 0.290 55.217 54.840 0.145 0.000 0.807 178 L CB 1.178 43.322 42.059 0.141 0.000 1.192 178 L HN 0.964 nan 8.230 nan 0.000 0.425 179 G N 2.121 111.080 108.800 0.264 0.000 2.176 179 G HA2 -0.048 3.283 3.960 -1.047 0.000 0.232 179 G HA3 -0.048 3.283 3.960 -1.047 0.000 0.232 179 G C 0.232 175.221 174.900 0.148 0.000 0.986 179 G CA -0.169 45.052 45.100 0.201 0.000 0.643 179 G HN 1.205 nan 8.290 nan 0.000 0.522 180 G N -1.375 107.508 108.800 0.139 0.000 2.335 180 G HA2 0.773 4.104 3.960 -1.047 0.000 0.291 180 G HA3 0.773 4.104 3.960 -1.047 0.000 0.291 180 G C -0.337 174.658 174.900 0.158 0.000 1.261 180 G CA 0.851 46.026 45.100 0.125 0.000 0.871 180 G HN 1.800 nan 8.290 nan 0.000 0.491 181 S N -1.158 114.679 115.700 0.228 0.000 2.751 181 S HA 0.750 4.592 4.470 -1.047 0.000 0.310 181 S C -1.623 173.189 174.600 0.353 0.000 1.128 181 S CA -0.465 57.970 58.200 0.392 0.000 0.931 181 S CB 2.543 66.051 63.200 0.514 0.000 1.177 181 S HN 0.727 nan 8.310 nan 0.000 0.530 182 D N 0.464 121.103 120.400 0.399 0.000 2.454 182 D HA 0.470 4.482 4.640 -1.047 0.000 0.247 182 D C -2.121 174.119 176.300 -0.100 0.000 1.129 182 D CA -2.333 51.773 54.000 0.178 0.000 0.877 182 D CB 1.580 42.533 40.800 0.254 0.000 1.082 182 D HN 0.100 nan 8.370 nan 0.000 0.537 183 P HA -0.172 nan 4.420 nan 0.000 0.220 183 P C 1.187 178.028 177.300 -0.765 0.000 1.144 183 P CA 1.072 63.643 63.100 -0.881 0.000 0.800 183 P CB 0.047 31.449 31.700 -0.496 0.000 0.772 184 Q N -1.344 118.136 119.800 -0.534 0.000 2.488 184 Q HA -0.150 3.562 4.340 -1.047 0.000 0.211 184 Q C 0.661 176.228 176.000 -0.722 0.000 0.967 184 Q CA 1.390 56.842 55.803 -0.584 0.000 0.926 184 Q CB -0.707 27.702 28.738 -0.548 0.000 0.992 184 Q HN 0.417 nan 8.270 nan 0.000 0.506 185 H N -0.998 117.823 119.070 -0.415 0.000 3.058 185 H HA 0.208 4.137 4.556 -1.046 0.000 0.266 185 H C -0.801 174.409 175.328 -0.198 0.000 1.135 185 H CA -0.405 55.410 56.048 -0.388 0.000 1.174 185 H CB 0.624 30.108 29.762 -0.464 0.000 1.581 185 H HN 0.400 nan 8.280 nan 0.000 0.553 186 Y N -0.651 119.436 120.300 -0.355 0.000 2.669 186 Y HA 0.565 4.487 4.550 -1.047 0.000 0.335 186 Y C -0.971 174.773 175.900 -0.261 0.000 1.116 186 Y CA -1.635 56.280 58.100 -0.309 0.000 1.081 186 Y CB 1.236 39.357 38.460 -0.565 0.000 1.297 186 Y HN 0.032 nan 8.280 nan 0.000 0.484 187 E N 0.704 120.878 120.200 -0.043 0.000 2.369 187 E HA 0.654 4.375 4.350 -1.047 0.000 0.270 187 E C 0.152 176.734 176.600 -0.030 0.000 0.909 187 E CA -0.887 55.449 56.400 -0.108 0.000 0.775 187 E CB 2.083 31.739 29.700 -0.074 0.000 1.270 187 E HN 1.421 nan 8.360 nan 0.000 0.445 188 G N 1.915 110.676 108.800 -0.064 0.000 2.552 188 G HA2 -0.258 3.074 3.960 -1.047 0.000 0.265 188 G HA3 -0.258 3.074 3.960 -1.047 0.000 0.265 188 G C -0.685 174.177 174.900 -0.064 0.000 1.234 188 G CA 0.045 45.116 45.100 -0.048 0.000 0.944 188 G HN 0.732 nan 8.290 nan 0.000 0.568 189 N N -0.735 117.873 118.700 -0.152 0.000 2.453 189 N HA 0.657 4.768 4.740 -1.047 0.000 0.290 189 N C -0.645 174.569 175.510 -0.495 0.000 1.250 189 N CA -0.604 52.320 53.050 -0.210 0.000 0.815 189 N CB 1.166 39.597 38.487 -0.094 0.000 1.381 189 N HN 0.287 nan 8.380 nan 0.000 0.510 190 F N 0.617 120.358 119.950 -0.348 0.000 2.450 190 F HA 0.182 4.080 4.527 -1.048 0.000 0.339 190 F C 0.859 176.252 175.800 -0.679 0.000 1.146 190 F CA 0.336 57.988 58.000 -0.579 0.000 1.267 190 F CB 0.378 38.873 39.000 -0.842 0.000 1.178 190 F HN 0.279 nan 8.300 nan 0.000 0.585 191 H N 0.306 119.359 119.070 -0.030 0.000 2.495 191 H HA 0.440 4.368 4.556 -1.048 0.000 0.348 191 H C -1.328 173.916 175.328 -0.140 0.000 1.113 191 H CA -0.742 55.325 56.048 0.031 0.000 1.195 191 H CB 1.219 31.075 29.762 0.158 0.000 1.521 191 H HN 0.436 nan 8.280 nan 0.000 0.509 192 Y N 1.394 121.815 120.300 0.202 0.000 2.528 192 Y HA 0.514 4.436 4.550 -1.048 0.000 0.335 192 Y C -0.559 175.376 175.900 0.059 0.000 1.093 192 Y CA -0.954 57.173 58.100 0.045 0.000 1.134 192 Y CB 1.278 39.737 38.460 -0.002 0.000 1.253 192 Y HN 0.388 nan 8.280 nan 0.000 0.478 193 I N 1.268 121.928 120.570 0.150 0.000 2.569 193 I HA 0.226 3.767 4.170 -1.047 0.000 0.290 193 I C -0.564 175.602 176.117 0.080 0.000 1.088 193 I CA -0.703 60.660 61.300 0.104 0.000 1.047 193 I CB 1.732 39.781 38.000 0.081 0.000 1.237 193 I HN 0.552 nan 8.210 nan 0.000 0.421 194 N N 4.792 123.531 118.700 0.066 0.000 2.508 194 N HA 0.378 4.489 4.740 -1.047 0.000 0.264 194 N C -0.639 174.896 175.510 0.041 0.000 1.216 194 N CA -0.562 52.517 53.050 0.048 0.000 0.943 194 N CB 0.776 39.279 38.487 0.026 0.000 1.113 194 N HN 0.395 nan 8.380 nan 0.000 0.447 195 L N 2.705 123.951 121.223 0.039 0.000 2.461 195 L HA 0.013 3.725 4.340 -1.047 0.000 0.272 195 L C 1.805 178.659 176.870 -0.026 0.000 1.197 195 L CA -0.064 54.783 54.840 0.012 0.000 0.836 195 L CB 0.515 42.547 42.059 -0.046 0.000 1.105 195 L HN 0.638 nan 8.230 nan 0.000 0.477 196 I N 1.188 121.737 120.570 -0.034 0.000 2.226 196 I HA -0.202 3.340 4.170 -1.047 0.000 0.245 196 I C 0.862 176.935 176.117 -0.073 0.000 1.100 196 I CA 1.509 62.785 61.300 -0.041 0.000 1.374 196 I CB -0.082 37.898 38.000 -0.032 0.000 1.057 196 I HN 0.673 nan 8.210 nan 0.000 0.413 197 K N -1.105 119.220 120.400 -0.126 0.000 2.556 197 K HA 0.349 4.041 4.320 -1.047 0.000 0.274 197 K C -0.536 175.874 176.600 -0.316 0.000 0.966 197 K CA -0.744 55.440 56.287 -0.173 0.000 0.865 197 K CB 1.388 33.797 32.500 -0.151 0.000 1.444 197 K HN -0.323 nan 8.250 nan 0.000 0.433 198 T N -0.096 114.259 114.554 -0.332 0.000 2.932 198 T HA 0.377 4.099 4.350 -1.047 0.000 0.312 198 T C 1.097 175.327 174.700 -0.784 0.000 1.071 198 T CA 1.895 63.648 62.100 -0.578 0.000 1.128 198 T CB -0.002 68.696 68.868 -0.285 0.000 0.984 198 T HN 1.009 nan 8.240 nan 0.000 0.549 199 G N 1.739 109.565 108.800 -1.623 0.000 2.284 199 G HA2 -0.074 3.258 3.960 -1.047 0.000 0.201 199 G HA3 -0.074 3.258 3.960 -1.047 0.000 0.201 199 G C 0.014 174.404 174.900 -0.850 0.000 0.998 199 G CA 0.028 44.515 45.100 -1.022 0.000 0.651 199 G HN 1.307 nan 8.290 nan 0.000 0.489 200 V N 0.052 119.369 119.914 -0.995 0.000 2.891 200 V HA 0.661 4.153 4.120 -1.047 0.000 0.304 200 V C -1.179 174.762 176.094 -0.255 0.000 1.171 200 V CA -1.073 61.010 62.300 -0.361 0.000 0.943 200 V CB 1.276 33.014 31.823 -0.143 0.000 1.037 200 V HN 0.426 nan 8.190 nan 0.000 0.427 201 W N 5.198 126.627 121.300 0.215 0.000 1.438 201 W HA 0.493 4.523 4.660 -1.051 0.000 0.455 201 W C 0.484 177.086 176.519 0.139 0.000 0.656 201 W CA -0.002 57.498 57.345 0.258 0.000 2.049 201 W CB 0.177 29.815 29.460 0.297 0.000 1.683 201 W HN 0.632 nan 8.180 nan 0.000 0.228 202 Q N 2.823 122.754 119.800 0.219 0.000 2.337 202 Q HA 0.570 4.282 4.340 -1.047 0.000 0.270 202 Q C -0.481 175.570 176.000 0.085 0.000 1.043 202 Q CA -0.753 55.128 55.803 0.130 0.000 0.794 202 Q CB 1.676 30.454 28.738 0.067 0.000 1.281 202 Q HN 0.453 nan 8.270 nan 0.000 0.446 203 I N -0.685 119.929 120.570 0.072 0.000 3.067 203 I HA 0.604 4.146 4.170 -1.047 0.000 0.312 203 I C -0.747 175.380 176.117 0.017 0.000 1.073 203 I CA -1.301 60.025 61.300 0.042 0.000 1.016 203 I CB 1.906 39.934 38.000 0.047 0.000 1.227 203 I HN 0.497 nan 8.210 nan 0.000 0.456 204 Q N 2.584 122.384 119.800 0.000 0.000 2.288 204 Q HA 0.476 4.188 4.340 -1.047 0.000 0.254 204 Q C -1.062 174.908 176.000 -0.049 0.000 0.932 204 Q CA 0.072 55.864 55.803 -0.019 0.000 0.902 204 Q CB 1.262 29.984 28.738 -0.027 0.000 1.203 204 Q HN 0.757 nan 8.270 nan 0.000 0.415 205 M N 3.702 123.264 119.600 -0.064 0.000 2.393 205 M HA 0.361 4.212 4.480 -1.047 0.000 0.316 205 M C -0.416 175.812 176.300 -0.119 0.000 1.087 205 M CA -0.244 54.990 55.300 -0.110 0.000 0.937 205 M CB 1.335 33.848 32.600 -0.145 0.000 1.668 205 M HN 0.670 nan 8.290 nan 0.000 0.438 206 K N 1.959 122.254 120.400 -0.174 0.000 2.361 206 K HA 0.399 4.091 4.320 -1.047 0.000 0.194 206 K C 0.177 176.762 176.600 -0.024 0.000 1.032 206 K CA 0.107 56.313 56.287 -0.134 0.000 1.048 206 K CB 0.904 33.221 32.500 -0.305 0.000 0.842 206 K HN 0.843 nan 8.250 nan 0.000 0.526 207 G N 0.100 108.879 108.800 -0.036 0.000 2.404 207 G HA2 0.284 3.615 3.960 -1.047 0.000 0.298 207 G HA3 0.284 3.615 3.960 -1.047 0.000 0.298 207 G C -1.886 172.930 174.900 -0.140 0.000 1.577 207 G CA -0.786 44.288 45.100 -0.043 0.000 0.847 207 G HN -0.132 nan 8.290 nan 0.000 0.598 208 V N 1.108 120.884 119.914 -0.229 0.000 2.443 208 V HA 0.671 4.162 4.120 -1.047 0.000 0.293 208 V C 0.096 176.021 176.094 -0.281 0.000 1.021 208 V CA -0.694 61.362 62.300 -0.406 0.000 0.848 208 V CB 1.575 33.041 31.823 -0.595 0.000 0.998 208 V HN 0.824 nan 8.190 nan 0.000 0.424 209 S N 3.586 119.107 115.700 -0.298 0.000 2.509 209 S HA 0.697 4.538 4.470 -1.047 0.000 0.297 209 S C -0.317 174.163 174.600 -0.201 0.000 1.118 209 S CA -0.594 57.489 58.200 -0.197 0.000 1.074 209 S CB 1.960 65.067 63.200 -0.155 0.000 1.038 209 S HN 0.448 nan 8.310 nan 0.000 0.498 210 V N 2.978 122.816 119.914 -0.126 0.000 2.398 210 V HA 0.723 4.215 4.120 -1.047 0.000 0.286 210 V C 1.026 177.089 176.094 -0.052 0.000 1.026 210 V CA 0.240 62.486 62.300 -0.090 0.000 0.868 210 V CB 0.427 32.211 31.823 -0.066 0.000 0.982 210 V HN 1.236 nan 8.190 nan 0.000 0.443 211 G N 4.769 113.552 108.800 -0.028 0.000 2.578 211 G HA2 -0.275 3.057 3.960 -1.047 0.000 0.284 211 G HA3 -0.275 3.057 3.960 -1.047 0.000 0.284 211 G C 0.724 175.600 174.900 -0.039 0.000 1.283 211 G CA 0.311 45.400 45.100 -0.017 0.000 0.944 211 G HN 1.660 nan 8.290 nan 0.000 0.558 212 S N -0.408 115.271 115.700 -0.035 0.000 2.763 212 S HA 0.515 4.356 4.470 -1.047 0.000 0.237 212 S C 0.604 175.173 174.600 -0.052 0.000 0.966 212 S CA 0.820 58.991 58.200 -0.048 0.000 1.017 212 S CB -0.539 62.636 63.200 -0.042 0.000 0.780 212 S HN 1.962 nan 8.310 nan 0.000 0.476 213 S N 0.273 115.943 115.700 -0.050 0.000 2.500 213 S HA 0.539 4.381 4.470 -1.047 0.000 0.301 213 S C -0.400 174.165 174.600 -0.059 0.000 1.092 213 S CA -0.741 57.430 58.200 -0.047 0.000 1.030 213 S CB 1.364 64.544 63.200 -0.033 0.000 1.031 213 S HN 0.179 nan 8.310 nan 0.000 0.483 214 T N 4.337 118.858 114.554 -0.054 0.000 3.176 214 T HA 0.210 3.931 4.350 -1.047 0.000 0.301 214 T C 1.087 175.762 174.700 -0.042 0.000 1.115 214 T CA -0.537 61.527 62.100 -0.060 0.000 1.027 214 T CB -0.147 68.692 68.868 -0.048 0.000 1.063 214 T HN 0.496 nan 8.240 nan 0.000 0.669 215 L N 2.171 123.366 121.223 -0.047 0.000 2.217 215 L HA 0.259 3.971 4.340 -1.047 0.000 0.211 215 L C 0.611 177.483 176.870 0.002 0.000 1.107 215 L CA 1.421 56.248 54.840 -0.021 0.000 0.783 215 L CB -0.301 41.745 42.059 -0.023 0.000 0.919 215 L HN 0.534 nan 8.230 nan 0.000 0.442 216 L N -2.685 118.533 121.223 -0.008 0.000 2.376 216 L HA 0.239 3.950 4.340 -1.047 0.000 0.258 216 L C 0.693 177.576 176.870 0.023 0.000 1.013 216 L CA -0.579 54.288 54.840 0.044 0.000 0.822 216 L CB 2.570 44.694 42.059 0.109 0.000 1.388 216 L HN -0.029 nan 8.230 nan 0.000 0.413 217 c N 0.467 119.120 118.600 0.088 0.000 4.331 217 c HA -0.158 3.784 4.570 -1.047 0.000 0.293 217 c C 1.665 175.770 174.090 0.025 0.000 1.436 217 c CA 0.985 57.355 56.329 0.068 0.000 1.993 217 c CB -1.882 40.616 42.510 -0.019 0.000 1.266 217 c HN 1.022 nan 8.230 nan 0.000 0.795 218 E N -0.024 120.193 120.200 0.028 0.000 2.204 218 E HA -0.140 3.581 4.350 -1.047 0.000 0.195 218 E C 1.063 177.676 176.600 0.021 0.000 0.990 218 E CA 1.489 57.900 56.400 0.018 0.000 0.821 218 E CB -0.088 29.622 29.700 0.017 0.000 0.750 218 E HN 0.782 nan 8.360 nan 0.000 0.477 219 D N 0.090 120.506 120.400 0.027 0.000 2.427 219 D HA 0.177 4.189 4.640 -1.047 0.000 0.224 219 D C 0.427 176.739 176.300 0.021 0.000 1.157 219 D CA 0.334 54.348 54.000 0.023 0.000 0.828 219 D CB 0.735 41.551 40.800 0.026 0.000 0.974 219 D HN 0.140 nan 8.370 nan 0.000 0.498 220 G N 0.905 109.715 108.800 0.016 0.000 2.716 220 G HA2 -0.093 3.239 3.960 -1.047 0.000 0.686 220 G HA3 -0.093 3.239 3.960 -1.047 0.000 0.686 220 G C 0.011 174.933 174.900 0.036 0.000 1.337 220 G CA -0.656 44.449 45.100 0.007 0.000 0.829 220 G HN 0.495 nan 8.290 nan 0.000 0.599 221 c N 0.231 118.852 118.600 0.035 0.000 3.293 221 c HA 0.869 4.811 4.570 -1.047 0.000 0.362 221 c C -0.035 174.104 174.090 0.082 0.000 1.539 221 c CA -1.393 54.994 56.329 0.097 0.000 1.201 221 c CB 0.835 43.465 42.510 0.200 0.000 1.770 221 c HN 1.147 nan 8.230 nan 0.000 0.440 222 L N 1.576 122.885 121.223 0.142 0.000 2.360 222 L HA 0.727 4.438 4.340 -1.047 0.000 0.271 222 L C 0.307 177.271 176.870 0.156 0.000 1.057 222 L CA -0.395 54.514 54.840 0.114 0.000 0.803 222 L CB 1.457 43.575 42.059 0.099 0.000 1.207 222 L HN 1.045 nan 8.230 nan 0.000 0.445 223 A N 3.109 125.980 122.820 0.085 0.000 2.410 223 A HA 0.551 4.242 4.320 -1.047 0.000 0.289 223 A C -1.032 176.594 177.584 0.070 0.000 1.200 223 A CA -0.456 51.619 52.037 0.064 0.000 0.751 223 A CB 1.106 20.065 19.000 -0.068 0.000 1.161 223 A HN 0.544 nan 8.150 nan 0.000 0.459 224 L N 3.740 125.024 121.223 0.102 0.000 2.319 224 L HA 0.512 4.224 4.340 -1.047 0.000 0.280 224 L C -0.450 176.481 176.870 0.101 0.000 1.099 224 L CA 0.242 55.155 54.840 0.122 0.000 0.828 224 L CB 1.227 43.359 42.059 0.123 0.000 1.150 224 L HN 0.404 nan 8.230 nan 0.000 0.442 225 V N 4.912 124.927 119.914 0.168 0.000 2.334 225 V HA 0.319 3.811 4.120 -1.047 0.000 0.267 225 V C -0.447 175.738 176.094 0.152 0.000 1.040 225 V CA -0.454 61.943 62.300 0.162 0.000 0.866 225 V CB 0.803 32.764 31.823 0.231 0.000 1.019 225 V HN 0.733 nan 8.190 nan 0.000 0.468 226 D N 3.509 123.944 120.400 0.059 0.000 2.408 226 D HA 0.196 4.208 4.640 -1.047 0.000 0.261 226 D C 1.313 177.586 176.300 -0.046 0.000 1.190 226 D CA -0.116 53.891 54.000 0.012 0.000 0.910 226 D CB 1.783 42.621 40.800 0.064 0.000 1.097 226 D HN 0.586 nan 8.370 nan 0.000 0.522 227 T N -0.445 113.980 114.554 -0.215 0.000 3.007 227 T HA 0.010 3.731 4.350 -1.047 0.000 0.270 227 T C 1.772 176.497 174.700 0.042 0.000 1.107 227 T CA 0.767 62.705 62.100 -0.271 0.000 1.118 227 T CB 0.070 68.374 68.868 -0.941 0.000 0.889 227 T HN 0.289 nan 8.240 nan 0.000 0.506 228 G N 0.927 109.734 108.800 0.012 0.000 2.712 228 G HA2 0.449 3.781 3.960 -1.047 0.000 0.212 228 G HA3 0.449 3.781 3.960 -1.047 0.000 0.212 228 G C 0.574 175.507 174.900 0.055 0.000 1.142 228 G CA 0.056 45.182 45.100 0.043 0.000 0.789 228 G HN 0.819 nan 8.290 nan 0.000 0.535 229 A N 0.321 123.179 122.820 0.063 0.000 2.328 229 A HA 0.598 4.290 4.320 -1.047 0.000 0.284 229 A C 1.479 179.070 177.584 0.011 0.000 1.160 229 A CA 0.049 52.117 52.037 0.052 0.000 0.818 229 A CB 0.834 19.882 19.000 0.081 0.000 1.087 229 A HN 0.115 nan 8.150 nan 0.000 0.504 230 S N 0.883 116.489 115.700 -0.157 0.000 2.382 230 S HA -0.016 3.825 4.470 -1.047 0.000 0.228 230 S C 0.100 174.461 174.600 -0.399 0.000 1.027 230 S CA 1.403 59.358 58.200 -0.409 0.000 0.991 230 S CB -0.355 62.263 63.200 -0.970 0.000 0.823 230 S HN 0.702 nan 8.310 nan 0.000 0.469 231 Y N -0.470 119.926 120.300 0.161 0.000 2.630 231 Y HA 0.560 4.475 4.550 -1.058 0.000 0.337 231 Y C 0.144 176.155 175.900 0.184 0.000 1.051 231 Y CA -1.868 56.351 58.100 0.199 0.000 1.121 231 Y CB 0.396 38.963 38.460 0.177 0.000 1.299 231 Y HN -0.090 nan 8.280 nan 0.000 0.498 232 I N 2.025 122.839 120.570 0.407 0.000 2.496 232 I HA 0.232 3.773 4.170 -1.047 0.000 0.285 232 I C -0.091 176.222 176.117 0.327 0.000 1.080 232 I CA 0.126 61.605 61.300 0.299 0.000 1.404 232 I CB 0.520 38.682 38.000 0.270 0.000 1.403 232 I HN 0.658 nan 8.210 nan 0.000 0.539 233 S N 4.599 120.452 115.700 0.255 0.000 2.566 233 S HA 0.915 4.756 4.470 -1.047 0.000 0.298 233 S C -0.439 174.133 174.600 -0.047 0.000 1.083 233 S CA -0.680 57.607 58.200 0.145 0.000 0.978 233 S CB 2.196 65.472 63.200 0.127 0.000 1.073 233 S HN 0.765 nan 8.310 nan 0.000 0.491 234 G N 0.656 109.217 108.800 -0.398 0.000 2.680 234 G HA2 0.620 3.952 3.960 -1.047 0.000 0.290 234 G HA3 0.620 3.952 3.960 -1.047 0.000 0.290 234 G C -0.363 174.187 174.900 -0.584 0.000 1.355 234 G CA -0.553 43.890 45.100 -1.095 0.000 0.903 234 G HN 1.316 nan 8.290 nan 0.000 0.474 235 S N -0.625 114.739 115.700 -0.559 0.000 2.560 235 S HA 0.086 3.928 4.470 -1.047 0.000 0.276 235 S C 1.522 176.005 174.600 -0.196 0.000 1.350 235 S CA 0.754 58.795 58.200 -0.266 0.000 1.024 235 S CB 0.730 63.813 63.200 -0.194 0.000 0.864 235 S HN 0.589 nan 8.310 nan 0.000 0.536 236 T N 2.132 116.631 114.554 -0.091 0.000 2.699 236 T HA -0.179 3.543 4.350 -1.047 0.000 0.268 236 T C 2.257 176.934 174.700 -0.037 0.000 1.036 236 T CA 2.032 64.112 62.100 -0.034 0.000 1.147 236 T CB -0.887 67.979 68.868 -0.003 0.000 0.862 236 T HN 0.927 nan 8.240 nan 0.000 0.446 237 S N 1.061 116.732 115.700 -0.048 0.000 2.368 237 S HA -0.058 3.783 4.470 -1.047 0.000 0.224 237 S C 2.346 176.924 174.600 -0.037 0.000 1.029 237 S CA 1.209 59.393 58.200 -0.027 0.000 0.988 237 S CB -0.557 62.635 63.200 -0.013 0.000 0.838 237 S HN 0.345 nan 8.310 nan 0.000 0.462 238 S N 1.834 117.480 115.700 -0.089 0.000 2.356 238 S HA 0.050 3.892 4.470 -1.047 0.000 0.223 238 S C 1.816 176.367 174.600 -0.082 0.000 1.032 238 S CA 1.225 59.386 58.200 -0.065 0.000 1.005 238 S CB -0.446 62.621 63.200 -0.222 0.000 0.867 238 S HN 0.392 nan 8.310 nan 0.000 0.449 239 I N 1.985 122.440 120.570 -0.192 0.000 2.286 239 I HA -0.112 3.429 4.170 -1.047 0.000 0.248 239 I C 2.303 178.307 176.117 -0.187 0.000 1.115 239 I CA 1.125 62.314 61.300 -0.184 0.000 1.392 239 I CB -1.495 36.403 38.000 -0.171 0.000 1.065 239 I HN 0.366 nan 8.210 nan 0.000 0.418 240 E N 0.662 120.819 120.200 -0.071 0.000 2.070 240 E HA -0.300 3.421 4.350 -1.047 0.000 0.197 240 E C 2.198 178.770 176.600 -0.047 0.000 1.004 240 E CA 1.839 58.230 56.400 -0.015 0.000 0.805 240 E CB -0.092 29.629 29.700 0.035 0.000 0.744 240 E HN 0.403 nan 8.360 nan 0.000 0.451 241 K N 0.631 121.014 120.400 -0.028 0.000 2.062 241 K HA -0.154 3.538 4.320 -1.047 0.000 0.205 241 K C 2.188 178.774 176.600 -0.024 0.000 1.051 241 K CA 0.741 57.023 56.287 -0.009 0.000 0.941 241 K CB -0.121 32.391 32.500 0.021 0.000 0.719 241 K HN 0.029 nan 8.250 nan 0.000 0.440 242 L N 0.790 121.995 121.223 -0.030 0.000 2.042 242 L HA -0.126 3.585 4.340 -1.047 0.000 0.210 242 L C 1.963 178.767 176.870 -0.110 0.000 1.076 242 L CA 1.750 56.564 54.840 -0.043 0.000 0.749 242 L CB -0.321 41.743 42.059 0.008 0.000 0.893 242 L HN 0.295 nan 8.230 nan 0.000 0.432 243 M N -1.090 118.385 119.600 -0.208 0.000 2.288 243 M HA -0.054 3.797 4.480 -1.047 0.000 0.266 243 M C 2.124 178.365 176.300 -0.097 0.000 1.072 243 M CA 0.931 56.071 55.300 -0.267 0.000 1.132 243 M CB -1.097 31.082 32.600 -0.701 0.000 1.386 243 M HN 0.332 nan 8.290 nan 0.000 0.432 244 E N 1.052 121.217 120.200 -0.057 0.000 2.051 244 E HA -0.107 3.614 4.350 -1.047 0.000 0.192 244 E C 1.902 178.498 176.600 -0.006 0.000 0.991 244 E CA 1.672 58.067 56.400 -0.008 0.000 0.799 244 E CB -0.041 29.659 29.700 0.001 0.000 0.748 244 E HN 0.383 nan 8.360 nan 0.000 0.449 245 A N 0.544 123.354 122.820 -0.017 0.000 2.019 245 A HA -0.108 3.584 4.320 -1.047 0.000 0.219 245 A C 2.350 179.935 177.584 0.001 0.000 1.164 245 A CA 1.138 53.170 52.037 -0.009 0.000 0.644 245 A CB -0.401 18.589 19.000 -0.018 0.000 0.805 245 A HN 0.304 nan 8.150 nan 0.000 0.449 246 L N -2.155 119.068 121.223 -0.001 0.000 2.513 246 L HA 0.253 3.964 4.340 -1.047 0.000 0.222 246 L C 1.612 178.509 176.870 0.045 0.000 1.096 246 L CA 0.542 55.402 54.840 0.033 0.000 0.857 246 L CB -0.032 42.054 42.059 0.044 0.000 1.026 246 L HN 0.538 nan 8.230 nan 0.000 0.469 247 G N 0.679 109.498 108.800 0.032 0.000 2.137 247 G HA2 -0.213 3.118 3.960 -1.047 0.000 0.237 247 G HA3 -0.213 3.118 3.960 -1.047 0.000 0.237 247 G C 0.245 175.182 174.900 0.061 0.000 1.002 247 G CA 0.048 45.173 45.100 0.043 0.000 0.702 247 G HN 0.466 nan 8.290 nan 0.000 0.515 248 A N -0.734 122.126 122.820 0.068 0.000 2.286 248 A HA 0.836 4.527 4.320 -1.047 0.000 0.286 248 A C 0.294 177.994 177.584 0.192 0.000 1.097 248 A CA -0.016 52.093 52.037 0.122 0.000 0.821 248 A CB 0.792 19.858 19.000 0.111 0.000 1.076 248 A HN 0.326 nan 8.150 nan 0.000 0.490 249 K N 0.730 121.248 120.400 0.196 0.000 2.164 249 K HA 0.371 4.062 4.320 -1.047 0.000 0.258 249 K C -0.284 176.357 176.600 0.068 0.000 0.951 249 K CA -0.373 55.995 56.287 0.137 0.000 0.844 249 K CB 1.555 34.083 32.500 0.046 0.000 1.099 249 K HN 0.617 nan 8.250 nan 0.000 0.435 250 K N 3.200 123.534 120.400 -0.110 0.000 2.312 250 K HA 0.183 3.874 4.320 -1.047 0.000 0.287 250 K C -0.324 176.065 176.600 -0.351 0.000 1.062 250 K CA -0.169 55.790 56.287 -0.547 0.000 0.934 250 K CB 0.522 32.737 32.500 -0.474 0.000 1.027 250 K HN 0.464 nan 8.250 nan 0.000 0.478 251 R N 2.607 122.876 120.500 -0.386 0.000 2.606 251 R HA 0.179 3.890 4.340 -1.047 0.000 0.249 251 R C 1.132 177.231 176.300 -0.335 0.000 1.127 251 R CA -0.799 55.136 56.100 -0.275 0.000 1.133 251 R CB 0.307 30.493 30.300 -0.190 0.000 1.243 251 R HN 0.490 nan 8.270 nan 0.000 0.558 252 L N 0.229 121.218 121.223 -0.389 0.000 2.141 252 L HA -0.051 3.660 4.340 -1.047 0.000 0.209 252 L C 0.894 177.443 176.870 -0.536 0.000 1.094 252 L CA 1.960 56.447 54.840 -0.587 0.000 0.763 252 L CB -0.020 41.483 42.059 -0.927 0.000 0.908 252 L HN 0.536 nan 8.230 nan 0.000 0.437 253 F N -1.218 118.687 119.950 -0.076 0.000 2.746 253 F HA 0.297 4.223 4.527 -1.001 0.000 0.320 253 F C 0.359 176.154 175.800 -0.008 0.000 1.097 253 F CA -0.920 57.072 58.000 -0.013 0.000 1.195 253 F CB -0.036 38.981 39.000 0.028 0.000 1.056 253 F HN 0.178 nan 8.300 nan 0.000 0.562 254 D N -2.155 118.224 120.400 -0.035 0.000 2.768 254 D HA 0.218 4.230 4.640 -1.047 0.000 0.327 254 D C -1.510 174.589 176.300 -0.334 0.000 1.302 254 D CA -0.468 53.387 54.000 -0.242 0.000 0.897 254 D CB 1.468 42.202 40.800 -0.110 0.000 1.420 254 D HN -0.130 nan 8.370 nan 0.000 0.494 255 Y N -0.931 119.223 120.300 -0.243 0.000 2.524 255 Y HA 0.567 4.488 4.550 -1.049 0.000 0.344 255 Y C 0.129 175.995 175.900 -0.057 0.000 1.012 255 Y CA -0.683 57.346 58.100 -0.118 0.000 1.068 255 Y CB 2.308 40.707 38.460 -0.102 0.000 1.249 255 Y HN 0.469 nan 8.280 nan 0.000 0.468 256 V N 0.273 120.282 119.914 0.157 0.000 3.049 256 V HA 0.946 4.437 4.120 -1.047 0.000 0.309 256 V C -1.119 175.037 176.094 0.102 0.000 1.148 256 V CA -1.084 61.276 62.300 0.101 0.000 0.990 256 V CB 1.228 33.078 31.823 0.046 0.000 1.039 256 V HN 0.691 nan 8.190 nan 0.000 0.430 257 V N -0.326 119.636 119.914 0.081 0.000 3.040 257 V HA 0.694 4.185 4.120 -1.047 0.000 0.312 257 V C -0.236 175.883 176.094 0.041 0.000 1.115 257 V CA -1.230 61.108 62.300 0.064 0.000 0.998 257 V CB 1.742 33.605 31.823 0.067 0.000 1.042 257 V HN 0.983 nan 8.190 nan 0.000 0.433 258 K N 0.976 121.396 120.400 0.035 0.000 2.451 258 K HA 0.213 3.905 4.320 -1.047 0.000 0.280 258 K C 0.847 177.459 176.600 0.020 0.000 1.020 258 K CA 0.261 56.564 56.287 0.026 0.000 1.008 258 K CB 0.541 33.058 32.500 0.028 0.000 0.917 258 K HN 0.829 nan 8.250 nan 0.000 0.478 259 c N 2.435 121.039 118.600 0.006 0.000 2.410 259 c HA -0.124 3.818 4.570 -1.047 0.000 0.281 259 c C 2.218 176.314 174.090 0.009 0.000 1.318 259 c CA 0.917 57.230 56.329 -0.027 0.000 1.776 259 c CB -1.172 41.298 42.510 -0.067 0.000 1.942 259 c HN 0.943 nan 8.230 nan 0.000 0.508 260 N N 2.045 120.776 118.700 0.053 0.000 2.396 260 N HA -0.155 3.957 4.740 -1.047 0.000 0.180 260 N C 1.345 176.905 175.510 0.083 0.000 1.028 260 N CA 1.504 54.613 53.050 0.098 0.000 0.893 260 N CB -0.662 37.872 38.487 0.078 0.000 0.967 260 N HN 0.808 nan 8.380 nan 0.000 0.440 261 E N -0.148 120.085 120.200 0.054 0.000 2.479 261 E HA 0.127 3.848 4.350 -1.047 0.000 0.193 261 E C 1.713 178.335 176.600 0.037 0.000 1.049 261 E CA 0.201 56.629 56.400 0.046 0.000 0.870 261 E CB -0.233 29.491 29.700 0.040 0.000 0.944 261 E HN 0.294 nan 8.360 nan 0.000 0.492 262 G N 2.971 111.788 108.800 0.027 0.000 2.514 262 G HA2 -0.247 3.084 3.960 -1.047 0.000 0.217 262 G HA3 -0.247 3.084 3.960 -1.047 0.000 0.217 262 G C -0.590 174.298 174.900 -0.019 0.000 1.198 262 G CA 0.899 45.990 45.100 -0.014 0.000 0.780 262 G HN 0.340 nan 8.290 nan 0.000 0.565 263 P HA 0.019 nan 4.420 nan 0.000 0.230 263 P C 1.730 179.040 177.300 0.015 0.000 1.158 263 P CA 1.754 64.878 63.100 0.041 0.000 0.769 263 P CB -0.048 31.717 31.700 0.109 0.000 0.807 264 T N -4.547 110.020 114.554 0.022 0.000 3.086 264 T HA 0.172 3.894 4.350 -1.047 0.000 0.250 264 T C 0.615 175.334 174.700 0.031 0.000 1.074 264 T CA -0.147 61.967 62.100 0.024 0.000 0.988 264 T CB -0.678 68.208 68.868 0.029 0.000 0.988 264 T HN -0.079 nan 8.240 nan 0.000 0.530 265 L N 2.276 123.514 121.223 0.025 0.000 2.461 265 L HA 0.338 4.049 4.340 -1.047 0.000 0.272 265 L C -2.027 174.909 176.870 0.109 0.000 1.197 265 L CA -2.108 52.777 54.840 0.075 0.000 0.836 265 L CB 0.185 42.297 42.059 0.088 0.000 1.105 265 L HN 0.079 nan 8.230 nan 0.000 0.477 266 P HA 0.063 nan 4.420 nan 0.000 0.272 266 P C -1.139 176.287 177.300 0.211 0.000 1.223 266 P CA -0.492 62.685 63.100 0.128 0.000 0.784 266 P CB 0.383 32.132 31.700 0.082 0.000 0.923 267 D N 1.043 121.527 120.400 0.140 0.000 2.488 267 D HA 0.065 4.077 4.640 -1.047 0.000 0.238 267 D C 0.178 176.518 176.300 0.068 0.000 1.138 267 D CA 0.818 54.905 54.000 0.145 0.000 0.873 267 D CB -0.044 40.801 40.800 0.075 0.000 1.183 267 D HN 0.195 nan 8.370 nan 0.000 0.458 268 I N 1.400 121.996 120.570 0.042 0.000 2.378 268 I HA 0.193 3.734 4.170 -1.047 0.000 0.291 268 I C 0.109 176.096 176.117 -0.216 0.000 0.992 268 I CA -0.516 60.670 61.300 -0.190 0.000 1.154 268 I CB 1.522 39.311 38.000 -0.351 0.000 1.315 268 I HN 0.044 nan 8.210 nan 0.000 0.448 269 S N 5.596 121.075 115.700 -0.368 0.000 2.473 269 S HA 0.638 4.479 4.470 -1.047 0.000 0.307 269 S C -0.757 173.523 174.600 -0.533 0.000 1.094 269 S CA -0.461 57.580 58.200 -0.265 0.000 1.070 269 S CB 0.899 64.024 63.200 -0.125 0.000 1.019 269 S HN 0.265 nan 8.310 nan 0.000 0.480 270 F N 2.340 122.332 119.950 0.071 0.000 2.427 270 F HA 0.335 4.234 4.527 -1.046 0.000 0.346 270 F C 0.655 176.537 175.800 0.137 0.000 1.120 270 F CA -0.681 57.328 58.000 0.016 0.000 1.033 270 F CB 0.924 39.914 39.000 -0.017 0.000 1.126 270 F HN 0.596 nan 8.300 nan 0.000 0.462 271 H N 5.273 124.385 119.070 0.069 0.000 2.597 271 H HA 0.633 4.561 4.556 -1.048 0.000 0.303 271 H C -1.445 173.935 175.328 0.087 0.000 1.057 271 H CA -0.605 55.479 56.048 0.060 0.000 1.261 271 H CB 0.602 30.352 29.762 -0.021 0.000 1.397 271 H HN 0.628 nan 8.280 nan 0.000 0.461 272 L N 5.360 126.730 121.223 0.246 0.000 2.438 272 L HA 0.330 4.041 4.340 -1.047 0.000 0.270 272 L C 0.910 177.904 176.870 0.206 0.000 0.972 272 L CA -0.169 54.751 54.840 0.132 0.000 0.831 272 L CB 2.022 44.160 42.059 0.133 0.000 1.273 272 L HN 1.026 nan 8.230 nan 0.000 0.405 273 G N 2.545 111.380 108.800 0.058 0.000 2.611 273 G HA2 -0.305 3.027 3.960 -1.047 0.000 0.301 273 G HA3 -0.305 3.027 3.960 -1.047 0.000 0.301 273 G C 0.676 175.638 174.900 0.103 0.000 1.233 273 G CA 0.257 45.413 45.100 0.092 0.000 0.993 273 G HN 1.049 nan 8.290 nan 0.000 0.553 274 G N 0.164 109.038 108.800 0.122 0.000 3.518 274 G HA2 0.508 3.839 3.960 -1.047 0.000 0.273 274 G HA3 0.508 3.839 3.960 -1.047 0.000 0.273 274 G C 0.248 175.159 174.900 0.019 0.000 1.199 274 G CA 1.147 46.301 45.100 0.090 0.000 0.899 274 G HN 0.733 nan 8.290 nan 0.000 0.533 275 K N 0.275 120.722 120.400 0.078 0.000 2.527 275 K HA 0.357 4.048 4.320 -1.047 0.000 0.260 275 K C -1.028 175.502 176.600 -0.116 0.000 0.937 275 K CA -0.702 55.470 56.287 -0.193 0.000 0.826 275 K CB 1.793 33.977 32.500 -0.528 0.000 1.359 275 K HN -0.104 nan 8.250 nan 0.000 0.434 276 E N 2.709 122.747 120.200 -0.270 0.000 2.200 276 E HA 0.139 3.860 4.350 -1.047 0.000 0.283 276 E C -1.122 175.278 176.600 -0.334 0.000 1.015 276 E CA -0.207 56.088 56.400 -0.175 0.000 0.819 276 E CB 0.763 30.358 29.700 -0.175 0.000 1.081 276 E HN 0.408 nan 8.360 nan 0.000 0.397 277 Y N 1.034 121.329 120.300 -0.007 0.000 2.342 277 Y HA 0.205 4.128 4.550 -1.046 0.000 0.338 277 Y C 0.496 176.532 175.900 0.226 0.000 0.965 277 Y CA -0.369 57.657 58.100 -0.122 0.000 1.159 277 Y CB 1.575 39.817 38.460 -0.364 0.000 1.157 277 Y HN 0.136 nan 8.280 nan 0.000 0.486 278 T N 5.634 120.429 114.554 0.401 0.000 2.779 278 T HA 0.525 4.247 4.350 -1.047 0.000 0.280 278 T C -0.466 174.445 174.700 0.352 0.000 0.987 278 T CA -0.682 61.600 62.100 0.303 0.000 0.966 278 T CB 0.428 69.385 68.868 0.149 0.000 0.933 278 T HN 0.356 nan 8.240 nan 0.000 0.442 279 L N 4.063 125.489 121.223 0.340 0.000 2.296 279 L HA 0.479 4.191 4.340 -1.047 0.000 0.286 279 L C 1.217 178.274 176.870 0.311 0.000 1.023 279 L CA -0.967 54.062 54.840 0.315 0.000 0.812 279 L CB 1.480 43.801 42.059 0.437 0.000 1.223 279 L HN 0.717 nan 8.230 nan 0.000 0.421 280 T N -1.583 113.091 114.554 0.200 0.000 2.816 280 T HA 0.102 3.823 4.350 -1.047 0.000 0.282 280 T C 1.382 176.094 174.700 0.020 0.000 0.993 280 T CA -0.091 62.095 62.100 0.144 0.000 0.994 280 T CB 1.448 70.345 68.868 0.049 0.000 1.025 280 T HN 0.693 nan 8.240 nan 0.000 0.529 281 S N 0.990 116.571 115.700 -0.198 0.000 2.387 281 S HA -0.188 3.654 4.470 -1.047 0.000 0.230 281 S C 2.380 176.681 174.600 -0.499 0.000 1.035 281 S CA 1.035 58.795 58.200 -0.733 0.000 1.014 281 S CB -1.367 61.593 63.200 -0.401 0.000 0.836 281 S HN 1.123 nan 8.310 nan 0.000 0.466 282 A N 1.982 124.675 122.820 -0.213 0.000 2.024 282 A HA -0.114 3.578 4.320 -1.047 0.000 0.220 282 A C 1.876 179.386 177.584 -0.125 0.000 1.164 282 A CA 1.614 53.574 52.037 -0.128 0.000 0.643 282 A CB -0.605 18.363 19.000 -0.052 0.000 0.806 282 A HN 0.585 nan 8.150 nan 0.000 0.451 283 D N -1.936 118.411 120.400 -0.088 0.000 2.289 283 D HA -0.013 3.999 4.640 -1.047 0.000 0.207 283 D C 1.153 177.480 176.300 0.046 0.000 0.966 283 D CA 1.450 55.449 54.000 -0.002 0.000 0.868 283 D CB -0.052 40.797 40.800 0.082 0.000 0.943 283 D HN 0.854 nan 8.370 nan 0.000 0.514 284 Y N -1.641 118.632 120.300 -0.044 0.000 2.563 284 Y HA 0.421 4.341 4.550 -1.049 0.000 0.250 284 Y C -0.064 175.765 175.900 -0.118 0.000 1.126 284 Y CA -0.549 57.523 58.100 -0.047 0.000 1.231 284 Y CB 0.222 38.729 38.460 0.079 0.000 1.288 284 Y HN -0.364 nan 8.280 nan 0.000 0.537 285 V N 2.364 122.069 119.914 -0.349 0.000 2.398 285 V HA 0.237 3.728 4.120 -1.047 0.000 0.286 285 V C -0.806 175.145 176.094 -0.239 0.000 1.026 285 V CA -0.675 61.491 62.300 -0.224 0.000 0.868 285 V CB 0.861 32.538 31.823 -0.243 0.000 0.982 285 V HN 0.121 nan 8.190 nan 0.000 0.443 286 F N 3.303 123.268 119.950 0.025 0.000 2.464 286 F HA 0.290 4.189 4.527 -1.045 0.000 0.353 286 F C 0.882 176.645 175.800 -0.061 0.000 1.191 286 F CA -0.133 57.873 58.000 0.010 0.000 1.147 286 F CB 0.545 39.576 39.000 0.050 0.000 1.294 286 F HN 0.454 nan 8.300 nan 0.000 0.583 287 Q N 2.758 122.565 119.800 0.011 0.000 3.027 287 Q HA 0.110 3.822 4.340 -1.047 0.000 0.260 287 Q C 0.780 176.663 176.000 -0.195 0.000 1.379 287 Q CA 0.296 55.992 55.803 -0.178 0.000 1.038 287 Q CB -0.106 28.484 28.738 -0.248 0.000 1.578 287 Q HN 0.607 nan 8.270 nan 0.000 0.571 288 E N -0.362 119.774 120.200 -0.106 0.000 2.442 288 E HA 0.081 3.803 4.350 -1.047 0.000 0.195 288 E C -0.037 176.496 176.600 -0.111 0.000 1.030 288 E CA 0.118 56.480 56.400 -0.064 0.000 0.869 288 E CB 0.588 30.281 29.700 -0.013 0.000 0.857 288 E HN 0.348 nan 8.360 nan 0.000 0.505 289 S N -1.397 114.173 115.700 -0.217 0.000 2.625 289 S HA 0.297 4.138 4.470 -1.047 0.000 0.271 289 S C -1.245 173.094 174.600 -0.436 0.000 1.161 289 S CA -0.679 57.406 58.200 -0.192 0.000 0.820 289 S CB 0.549 63.711 63.200 -0.064 0.000 1.137 289 S HN 0.089 nan 8.310 nan 0.000 0.470 290 Y N 1.161 121.471 120.300 0.017 0.000 2.584 290 Y HA 0.410 4.333 4.550 -1.046 0.000 0.254 290 Y C 1.275 177.182 175.900 0.012 0.000 1.177 290 Y CA -0.084 58.023 58.100 0.012 0.000 1.216 290 Y CB 0.586 39.051 38.460 0.008 0.000 1.172 290 Y HN 0.543 nan 8.280 nan 0.000 0.529 291 S N 0.334 116.085 115.700 0.085 0.000 2.565 291 S HA 0.063 3.904 4.470 -1.047 0.000 0.276 291 S C 1.473 176.099 174.600 0.045 0.000 1.326 291 S CA 0.131 58.370 58.200 0.064 0.000 1.045 291 S CB 0.779 64.005 63.200 0.043 0.000 0.918 291 S HN 0.439 nan 8.310 nan 0.000 0.505 292 S N 3.640 119.367 115.700 0.044 0.000 2.515 292 S HA 0.049 3.891 4.470 -1.047 0.000 0.231 292 S C 1.165 175.779 174.600 0.024 0.000 0.987 292 S CA 0.457 58.677 58.200 0.034 0.000 0.936 292 S CB -0.266 62.953 63.200 0.032 0.000 0.766 292 S HN 0.729 nan 8.310 nan 0.000 0.528 293 K N 0.912 121.325 120.400 0.022 0.000 2.444 293 K HA 0.279 3.971 4.320 -1.047 0.000 0.193 293 K C 0.098 176.705 176.600 0.012 0.000 1.024 293 K CA 0.393 56.690 56.287 0.016 0.000 1.077 293 K CB 0.289 32.798 32.500 0.016 0.000 0.833 293 K HN 0.249 nan 8.250 nan 0.000 0.517 294 K N 0.361 120.767 120.400 0.011 0.000 2.385 294 K HA 0.406 4.097 4.320 -1.047 0.000 0.248 294 K C -0.702 175.901 176.600 0.005 0.000 0.955 294 K CA -0.694 55.596 56.287 0.005 0.000 0.816 294 K CB 2.100 34.599 32.500 -0.001 0.000 1.250 294 K HN -0.097 nan 8.250 nan 0.000 0.434 295 L N 1.072 122.298 121.223 0.006 0.000 2.309 295 L HA 0.443 4.155 4.340 -1.047 0.000 0.282 295 L C -0.453 176.427 176.870 0.018 0.000 1.036 295 L CA -0.923 53.925 54.840 0.013 0.000 0.806 295 L CB 1.559 43.625 42.059 0.013 0.000 1.220 295 L HN 0.457 nan 8.230 nan 0.000 0.429 296 c N 1.555 120.172 118.600 0.029 0.000 2.322 296 c HA 0.450 4.392 4.570 -1.047 0.000 0.324 296 c C 0.731 174.881 174.090 0.100 0.000 1.284 296 c CA -0.461 55.897 56.329 0.049 0.000 1.606 296 c CB 1.353 43.869 42.510 0.011 0.000 2.251 296 c HN 0.735 nan 8.230 nan 0.000 0.502 297 T N 4.742 119.391 114.554 0.158 0.000 2.913 297 T HA 0.360 4.081 4.350 -1.047 0.000 0.297 297 T C -0.061 174.838 174.700 0.331 0.000 1.029 297 T CA -0.048 62.180 62.100 0.214 0.000 1.104 297 T CB 0.345 69.325 68.868 0.188 0.000 0.964 297 T HN 0.390 nan 8.240 nan 0.000 0.532 298 L N 1.951 123.326 121.223 0.253 0.000 2.309 298 L HA 0.507 4.219 4.340 -1.047 0.000 0.282 298 L C 1.003 178.052 176.870 0.298 0.000 1.036 298 L CA -0.998 53.997 54.840 0.259 0.000 0.806 298 L CB 1.226 43.419 42.059 0.222 0.000 1.220 298 L HN 0.741 nan 8.230 nan 0.000 0.429 299 A N 5.111 128.119 122.820 0.313 0.000 2.416 299 A HA 0.428 4.120 4.320 -1.047 0.000 0.252 299 A C 0.260 178.128 177.584 0.474 0.000 1.353 299 A CA 0.149 52.470 52.037 0.472 0.000 0.996 299 A CB -0.794 18.348 19.000 0.238 0.000 0.961 299 A HN 0.580 nan 8.150 nan 0.000 0.523 300 I N -0.247 120.523 120.570 0.334 0.000 2.533 300 I HA 0.406 3.947 4.170 -1.047 0.000 0.290 300 I C -0.532 175.697 176.117 0.187 0.000 1.056 300 I CA -0.474 61.005 61.300 0.299 0.000 1.057 300 I CB 1.800 39.908 38.000 0.180 0.000 1.240 300 I HN 0.270 nan 8.210 nan 0.000 0.423 301 H N 3.107 122.232 119.070 0.092 0.000 2.946 301 H HA 0.649 4.580 4.556 -1.041 0.000 0.365 301 H C -0.690 174.689 175.328 0.085 0.000 1.197 301 H CA -1.043 55.066 56.048 0.101 0.000 1.131 301 H CB 2.440 32.231 29.762 0.048 0.000 1.849 301 H HN 0.670 nan 8.280 nan 0.000 0.555 302 A N 1.916 124.868 122.820 0.220 0.000 2.331 302 A HA 0.522 4.213 4.320 -1.047 0.000 0.283 302 A C -0.227 177.410 177.584 0.088 0.000 1.142 302 A CA -0.259 51.837 52.037 0.097 0.000 0.812 302 A CB 0.312 19.379 19.000 0.112 0.000 1.074 302 A HN 0.668 nan 8.150 nan 0.000 0.497 303 M N 2.797 122.403 119.600 0.009 0.000 2.255 303 M HA 0.246 4.098 4.480 -1.047 0.000 0.275 303 M C -2.039 174.240 176.300 -0.036 0.000 1.050 303 M CA -0.417 54.889 55.300 0.008 0.000 0.978 303 M CB 1.701 34.324 32.600 0.038 0.000 1.761 303 M HN 0.637 nan 8.290 nan 0.000 0.479 304 D N 6.636 127.018 120.400 -0.029 0.000 2.441 304 D HA 0.325 4.337 4.640 -1.047 0.000 0.221 304 D C -0.346 175.939 176.300 -0.025 0.000 1.156 304 D CA 0.121 54.099 54.000 -0.036 0.000 0.896 304 D CB 0.869 41.652 40.800 -0.029 0.000 1.028 304 D HN 0.599 nan 8.370 nan 0.000 0.509 305 I N 4.803 125.362 120.570 -0.019 0.000 2.379 305 I HA 0.096 3.638 4.170 -1.047 0.000 0.290 305 I C -1.821 174.296 176.117 0.001 0.000 1.063 305 I CA -1.587 59.711 61.300 -0.002 0.000 1.351 305 I CB 0.896 38.905 38.000 0.015 0.000 1.410 305 I HN 0.012 nan 8.210 nan 0.000 0.505 306 P HA 0.247 nan 4.420 nan 0.000 0.274 306 P C -2.593 174.714 177.300 0.011 0.000 1.237 306 P CA -1.666 61.436 63.100 0.004 0.000 0.793 306 P CB -0.198 31.503 31.700 0.001 0.000 0.977 307 P HA 0.020 nan 4.420 nan 0.000 0.269 307 P C -1.407 175.902 177.300 0.014 0.000 1.211 307 P CA -0.394 62.713 63.100 0.012 0.000 0.781 307 P CB -0.673 31.032 31.700 0.009 0.000 0.877 308 P HA -0.013 nan 4.420 nan 0.000 0.239 308 P C 1.031 178.337 177.300 0.010 0.000 1.188 308 P CA 0.910 64.015 63.100 0.008 0.000 0.794 308 P CB -0.033 31.667 31.700 0.001 0.000 0.937 309 T N -0.226 114.340 114.554 0.019 0.000 2.622 309 T HA -0.021 3.700 4.350 -1.047 0.000 0.266 309 T C 1.280 176.000 174.700 0.032 0.000 1.047 309 T CA 1.786 63.903 62.100 0.028 0.000 1.159 309 T CB -0.833 68.062 68.868 0.045 0.000 0.863 309 T HN 0.242 nan 8.240 nan 0.000 0.422 310 G N 1.386 110.204 108.800 0.029 0.000 2.511 310 G HA2 0.543 3.875 3.960 -1.047 0.000 0.316 310 G HA3 0.543 3.875 3.960 -1.047 0.000 0.316 310 G C -2.924 171.988 174.900 0.020 0.000 1.210 310 G CA -1.477 43.639 45.100 0.027 0.000 0.969 310 G HN 0.106 nan 8.290 nan 0.000 0.492 311 P HA 0.373 nan 4.420 nan 0.000 0.275 311 P C -0.288 177.037 177.300 0.042 0.000 1.228 311 P CA 0.075 63.185 63.100 0.015 0.000 0.786 311 P CB 1.530 33.235 31.700 0.008 0.000 0.927 312 T N 1.342 115.918 114.554 0.037 0.000 2.893 312 T HA 0.394 4.115 4.350 -1.047 0.000 0.337 312 T C -1.703 173.049 174.700 0.086 0.000 1.587 312 T CA -0.584 61.580 62.100 0.106 0.000 1.066 312 T CB 0.130 69.061 68.868 0.104 0.000 1.414 312 T HN 0.093 nan 8.240 nan 0.000 0.488 313 W N 2.165 123.482 121.300 0.028 0.000 2.161 313 W HA 0.653 4.687 4.660 -1.044 0.000 0.344 313 W C 0.431 176.952 176.519 0.002 0.000 1.262 313 W CA -0.069 57.292 57.345 0.026 0.000 1.270 313 W CB 0.667 30.143 29.460 0.025 0.000 1.126 313 W HN 0.849 nan 8.180 nan 0.000 0.598 314 A N 3.039 125.998 122.820 0.232 0.000 2.356 314 A HA 0.745 4.437 4.320 -1.047 0.000 0.310 314 A C -1.495 176.135 177.584 0.078 0.000 1.075 314 A CA -0.818 51.297 52.037 0.129 0.000 0.746 314 A CB 0.705 19.771 19.000 0.111 0.000 1.221 314 A HN 0.614 nan 8.150 nan 0.000 0.443 315 L N 3.725 124.926 121.223 -0.037 0.000 2.277 315 L HA 0.543 4.254 4.340 -1.047 0.000 0.284 315 L C 0.925 177.798 176.870 0.005 0.000 1.028 315 L CA -0.374 54.366 54.840 -0.165 0.000 0.835 315 L CB 1.116 42.799 42.059 -0.626 0.000 1.215 315 L HN 0.894 nan 8.230 nan 0.000 0.425 316 G N 1.162 110.021 108.800 0.100 0.000 2.782 316 G HA2 0.466 3.797 3.960 -1.047 0.000 0.201 316 G HA3 0.466 3.797 3.960 -1.047 0.000 0.201 316 G C 0.964 175.971 174.900 0.178 0.000 1.374 316 G CA 0.296 45.472 45.100 0.127 0.000 1.039 316 G HN 0.574 nan 8.290 nan 0.000 0.576 317 A N -1.096 121.852 122.820 0.214 0.000 1.940 317 A HA -0.038 3.654 4.320 -1.047 0.000 0.219 317 A C 2.436 180.159 177.584 0.231 0.000 1.176 317 A CA 2.738 54.954 52.037 0.299 0.000 0.631 317 A CB -1.271 17.920 19.000 0.318 0.000 0.814 317 A HN 0.537 nan 8.150 nan 0.000 0.446 318 T N -0.948 113.746 114.554 0.233 0.000 2.653 318 T HA -0.212 3.509 4.350 -1.047 0.000 0.268 318 T C 1.611 176.411 174.700 0.166 0.000 1.035 318 T CA 1.860 64.090 62.100 0.217 0.000 1.154 318 T CB -0.396 68.648 68.868 0.293 0.000 0.862 318 T HN 0.523 nan 8.240 nan 0.000 0.441 319 F N 0.898 120.865 119.950 0.028 0.000 2.149 319 F HA 0.145 4.043 4.527 -1.049 0.000 0.294 319 F C 1.985 177.788 175.800 0.005 0.000 1.095 319 F CA 0.710 58.698 58.000 -0.019 0.000 1.276 319 F CB -0.233 38.662 39.000 -0.175 0.000 1.023 319 F HN 0.047 nan 8.300 nan 0.000 0.480 320 I N 0.201 120.862 120.570 0.152 0.000 2.286 320 I HA -0.286 3.255 4.170 -1.047 0.000 0.248 320 I C 2.460 178.515 176.117 -0.103 0.000 1.115 320 I CA 1.106 62.400 61.300 -0.010 0.000 1.392 320 I CB -0.518 37.348 38.000 -0.223 0.000 1.065 320 I HN 0.054 nan 8.210 nan 0.000 0.418 321 R N 0.659 121.128 120.500 -0.052 0.000 2.119 321 R HA -0.249 3.462 4.340 -1.047 0.000 0.246 321 R C 2.307 178.518 176.300 -0.149 0.000 1.146 321 R CA 1.664 57.723 56.100 -0.069 0.000 0.962 321 R CB -0.292 30.009 30.300 0.000 0.000 0.863 321 R HN 0.354 nan 8.270 nan 0.000 0.442 322 K N -0.594 119.608 120.400 -0.330 0.000 2.137 322 K HA -0.004 3.687 4.320 -1.047 0.000 0.202 322 K C -0.381 175.699 176.600 -0.866 0.000 1.052 322 K CA 0.660 56.537 56.287 -0.682 0.000 0.961 322 K CB 0.371 32.236 32.500 -1.058 0.000 0.741 322 K HN -0.074 nan 8.250 nan 0.000 0.452 323 F N 0.446 120.280 119.950 -0.193 0.000 2.434 323 F HA 0.194 4.092 4.527 -1.049 0.000 0.355 323 F C -0.472 175.405 175.800 0.128 0.000 1.115 323 F CA -1.372 56.592 58.000 -0.060 0.000 1.010 323 F CB 0.444 39.254 39.000 -0.318 0.000 1.234 323 F HN -0.092 nan 8.300 nan 0.000 0.439 324 Y N 2.669 123.120 120.300 0.252 0.000 2.810 324 Y HA 0.202 4.125 4.550 -1.045 0.000 0.332 324 Y C 0.202 176.269 175.900 0.279 0.000 1.243 324 Y CA 0.581 58.836 58.100 0.258 0.000 1.537 324 Y CB 0.320 38.942 38.460 0.270 0.000 1.265 324 Y HN 0.576 nan 8.280 nan 0.000 0.572 325 T N 7.288 121.818 114.554 -0.039 0.000 2.841 325 T HA 0.234 3.955 4.350 -1.047 0.000 0.285 325 T C -1.123 173.278 174.700 -0.500 0.000 0.991 325 T CA -0.864 61.090 62.100 -0.243 0.000 0.966 325 T CB 1.083 69.738 68.868 -0.354 0.000 0.962 325 T HN 0.632 nan 8.240 nan 0.000 0.438 326 E N 2.607 122.332 120.200 -0.791 0.000 2.158 326 E HA 0.477 4.199 4.350 -1.047 0.000 0.271 326 E C -1.327 174.608 176.600 -1.108 0.000 0.911 326 E CA -0.701 55.196 56.400 -0.839 0.000 0.767 326 E CB 0.797 29.896 29.700 -1.001 0.000 1.120 326 E HN 0.428 nan 8.360 nan 0.000 0.405 327 F N 2.910 122.284 119.950 -0.960 0.000 2.388 327 F HA 0.230 4.130 4.527 -1.045 0.000 0.358 327 F C 0.214 175.503 175.800 -0.852 0.000 1.122 327 F CA -0.804 56.430 58.000 -1.276 0.000 1.056 327 F CB 1.263 38.793 39.000 -2.450 0.000 1.155 327 F HN 0.291 nan 8.300 nan 0.000 0.461 328 D N 3.489 123.845 120.400 -0.074 0.000 2.460 328 D HA 0.241 4.253 4.640 -1.047 0.000 0.232 328 D C 0.961 177.459 176.300 0.330 0.000 1.079 328 D CA -0.271 53.777 54.000 0.079 0.000 0.864 328 D CB 0.840 41.645 40.800 0.009 0.000 1.048 328 D HN 0.342 nan 8.370 nan 0.000 0.523 329 R N 2.777 123.494 120.500 0.361 0.000 2.093 329 R HA -0.020 3.692 4.340 -1.047 0.000 0.224 329 R C 1.816 178.241 176.300 0.208 0.000 1.101 329 R CA 0.522 56.828 56.100 0.344 0.000 0.979 329 R CB -0.275 30.266 30.300 0.402 0.000 0.877 329 R HN 0.376 nan 8.270 nan 0.000 0.441 330 R N 1.351 121.950 120.500 0.164 0.000 2.113 330 R HA -0.130 3.581 4.340 -1.047 0.000 0.244 330 R C 0.840 177.179 176.300 0.064 0.000 1.142 330 R CA 2.282 58.438 56.100 0.093 0.000 0.953 330 R CB -0.340 29.998 30.300 0.063 0.000 0.860 330 R HN 0.263 nan 8.270 nan 0.000 0.438 331 N N -0.064 118.668 118.700 0.053 0.000 2.203 331 N HA 0.126 4.238 4.740 -1.047 0.000 0.207 331 N C -0.892 174.646 175.510 0.046 0.000 1.130 331 N CA -0.045 53.013 53.050 0.014 0.000 0.861 331 N CB 0.546 38.994 38.487 -0.064 0.000 1.005 331 N HN 0.180 nan 8.380 nan 0.000 0.507 332 N N 1.937 120.705 118.700 0.113 0.000 2.688 332 N HA -0.198 3.913 4.740 -1.047 0.000 0.258 332 N C -0.954 174.635 175.510 0.131 0.000 1.016 332 N CA 1.015 54.142 53.050 0.128 0.000 0.747 332 N CB -0.743 37.774 38.487 0.050 0.000 0.895 332 N HN 0.599 nan 8.380 nan 0.000 0.543 333 R N -1.157 119.467 120.500 0.206 0.000 2.710 333 R HA 0.712 4.423 4.340 -1.047 0.000 0.270 333 R C -1.056 175.338 176.300 0.157 0.000 1.021 333 R CA -0.880 55.315 56.100 0.159 0.000 0.889 333 R CB 1.228 31.577 30.300 0.081 0.000 1.243 333 R HN 0.023 nan 8.270 nan 0.000 0.464 334 I N 0.966 121.533 120.570 -0.006 0.000 2.433 334 I HA 0.480 4.022 4.170 -1.047 0.000 0.292 334 I C 0.071 175.847 176.117 -0.568 0.000 1.001 334 I CA -0.860 60.190 61.300 -0.417 0.000 1.119 334 I CB 2.323 39.960 38.000 -0.606 0.000 1.289 334 I HN 0.857 nan 8.210 nan 0.000 0.438 335 G N 5.514 113.810 108.800 -0.839 0.000 2.416 335 G HA2 0.692 4.024 3.960 -1.047 0.000 0.324 335 G HA3 0.692 4.024 3.960 -1.047 0.000 0.324 335 G C -1.237 173.191 174.900 -0.786 0.000 1.194 335 G CA -0.233 44.232 45.100 -1.059 0.000 0.922 335 G HN 0.273 nan 8.290 nan 0.000 0.467 336 F N 1.086 120.990 119.950 -0.076 0.000 2.469 336 F HA 0.743 4.641 4.527 -1.049 0.000 0.332 336 F C 0.528 176.458 175.800 0.218 0.000 1.103 336 F CA -0.811 57.263 58.000 0.122 0.000 0.979 336 F CB 2.511 41.463 39.000 -0.079 0.000 1.137 336 F HN 0.651 nan 8.300 nan 0.000 0.463 337 A N 3.238 126.247 122.820 0.316 0.000 2.454 337 A HA 0.627 4.319 4.320 -1.047 0.000 0.302 337 A C -1.386 176.370 177.584 0.287 0.000 1.079 337 A CA -0.813 51.209 52.037 -0.024 0.000 0.731 337 A CB 1.615 20.071 19.000 -0.907 0.000 1.299 337 A HN 0.781 nan 8.150 nan 0.000 0.413 338 L N 2.414 123.802 121.223 0.275 0.000 2.500 338 L HA 0.371 4.083 4.340 -1.047 0.000 0.272 338 L C 0.774 177.750 176.870 0.176 0.000 1.149 338 L CA 0.187 55.182 54.840 0.258 0.000 0.897 338 L CB 0.212 42.384 42.059 0.188 0.000 1.178 338 L HN 0.918 nan 8.230 nan 0.000 0.473 339 A N 7.455 130.371 122.820 0.161 0.000 2.462 339 A HA 0.358 4.050 4.320 -1.047 0.000 0.243 339 A C 0.434 178.124 177.584 0.176 0.000 1.076 339 A CA -0.181 52.014 52.037 0.263 0.000 0.773 339 A CB 0.391 19.576 19.000 0.308 0.000 1.010 339 A HN 0.890 nan 8.150 nan 0.000 0.493 340 R N 0.000 120.611 120.500 0.185 0.000 2.786 340 R HA 0.000 3.712 4.340 -1.047 0.000 0.208 340 R CA 0.000 56.168 56.100 0.114 0.000 0.921 340 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535