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 1oxt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 1.564 121.452 119.914 -0.044 0.000 2.808 2 V HA 0.604 4.724 4.120 0.000 0.000 0.308 2 V C -1.360 174.650 176.094 -0.141 0.000 1.099 2 V CA -0.475 61.781 62.300 -0.074 0.000 0.920 2 V CB 2.643 34.420 31.823 -0.078 0.000 1.014 2 V HN 0.313 nan 8.190 nan 0.000 0.425 3 R N 5.133 125.553 120.500 -0.133 0.000 2.349 3 R HA 0.611 4.951 4.340 0.000 0.000 0.299 3 R C -1.660 174.491 176.300 -0.248 0.000 1.027 3 R CA -0.495 55.513 56.100 -0.152 0.000 0.958 3 R CB 1.296 31.544 30.300 -0.087 0.000 1.047 3 R HN 0.610 nan 8.270 nan 0.000 0.468 4 I N 5.012 125.413 120.570 -0.281 0.000 2.410 4 I HA 0.325 4.495 4.170 0.000 0.000 0.286 4 I C 0.344 176.370 176.117 -0.153 0.000 1.009 4 I CA -0.411 60.690 61.300 -0.331 0.000 1.111 4 I CB 1.486 39.210 38.000 -0.459 0.000 1.262 4 I HN 0.548 nan 8.210 nan 0.000 0.443 5 I N 6.289 126.843 120.570 -0.028 0.000 2.330 5 I HA 0.749 4.919 4.170 0.000 0.000 0.289 5 I C -0.331 175.847 176.117 0.103 0.000 1.001 5 I CA -0.687 60.624 61.300 0.017 0.000 1.193 5 I CB 1.433 39.429 38.000 -0.007 0.000 1.345 5 I HN 0.277 nan 8.210 nan 0.000 0.461 6 V N 6.675 126.632 119.914 0.072 0.000 2.311 6 V HA 0.394 4.514 4.120 0.000 0.000 0.275 6 V C 0.350 176.509 176.094 0.108 0.000 1.022 6 V CA -0.859 61.513 62.300 0.119 0.000 0.830 6 V CB 0.772 32.704 31.823 0.182 0.000 1.012 6 V HN 0.823 nan 8.190 nan 0.000 0.452 7 K N 3.306 123.780 120.400 0.124 0.000 2.293 7 K HA 0.413 4.733 4.320 0.000 0.000 0.267 7 K C 0.870 177.521 176.600 0.084 0.000 1.010 7 K CA 0.345 56.690 56.287 0.095 0.000 0.875 7 K CB 1.176 33.740 32.500 0.106 0.000 1.106 7 K HN 0.890 nan 8.250 nan 0.000 0.450 8 N N 0.940 119.679 118.700 0.066 0.000 2.702 8 N HA -0.158 4.582 4.740 0.000 0.000 0.255 8 N C -0.108 175.436 175.510 0.056 0.000 0.983 8 N CA 0.970 54.053 53.050 0.054 0.000 0.768 8 N CB -1.767 nan 38.487 nan 0.000 0.918 8 N HN 0.247 nan 8.380 nan 0.000 0.540 9 V N -0.360 119.599 119.914 0.075 0.000 2.461 9 V HA 0.754 4.874 4.120 0.000 0.000 0.275 9 V C 0.921 177.050 176.094 0.059 0.000 1.047 9 V CA 0.326 62.668 62.300 0.070 0.000 0.955 9 V CB 0.905 32.788 31.823 0.101 0.000 0.988 9 V HN 1.078 nan 8.190 nan 0.000 0.471 10 S N 4.313 120.027 115.700 0.023 0.000 2.568 10 S HA 0.922 5.392 4.470 0.000 0.000 0.293 10 S C -0.596 173.977 174.600 -0.046 0.000 1.089 10 S CA -0.851 57.349 58.200 0.000 0.000 0.945 10 S CB 1.759 64.954 63.200 -0.008 0.000 1.077 10 S HN 0.531 nan 8.310 nan 0.000 0.485 11 K N 1.057 121.403 120.400 -0.091 0.000 2.535 11 K HA 0.651 4.971 4.320 0.000 0.000 0.250 11 K C -1.149 175.236 176.600 -0.358 0.000 0.948 11 K CA -0.516 55.637 56.287 -0.224 0.000 0.796 11 K CB 1.359 33.729 32.500 -0.217 0.000 1.216 11 K HN 1.015 nan 8.250 nan 0.000 0.432 12 V N 0.413 120.066 119.914 -0.436 0.000 2.960 12 V HA 0.808 4.928 4.120 0.000 0.000 0.315 12 V C -0.884 174.858 176.094 -0.587 0.000 1.087 12 V CA -0.690 61.373 62.300 -0.395 0.000 0.982 12 V CB 1.347 33.076 31.823 -0.157 0.000 1.039 12 V HN 0.576 nan 8.190 nan 0.000 0.437 13 F N 0.059 120.018 119.950 0.015 0.000 2.691 13 F HA 0.760 5.287 4.527 0.000 0.000 0.334 13 F C 0.492 176.297 175.800 0.008 0.000 1.107 13 F CA -1.205 56.801 58.000 0.011 0.000 0.991 13 F CB 1.228 40.234 39.000 0.011 0.000 1.400 13 F HN 0.525 nan 8.300 nan 0.000 0.503 14 K N 0.756 121.296 120.400 0.234 0.000 3.096 14 K HA -0.250 4.070 4.320 0.000 0.000 0.266 14 K C -0.426 176.221 176.600 0.078 0.000 1.043 14 K CA 0.895 57.253 56.287 0.119 0.000 0.758 14 K CB -1.539 31.022 32.500 0.101 0.000 1.260 14 K HN 0.835 nan 8.250 nan 0.000 0.481 15 K N -1.398 119.043 120.400 0.070 0.000 3.257 15 K HA -0.287 4.033 4.320 0.000 0.000 0.270 15 K C 0.928 177.544 176.600 0.027 0.000 0.984 15 K CA 0.829 57.139 56.287 0.039 0.000 0.739 15 K CB -1.864 30.654 32.500 0.031 0.000 1.351 15 K HN 0.850 nan 8.250 nan 0.000 0.463 16 G N -0.177 108.635 108.800 0.021 0.000 2.317 16 G HA2 -0.374 3.586 3.960 0.000 0.000 0.227 16 G HA3 -0.374 3.586 3.960 0.000 0.000 0.227 16 G C 0.148 175.059 174.900 0.020 0.000 1.042 16 G CA 0.405 45.510 45.100 0.009 0.000 0.623 16 G HN 0.359 nan 8.290 nan 0.000 0.509 17 K N 0.821 121.242 120.400 0.035 0.000 2.326 17 K HA 0.515 4.835 4.320 0.000 0.000 0.275 17 K C 0.453 177.091 176.600 0.064 0.000 1.018 17 K CA 0.306 56.618 56.287 0.042 0.000 0.962 17 K CB 0.733 33.258 32.500 0.042 0.000 0.953 17 K HN 0.990 nan 8.250 nan 0.000 0.475 18 V N 2.854 122.805 119.914 0.062 0.000 3.365 18 V HA -0.189 3.931 4.120 0.000 0.000 0.467 18 V C -0.887 175.251 176.094 0.073 0.000 0.682 18 V CA 0.048 62.403 62.300 0.092 0.000 1.992 18 V CB -1.087 30.829 31.823 0.155 0.000 2.445 18 V HN 0.548 nan 8.190 nan 0.000 0.497 19 V N 5.401 125.342 119.914 0.046 0.000 2.320 19 V HA 0.554 4.674 4.120 0.000 0.000 0.265 19 V C 1.316 177.434 176.094 0.040 0.000 1.048 19 V CA 0.552 62.857 62.300 0.008 0.000 0.865 19 V CB 1.090 32.914 31.823 0.002 0.000 1.043 19 V HN 1.163 nan 8.190 nan 0.000 0.474 20 A N 5.747 128.588 122.820 0.035 0.000 1.930 20 A HA 0.205 4.525 4.320 0.000 0.000 0.217 20 A C 0.771 178.408 177.584 0.089 0.000 1.175 20 A CA 1.184 53.300 52.037 0.132 0.000 0.627 20 A CB -0.003 19.158 19.000 0.269 0.000 0.815 20 A HN 0.626 nan 8.150 nan 0.000 0.443 21 L N -1.040 120.203 121.223 0.034 0.000 2.445 21 L HA 0.486 4.826 4.340 0.000 0.000 0.262 21 L C -1.759 175.128 176.870 0.028 0.000 0.974 21 L CA -0.762 54.112 54.840 0.057 0.000 0.822 21 L CB 2.419 44.540 42.059 0.103 0.000 1.339 21 L HN 0.160 nan 8.230 nan 0.000 0.409 22 D N 2.206 122.627 120.400 0.035 0.000 2.686 22 D HA 0.211 4.851 4.640 0.000 0.000 0.249 22 D C -0.026 176.292 176.300 0.030 0.000 1.260 22 D CA -0.202 53.812 54.000 0.024 0.000 0.910 22 D CB 1.052 41.862 40.800 0.017 0.000 1.323 22 D HN 0.575 nan 8.370 nan 0.000 0.561 23 N N 2.749 121.468 118.700 0.032 0.000 2.727 23 N HA -0.176 4.564 4.740 0.000 0.000 0.249 23 N C -0.849 174.688 175.510 0.045 0.000 1.048 23 N CA 0.038 53.109 53.050 0.035 0.000 0.714 23 N CB -0.290 38.212 38.487 0.024 0.000 0.959 23 N HN 0.181 nan 8.380 nan 0.000 0.544 24 V N 1.394 121.349 119.914 0.068 0.000 2.521 24 V HA 0.154 4.274 4.120 0.000 0.000 0.286 24 V C 0.482 176.631 176.094 0.092 0.000 1.034 24 V CA 0.195 62.545 62.300 0.083 0.000 1.045 24 V CB 1.178 33.089 31.823 0.147 0.000 0.974 24 V HN 0.283 nan 8.190 nan 0.000 0.480 25 N N 4.357 123.095 118.700 0.064 0.000 2.295 25 N HA 0.723 5.463 4.740 0.000 0.000 0.293 25 N C -1.144 174.388 175.510 0.037 0.000 1.040 25 N CA -0.397 52.686 53.050 0.055 0.000 0.840 25 N CB 2.882 41.390 38.487 0.035 0.000 1.468 25 N HN 0.587 nan 8.380 nan 0.000 0.478 26 I N 1.414 121.998 120.570 0.023 0.000 2.842 26 I HA 0.297 4.467 4.170 0.000 0.000 0.296 26 I C -1.806 174.255 176.117 -0.094 0.000 1.538 26 I CA -0.521 60.754 61.300 -0.043 0.000 0.994 26 I CB 2.341 40.288 38.000 -0.088 0.000 1.372 26 I HN 0.490 nan 8.210 nan 0.000 0.478 27 N N 6.265 124.874 118.700 -0.153 0.000 2.664 27 N HA 0.522 5.262 4.740 0.000 0.000 0.257 27 N C -1.624 173.745 175.510 -0.235 0.000 1.108 27 N CA -0.420 52.537 53.050 -0.155 0.000 0.822 27 N CB 0.657 39.089 38.487 -0.091 0.000 1.199 27 N HN 0.523 nan 8.380 nan 0.000 0.529 28 I N 1.516 121.890 120.570 -0.326 0.000 2.436 28 I HA 0.132 4.302 4.170 0.000 0.000 0.289 28 I C 0.808 176.818 176.117 -0.177 0.000 1.083 28 I CA -0.435 60.656 61.300 -0.348 0.000 1.372 28 I CB 0.501 38.257 38.000 -0.406 0.000 1.408 28 I HN 0.456 nan 8.210 nan 0.000 0.516 29 E N 5.433 125.574 120.200 -0.099 0.000 2.404 29 E HA 0.020 4.370 4.350 0.000 0.000 0.261 29 E C -0.216 176.348 176.600 -0.060 0.000 1.074 29 E CA -0.194 56.169 56.400 -0.061 0.000 0.917 29 E CB 0.480 30.167 29.700 -0.022 0.000 0.965 29 E HN 0.594 nan 8.360 nan 0.000 0.433 30 N N 1.573 120.240 118.700 -0.056 0.000 2.447 30 N HA 0.206 4.946 4.740 0.000 0.000 0.263 30 N C 0.802 176.295 175.510 -0.028 0.000 1.226 30 N CA 0.468 53.488 53.050 -0.050 0.000 0.906 30 N CB 0.762 39.225 38.487 -0.039 0.000 1.060 30 N HN 0.616 nan 8.380 nan 0.000 0.468 31 G N 0.184 108.970 108.800 -0.024 0.000 2.179 31 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 31 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 31 G C -0.063 174.841 174.900 0.005 0.000 0.977 31 G CA 0.370 45.465 45.100 -0.008 0.000 0.641 31 G HN 0.892 nan 8.290 nan 0.000 0.533 32 E N 0.604 120.810 120.200 0.010 0.000 2.373 32 E HA 0.424 4.774 4.350 0.000 0.000 0.267 32 E C 0.541 177.185 176.600 0.072 0.000 1.032 32 E CA -0.647 55.780 56.400 0.045 0.000 0.889 32 E CB 0.290 30.029 29.700 0.065 0.000 0.984 32 E HN 0.357 nan 8.360 nan 0.000 0.425 33 R N 4.267 124.812 120.500 0.074 0.000 2.235 33 R HA 0.212 4.552 4.340 0.000 0.000 0.338 33 R C -0.976 175.391 176.300 0.113 0.000 1.087 33 R CA -0.328 55.817 56.100 0.075 0.000 0.948 33 R CB 0.282 30.602 30.300 0.033 0.000 1.099 33 R HN 0.379 nan 8.270 nan 0.000 0.483 34 F N 1.146 121.089 119.950 -0.012 0.000 2.458 34 F HA 0.552 5.079 4.527 0.000 0.000 0.336 34 F C 0.223 176.020 175.800 -0.006 0.000 1.114 34 F CA -0.419 57.573 58.000 -0.013 0.000 0.987 34 F CB 1.783 40.781 39.000 -0.002 0.000 1.130 34 F HN 0.452 nan 8.300 nan 0.000 0.458 35 G N 6.346 114.866 108.800 -0.467 0.000 2.452 35 G HA2 0.594 4.554 3.960 0.000 0.000 0.324 35 G HA3 0.594 4.554 3.960 0.000 0.000 0.324 35 G C -1.556 173.135 174.900 -0.348 0.000 1.214 35 G CA -0.631 44.309 45.100 -0.267 0.000 0.947 35 G HN 0.478 nan 8.290 nan 0.000 0.478 36 I N 2.033 122.541 120.570 -0.102 0.000 2.362 36 I HA 0.356 4.526 4.170 0.000 0.000 0.289 36 I C -0.690 175.394 176.117 -0.056 0.000 0.994 36 I CA -0.714 60.532 61.300 -0.090 0.000 1.158 36 I CB 1.347 39.326 38.000 -0.035 0.000 1.315 36 I HN 0.262 nan 8.210 nan 0.000 0.451 37 L N 6.229 127.408 121.223 -0.073 0.000 2.329 37 L HA 0.950 5.290 4.340 0.000 0.000 0.279 37 L C -0.176 176.695 176.870 0.003 0.000 1.014 37 L CA 0.265 55.093 54.840 -0.020 0.000 0.814 37 L CB 1.862 43.898 42.059 -0.039 0.000 1.257 37 L HN 0.722 nan 8.230 nan 0.000 0.424 38 G N 3.940 112.770 108.800 0.050 0.000 2.519 38 G HA2 0.461 4.421 3.960 0.000 0.000 0.292 38 G HA3 0.461 4.421 3.960 0.000 0.000 0.292 38 G C -3.379 171.579 174.900 0.097 0.000 1.507 38 G CA -0.751 44.381 45.100 0.053 0.000 0.806 38 G HN 0.448 nan 8.290 nan 0.000 0.523 39 P HA 0.315 nan 4.420 nan 0.000 0.274 39 P C 0.435 177.770 177.300 0.059 0.000 1.237 39 P CA -0.167 62.989 63.100 0.092 0.000 0.793 39 P CB 1.401 33.139 31.700 0.064 0.000 0.977 40 S N 0.807 116.524 115.700 0.029 0.000 2.673 40 S HA 0.247 4.717 4.470 0.000 0.000 0.308 40 S C 1.446 176.051 174.600 0.009 0.000 1.246 40 S CA 1.294 59.482 58.200 -0.021 0.000 1.077 40 S CB -1.678 61.487 63.200 -0.059 0.000 0.814 40 S HN 0.894 nan 8.310 nan 0.000 0.503 41 G N 3.239 112.050 108.800 0.018 0.000 2.176 41 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 41 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 41 G C 0.847 175.778 174.900 0.051 0.000 0.986 41 G CA 0.248 45.368 45.100 0.033 0.000 0.643 41 G HN 1.367 nan 8.290 nan 0.000 0.522 42 A N 0.057 122.907 122.820 0.051 0.000 2.119 42 A HA 0.506 4.826 4.320 0.000 0.000 0.217 42 A C 2.536 180.162 177.584 0.071 0.000 1.153 42 A CA 2.236 54.304 52.037 0.052 0.000 0.692 42 A CB -0.442 18.583 19.000 0.042 0.000 0.799 42 A HN 2.509 nan 8.150 nan 0.000 0.458 43 G N -0.991 107.867 108.800 0.095 0.000 2.145 43 G HA2 -0.197 3.763 3.960 0.000 0.000 0.176 43 G HA3 -0.197 3.763 3.960 0.000 0.000 0.176 43 G C 0.666 175.669 174.900 0.171 0.000 1.013 43 G CA 0.499 45.685 45.100 0.143 0.000 0.689 43 G HN 0.485 nan 8.290 nan 0.000 0.506 44 K N -0.501 119.984 120.400 0.143 0.000 2.025 44 K HA -0.016 4.304 4.320 0.000 0.000 0.207 44 K C 2.586 179.333 176.600 0.245 0.000 1.049 44 K CA 1.722 58.113 56.287 0.173 0.000 0.933 44 K CB -0.266 32.308 32.500 0.123 0.000 0.714 44 K HN 0.274 nan 8.250 nan 0.000 0.438 45 T N 0.899 115.577 114.554 0.206 0.000 2.708 45 T HA -0.147 4.203 4.350 0.000 0.000 0.266 45 T C 1.946 176.801 174.700 0.259 0.000 1.037 45 T CA 1.822 64.066 62.100 0.240 0.000 1.146 45 T CB -0.388 68.588 68.868 0.179 0.000 0.865 45 T HN 0.269 nan 8.240 nan 0.000 0.435 46 T N 1.718 116.419 114.554 0.246 0.000 2.635 46 T HA -0.138 4.212 4.350 0.000 0.000 0.267 46 T C 1.526 176.381 174.700 0.259 0.000 1.040 46 T CA 1.534 63.797 62.100 0.272 0.000 1.156 46 T CB -0.616 68.446 68.868 0.324 0.000 0.863 46 T HN 0.387 nan 8.240 nan 0.000 0.430 47 F N 1.165 121.198 119.950 0.138 0.000 2.120 47 F HA -0.141 4.386 4.527 0.000 0.000 0.300 47 F C 2.400 178.278 175.800 0.130 0.000 1.095 47 F CA 1.761 59.831 58.000 0.117 0.000 1.249 47 F CB -0.386 38.677 39.000 0.105 0.000 0.995 47 F HN 0.089 nan 8.300 nan 0.000 0.480 48 M N 0.292 120.038 119.600 0.244 0.000 2.159 48 M HA -0.180 4.300 4.480 0.000 0.000 0.263 48 M C 2.165 178.550 176.300 0.142 0.000 1.063 48 M CA 1.710 57.103 55.300 0.154 0.000 1.110 48 M CB -0.244 32.487 32.600 0.218 0.000 1.374 48 M HN 0.054 nan 8.290 nan 0.000 0.411 49 R N 0.055 120.671 120.500 0.194 0.000 2.090 49 R HA -0.022 4.318 4.340 0.000 0.000 0.228 49 R C 2.104 178.441 176.300 0.062 0.000 1.110 49 R CA 1.487 57.688 56.100 0.169 0.000 0.973 49 R CB -0.642 29.740 30.300 0.136 0.000 0.869 49 R HN 0.460 nan 8.270 nan 0.000 0.440 50 I N 0.957 121.523 120.570 -0.006 0.000 2.315 50 I HA -0.233 3.937 4.170 0.000 0.000 0.248 50 I C 2.173 178.233 176.117 -0.095 0.000 1.117 50 I CA 0.917 62.178 61.300 -0.064 0.000 1.404 50 I CB -0.164 37.779 38.000 -0.095 0.000 1.071 50 I HN 0.069 nan 8.210 nan 0.000 0.419 51 I N 1.034 121.503 120.570 -0.167 0.000 2.315 51 I HA -0.206 3.965 4.170 0.000 0.000 0.248 51 I C 2.784 178.951 176.117 0.085 0.000 1.117 51 I CA 1.457 62.717 61.300 -0.066 0.000 1.404 51 I CB -1.413 36.481 38.000 -0.177 0.000 1.071 51 I HN 0.153 nan 8.210 nan 0.000 0.419 52 A N 0.032 122.891 122.820 0.066 0.000 2.014 52 A HA 0.151 4.471 4.320 0.000 0.000 0.218 52 A C 2.035 179.636 177.584 0.028 0.000 1.163 52 A CA 1.423 53.518 52.037 0.097 0.000 0.652 52 A CB -0.649 18.461 19.000 0.183 0.000 0.808 52 A HN 0.570 nan 8.150 nan 0.000 0.449 53 G N -1.687 107.110 108.800 -0.005 0.000 2.157 53 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 53 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 53 G C 0.668 175.559 174.900 -0.016 0.000 0.982 53 G CA 0.359 45.432 45.100 -0.046 0.000 0.650 53 G HN 0.441 nan 8.290 nan 0.000 0.527 54 L N -0.250 120.984 121.223 0.019 0.000 2.552 54 L HA 0.296 4.636 4.340 0.000 0.000 0.227 54 L C 0.950 177.830 176.870 0.016 0.000 1.146 54 L CA 0.994 55.844 54.840 0.016 0.000 0.858 54 L CB 0.033 42.104 42.059 0.020 0.000 0.969 54 L HN 0.355 nan 8.230 nan 0.000 0.451 55 D N -1.489 118.921 120.400 0.017 0.000 2.665 55 D HA 0.425 5.065 4.640 0.000 0.000 0.287 55 D C -1.334 174.963 176.300 -0.005 0.000 1.266 55 D CA -0.212 53.802 54.000 0.024 0.000 0.830 55 D CB 2.508 43.350 40.800 0.071 0.000 1.356 55 D HN -0.236 nan 8.370 nan 0.000 0.437 56 V N -2.030 117.878 119.914 -0.011 0.000 3.040 56 V HA 0.784 4.904 4.120 0.000 0.000 0.312 56 V C -2.814 173.257 176.094 -0.039 0.000 1.115 56 V CA -2.214 60.066 62.300 -0.033 0.000 0.998 56 V CB 1.593 33.392 31.823 -0.041 0.000 1.042 56 V HN 0.368 nan 8.190 nan 0.000 0.433 57 P HA 0.316 nan 4.420 nan 0.000 0.271 57 P C 0.687 177.957 177.300 -0.050 0.000 1.216 57 P CA 0.194 63.271 63.100 -0.039 0.000 0.771 57 P CB 1.130 32.819 31.700 -0.019 0.000 0.864 58 S N 1.009 116.666 115.700 -0.072 0.000 2.368 58 S HA -0.046 4.424 4.470 0.000 0.000 0.225 58 S C 1.262 175.837 174.600 -0.042 0.000 1.030 58 S CA 2.080 60.238 58.200 -0.069 0.000 0.999 58 S CB -0.850 62.293 63.200 -0.095 0.000 0.844 58 S HN 0.796 nan 8.310 nan 0.000 0.459 59 T N -0.747 113.788 114.554 -0.032 0.000 2.903 59 T HA 0.627 4.977 4.350 0.000 0.000 0.299 59 T C 0.073 174.773 174.700 -0.000 0.000 1.093 59 T CA -0.275 61.816 62.100 -0.014 0.000 1.002 59 T CB 1.622 nan 68.868 nan 0.000 1.127 59 T HN 0.757 nan 8.240 nan 0.000 0.488 60 G N -0.903 107.903 108.800 0.010 0.000 2.592 60 G HA2 0.632 4.592 3.960 0.000 0.000 0.684 60 G HA3 0.632 4.592 3.960 0.000 0.000 0.684 60 G C -0.509 174.408 174.900 0.028 0.000 1.291 60 G CA 0.528 45.646 45.100 0.030 0.000 0.891 60 G HN 1.864 nan 8.290 nan 0.000 0.544 61 E N -1.300 118.937 120.200 0.062 0.000 2.359 61 E HA 0.922 5.272 4.350 0.000 0.000 0.266 61 E C -0.860 175.790 176.600 0.083 0.000 0.920 61 E CA -0.276 56.152 56.400 0.048 0.000 0.788 61 E CB 2.170 31.940 29.700 0.116 0.000 1.279 61 E HN 2.105 nan 8.360 nan 0.000 0.438 62 L N 0.970 122.185 121.223 -0.015 0.000 2.438 62 L HA 0.749 5.089 4.340 0.000 0.000 0.270 62 L C -1.974 174.905 176.870 0.015 0.000 0.972 62 L CA -0.747 54.138 54.840 0.075 0.000 0.831 62 L CB 1.574 43.658 42.059 0.042 0.000 1.273 62 L HN 0.686 nan 8.230 nan 0.000 0.405 63 Y N 4.257 124.643 120.300 0.144 0.000 2.485 63 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 63 Y C -0.894 175.203 175.900 0.328 0.000 0.998 63 Y CA -0.619 57.594 58.100 0.188 0.000 1.059 63 Y CB 1.939 40.450 38.460 0.084 0.000 1.234 63 Y HN 0.371 nan 8.280 nan 0.000 0.461 64 F N 3.400 123.416 119.950 0.111 0.000 2.347 64 F HA 0.327 4.854 4.527 0.000 0.000 0.366 64 F C 0.317 176.157 175.800 0.068 0.000 1.107 64 F CA -0.943 57.090 58.000 0.055 0.000 1.058 64 F CB 0.221 39.230 39.000 0.015 0.000 1.236 64 F HN 0.625 nan 8.300 nan 0.000 0.456 65 D N 0.780 121.248 120.400 0.114 0.000 3.528 65 D HA -0.294 4.346 4.640 0.000 0.000 0.163 65 D C 1.019 177.397 176.300 0.130 0.000 1.069 65 D CA 1.748 55.798 54.000 0.084 0.000 1.082 65 D CB -0.466 40.384 40.800 0.082 0.000 0.538 65 D HN 0.560 nan 8.370 nan 0.000 0.579 66 D N 1.120 121.593 120.400 0.122 0.000 2.340 66 D HA -0.033 4.607 4.640 0.000 0.000 0.220 66 D C 0.423 176.871 176.300 0.247 0.000 1.039 66 D CA 0.382 54.466 54.000 0.140 0.000 0.866 66 D CB -0.166 40.682 40.800 0.079 0.000 0.913 66 D HN 0.266 nan 8.370 nan 0.000 0.523 67 R N 0.541 121.180 120.500 0.233 0.000 2.265 67 R HA 0.331 4.671 4.340 0.000 0.000 0.314 67 R C -0.369 175.982 176.300 0.084 0.000 1.053 67 R CA -0.987 55.206 56.100 0.155 0.000 0.931 67 R CB 1.242 31.595 30.300 0.089 0.000 1.024 67 R HN 0.035 nan 8.270 nan 0.000 0.457 68 L N 4.850 125.998 121.223 -0.125 0.000 2.410 68 L HA 0.022 4.362 4.340 0.000 0.000 0.273 68 L C 0.792 177.488 176.870 -0.289 0.000 1.144 68 L CA 0.419 54.952 54.840 -0.511 0.000 0.863 68 L CB 1.445 43.230 42.059 -0.458 0.000 1.140 68 L HN 0.665 nan 8.230 nan 0.000 0.463 69 V N 2.034 121.772 119.914 -0.293 0.000 3.635 69 V HA 0.775 4.895 4.120 0.000 0.000 0.266 69 V C 0.493 176.455 176.094 -0.219 0.000 1.316 69 V CA 0.482 62.623 62.300 -0.265 0.000 1.060 69 V CB -0.430 31.142 31.823 -0.419 0.000 0.820 69 V HN 0.940 nan 8.190 nan 0.000 0.447 70 A N -0.429 122.266 122.820 -0.209 0.000 2.594 70 A HA 0.797 5.117 4.320 0.000 0.000 0.296 70 A C -0.725 176.774 177.584 -0.141 0.000 1.061 70 A CA 0.302 52.250 52.037 -0.149 0.000 0.689 70 A CB 1.581 20.512 19.000 -0.114 0.000 1.280 70 A HN 0.760 nan 8.150 nan 0.000 0.406 71 S N 1.856 117.495 115.700 -0.101 0.000 2.626 71 S HA 0.484 4.954 4.470 0.000 0.000 0.275 71 S C -0.535 174.037 174.600 -0.048 0.000 1.175 71 S CA -0.423 57.732 58.200 -0.076 0.000 0.982 71 S CB 0.353 63.502 63.200 -0.086 0.000 1.093 71 S HN 1.103 nan 8.310 nan 0.000 0.472 72 N N 3.249 121.930 118.700 -0.033 0.000 2.678 72 N HA -0.219 4.521 4.740 0.000 0.000 0.268 72 N C 0.930 176.421 175.510 -0.030 0.000 1.010 72 N CA 1.486 54.520 53.050 -0.026 0.000 0.784 72 N CB -1.326 37.151 38.487 -0.017 0.000 0.905 72 N HN 1.602 nan 8.380 nan 0.000 0.552 73 G N -0.748 108.030 108.800 -0.036 0.000 2.179 73 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 73 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 73 G C -0.021 174.858 174.900 -0.035 0.000 0.977 73 G CA 0.770 45.850 45.100 -0.034 0.000 0.641 73 G HN 0.641 nan 8.290 nan 0.000 0.533 74 K N 0.254 120.629 120.400 -0.043 0.000 2.339 74 K HA 0.628 4.948 4.320 0.000 0.000 0.264 74 K C -0.381 176.181 176.600 -0.062 0.000 0.986 74 K CA -1.123 55.135 56.287 -0.048 0.000 0.866 74 K CB 0.803 33.275 32.500 -0.047 0.000 1.103 74 K HN 0.092 nan 8.250 nan 0.000 0.441 75 L N 7.382 128.570 121.223 -0.059 0.000 2.342 75 L HA 0.195 4.535 4.340 0.000 0.000 0.285 75 L C 0.579 177.399 176.870 -0.083 0.000 1.095 75 L CA 0.393 55.189 54.840 -0.073 0.000 0.843 75 L CB 0.269 42.291 42.059 -0.061 0.000 1.201 75 L HN 0.799 nan 8.230 nan 0.000 0.445 76 I N 4.094 124.600 120.570 -0.107 0.000 2.494 76 I HA 0.047 4.217 4.170 0.000 0.000 0.250 76 I C 0.061 176.109 176.117 -0.116 0.000 1.112 76 I CA 0.520 61.754 61.300 -0.109 0.000 1.438 76 I CB 0.131 38.053 38.000 -0.131 0.000 1.111 76 I HN 0.264 nan 8.210 nan 0.000 0.431 77 V N 3.734 123.558 119.914 -0.149 0.000 2.409 77 V HA 0.312 4.432 4.120 0.000 0.000 0.290 77 V C -2.289 173.707 176.094 -0.163 0.000 1.017 77 V CA -1.560 60.645 62.300 -0.159 0.000 0.841 77 V CB 1.498 33.195 31.823 -0.209 0.000 1.003 77 V HN 0.007 nan 8.190 nan 0.000 0.426 78 P HA 0.207 nan 4.420 nan 0.000 0.271 78 P C -2.189 175.048 177.300 -0.105 0.000 1.244 78 P CA -1.369 61.674 63.100 -0.096 0.000 0.793 78 P CB 0.359 32.019 31.700 -0.067 0.000 0.984 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 1.385 178.658 177.300 -0.045 0.000 1.153 79 P CA 1.747 64.813 63.100 -0.055 0.000 0.858 79 P CB -0.333 31.359 31.700 -0.014 0.000 0.789 80 E N -0.344 119.834 120.200 -0.038 0.000 2.331 80 E HA -0.180 4.170 4.350 0.000 0.000 0.199 80 E C 0.454 177.030 176.600 -0.041 0.000 1.008 80 E CA 1.087 57.469 56.400 -0.031 0.000 0.843 80 E CB -0.868 28.814 29.700 -0.030 0.000 0.761 80 E HN 0.299 nan 8.360 nan 0.000 0.507 81 D N 0.448 120.808 120.400 -0.066 0.000 2.395 81 D HA 0.124 4.764 4.640 0.000 0.000 0.213 81 D C 1.207 177.450 176.300 -0.094 0.000 1.110 81 D CA -0.047 53.910 54.000 -0.072 0.000 0.835 81 D CB 0.243 40.996 40.800 -0.079 0.000 0.965 81 D HN 0.192 nan 8.370 nan 0.000 0.505 82 R N 0.702 121.135 120.500 -0.112 0.000 2.300 82 R HA 0.163 4.503 4.340 0.000 0.000 0.199 82 R C 0.078 176.396 176.300 0.030 0.000 0.920 82 R CA -0.069 55.943 56.100 -0.146 0.000 1.046 82 R CB 0.377 30.490 30.300 -0.311 0.000 0.984 82 R HN -0.098 nan 8.270 nan 0.000 0.493 83 K N 1.068 121.484 120.400 0.027 0.000 3.353 83 K HA -0.144 4.176 4.320 0.000 0.000 0.272 83 K C -1.009 175.641 176.600 0.083 0.000 1.071 83 K CA 0.475 56.794 56.287 0.053 0.000 0.789 83 K CB -1.358 31.180 32.500 0.065 0.000 1.325 83 K HN 0.238 nan 8.250 nan 0.000 0.464 84 I N 0.076 120.688 120.570 0.070 0.000 2.569 84 I HA 0.419 4.590 4.170 0.000 0.000 0.296 84 I C 0.797 176.946 176.117 0.054 0.000 1.028 84 I CA -0.852 60.496 61.300 0.080 0.000 1.082 84 I CB 2.178 40.242 38.000 0.105 0.000 1.264 84 I HN 0.235 nan 8.210 nan 0.000 0.429 85 G N 6.032 114.854 108.800 0.037 0.000 2.415 85 G HA2 0.763 4.723 3.960 0.000 0.000 0.327 85 G HA3 0.763 4.723 3.960 0.000 0.000 0.327 85 G C -0.902 174.000 174.900 0.004 0.000 1.182 85 G CA -0.552 44.562 45.100 0.023 0.000 0.924 85 G HN 0.435 nan 8.290 nan 0.000 0.470 86 M N 1.750 121.366 119.600 0.026 0.000 2.393 86 M HA 0.419 4.899 4.480 0.000 0.000 0.316 86 M C -0.916 175.367 176.300 -0.028 0.000 1.087 86 M CA -0.816 54.471 55.300 -0.022 0.000 0.937 86 M CB 2.950 35.643 32.600 0.155 0.000 1.668 86 M HN 0.156 nan 8.290 nan 0.000 0.438 87 V N 3.785 123.591 119.914 -0.180 0.000 2.340 87 V HA 0.430 4.550 4.120 0.000 0.000 0.277 87 V C -0.872 175.126 176.094 -0.161 0.000 1.017 87 V CA -0.491 61.722 62.300 -0.144 0.000 0.820 87 V CB 0.577 32.228 31.823 -0.286 0.000 1.028 87 V HN 0.636 nan 8.190 nan 0.000 0.436 88 F N 1.830 121.854 119.950 0.124 0.000 2.380 88 F HA 0.498 5.025 4.527 0.000 0.000 0.321 88 F C 1.841 177.816 175.800 0.291 0.000 1.103 88 F CA 0.650 58.739 58.000 0.148 0.000 1.067 88 F CB 1.293 40.359 39.000 0.111 0.000 1.265 88 F HN 0.525 nan 8.300 nan 0.000 0.517 89 Q N -0.020 120.018 119.800 0.397 0.000 2.045 89 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 89 Q C 1.802 177.907 176.000 0.175 0.000 0.991 89 Q CA 2.448 58.432 55.803 0.302 0.000 0.851 89 Q CB -2.011 nan 28.738 nan 0.000 0.911 89 Q HN 0.783 nan 8.270 nan 0.000 0.418 90 T N -1.974 112.639 114.554 0.097 0.000 3.308 90 T HA 0.067 4.417 4.350 0.000 0.000 0.255 90 T C 0.669 175.297 174.700 -0.120 0.000 1.162 90 T CA -0.143 61.908 62.100 -0.082 0.000 1.031 90 T CB -1.278 67.557 68.868 -0.056 0.000 0.973 90 T HN 0.767 nan 8.240 nan 0.000 0.544 91 W N 1.395 122.726 121.300 0.052 0.000 2.385 91 W HA 0.494 5.154 4.660 0.000 0.000 0.336 91 W C -0.687 175.827 176.519 -0.010 0.000 1.351 91 W CA -1.085 56.284 57.345 0.039 0.000 1.295 91 W CB -0.378 29.114 29.460 0.053 0.000 1.239 91 W HN 0.286 nan 8.180 nan 0.000 0.565 92 A N 6.478 129.325 122.820 0.046 0.000 2.427 92 A HA 0.546 4.866 4.320 0.000 0.000 0.298 92 A C -0.845 176.738 177.584 -0.001 0.000 1.036 92 A CA -0.976 50.988 52.037 -0.122 0.000 0.701 92 A CB 1.302 20.140 19.000 -0.269 0.000 1.250 92 A HN 0.512 nan 8.150 nan 0.000 0.412 93 L N 1.648 122.935 121.223 0.107 0.000 2.439 93 L HA 0.174 4.514 4.340 0.000 0.000 0.269 93 L C -0.115 176.747 176.870 -0.013 0.000 1.179 93 L CA 0.220 55.136 54.840 0.125 0.000 0.828 93 L CB -0.608 41.572 42.059 0.202 0.000 1.106 93 L HN 0.658 nan 8.230 nan 0.000 0.467 94 Y N 4.058 124.365 120.300 0.011 0.000 2.605 94 Y HA 0.063 4.613 4.550 0.000 0.000 0.336 94 Y C -0.978 174.936 175.900 0.023 0.000 1.111 94 Y CA -1.195 56.887 58.100 -0.030 0.000 1.422 94 Y CB -0.074 38.320 38.460 -0.110 0.000 1.193 94 Y HN 0.485 nan 8.280 nan 0.000 0.526 95 P HA -0.217 nan 4.420 nan 0.000 0.222 95 P C 0.743 178.079 177.300 0.061 0.000 1.147 95 P CA 1.385 64.523 63.100 0.063 0.000 0.790 95 P CB 0.470 32.160 31.700 -0.017 0.000 0.780 96 N N -0.311 118.440 118.700 0.085 0.000 2.235 96 N HA 0.108 4.848 4.740 0.000 0.000 0.209 96 N C -0.213 175.453 175.510 0.260 0.000 1.122 96 N CA -0.015 53.059 53.050 0.040 0.000 0.845 96 N CB 0.210 38.698 38.487 0.002 0.000 1.004 96 N HN 0.171 nan 8.380 nan 0.000 0.499 97 L N 1.068 122.496 121.223 0.342 0.000 2.381 97 L HA 0.324 4.664 4.340 0.000 0.000 0.268 97 L C 0.680 177.740 176.870 0.317 0.000 0.997 97 L CA -0.861 54.160 54.840 0.302 0.000 0.818 97 L CB 1.968 44.103 42.059 0.127 0.000 1.310 97 L HN -0.017 nan 8.230 nan 0.000 0.416 98 T N -1.065 113.551 114.554 0.104 0.000 2.748 98 T HA 0.185 4.535 4.350 0.000 0.000 0.304 98 T C 1.313 176.060 174.700 0.079 0.000 1.041 98 T CA 0.105 62.161 62.100 -0.074 0.000 1.033 98 T CB 1.120 69.882 68.868 -0.176 0.000 0.995 98 T HN 0.679 nan 8.240 nan 0.000 0.536 99 A N 0.766 123.625 122.820 0.064 0.000 1.908 99 A HA -0.002 4.318 4.320 0.000 0.000 0.218 99 A C 1.949 179.581 177.584 0.079 0.000 1.181 99 A CA 1.712 53.794 52.037 0.075 0.000 0.627 99 A CB -1.289 17.731 19.000 0.034 0.000 0.818 99 A HN 0.904 nan 8.150 nan 0.000 0.445 100 F N 0.932 120.859 119.950 -0.039 0.000 2.069 100 F HA -0.213 4.314 4.527 0.000 0.000 0.298 100 F C 2.242 178.049 175.800 0.011 0.000 1.113 100 F CA 2.416 60.398 58.000 -0.029 0.000 1.214 100 F CB -0.332 38.633 39.000 -0.058 0.000 0.978 100 F HN 0.365 nan 8.300 nan 0.000 0.474 101 E N -0.078 120.257 120.200 0.225 0.000 2.153 101 E HA -0.225 4.126 4.350 0.000 0.000 0.194 101 E C 2.011 178.639 176.600 0.047 0.000 0.988 101 E CA 1.066 57.551 56.400 0.141 0.000 0.811 101 E CB -0.326 29.485 29.700 0.183 0.000 0.746 101 E HN 0.502 nan 8.360 nan 0.000 0.466 102 N N 0.744 119.481 118.700 0.062 0.000 2.084 102 N HA -0.124 4.616 4.740 0.000 0.000 0.190 102 N C 1.956 177.511 175.510 0.074 0.000 1.030 102 N CA 1.047 54.155 53.050 0.098 0.000 0.849 102 N CB -0.064 38.509 38.487 0.142 0.000 1.012 102 N HN 0.163 nan 8.380 nan 0.000 0.423 103 I N 1.110 121.665 120.570 -0.024 0.000 2.394 103 I HA -0.163 4.007 4.170 0.000 0.000 0.251 103 I C 2.283 178.330 176.117 -0.118 0.000 1.136 103 I CA 0.664 61.924 61.300 -0.067 0.000 1.425 103 I CB -0.143 37.786 38.000 -0.119 0.000 1.079 103 I HN 0.051 nan 8.210 nan 0.000 0.425 104 A N 0.245 122.925 122.820 -0.234 0.000 2.016 104 A HA -0.160 4.160 4.320 0.000 0.000 0.217 104 A C 2.125 179.680 177.584 -0.048 0.000 1.162 104 A CA 0.580 52.478 52.037 -0.233 0.000 0.662 104 A CB -0.766 17.974 19.000 -0.434 0.000 0.812 104 A HN 0.392 nan 8.150 nan 0.000 0.450 105 F N 1.774 121.654 119.950 -0.117 0.000 2.063 105 F HA -0.159 4.368 4.527 0.000 0.000 0.298 105 F C -0.768 174.996 175.800 -0.059 0.000 1.109 105 F CA 2.325 60.270 58.000 -0.091 0.000 1.212 105 F CB -1.220 37.712 39.000 -0.113 0.000 0.973 105 F HN 0.188 nan 8.300 nan 0.000 0.480 106 P HA -0.128 nan 4.420 nan 0.000 0.223 106 P C 1.336 178.538 177.300 -0.163 0.000 1.144 106 P CA 1.402 64.420 63.100 -0.137 0.000 0.783 106 P CB -0.182 31.517 31.700 -0.002 0.000 0.771 107 L N -2.150 118.988 121.223 -0.141 0.000 2.611 107 L HA 0.094 4.434 4.340 0.000 0.000 0.229 107 L C 1.772 178.564 176.870 -0.130 0.000 1.137 107 L CA 0.339 55.111 54.840 -0.113 0.000 0.901 107 L CB -0.965 41.046 42.059 -0.081 0.000 1.098 107 L HN -0.052 nan 8.230 nan 0.000 0.456 108 T N 0.067 114.495 114.554 -0.209 0.000 2.720 108 T HA -0.166 4.184 4.350 0.000 0.000 0.268 108 T C 1.082 175.699 174.700 -0.138 0.000 1.037 108 T CA 1.596 63.581 62.100 -0.191 0.000 1.144 108 T CB -0.216 68.457 68.868 -0.325 0.000 0.864 108 T HN 0.438 nan 8.240 nan 0.000 0.444 109 N N 0.113 118.723 118.700 -0.150 0.000 2.458 109 N HA 0.249 4.989 4.740 0.000 0.000 0.274 109 N C 0.274 175.737 175.510 -0.077 0.000 1.242 109 N CA -0.190 52.799 53.050 -0.101 0.000 0.904 109 N CB 0.403 38.828 38.487 -0.105 0.000 1.206 109 N HN 0.108 nan 8.380 nan 0.000 0.510 110 M N 0.127 119.684 119.600 -0.071 0.000 2.419 110 M HA 0.173 4.653 4.480 0.000 0.000 0.252 110 M C 0.082 176.360 176.300 -0.037 0.000 1.143 110 M CA 0.275 55.544 55.300 -0.052 0.000 0.985 110 M CB -0.613 31.955 32.600 -0.053 0.000 1.489 110 M HN 0.052 nan 8.290 nan 0.000 0.484 111 K N 0.715 121.094 120.400 -0.035 0.000 3.125 111 K HA -0.156 4.164 4.320 0.000 0.000 0.268 111 K C -0.604 175.986 176.600 -0.017 0.000 1.078 111 K CA 0.666 56.939 56.287 -0.024 0.000 0.775 111 K CB -1.412 31.076 32.500 -0.021 0.000 1.253 111 K HN 0.389 nan 8.250 nan 0.000 0.486 112 M N 0.420 120.009 119.600 -0.018 0.000 2.456 112 M HA 0.237 4.717 4.480 0.000 0.000 0.324 112 M C 0.694 176.994 176.300 -0.001 0.000 1.124 112 M CA -0.708 54.587 55.300 -0.009 0.000 0.959 112 M CB 1.994 34.588 32.600 -0.011 0.000 1.692 112 M HN 0.211 nan 8.290 nan 0.000 0.444 113 S N 1.452 117.156 115.700 0.007 0.000 2.617 113 S HA 0.377 4.847 4.470 0.000 0.000 0.259 113 S C 1.274 175.891 174.600 0.027 0.000 1.301 113 S CA 0.005 58.214 58.200 0.014 0.000 0.984 113 S CB 0.867 64.076 63.200 0.015 0.000 0.954 113 S HN 0.796 nan 8.310 nan 0.000 0.572 114 K N 0.399 120.820 120.400 0.035 0.000 2.063 114 K HA -0.139 4.181 4.320 0.000 0.000 0.208 114 K C 2.022 178.663 176.600 0.070 0.000 1.048 114 K CA 2.192 58.514 56.287 0.058 0.000 0.928 114 K CB -1.674 30.857 32.500 0.051 0.000 0.713 114 K HN 0.847 nan 8.250 nan 0.000 0.442 115 E N 0.879 121.109 120.200 0.050 0.000 2.058 115 E HA -0.173 4.177 4.350 0.000 0.000 0.194 115 E C 2.048 178.681 176.600 0.055 0.000 0.997 115 E CA 2.045 58.475 56.400 0.051 0.000 0.801 115 E CB -0.186 29.534 29.700 0.034 0.000 0.746 115 E HN 0.756 nan 8.360 nan 0.000 0.450 116 E N -0.100 120.124 120.200 0.040 0.000 2.110 116 E HA -0.162 4.188 4.350 0.000 0.000 0.193 116 E C 2.276 178.897 176.600 0.035 0.000 0.988 116 E CA 1.283 57.702 56.400 0.031 0.000 0.804 116 E CB -0.196 29.515 29.700 0.017 0.000 0.745 116 E HN 0.375 nan 8.360 nan 0.000 0.458 117 I N 0.608 121.203 120.570 0.041 0.000 2.142 117 I HA -0.279 3.891 4.170 0.000 0.000 0.240 117 I C 2.648 178.806 176.117 0.068 0.000 1.078 117 I CA 0.968 62.287 61.300 0.031 0.000 1.343 117 I CB -0.155 37.868 38.000 0.039 0.000 1.046 117 I HN 0.010 nan 8.210 nan 0.000 0.405 118 R N 1.651 122.248 120.500 0.162 0.000 2.097 118 R HA -0.212 4.128 4.340 0.000 0.000 0.236 118 R C 2.185 178.592 176.300 0.178 0.000 1.135 118 R CA 1.903 58.162 56.100 0.264 0.000 0.934 118 R CB -0.326 30.099 30.300 0.208 0.000 0.846 118 R HN 0.191 nan 8.270 nan 0.000 0.431 119 K N -0.463 120.004 120.400 0.113 0.000 2.032 119 K HA -0.160 4.160 4.320 0.000 0.000 0.209 119 K C 2.270 178.913 176.600 0.071 0.000 1.048 119 K CA 1.381 57.721 56.287 0.088 0.000 0.927 119 K CB -0.223 32.313 32.500 0.059 0.000 0.712 119 K HN 0.024 nan 8.250 nan 0.000 0.441 120 R N 1.172 121.699 120.500 0.044 0.000 2.081 120 R HA -0.091 4.249 4.340 0.000 0.000 0.235 120 R C 2.107 178.414 176.300 0.011 0.000 1.131 120 R CA 1.158 57.270 56.100 0.020 0.000 0.960 120 R CB -0.706 29.593 30.300 -0.001 0.000 0.856 120 R HN 0.058 nan 8.270 nan 0.000 0.436 121 V N 1.193 121.100 119.914 -0.011 0.000 2.295 121 V HA -0.203 3.917 4.120 0.000 0.000 0.246 121 V C 2.270 178.394 176.094 0.049 0.000 1.049 121 V CA 1.883 64.146 62.300 -0.063 0.000 1.024 121 V CB -0.391 31.256 31.823 -0.294 0.000 0.648 121 V HN 0.390 nan 8.190 nan 0.000 0.447 122 E N -0.303 119.982 120.200 0.143 0.000 2.077 122 E HA -0.271 4.079 4.350 0.000 0.000 0.193 122 E C 2.253 178.972 176.600 0.199 0.000 0.989 122 E CA 1.364 57.915 56.400 0.252 0.000 0.800 122 E CB -0.090 29.792 29.700 0.304 0.000 0.746 122 E HN 0.720 nan 8.360 nan 0.000 0.452 123 E N 0.780 121.045 120.200 0.108 0.000 2.058 123 E HA -0.186 4.164 4.350 0.000 0.000 0.194 123 E C 2.174 178.807 176.600 0.055 0.000 0.997 123 E CA 1.159 57.597 56.400 0.063 0.000 0.801 123 E CB 0.005 29.728 29.700 0.039 0.000 0.746 123 E HN 0.083 nan 8.360 nan 0.000 0.450 124 V N 0.591 120.532 119.914 0.045 0.000 2.515 124 V HA -0.157 3.963 4.120 0.000 0.000 0.250 124 V C 2.224 178.346 176.094 0.047 0.000 1.058 124 V CA 1.877 64.195 62.300 0.030 0.000 1.064 124 V CB -0.348 31.480 31.823 0.008 0.000 0.675 124 V HN 0.477 nan 8.190 nan 0.000 0.461 125 A N -0.450 122.418 122.820 0.079 0.000 1.933 125 A HA -0.233 4.087 4.320 0.000 0.000 0.218 125 A C 2.238 179.910 177.584 0.146 0.000 1.175 125 A CA 2.042 54.145 52.037 0.110 0.000 0.628 125 A CB -0.462 18.625 19.000 0.145 0.000 0.814 125 A HN 0.598 nan 8.150 nan 0.000 0.444 126 K N -0.525 119.959 120.400 0.140 0.000 2.103 126 K HA 0.055 4.375 4.320 0.000 0.000 0.204 126 K C 1.707 178.337 176.600 0.049 0.000 1.052 126 K CA 1.248 57.582 56.287 0.078 0.000 0.945 126 K CB -0.272 32.224 32.500 -0.007 0.000 0.722 126 K HN 0.533 nan 8.250 nan 0.000 0.443 127 I N 0.920 121.514 120.570 0.040 0.000 2.315 127 I HA -0.228 3.942 4.170 0.000 0.000 0.248 127 I C 1.632 177.766 176.117 0.029 0.000 1.117 127 I CA 0.812 62.128 61.300 0.025 0.000 1.404 127 I CB -0.045 37.965 38.000 0.018 0.000 1.071 127 I HN 0.132 nan 8.210 nan 0.000 0.419 128 L N -0.134 121.112 121.223 0.038 0.000 2.592 128 L HA 0.023 4.363 4.340 0.000 0.000 0.227 128 L C 0.439 177.343 176.870 0.057 0.000 1.127 128 L CA 0.789 55.649 54.840 0.034 0.000 0.884 128 L CB -1.181 40.889 42.059 0.019 0.000 1.065 128 L HN 0.313 nan 8.230 nan 0.000 0.457 129 D N 0.735 121.187 120.400 0.085 0.000 2.772 129 D HA -0.230 4.410 4.640 0.000 0.000 0.233 129 D C 0.541 176.969 176.300 0.214 0.000 1.143 129 D CA 0.664 54.747 54.000 0.138 0.000 0.700 129 D CB -0.921 39.940 40.800 0.101 0.000 1.076 129 D HN 0.472 nan 8.370 nan 0.000 0.430 130 I N -3.301 117.351 120.570 0.136 0.000 3.817 130 I HA 0.266 4.436 4.170 0.000 0.000 0.325 130 I C 1.475 177.578 176.117 -0.023 0.000 1.550 130 I CA -0.638 60.645 61.300 -0.029 0.000 1.100 130 I CB 0.051 38.008 38.000 -0.073 0.000 1.216 130 I HN 0.049 nan 8.210 nan 0.000 0.481 131 H N 2.976 122.097 119.070 0.084 0.000 2.421 131 H HA -0.181 4.375 4.556 0.000 0.000 0.298 131 H C 1.602 176.973 175.328 0.070 0.000 1.087 131 H CA 2.260 58.359 56.048 0.084 0.000 1.330 131 H CB 0.059 29.885 29.762 0.107 0.000 1.388 131 H HN 0.682 nan 8.280 nan 0.000 0.526 132 H N 0.197 119.314 119.070 0.079 0.000 2.555 132 H HA 0.029 4.585 4.556 0.000 0.000 0.269 132 H C 1.356 176.620 175.328 -0.107 0.000 0.988 132 H CA 1.053 57.110 56.048 0.015 0.000 1.178 132 H CB -0.681 29.102 29.762 0.036 0.000 1.373 132 H HN 0.307 nan 8.280 nan 0.000 0.588 133 V N -1.835 117.764 119.914 -0.525 0.000 2.988 133 V HA 0.230 4.350 4.120 0.000 0.000 0.356 133 V C 1.625 177.541 176.094 -0.297 0.000 1.380 133 V CA -0.357 61.568 62.300 -0.625 0.000 1.184 133 V CB -0.459 30.788 31.823 -0.959 0.000 1.204 133 V HN 0.113 nan 8.190 nan 0.000 0.530 134 L N 0.314 121.432 121.223 -0.175 0.000 2.265 134 L HA 0.013 4.353 4.340 0.000 0.000 0.215 134 L C 2.169 179.035 176.870 -0.008 0.000 1.117 134 L CA 1.269 56.075 54.840 -0.057 0.000 0.782 134 L CB -0.330 41.705 42.059 -0.041 0.000 0.914 134 L HN 0.466 nan 8.230 nan 0.000 0.441 135 N N -1.836 116.856 118.700 -0.014 0.000 2.412 135 N HA 0.006 4.746 4.740 0.000 0.000 0.184 135 N C 0.340 175.810 175.510 -0.067 0.000 1.101 135 N CA 0.238 53.256 53.050 -0.053 0.000 0.881 135 N CB 0.092 38.546 38.487 -0.055 0.000 0.969 135 N HN 0.464 nan 8.380 nan 0.000 0.459 136 H N -0.391 118.579 119.070 -0.167 0.000 2.629 136 H HA 0.106 4.662 4.556 0.000 0.000 0.357 136 H C -0.078 175.154 175.328 -0.161 0.000 1.121 136 H CA -0.227 55.739 56.048 -0.135 0.000 1.406 136 H CB 0.731 30.467 29.762 -0.044 0.000 1.456 136 H HN -0.076 nan 8.280 nan 0.000 0.579 137 F N 1.805 121.822 119.950 0.112 0.000 2.382 137 F HA 0.085 4.612 4.527 0.000 0.000 0.331 137 F C -1.144 174.717 175.800 0.102 0.000 1.121 137 F CA -2.048 56.003 58.000 0.086 0.000 1.183 137 F CB 0.639 39.664 39.000 0.043 0.000 1.207 137 F HN 0.467 nan 8.300 nan 0.000 0.555 138 P HA -0.216 nan 4.420 nan 0.000 0.216 138 P C 1.532 178.934 177.300 0.170 0.000 1.150 138 P CA 1.599 64.823 63.100 0.206 0.000 0.843 138 P CB 0.000 31.808 31.700 0.179 0.000 0.787 139 R N 0.136 120.731 120.500 0.158 0.000 2.120 139 R HA -0.145 4.195 4.340 0.000 0.000 0.234 139 R C 1.280 177.650 176.300 0.118 0.000 1.123 139 R CA 1.334 57.496 56.100 0.104 0.000 0.975 139 R CB -0.243 30.091 30.300 0.057 0.000 0.866 139 R HN 0.080 nan 8.270 nan 0.000 0.446 140 E N -0.028 120.270 120.200 0.163 0.000 2.502 140 E HA 0.098 4.448 4.350 0.000 0.000 0.194 140 E C -0.336 176.397 176.600 0.222 0.000 1.062 140 E CA 0.170 56.665 56.400 0.158 0.000 0.867 140 E CB 0.199 29.959 29.700 0.098 0.000 0.888 140 E HN 0.282 nan 8.360 nan 0.000 0.510 141 L N 0.676 122.010 121.223 0.185 0.000 2.343 141 L HA 0.327 4.667 4.340 0.000 0.000 0.275 141 L C 0.728 177.664 176.870 0.109 0.000 1.056 141 L CA -0.910 54.014 54.840 0.140 0.000 0.804 141 L CB 1.365 43.490 42.059 0.110 0.000 1.203 141 L HN -0.001 nan 8.230 nan 0.000 0.440 142 S N 0.707 116.459 115.700 0.087 0.000 2.608 142 S HA 0.164 4.634 4.470 0.000 0.000 0.261 142 S C 1.251 175.906 174.600 0.092 0.000 1.314 142 S CA -0.155 58.094 58.200 0.081 0.000 0.992 142 S CB 1.243 64.485 63.200 0.070 0.000 0.935 142 S HN 0.792 nan 8.310 nan 0.000 0.564 143 G N 0.638 109.494 108.800 0.094 0.000 2.469 143 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 143 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 143 G C 1.355 176.326 174.900 0.118 0.000 1.150 143 G CA 0.712 45.883 45.100 0.119 0.000 0.763 143 G HN 1.017 nan 8.290 nan 0.000 0.561 144 G N 0.131 108.982 108.800 0.086 0.000 2.421 144 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 144 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 144 G C 1.809 176.741 174.900 0.054 0.000 1.171 144 G CA 1.043 46.184 45.100 0.068 0.000 0.775 144 G HN 0.521 nan 8.290 nan 0.000 0.543 145 Q N -0.215 119.615 119.800 0.050 0.000 2.170 145 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 145 Q C 2.703 178.726 176.000 0.038 0.000 0.976 145 Q CA 1.218 57.034 55.803 0.022 0.000 0.858 145 Q CB -0.138 28.594 28.738 -0.009 0.000 0.907 145 Q HN 0.589 nan 8.270 nan 0.000 0.433 146 Q N 0.454 120.308 119.800 0.090 0.000 2.079 146 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 146 Q C 2.085 178.128 176.000 0.072 0.000 0.974 146 Q CA 1.242 57.134 55.803 0.148 0.000 0.840 146 Q CB 0.005 28.900 28.738 0.261 0.000 0.898 146 Q HN 0.440 nan 8.270 nan 0.000 0.430 147 Q N 0.320 120.134 119.800 0.023 0.000 2.096 147 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 147 Q C 2.062 177.972 176.000 -0.149 0.000 0.982 147 Q CA 1.322 57.030 55.803 -0.157 0.000 0.850 147 Q CB -0.106 28.598 28.738 -0.057 0.000 0.901 147 Q HN 0.249 nan 8.270 nan 0.000 0.422 148 R N -0.231 120.236 120.500 -0.054 0.000 2.092 148 R HA -0.091 4.249 4.340 0.000 0.000 0.231 148 R C 2.280 178.556 176.300 -0.040 0.000 1.119 148 R CA 1.185 57.262 56.100 -0.039 0.000 0.970 148 R CB -0.215 30.081 30.300 -0.006 0.000 0.864 148 R HN 0.095 nan 8.270 nan 0.000 0.440 149 V N 0.742 120.642 119.914 -0.025 0.000 2.427 149 V HA -0.184 3.936 4.120 0.000 0.000 0.248 149 V C 2.348 178.433 176.094 -0.015 0.000 1.051 149 V CA 1.876 64.174 62.300 -0.003 0.000 1.048 149 V CB -0.530 31.314 31.823 0.035 0.000 0.666 149 V HN 0.395 nan 8.190 nan 0.000 0.456 150 A N -0.501 122.278 122.820 -0.069 0.000 1.930 150 A HA -0.129 4.191 4.320 0.000 0.000 0.217 150 A C 2.235 179.734 177.584 -0.142 0.000 1.175 150 A CA 1.592 53.553 52.037 -0.127 0.000 0.627 150 A CB -0.455 18.281 19.000 -0.441 0.000 0.815 150 A HN 0.479 nan 8.150 nan 0.000 0.443 151 L N -0.877 120.251 121.223 -0.158 0.000 2.027 151 L HA -0.172 4.168 4.340 0.000 0.000 0.206 151 L C 3.128 179.964 176.870 -0.057 0.000 1.074 151 L CA 1.020 55.790 54.840 -0.116 0.000 0.745 151 L CB -0.471 41.528 42.059 -0.100 0.000 0.898 151 L HN 0.442 nan 8.230 nan 0.000 0.433 152 A N -0.038 122.759 122.820 -0.039 0.000 1.892 152 A HA -0.300 4.020 4.320 0.000 0.000 0.218 152 A C 2.390 179.965 177.584 -0.014 0.000 1.188 152 A CA 2.108 54.133 52.037 -0.020 0.000 0.631 152 A CB -0.672 18.320 19.000 -0.013 0.000 0.822 152 A HN 0.386 nan 8.150 nan 0.000 0.447 153 R N -0.494 120.004 120.500 -0.004 0.000 2.081 153 R HA -0.093 4.247 4.340 0.000 0.000 0.235 153 R C 2.227 178.543 176.300 0.027 0.000 1.131 153 R CA 1.399 57.514 56.100 0.025 0.000 0.960 153 R CB -0.387 29.955 30.300 0.070 0.000 0.856 153 R HN 0.450 nan 8.270 nan 0.000 0.436 154 A N 0.415 123.239 122.820 0.007 0.000 2.015 154 A HA -0.042 4.278 4.320 0.000 0.000 0.219 154 A C 1.802 179.388 177.584 0.002 0.000 1.163 154 A CA 0.917 52.958 52.037 0.006 0.000 0.646 154 A CB -0.078 18.904 19.000 -0.030 0.000 0.806 154 A HN 0.352 nan 8.150 nan 0.000 0.448 155 L N -1.028 120.191 121.223 -0.006 0.000 2.667 155 L HA 0.143 4.483 4.340 0.000 0.000 0.232 155 L C 1.846 178.714 176.870 -0.003 0.000 1.138 155 L CA -0.132 54.706 54.840 -0.004 0.000 0.921 155 L CB 0.621 42.675 42.059 -0.009 0.000 1.180 155 L HN 0.208 nan 8.230 nan 0.000 0.487 156 V N 0.321 120.232 119.914 -0.005 0.000 2.626 156 V HA -0.192 3.928 4.120 0.000 0.000 0.252 156 V C 1.767 177.854 176.094 -0.013 0.000 1.067 156 V CA 1.740 64.031 62.300 -0.014 0.000 1.081 156 V CB -0.136 31.670 31.823 -0.027 0.000 0.686 156 V HN 0.449 nan 8.190 nan 0.000 0.468 157 K N 0.063 120.459 120.400 -0.006 0.000 2.446 157 K HA 0.128 4.448 4.320 0.000 0.000 0.203 157 K C 0.325 176.926 176.600 0.001 0.000 1.027 157 K CA 0.463 56.747 56.287 -0.006 0.000 1.166 157 K CB 0.042 32.538 32.500 -0.006 0.000 0.869 157 K HN 0.403 nan 8.250 nan 0.000 0.504 158 D N 1.565 121.967 120.400 0.003 0.000 2.737 158 D HA -0.102 4.538 4.640 0.000 0.000 0.238 158 D C -2.363 173.945 176.300 0.013 0.000 1.157 158 D CA 0.073 54.077 54.000 0.007 0.000 0.694 158 D CB -0.110 40.693 40.800 0.006 0.000 1.021 158 D HN 0.206 nan 8.370 nan 0.000 0.420 159 P HA 0.132 nan 4.420 nan 0.000 0.274 159 P C 0.571 177.888 177.300 0.028 0.000 1.246 159 P CA -0.170 62.947 63.100 0.028 0.000 0.795 159 P CB 1.096 32.813 31.700 0.029 0.000 1.006 160 S N -0.291 115.435 115.700 0.043 0.000 2.511 160 S HA 0.172 4.642 4.470 0.000 0.000 0.214 160 S C 0.438 175.051 174.600 0.021 0.000 0.997 160 S CA -0.146 58.072 58.200 0.031 0.000 0.908 160 S CB -0.214 63.010 63.200 0.041 0.000 0.803 160 S HN 0.338 nan 8.310 nan 0.000 0.504 161 L N 1.748 122.994 121.223 0.039 0.000 2.381 161 L HA 0.760 5.100 4.340 0.000 0.000 0.274 161 L C -1.420 175.462 176.870 0.019 0.000 0.988 161 L CA -1.056 53.798 54.840 0.023 0.000 0.824 161 L CB 1.959 44.046 42.059 0.046 0.000 1.263 161 L HN 0.271 nan 8.230 nan 0.000 0.410 162 L N 5.972 127.194 121.223 -0.002 0.000 2.325 162 L HA 0.635 4.975 4.340 0.000 0.000 0.281 162 L C -1.573 175.272 176.870 -0.043 0.000 1.004 162 L CA -0.217 54.610 54.840 -0.022 0.000 0.823 162 L CB 1.417 43.461 42.059 -0.026 0.000 1.236 162 L HN 0.577 nan 8.230 nan 0.000 0.415 163 L N 6.376 127.549 121.223 -0.084 0.000 2.298 163 L HA 0.514 4.854 4.340 0.000 0.000 0.284 163 L C -1.258 175.451 176.870 -0.267 0.000 1.013 163 L CA -0.722 54.030 54.840 -0.146 0.000 0.824 163 L CB 1.530 43.492 42.059 -0.162 0.000 1.221 163 L HN 0.437 nan 8.230 nan 0.000 0.418 164 L N 3.212 124.292 121.223 -0.237 0.000 2.319 164 L HA 0.422 4.762 4.340 0.000 0.000 0.281 164 L C -0.335 176.373 176.870 -0.270 0.000 1.005 164 L CA -0.157 54.507 54.840 -0.293 0.000 0.828 164 L CB 1.422 43.316 42.059 -0.275 0.000 1.227 164 L HN 0.361 nan 8.230 nan 0.000 0.415 165 D N 3.771 123.986 120.400 -0.308 0.000 2.412 165 D HA 0.184 4.824 4.640 0.000 0.000 0.224 165 D C -0.013 176.268 176.300 -0.032 0.000 1.093 165 D CA -0.174 53.748 54.000 -0.129 0.000 0.850 165 D CB 0.609 41.384 40.800 -0.042 0.000 1.046 165 D HN 0.566 nan 8.370 nan 0.000 0.507 166 E N 2.892 123.077 120.200 -0.025 0.000 2.149 166 E HA -0.183 4.167 4.350 0.000 0.000 0.191 166 E C -1.612 174.967 176.600 -0.034 0.000 1.384 166 E CA 0.009 56.419 56.400 0.017 0.000 0.698 166 E CB -0.241 29.517 29.700 0.098 0.000 1.086 166 E HN 0.538 nan 8.360 nan 0.000 0.338 167 P HA -0.096 nan 4.420 nan 0.000 0.227 167 P C 0.803 177.963 177.300 -0.234 0.000 1.161 167 P CA 1.013 63.902 63.100 -0.352 0.000 0.788 167 P CB 0.158 31.358 31.700 -0.832 0.000 0.822 168 F N 0.481 120.500 119.950 0.115 0.000 2.559 168 F HA 0.291 4.818 4.527 0.000 0.000 0.286 168 F C 2.085 177.952 175.800 0.112 0.000 1.108 168 F CA -0.326 57.733 58.000 0.098 0.000 1.436 168 F CB -1.485 37.549 39.000 0.058 0.000 1.130 168 F HN -0.150 nan 8.300 nan 0.000 0.584 169 S N 0.487 116.356 115.700 0.282 0.000 2.572 169 S HA 0.324 4.794 4.470 0.000 0.000 0.267 169 S C 1.259 175.974 174.600 0.191 0.000 1.361 169 S CA 0.580 58.921 58.200 0.236 0.000 1.009 169 S CB -0.854 nan 63.200 nan 0.000 0.888 169 S HN 0.889 nan 8.310 nan 0.000 0.553 170 N N -1.206 117.584 118.700 0.150 0.000 2.776 170 N HA -0.085 4.655 4.740 0.000 0.000 0.250 170 N C -0.131 175.450 175.510 0.118 0.000 1.112 170 N CA 1.367 54.483 53.050 0.110 0.000 0.733 170 N CB -2.321 36.219 38.487 0.088 0.000 1.097 170 N HN 0.873 nan 8.380 nan 0.000 0.558 171 L N -0.941 120.362 121.223 0.133 0.000 2.401 171 L HA 0.674 5.014 4.340 0.000 0.000 0.266 171 L C 0.799 177.724 176.870 0.092 0.000 0.991 171 L CA -0.318 54.600 54.840 0.131 0.000 0.818 171 L CB 1.903 44.070 42.059 0.181 0.000 1.321 171 L HN 0.541 nan 8.230 nan 0.000 0.413 172 D N 1.146 121.591 120.400 0.074 0.000 2.443 172 D HA 0.291 4.931 4.640 0.000 0.000 0.234 172 D C 1.084 177.409 176.300 0.043 0.000 1.172 172 D CA 0.570 54.600 54.000 0.050 0.000 0.878 172 D CB 0.901 nan 40.800 nan 0.000 1.204 172 D HN 0.793 nan 8.370 nan 0.000 0.453 173 A N 0.906 123.741 122.820 0.025 0.000 1.877 173 A HA 0.208 4.528 4.320 0.000 0.000 0.216 173 A C 2.667 180.251 177.584 -0.001 0.000 1.186 173 A CA 3.006 55.048 52.037 0.009 0.000 0.620 173 A CB -0.856 18.142 19.000 -0.003 0.000 0.822 173 A HN 1.260 nan 8.150 nan 0.000 0.443 174 R N -0.873 119.628 120.500 0.002 0.000 2.285 174 R HA 0.125 4.465 4.340 0.000 0.000 0.213 174 R C 1.739 178.040 176.300 0.003 0.000 1.068 174 R CA 1.716 57.814 56.100 -0.003 0.000 1.004 174 R CB -0.973 nan 30.300 nan 0.000 0.873 174 R HN 0.595 nan 8.270 nan 0.000 0.467 175 M N -0.624 118.987 119.600 0.019 0.000 2.501 175 M HA 0.168 4.648 4.480 0.000 0.000 0.261 175 M C 2.094 178.407 176.300 0.023 0.000 1.129 175 M CA 0.711 56.031 55.300 0.033 0.000 1.126 175 M CB -0.154 32.484 32.600 0.063 0.000 1.359 175 M HN 0.353 nan 8.290 nan 0.000 0.471 176 R N 0.713 121.218 120.500 0.008 0.000 2.091 176 R HA -0.160 4.180 4.340 0.000 0.000 0.238 176 R C 1.635 177.849 176.300 -0.144 0.000 1.136 176 R CA 1.397 57.473 56.100 -0.040 0.000 0.959 176 R CB -0.275 30.006 30.300 -0.032 0.000 0.856 176 R HN 0.309 nan 8.270 nan 0.000 0.437 177 D N 0.076 120.414 120.400 -0.103 0.000 2.116 177 D HA -0.126 4.514 4.640 0.000 0.000 0.193 177 D C 1.953 178.187 176.300 -0.111 0.000 0.998 177 D CA 1.511 55.442 54.000 -0.116 0.000 0.836 177 D CB -0.221 40.534 40.800 -0.074 0.000 0.951 177 D HN 0.052 nan 8.370 nan 0.000 0.449 178 S N 0.198 115.860 115.700 -0.063 0.000 2.368 178 S HA -0.087 4.383 4.470 0.000 0.000 0.224 178 S C 2.074 176.653 174.600 -0.035 0.000 1.029 178 S CA 1.020 59.198 58.200 -0.037 0.000 0.988 178 S CB -0.177 63.021 63.200 -0.005 0.000 0.838 178 S HN 0.370 nan 8.310 nan 0.000 0.462 179 A N 1.890 124.695 122.820 -0.026 0.000 1.933 179 A HA -0.091 4.229 4.320 0.000 0.000 0.218 179 A C 2.150 179.715 177.584 -0.032 0.000 1.175 179 A CA 1.202 53.270 52.037 0.051 0.000 0.628 179 A CB -0.386 18.736 19.000 0.203 0.000 0.814 179 A HN 0.414 nan 8.150 nan 0.000 0.444 180 R N -0.512 119.763 120.500 -0.375 0.000 2.075 180 R HA 0.006 4.346 4.340 0.000 0.000 0.232 180 R C 2.529 178.730 176.300 -0.164 0.000 1.126 180 R CA 1.107 56.902 56.100 -0.508 0.000 0.963 180 R CB -0.487 29.433 30.300 -0.634 0.000 0.858 180 R HN 0.483 nan 8.270 nan 0.000 0.435 181 A N 1.539 124.285 122.820 -0.123 0.000 1.883 181 A HA -0.196 4.124 4.320 0.000 0.000 0.217 181 A C 2.118 179.687 177.584 -0.024 0.000 1.186 181 A CA 1.351 53.352 52.037 -0.062 0.000 0.624 181 A CB -0.584 18.385 19.000 -0.051 0.000 0.822 181 A HN 0.260 nan 8.150 nan 0.000 0.444 182 L N -0.039 121.179 121.223 -0.008 0.000 2.012 182 L HA -0.123 4.217 4.340 0.000 0.000 0.210 182 L C 2.377 179.263 176.870 0.026 0.000 1.073 182 L CA 2.049 56.896 54.840 0.013 0.000 0.748 182 L CB -0.584 41.489 42.059 0.023 0.000 0.891 182 L HN 0.151 nan 8.230 nan 0.000 0.431 183 V N -0.096 119.855 119.914 0.061 0.000 2.332 183 V HA -0.332 3.788 4.120 0.000 0.000 0.248 183 V C 2.694 178.816 176.094 0.047 0.000 1.055 183 V CA 2.218 64.567 62.300 0.082 0.000 1.038 183 V CB -0.725 31.225 31.823 0.211 0.000 0.651 183 V HN 0.517 nan 8.190 nan 0.000 0.450 184 K N -0.100 120.319 120.400 0.031 0.000 2.026 184 K HA -0.254 4.066 4.320 0.000 0.000 0.208 184 K C 2.317 178.921 176.600 0.007 0.000 1.048 184 K CA 1.977 58.273 56.287 0.014 0.000 0.929 184 K CB -0.188 32.309 32.500 -0.005 0.000 0.713 184 K HN 0.612 nan 8.250 nan 0.000 0.439 185 E N 0.250 120.452 120.200 0.004 0.000 2.077 185 E HA -0.173 4.177 4.350 0.000 0.000 0.193 185 E C 1.858 178.460 176.600 0.004 0.000 0.989 185 E CA 1.370 57.771 56.400 0.002 0.000 0.800 185 E CB 0.075 29.775 29.700 0.000 0.000 0.746 185 E HN 0.117 nan 8.360 nan 0.000 0.452 186 V N 1.718 121.636 119.914 0.007 0.000 2.343 186 V HA -0.244 3.876 4.120 0.000 0.000 0.247 186 V C 2.684 178.781 176.094 0.005 0.000 1.051 186 V CA 1.976 64.279 62.300 0.005 0.000 1.036 186 V CB -0.614 31.210 31.823 0.002 0.000 0.654 186 V HN 0.392 nan 8.190 nan 0.000 0.451 187 Q N 0.011 119.816 119.800 0.008 0.000 2.181 187 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 187 Q C 2.301 178.304 176.000 0.006 0.000 0.980 187 Q CA 2.209 58.017 55.803 0.008 0.000 0.862 187 Q CB -0.157 28.590 28.738 0.014 0.000 0.905 187 Q HN 0.647 nan 8.270 nan 0.000 0.429 188 S N 0.217 115.920 115.700 0.005 0.000 2.395 188 S HA -0.075 4.395 4.470 0.000 0.000 0.225 188 S C 1.793 176.394 174.600 0.002 0.000 1.027 188 S CA 0.990 59.191 58.200 0.003 0.000 0.965 188 S CB -0.105 63.096 63.200 0.001 0.000 0.812 188 S HN 0.303 nan 8.310 nan 0.000 0.482 189 R N 1.375 121.876 120.500 0.002 0.000 2.189 189 R HA 0.147 4.487 4.340 0.000 0.000 0.218 189 R C 1.405 177.706 176.300 0.002 0.000 1.074 189 R CA 1.267 57.368 56.100 0.002 0.000 0.991 189 R CB -0.285 30.016 30.300 0.002 0.000 0.883 189 R HN 0.396 nan 8.270 nan 0.000 0.457 190 L N -2.370 118.854 121.223 0.002 0.000 2.717 190 L HA 0.426 4.766 4.340 0.000 0.000 0.239 190 L C 1.078 177.949 176.870 0.003 0.000 1.086 190 L CA 0.193 55.035 54.840 0.003 0.000 0.897 190 L CB 0.294 42.355 42.059 0.003 0.000 1.214 190 L HN 0.366 nan 8.230 nan 0.000 0.508 191 G N 2.112 110.913 108.800 0.002 0.000 2.198 191 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 191 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 191 G C 0.381 175.282 174.900 0.001 0.000 1.025 191 G CA 0.369 45.470 45.100 0.002 0.000 0.769 191 G HN 0.267 nan 8.290 nan 0.000 0.507 192 V N -2.207 117.708 119.914 0.002 0.000 3.051 192 V HA 0.700 4.820 4.120 0.000 0.000 0.306 192 V C 1.008 177.100 176.094 -0.003 0.000 1.083 192 V CA 0.191 62.492 62.300 0.000 0.000 1.104 192 V CB 0.840 32.664 31.823 0.001 0.000 1.027 192 V HN 0.356 nan 8.190 nan 0.000 0.483 193 T N 5.338 119.884 114.554 -0.013 0.000 2.898 193 T HA 0.453 4.803 4.350 0.000 0.000 0.301 193 T C -0.319 174.378 174.700 -0.005 0.000 1.049 193 T CA -0.067 62.022 62.100 -0.018 0.000 1.095 193 T CB 0.825 69.658 68.868 -0.059 0.000 0.976 193 T HN 0.770 nan 8.240 nan 0.000 0.539 194 L N 3.786 125.020 121.223 0.018 0.000 2.438 194 L HA 0.684 5.024 4.340 0.000 0.000 0.270 194 L C -1.756 175.158 176.870 0.072 0.000 0.972 194 L CA -1.045 53.814 54.840 0.031 0.000 0.831 194 L CB 1.507 43.585 42.059 0.031 0.000 1.273 194 L HN 0.552 nan 8.230 nan 0.000 0.405 195 L N 6.077 127.338 121.223 0.063 0.000 2.349 195 L HA 0.703 5.043 4.340 0.000 0.000 0.278 195 L C -1.469 175.440 176.870 0.064 0.000 0.996 195 L CA -0.365 54.548 54.840 0.123 0.000 0.825 195 L CB 1.806 43.950 42.059 0.143 0.000 1.243 195 L HN 0.447 nan 8.230 nan 0.000 0.412 196 V N 6.640 126.599 119.914 0.075 0.000 2.588 196 V HA 0.789 4.909 4.120 0.000 0.000 0.304 196 V C -1.120 175.001 176.094 0.045 0.000 1.042 196 V CA -0.308 62.003 62.300 0.019 0.000 0.877 196 V CB 2.241 34.078 31.823 0.025 0.000 0.996 196 V HN 0.743 nan 8.190 nan 0.000 0.425 197 V N 4.050 123.986 119.914 0.036 0.000 2.555 197 V HA 1.030 5.150 4.120 0.000 0.000 0.302 197 V C -0.420 175.717 176.094 0.072 0.000 1.038 197 V CA 0.257 62.599 62.300 0.069 0.000 0.887 197 V CB 1.376 33.269 31.823 0.116 0.000 0.991 197 V HN 1.325 nan 8.190 nan 0.000 0.434 198 S N 1.950 117.709 115.700 0.099 0.000 2.611 198 S HA 0.501 4.971 4.470 0.000 0.000 0.268 198 S C -0.193 174.535 174.600 0.212 0.000 1.156 198 S CA 0.036 58.339 58.200 0.172 0.000 0.817 198 S CB 1.752 65.048 63.200 0.161 0.000 1.122 198 S HN 1.454 nan 8.310 nan 0.000 0.466 199 H N 0.740 119.847 119.070 0.061 0.000 2.672 199 H HA 0.401 4.957 4.556 0.000 0.000 0.277 199 H C -0.560 174.810 175.328 0.069 0.000 1.074 199 H CA -0.097 55.985 56.048 0.056 0.000 1.173 199 H CB -0.360 29.434 29.762 0.053 0.000 1.558 199 H HN 0.471 nan 8.280 nan 0.000 0.539 200 D N 3.262 123.552 120.400 -0.184 0.000 2.392 200 D HA 0.191 4.831 4.640 0.000 0.000 0.228 200 D C -1.412 174.891 176.300 0.006 0.000 1.074 200 D CA -2.467 51.431 54.000 -0.169 0.000 0.838 200 D CB 2.171 42.870 40.800 -0.169 0.000 1.067 200 D HN -0.011 nan 8.370 nan 0.000 0.511 201 P HA -0.195 nan 4.420 nan 0.000 0.218 201 P C 1.013 178.467 177.300 0.258 0.000 1.148 201 P CA 0.794 64.002 63.100 0.180 0.000 0.822 201 P CB 0.252 32.095 31.700 0.239 0.000 0.784 202 A N 0.331 123.230 122.820 0.133 0.000 1.972 202 A HA -0.193 4.127 4.320 0.000 0.000 0.219 202 A C 2.010 179.641 177.584 0.079 0.000 1.169 202 A CA 1.902 53.995 52.037 0.093 0.000 0.635 202 A CB -1.116 17.886 19.000 0.003 0.000 0.810 202 A HN 0.083 nan 8.150 nan 0.000 0.446 203 D N 0.069 120.519 120.400 0.083 0.000 2.097 203 D HA -0.108 4.532 4.640 0.000 0.000 0.197 203 D C 1.950 178.295 176.300 0.074 0.000 0.984 203 D CA 0.916 54.982 54.000 0.109 0.000 0.826 203 D CB -0.239 40.713 40.800 0.253 0.000 0.973 203 D HN 0.335 nan 8.370 nan 0.000 0.460 204 I N 0.351 120.942 120.570 0.034 0.000 2.142 204 I HA -0.238 3.932 4.170 0.000 0.000 0.240 204 I C 2.329 178.354 176.117 -0.153 0.000 1.078 204 I CA 1.046 62.285 61.300 -0.103 0.000 1.343 204 I CB -1.063 36.806 38.000 -0.219 0.000 1.046 204 I HN -0.043 nan 8.210 nan 0.000 0.405 205 F N 1.242 121.151 119.950 -0.068 0.000 2.216 205 F HA -0.169 4.358 4.527 0.000 0.000 0.300 205 F C 2.606 178.354 175.800 -0.085 0.000 1.085 205 F CA 1.365 59.311 58.000 -0.089 0.000 1.326 205 F CB -0.591 38.340 39.000 -0.115 0.000 1.027 205 F HN 0.040 nan 8.300 nan 0.000 0.497 206 A N -0.414 122.452 122.820 0.076 0.000 1.929 206 A HA -0.015 4.305 4.320 0.000 0.000 0.216 206 A C 2.063 179.632 177.584 -0.025 0.000 1.176 206 A CA 1.608 53.640 52.037 -0.008 0.000 0.628 206 A CB -0.479 18.470 19.000 -0.085 0.000 0.816 206 A HN 0.413 nan 8.150 nan 0.000 0.444 207 I N -1.840 118.721 120.570 -0.015 0.000 3.673 207 I HA 0.209 4.379 4.170 0.000 0.000 0.281 207 I C 1.228 177.332 176.117 -0.022 0.000 1.182 207 I CA 0.292 61.592 61.300 -0.000 0.000 1.391 207 I CB 0.072 38.111 38.000 0.066 0.000 1.383 207 I HN 0.183 nan 8.210 nan 0.000 0.456 208 A N 1.427 124.208 122.820 -0.065 0.000 2.477 208 A HA 0.031 4.351 4.320 0.000 0.000 0.246 208 A C 0.515 178.027 177.584 -0.120 0.000 1.078 208 A CA 0.139 52.106 52.037 -0.116 0.000 0.770 208 A CB 0.066 18.933 19.000 -0.221 0.000 1.011 208 A HN 0.274 nan 8.150 nan 0.000 0.494 209 D N 0.987 121.338 120.400 -0.080 0.000 2.216 209 D HA 0.042 4.682 4.640 0.000 0.000 0.208 209 D C 0.639 176.885 176.300 -0.091 0.000 0.960 209 D CA 1.121 55.086 54.000 -0.058 0.000 0.861 209 D CB 0.291 41.088 40.800 -0.006 0.000 0.985 209 D HN 0.547 nan 8.370 nan 0.000 0.493 210 R N -0.119 120.301 120.500 -0.134 0.000 2.771 210 R HA 0.613 4.953 4.340 0.000 0.000 0.274 210 R C -1.304 174.657 176.300 -0.565 0.000 0.987 210 R CA -0.651 55.329 56.100 -0.200 0.000 0.908 210 R CB 3.096 33.416 30.300 0.033 0.000 1.213 210 R HN -0.219 nan 8.270 nan 0.000 0.468 211 V N 0.338 119.923 119.914 -0.550 0.000 2.925 211 V HA 0.616 4.736 4.120 0.000 0.000 0.311 211 V C -0.229 175.572 176.094 -0.487 0.000 1.104 211 V CA -0.848 61.036 62.300 -0.693 0.000 0.954 211 V CB 2.290 33.849 31.823 -0.440 0.000 1.022 211 V HN 0.934 nan 8.190 nan 0.000 0.427 212 G N 1.987 110.511 108.800 -0.461 0.000 2.478 212 G HA2 0.590 4.550 3.960 0.000 0.000 0.317 212 G HA3 0.590 4.550 3.960 0.000 0.000 0.317 212 G C -1.094 173.734 174.900 -0.121 0.000 1.259 212 G CA -0.450 44.580 45.100 -0.117 0.000 0.933 212 G HN 0.516 nan 8.290 nan 0.000 0.478 213 V N 3.323 123.190 119.914 -0.079 0.000 2.432 213 V HA 0.322 4.442 4.120 0.000 0.000 0.275 213 V C -0.167 175.897 176.094 -0.049 0.000 1.043 213 V CA -0.592 61.672 62.300 -0.060 0.000 0.925 213 V CB 1.287 33.086 31.823 -0.040 0.000 0.985 213 V HN 0.605 nan 8.190 nan 0.000 0.466 214 L N 6.556 127.751 121.223 -0.047 0.000 2.287 214 L HA 0.801 5.141 4.340 0.000 0.000 0.287 214 L C -0.183 176.681 176.870 -0.010 0.000 1.022 214 L CA 0.181 54.997 54.840 -0.040 0.000 0.814 214 L CB 1.270 43.294 42.059 -0.058 0.000 1.217 214 L HN 0.583 nan 8.230 nan 0.000 0.420 215 V N 3.505 123.415 119.914 -0.006 0.000 2.444 215 V HA 0.611 4.731 4.120 0.000 0.000 0.294 215 V C 0.712 176.813 176.094 0.011 0.000 1.022 215 V CA -0.280 62.021 62.300 0.003 0.000 0.850 215 V CB 1.092 nan 31.823 nan 0.000 0.992 215 V HN 0.846 nan 8.190 nan 0.000 0.426 216 K N 3.309 123.721 120.400 0.020 0.000 3.003 216 K HA 0.183 4.503 4.320 0.000 0.000 0.257 216 K C 2.194 178.814 176.600 0.033 0.000 0.958 216 K CA 2.234 58.537 56.287 0.028 0.000 0.707 216 K CB -2.047 30.466 32.500 0.021 0.000 1.279 216 K HN 3.179 nan 8.250 nan 0.000 0.479 217 G N -2.181 106.641 108.800 0.036 0.000 2.175 217 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 217 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 217 G C 0.057 174.973 174.900 0.027 0.000 0.982 217 G CA 0.612 45.738 45.100 0.043 0.000 0.641 217 G HN 1.136 nan 8.290 nan 0.000 0.527 218 K N 0.081 120.489 120.400 0.013 0.000 2.221 218 K HA 0.616 4.936 4.320 0.000 0.000 0.258 218 K C 0.046 176.640 176.600 -0.009 0.000 0.944 218 K CA -0.926 55.364 56.287 0.006 0.000 0.823 218 K CB 2.190 34.694 32.500 0.007 0.000 1.113 218 K HN 0.072 nan 8.250 nan 0.000 0.431 219 L N 4.444 125.659 121.223 -0.014 0.000 2.448 219 L HA -0.005 4.335 4.340 0.000 0.000 0.278 219 L C 1.460 178.324 176.870 -0.009 0.000 1.201 219 L CA -0.259 54.567 54.840 -0.024 0.000 1.036 219 L CB 0.319 42.364 42.059 -0.023 0.000 1.325 219 L HN 0.631 nan 8.230 nan 0.000 0.441 220 V N 0.910 120.816 119.914 -0.012 0.000 2.809 220 V HA -0.038 4.082 4.120 0.000 0.000 0.256 220 V C 0.593 176.686 176.094 -0.002 0.000 1.080 220 V CA 0.728 63.023 62.300 -0.008 0.000 1.102 220 V CB -0.482 31.331 31.823 -0.016 0.000 0.705 220 V HN 0.880 nan 8.190 nan 0.000 0.475 221 Q N -1.123 118.675 119.800 -0.004 0.000 2.545 221 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 221 Q C -2.325 173.677 176.000 0.003 0.000 0.975 221 Q CA -0.464 55.341 55.803 0.004 0.000 0.876 221 Q CB 2.734 31.475 28.738 0.004 0.000 1.472 221 Q HN 0.121 nan 8.270 nan 0.000 0.389 222 V N 1.674 121.599 119.914 0.018 0.000 2.841 222 V HA 0.999 5.119 4.120 0.000 0.000 0.310 222 V C 0.083 176.189 176.094 0.021 0.000 1.090 222 V CA 0.336 62.655 62.300 0.031 0.000 0.930 222 V CB 1.779 33.661 31.823 0.099 0.000 1.014 222 V HN 1.007 nan 8.190 nan 0.000 0.425 223 G N 3.085 111.881 108.800 -0.007 0.000 2.317 223 G HA2 0.269 4.229 3.960 0.000 0.000 0.293 223 G HA3 0.269 4.229 3.960 0.000 0.000 0.293 223 G C -1.572 173.293 174.900 -0.059 0.000 1.287 223 G CA -1.024 44.070 45.100 -0.009 0.000 0.850 223 G HN 0.559 nan 8.290 nan 0.000 0.515 224 K N 0.733 121.107 120.400 -0.044 0.000 2.319 224 K HA 0.242 4.562 4.320 0.000 0.000 0.265 224 K C -1.681 174.852 176.600 -0.113 0.000 1.000 224 K CA -1.128 55.113 56.287 -0.076 0.000 0.943 224 K CB 1.402 33.880 32.500 -0.036 0.000 0.950 224 K HN 0.038 nan 8.250 nan 0.000 0.485 225 P HA -0.211 nan 4.420 nan 0.000 0.216 225 P C 0.433 177.696 177.300 -0.061 0.000 1.153 225 P CA 1.508 64.387 63.100 -0.368 0.000 0.858 225 P CB 0.216 31.491 31.700 -0.708 0.000 0.789 226 E N -0.660 119.567 120.200 0.045 0.000 2.110 226 E HA -0.169 4.181 4.350 0.000 0.000 0.193 226 E C 1.707 178.403 176.600 0.159 0.000 0.988 226 E CA 1.183 57.679 56.400 0.160 0.000 0.804 226 E CB -0.872 28.889 29.700 0.101 0.000 0.745 226 E HN 0.302 nan 8.360 nan 0.000 0.458 227 D N 0.368 120.815 120.400 0.078 0.000 2.097 227 D HA -0.137 4.503 4.640 0.000 0.000 0.195 227 D C 1.836 178.186 176.300 0.083 0.000 0.989 227 D CA 0.831 54.869 54.000 0.065 0.000 0.827 227 D CB -0.139 40.677 40.800 0.028 0.000 0.966 227 D HN 0.104 nan 8.370 nan 0.000 0.456 228 L N -0.221 121.047 121.223 0.075 0.000 2.093 228 L HA -0.168 4.172 4.340 0.000 0.000 0.208 228 L C 2.386 179.353 176.870 0.160 0.000 1.085 228 L CA 1.169 56.059 54.840 0.083 0.000 0.755 228 L CB -1.257 40.821 42.059 0.031 0.000 0.904 228 L HN 0.111 nan 8.230 nan 0.000 0.435 229 Y N 1.427 121.790 120.300 0.105 0.000 2.145 229 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 229 Y C 2.370 178.328 175.900 0.097 0.000 1.145 229 Y CA 1.834 60.025 58.100 0.152 0.000 1.148 229 Y CB 0.073 38.683 38.460 0.249 0.000 0.981 229 Y HN 0.234 nan 8.280 nan 0.000 0.507 230 D N -1.004 119.498 120.400 0.170 0.000 2.240 230 D HA -0.019 4.621 4.640 0.000 0.000 0.206 230 D C -0.068 176.251 176.300 0.031 0.000 0.963 230 D CA 0.784 54.823 54.000 0.064 0.000 0.863 230 D CB -0.082 40.779 40.800 0.101 0.000 0.973 230 D HN 0.340 nan 8.370 nan 0.000 0.501 231 N N 1.786 120.521 118.700 0.057 0.000 2.757 231 N HA 0.187 4.927 4.740 0.000 0.000 0.296 231 N C -2.668 172.893 175.510 0.084 0.000 1.874 231 N CA -0.908 52.174 53.050 0.054 0.000 0.885 231 N CB 1.771 40.282 38.487 0.040 0.000 1.242 231 N HN 0.107 nan 8.380 nan 0.000 0.488 232 P HA 0.001 nan 4.420 nan 0.000 0.271 232 P C 1.133 178.544 177.300 0.185 0.000 1.218 232 P CA -0.225 62.945 63.100 0.117 0.000 0.780 232 P CB 1.914 33.675 31.700 0.102 0.000 0.901 233 V N 1.364 121.339 119.914 0.101 0.000 3.041 233 V HA -0.014 4.106 4.120 0.000 0.000 0.260 233 V C 0.710 176.859 176.094 0.091 0.000 1.105 233 V CA 1.904 64.275 62.300 0.118 0.000 1.125 233 V CB -0.425 31.430 31.823 0.052 0.000 0.730 233 V HN 0.882 nan 8.190 nan 0.000 0.479 234 S N -1.884 113.734 115.700 -0.137 0.000 2.656 234 S HA 0.362 4.832 4.470 0.000 0.000 0.273 234 S C 0.127 174.174 174.600 -0.922 0.000 1.168 234 S CA 0.019 57.855 58.200 -0.608 0.000 0.817 234 S CB 1.241 64.253 63.200 -0.313 0.000 1.146 234 S HN 0.002 nan 8.310 nan 0.000 0.475 235 I N 1.440 121.312 120.570 -1.164 0.000 2.394 235 I HA -0.051 4.119 4.170 0.000 0.000 0.251 235 I C 2.629 178.561 176.117 -0.307 0.000 1.136 235 I CA 1.781 62.667 61.300 -0.690 0.000 1.425 235 I CB -0.569 37.148 38.000 -0.471 0.000 1.079 235 I HN 0.925 nan 8.210 nan 0.000 0.425 236 Q N -0.127 119.521 119.800 -0.253 0.000 2.030 236 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 236 Q C 2.175 178.120 176.000 -0.092 0.000 0.986 236 Q CA 2.954 58.680 55.803 -0.129 0.000 0.843 236 Q CB -0.220 28.458 28.738 -0.099 0.000 0.904 236 Q HN 0.396 nan 8.270 nan 0.000 0.420 237 V N 1.200 121.051 119.914 -0.105 0.000 2.332 237 V HA -0.303 3.817 4.120 0.000 0.000 0.248 237 V C 2.430 178.508 176.094 -0.026 0.000 1.055 237 V CA 1.772 64.042 62.300 -0.050 0.000 1.038 237 V CB -1.296 30.501 31.823 -0.042 0.000 0.651 237 V HN 0.574 nan 8.190 nan 0.000 0.450 238 A N 0.879 123.661 122.820 -0.064 0.000 1.908 238 A HA -0.246 4.074 4.320 0.000 0.000 0.218 238 A C 2.515 180.089 177.584 -0.015 0.000 1.181 238 A CA 2.643 54.660 52.037 -0.034 0.000 0.627 238 A CB -0.729 18.254 19.000 -0.029 0.000 0.818 238 A HN 0.709 nan 8.150 nan 0.000 0.445 239 S N -0.627 115.063 115.700 -0.015 0.000 2.446 239 S HA 0.096 4.566 4.470 0.000 0.000 0.225 239 S C 1.800 176.433 174.600 0.055 0.000 1.016 239 S CA 0.943 59.157 58.200 0.023 0.000 0.943 239 S CB -0.525 62.684 63.200 0.015 0.000 0.786 239 S HN 0.409 nan 8.310 nan 0.000 0.508 240 L N 0.187 121.436 121.223 0.043 0.000 2.141 240 L HA 0.119 4.459 4.340 0.000 0.000 0.209 240 L C 2.403 179.336 176.870 0.106 0.000 1.094 240 L CA 0.860 55.736 54.840 0.061 0.000 0.763 240 L CB -0.338 41.743 42.059 0.038 0.000 0.908 240 L HN 0.319 nan 8.230 nan 0.000 0.437 241 I N -0.870 119.784 120.570 0.139 0.000 3.226 241 I HA 0.189 4.359 4.170 0.000 0.000 0.277 241 I C 0.814 177.179 176.117 0.412 0.000 1.243 241 I CA 0.300 61.762 61.300 0.269 0.000 1.459 241 I CB 0.119 38.283 38.000 0.274 0.000 1.093 241 I HN 0.083 nan 8.210 nan 0.000 0.453 242 G N -0.456 108.508 108.800 0.273 0.000 2.466 242 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 242 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 242 G C -1.360 173.638 174.900 0.163 0.000 1.460 242 G CA -0.845 44.426 45.100 0.286 0.000 0.791 242 G HN 0.012 nan 8.290 nan 0.000 0.505 243 E N -0.475 119.834 120.200 0.181 0.000 2.414 243 E HA 0.345 4.695 4.350 0.000 0.000 0.263 243 E C -0.593 176.063 176.600 0.092 0.000 1.000 243 E CA 0.557 57.073 56.400 0.194 0.000 0.914 243 E CB 1.426 31.314 29.700 0.312 0.000 0.948 243 E HN 0.412 nan 8.360 nan 0.000 0.444 244 I N 2.601 123.210 120.570 0.065 0.000 2.787 244 I HA 0.120 4.290 4.170 0.000 0.000 0.294 244 I C -1.281 174.791 176.117 -0.075 0.000 1.365 244 I CA -0.724 60.546 61.300 -0.050 0.000 1.029 244 I CB 1.930 39.898 38.000 -0.054 0.000 1.313 244 I HN 0.394 nan 8.210 nan 0.000 0.431 245 N N 5.168 123.758 118.700 -0.183 0.000 2.458 245 N HA 0.318 5.058 4.740 0.000 0.000 0.270 245 N C -0.565 174.900 175.510 -0.074 0.000 1.102 245 N CA -0.027 52.927 53.050 -0.160 0.000 0.967 245 N CB 1.498 39.845 38.487 -0.233 0.000 1.078 245 N HN 0.683 nan 8.380 nan 0.000 0.471 246 E N 3.188 123.374 120.200 -0.024 0.000 2.133 246 E HA 0.485 4.835 4.350 0.000 0.000 0.274 246 E C -0.805 175.786 176.600 -0.015 0.000 0.930 246 E CA -0.669 55.722 56.400 -0.016 0.000 0.770 246 E CB 1.120 30.821 29.700 0.001 0.000 1.104 246 E HN 0.301 nan 8.360 nan 0.000 0.403 247 L N 1.042 122.241 121.223 -0.040 0.000 2.354 247 L HA 0.890 5.230 4.340 0.000 0.000 0.264 247 L C 0.504 177.363 176.870 -0.018 0.000 1.008 247 L CA -1.348 53.473 54.840 -0.030 0.000 0.819 247 L CB 1.250 43.269 42.059 -0.065 0.000 1.339 247 L HN 0.856 nan 8.230 nan 0.000 0.420 248 E N -0.043 120.163 120.200 0.010 0.000 2.212 248 E HA 0.803 5.153 4.350 0.000 0.000 0.268 248 E C -0.290 176.331 176.600 0.036 0.000 0.902 248 E CA -0.319 56.093 56.400 0.020 0.000 0.779 248 E CB 2.219 31.933 29.700 0.024 0.000 1.172 248 E HN 0.946 nan 8.360 nan 0.000 0.409 249 G N -0.616 108.207 108.800 0.038 0.000 2.673 249 G HA2 0.700 4.660 3.960 0.000 0.000 0.292 249 G HA3 0.700 4.660 3.960 0.000 0.000 0.292 249 G C -0.522 174.405 174.900 0.046 0.000 1.450 249 G CA 0.059 45.193 45.100 0.057 0.000 0.837 249 G HN 0.883 nan 8.290 nan 0.000 0.505 250 K N 0.235 120.662 120.400 0.044 0.000 2.322 250 K HA 0.674 4.994 4.320 0.000 0.000 0.283 250 K C 0.306 176.928 176.600 0.035 0.000 1.042 250 K CA -0.446 55.861 56.287 0.033 0.000 0.958 250 K CB 1.184 33.700 32.500 0.027 0.000 0.984 250 K HN 0.933 nan 8.250 nan 0.000 0.473 251 V N 2.914 122.844 119.914 0.027 0.000 2.614 251 V HA 0.483 4.603 4.120 0.000 0.000 0.291 251 V C 0.935 177.040 176.094 0.020 0.000 1.049 251 V CA 0.474 62.788 62.300 0.024 0.000 1.038 251 V CB 0.998 32.831 31.823 0.017 0.000 0.980 251 V HN 1.153 nan 8.190 nan 0.000 0.481 252 T N 0.353 114.919 114.554 0.019 0.000 2.864 252 T HA 0.391 4.741 4.350 0.000 0.000 0.299 252 T C 0.862 175.568 174.700 0.009 0.000 1.166 252 T CA -0.065 62.043 62.100 0.012 0.000 1.007 252 T CB 1.370 70.244 68.868 0.011 0.000 1.219 252 T HN 0.598 nan 8.240 nan 0.000 0.506 253 N N -0.377 118.326 118.700 0.005 0.000 2.334 253 N HA -0.009 4.731 4.740 0.000 0.000 0.187 253 N C 1.788 177.299 175.510 0.001 0.000 1.016 253 N CA 2.208 55.260 53.050 0.002 0.000 0.879 253 N CB -1.112 nan 38.487 nan 0.000 0.965 253 N HN 1.051 nan 8.380 nan 0.000 0.438 254 E N -1.046 119.155 120.200 0.001 0.000 2.472 254 E HA 0.500 4.850 4.350 0.000 0.000 0.196 254 E C 1.213 177.815 176.600 0.003 0.000 1.033 254 E CA 0.776 57.175 56.400 -0.003 0.000 0.886 254 E CB -0.439 nan 29.700 nan 0.000 0.944 254 E HN 1.571 nan 8.360 nan 0.000 0.492 255 G N -1.555 107.253 108.800 0.014 0.000 2.334 255 G HA2 0.177 4.137 3.960 0.000 0.000 0.315 255 G HA3 0.177 4.137 3.960 0.000 0.000 0.315 255 G C -0.850 174.082 174.900 0.054 0.000 1.284 255 G CA -0.321 44.800 45.100 0.035 0.000 0.985 255 G HN 0.659 nan 8.290 nan 0.000 0.504 256 V N 0.376 120.351 119.914 0.102 0.000 2.432 256 V HA 0.606 4.726 4.120 0.000 0.000 0.271 256 V C 1.163 177.355 176.094 0.164 0.000 1.046 256 V CA 0.313 62.687 62.300 0.122 0.000 0.945 256 V CB 0.612 32.509 31.823 0.123 0.000 0.992 256 V HN 1.680 nan 8.190 nan 0.000 0.471 257 V N 6.770 126.745 119.914 0.102 0.000 2.370 257 V HA 0.679 4.799 4.120 0.000 0.000 0.279 257 V C -0.279 175.872 176.094 0.095 0.000 1.029 257 V CA -0.379 61.967 62.300 0.078 0.000 0.870 257 V CB 1.215 nan 31.823 nan 0.000 0.984 257 V HN 0.783 nan 8.190 nan 0.000 0.451 258 I N 6.348 126.987 120.570 0.114 0.000 2.466 258 I HA 0.589 4.759 4.170 0.000 0.000 0.279 258 I C 1.028 177.182 176.117 0.062 0.000 1.033 258 I CA 0.066 61.434 61.300 0.112 0.000 1.123 258 I CB 0.971 39.091 38.000 0.200 0.000 1.237 258 I HN 1.043 nan 8.210 nan 0.000 0.460 259 G N 5.286 114.108 108.800 0.037 0.000 2.651 259 G HA2 -0.385 3.575 3.960 0.000 0.000 0.315 259 G HA3 -0.385 3.575 3.960 0.000 0.000 0.315 259 G C 0.843 175.739 174.900 -0.006 0.000 1.258 259 G CA 0.783 45.893 45.100 0.016 0.000 1.002 259 G HN 0.774 nan 8.290 nan 0.000 0.551 260 S N 0.210 115.898 115.700 -0.021 0.000 2.603 260 S HA 0.474 4.944 4.470 0.000 0.000 0.220 260 S C 0.989 175.533 174.600 -0.094 0.000 0.967 260 S CA 0.580 58.751 58.200 -0.049 0.000 0.920 260 S CB -0.095 63.077 63.200 -0.046 0.000 0.773 260 S HN 0.616 nan 8.310 nan 0.000 0.529 261 L N 1.397 122.558 121.223 -0.103 0.000 2.334 261 L HA 0.786 5.126 4.340 0.000 0.000 0.275 261 L C 0.487 177.197 176.870 -0.266 0.000 1.036 261 L CA -0.720 53.971 54.840 -0.249 0.000 0.807 261 L CB 1.451 43.336 42.059 -0.290 0.000 1.231 261 L HN 0.288 nan 8.230 nan 0.000 0.438 262 R N 2.738 122.977 120.500 -0.435 0.000 2.510 262 R HA 0.617 4.957 4.340 0.000 0.000 0.294 262 R C -1.610 174.454 176.300 -0.394 0.000 1.056 262 R CA -0.554 55.387 56.100 -0.265 0.000 0.918 262 R CB 0.826 31.041 30.300 -0.143 0.000 1.187 262 R HN 0.421 nan 8.270 nan 0.000 0.437 263 F N 3.977 123.910 119.950 -0.027 0.000 2.415 263 F HA 0.468 4.995 4.527 0.000 0.000 0.348 263 F C -1.261 174.521 175.800 -0.030 0.000 1.119 263 F CA -2.769 55.215 58.000 -0.028 0.000 1.069 263 F CB 2.512 41.495 39.000 -0.028 0.000 1.124 263 F HN 0.420 nan 8.300 nan 0.000 0.472 264 P HA 0.000 nan 4.420 nan 0.000 0.277 264 P C -0.488 176.840 177.300 0.047 0.000 1.617 264 P CA 0.498 63.629 63.100 0.051 0.000 0.829 264 P CB -0.359 31.358 31.700 0.029 0.000 1.774 265 V N -3.626 116.323 119.914 0.059 0.000 3.158 265 V HA 0.943 5.063 4.120 0.000 0.000 0.311 265 V C -0.481 175.615 176.094 0.004 0.000 1.181 265 V CA -1.197 61.109 62.300 0.011 0.000 1.054 265 V CB 1.872 33.681 31.823 -0.023 0.000 1.085 265 V HN 0.181 nan 8.190 nan 0.000 0.446 266 S N -0.005 115.682 115.700 -0.021 0.000 2.587 266 S HA 0.915 5.385 4.470 0.000 0.000 0.269 266 S C -1.021 173.560 174.600 -0.031 0.000 1.154 266 S CA 0.130 58.320 58.200 -0.017 0.000 0.824 266 S CB 1.534 64.730 63.200 -0.006 0.000 1.118 266 S HN 2.474 nan 8.310 nan 0.000 0.462 267 V N -0.317 119.585 119.914 -0.020 0.000 3.080 267 V HA 0.701 4.821 4.120 0.000 0.000 0.311 267 V C 0.924 177.015 176.094 -0.005 0.000 1.389 267 V CA -0.219 62.070 62.300 -0.019 0.000 1.049 267 V CB 0.681 32.492 31.823 -0.021 0.000 1.078 267 V HN 0.774 nan 8.190 nan 0.000 0.468 268 S N 0.057 115.757 115.700 0.000 0.000 2.388 268 S HA 0.207 4.677 4.470 0.000 0.000 0.223 268 S C 1.425 176.030 174.600 0.008 0.000 1.034 268 S CA 1.054 59.257 58.200 0.005 0.000 0.963 268 S CB -0.460 62.744 63.200 0.006 0.000 0.827 268 S HN 1.411 nan 8.310 nan 0.000 0.481 269 S N 1.054 116.761 115.700 0.012 0.000 2.592 269 S HA 0.350 4.820 4.470 0.000 0.000 0.256 269 S C 1.126 175.734 174.600 0.014 0.000 1.369 269 S CA 0.486 58.695 58.200 0.015 0.000 0.984 269 S CB -0.362 nan 63.200 nan 0.000 0.919 269 S HN 0.457 nan 8.310 nan 0.000 0.576 270 D N 0.978 121.387 120.400 0.015 0.000 2.213 270 D HA 0.130 4.770 4.640 0.000 0.000 0.205 270 D C 1.057 177.368 176.300 0.018 0.000 0.961 270 D CA 0.650 54.659 54.000 0.015 0.000 0.853 270 D CB -0.004 nan 40.800 nan 0.000 0.967 270 D HN 0.476 nan 8.370 nan 0.000 0.496 271 R N -0.911 119.601 120.500 0.020 0.000 2.782 271 R HA 0.878 5.218 4.340 0.000 0.000 0.258 271 R C -0.767 175.549 176.300 0.026 0.000 1.055 271 R CA -0.324 55.790 56.100 0.023 0.000 1.065 271 R CB 1.707 32.021 30.300 0.023 0.000 1.172 271 R HN 0.390 nan 8.270 nan 0.000 0.510 272 A N 1.122 123.959 122.820 0.028 0.000 2.606 272 A HA 0.586 4.906 4.320 0.000 0.000 0.293 272 A C -1.215 176.389 177.584 0.033 0.000 1.082 272 A CA -0.675 51.379 52.037 0.029 0.000 0.685 272 A CB 1.519 20.524 19.000 0.010 0.000 1.284 272 A HN 0.450 nan 8.150 nan 0.000 0.408 273 I N 2.590 123.200 120.570 0.066 0.000 2.339 273 I HA 0.322 4.492 4.170 0.000 0.000 0.290 273 I C -0.620 175.535 176.117 0.064 0.000 0.994 273 I CA -0.345 61.010 61.300 0.092 0.000 1.191 273 I CB 1.192 39.296 38.000 0.174 0.000 1.343 273 I HN 0.420 nan 8.210 nan 0.000 0.458 274 I N 5.237 125.775 120.570 -0.053 0.000 2.385 274 I HA 0.422 4.592 4.170 0.000 0.000 0.294 274 I C 0.674 176.721 176.117 -0.117 0.000 0.988 274 I CA -0.263 60.915 61.300 -0.204 0.000 1.265 274 I CB 1.664 39.357 38.000 -0.512 0.000 1.388 274 I HN 0.550 nan 8.210 nan 0.000 0.480 275 G N 6.488 115.232 108.800 -0.093 0.000 2.626 275 G HA2 0.631 4.591 3.960 0.000 0.000 0.304 275 G HA3 0.631 4.591 3.960 0.000 0.000 0.304 275 G C -1.487 173.348 174.900 -0.108 0.000 1.385 275 G CA -0.213 44.876 45.100 -0.019 0.000 0.957 275 G HN 0.381 nan 8.290 nan 0.000 0.504 276 I N 1.584 122.081 120.570 -0.122 0.000 2.512 276 I HA 0.461 4.631 4.170 0.000 0.000 0.287 276 I C 0.143 176.193 176.117 -0.111 0.000 1.069 276 I CA -0.952 60.285 61.300 -0.105 0.000 1.056 276 I CB 1.642 39.590 38.000 -0.085 0.000 1.229 276 I HN 0.463 nan 8.210 nan 0.000 0.429 277 R N 7.420 127.866 120.500 -0.090 0.000 2.615 277 R HA 0.299 4.639 4.340 0.000 0.000 0.270 277 R C -1.709 174.563 176.300 -0.047 0.000 1.081 277 R CA -1.313 54.736 56.100 -0.085 0.000 1.154 277 R CB 0.103 30.355 30.300 -0.080 0.000 1.063 277 R HN 0.393 nan 8.270 nan 0.000 0.519 278 P HA -0.147 nan 4.420 nan 0.000 0.216 278 P C 0.190 177.590 177.300 0.167 0.000 1.150 278 P CA 1.352 64.462 63.100 0.017 0.000 0.837 278 P CB 0.218 32.068 31.700 0.249 0.000 0.786 279 E N -0.494 119.822 120.200 0.193 0.000 2.418 279 E HA -0.099 4.251 4.350 0.000 0.000 0.197 279 E C 0.771 177.533 176.600 0.270 0.000 1.026 279 E CA 0.826 57.358 56.400 0.221 0.000 0.862 279 E CB -0.867 28.939 29.700 0.177 0.000 0.799 279 E HN 0.317 nan 8.360 nan 0.000 0.518 280 D N 0.403 120.935 120.400 0.219 0.000 2.427 280 D HA 0.099 4.739 4.640 0.000 0.000 0.224 280 D C -0.573 175.997 176.300 0.450 0.000 1.157 280 D CA 0.099 54.246 54.000 0.244 0.000 0.828 280 D CB 0.685 41.536 40.800 0.085 0.000 0.974 280 D HN -0.041 nan 8.370 nan 0.000 0.498 281 V N 0.585 120.755 119.914 0.426 0.000 2.656 281 V HA 0.380 4.500 4.120 0.000 0.000 0.307 281 V C -0.175 175.941 176.094 0.036 0.000 1.051 281 V CA -0.905 61.567 62.300 0.286 0.000 0.893 281 V CB 3.121 35.016 31.823 0.120 0.000 0.999 281 V HN -0.173 nan 8.190 nan 0.000 0.426 282 K N 4.184 124.434 120.400 -0.250 0.000 2.482 282 K HA 0.715 5.035 4.320 0.000 0.000 0.251 282 K C -1.691 174.771 176.600 -0.231 0.000 0.936 282 K CA -0.627 55.370 56.287 -0.484 0.000 0.791 282 K CB 1.784 33.514 32.500 -1.283 0.000 1.213 282 K HN 0.616 nan 8.250 nan 0.000 0.428 283 L N 1.771 122.906 121.223 -0.147 0.000 2.344 283 L HA 0.601 4.941 4.340 0.000 0.000 0.272 283 L C -0.012 176.808 176.870 -0.083 0.000 1.035 283 L CA -0.732 54.071 54.840 -0.062 0.000 0.807 283 L CB 1.828 43.864 42.059 -0.038 0.000 1.237 283 L HN 0.603 nan 8.230 nan 0.000 0.442 284 S N -0.148 115.537 115.700 -0.026 0.000 2.550 284 S HA 0.360 4.830 4.470 0.000 0.000 0.270 284 S C -0.070 174.523 174.600 -0.012 0.000 1.145 284 S CA -0.726 57.447 58.200 -0.045 0.000 0.852 284 S CB 1.838 64.987 63.200 -0.086 0.000 1.119 284 S HN 0.669 nan 8.310 nan 0.000 0.465 285 K N 1.035 121.418 120.400 -0.030 0.000 2.379 285 K HA 0.217 4.537 4.320 0.000 0.000 0.194 285 K C 0.582 177.178 176.600 -0.007 0.000 1.031 285 K CA 0.841 57.114 56.287 -0.023 0.000 1.037 285 K CB 0.009 32.486 32.500 -0.039 0.000 0.824 285 K HN 0.787 nan 8.250 nan 0.000 0.516 286 D N 0.627 121.024 120.400 -0.005 0.000 2.531 286 D HA 0.411 5.051 4.640 0.000 0.000 0.244 286 D C -0.133 176.187 176.300 0.033 0.000 1.090 286 D CA -0.644 53.360 54.000 0.006 0.000 0.989 286 D CB 1.415 42.206 40.800 -0.015 0.000 1.433 286 D HN -0.073 nan 8.370 nan 0.000 0.492 287 V N -1.866 118.083 119.914 0.059 0.000 2.963 287 V HA 0.596 4.716 4.120 0.000 0.000 0.306 287 V C 0.344 176.411 176.094 -0.043 0.000 1.077 287 V CA -0.337 62.038 62.300 0.125 0.000 1.124 287 V CB 0.380 32.281 31.823 0.130 0.000 0.987 287 V HN 0.637 nan 8.190 nan 0.000 0.487 288 I N 2.852 123.301 120.570 -0.201 0.000 2.355 288 I HA 0.490 4.660 4.170 0.000 0.000 0.288 288 I C 0.724 176.767 176.117 -0.123 0.000 0.999 288 I CA -0.508 60.572 61.300 -0.367 0.000 1.163 288 I CB 1.601 39.061 38.000 -0.901 0.000 1.316 288 I HN 0.875 nan 8.210 nan 0.000 0.454 289 K N 4.040 124.409 120.400 -0.051 0.000 2.758 289 K HA 0.195 4.515 4.320 0.000 0.000 0.250 289 K C -0.450 176.166 176.600 0.026 0.000 1.268 289 K CA -0.252 56.042 56.287 0.012 0.000 1.228 289 K CB -0.283 32.224 32.500 0.011 0.000 1.715 289 K HN 0.567 nan 8.250 nan 0.000 0.334 290 D N 0.220 120.654 120.400 0.056 0.000 2.473 290 D HA 0.264 4.904 4.640 0.000 0.000 0.253 290 D C 0.988 177.365 176.300 0.129 0.000 1.233 290 D CA 0.398 54.459 54.000 0.101 0.000 0.908 290 D CB 1.152 42.055 40.800 0.172 0.000 1.170 290 D HN 0.352 nan 8.370 nan 0.000 0.558 291 D N 1.573 122.020 120.400 0.078 0.000 2.271 291 D HA -0.180 4.460 4.640 0.000 0.000 0.207 291 D C 1.608 177.929 176.300 0.035 0.000 0.983 291 D CA 1.788 55.824 54.000 0.060 0.000 0.878 291 D CB 0.055 nan 40.800 nan 0.000 0.920 291 D HN 0.361 nan 8.370 nan 0.000 0.479 292 S N -0.995 114.706 115.700 0.001 0.000 2.368 292 S HA 0.083 4.553 4.470 0.000 0.000 0.224 292 S C 0.406 174.877 174.600 -0.214 0.000 1.029 292 S CA 0.481 58.588 58.200 -0.155 0.000 0.988 292 S CB -0.158 62.882 63.200 -0.266 0.000 0.838 292 S HN 0.734 nan 8.310 nan 0.000 0.462 293 W N 0.936 122.275 121.300 0.066 0.000 2.376 293 W HA 0.595 5.255 4.660 0.000 0.000 0.322 293 W C -0.249 176.415 176.519 0.243 0.000 1.160 293 W CA -0.560 56.873 57.345 0.146 0.000 1.218 293 W CB 0.438 29.964 29.460 0.109 0.000 1.205 293 W HN 0.008 nan 8.180 nan 0.000 0.559 294 I N 3.647 124.503 120.570 0.477 0.000 2.474 294 I HA 0.219 4.389 4.170 0.000 0.000 0.294 294 I C -0.705 175.450 176.117 0.064 0.000 1.005 294 I CA -1.313 60.141 61.300 0.256 0.000 1.113 294 I CB 1.564 39.634 38.000 0.116 0.000 1.289 294 I HN 0.098 nan 8.210 nan 0.000 0.436 295 L N 7.676 128.756 121.223 -0.239 0.000 2.319 295 L HA 0.227 4.567 4.340 0.000 0.000 0.280 295 L C 0.612 177.253 176.870 -0.382 0.000 1.099 295 L CA 0.266 54.692 54.840 -0.689 0.000 0.828 295 L CB 1.313 42.943 42.059 -0.714 0.000 1.150 295 L HN 0.527 nan 8.230 nan 0.000 0.442 296 V N 2.120 121.795 119.914 -0.399 0.000 3.643 296 V HA 0.807 4.927 4.120 0.000 0.000 0.280 296 V C 0.816 176.680 176.094 -0.384 0.000 1.351 296 V CA 0.382 62.425 62.300 -0.428 0.000 1.073 296 V CB -0.861 30.564 31.823 -0.663 0.000 0.863 296 V HN 1.122 nan 8.190 nan 0.000 0.436 297 G N 0.186 108.798 108.800 -0.312 0.000 2.334 297 G HA2 0.076 4.036 3.960 0.000 0.000 0.315 297 G HA3 0.076 4.036 3.960 0.000 0.000 0.315 297 G C -1.149 173.650 174.900 -0.167 0.000 1.284 297 G CA -0.831 44.137 45.100 -0.221 0.000 0.985 297 G HN 0.244 nan 8.290 nan 0.000 0.504 298 K N -0.284 120.048 120.400 -0.113 0.000 2.185 298 K HA 0.602 4.922 4.320 0.000 0.000 0.271 298 K C 0.502 177.068 176.600 -0.056 0.000 1.013 298 K CA 0.308 56.551 56.287 -0.073 0.000 0.943 298 K CB 1.514 33.982 32.500 -0.052 0.000 0.998 298 K HN 0.959 nan 8.250 nan 0.000 0.468 299 G N 1.001 109.779 108.800 -0.036 0.000 2.733 299 G HA2 0.500 4.460 3.960 0.000 0.000 0.288 299 G HA3 0.500 4.460 3.960 0.000 0.000 0.288 299 G C -1.664 173.230 174.900 -0.010 0.000 1.373 299 G CA -0.513 44.576 45.100 -0.018 0.000 0.895 299 G HN 0.450 nan 8.290 nan 0.000 0.479 300 K N 0.181 120.581 120.400 0.000 0.000 2.535 300 K HA 0.508 4.828 4.320 0.000 0.000 0.250 300 K C -0.901 175.704 176.600 0.009 0.000 0.948 300 K CA -0.628 55.660 56.287 0.002 0.000 0.796 300 K CB 2.424 34.926 32.500 0.004 0.000 1.216 300 K HN 0.302 nan 8.250 nan 0.000 0.432 301 V N 5.641 125.558 119.914 0.006 0.000 2.493 301 V HA -0.029 4.091 4.120 0.000 0.000 0.292 301 V C 1.442 177.549 176.094 0.022 0.000 1.016 301 V CA 0.398 62.706 62.300 0.013 0.000 1.097 301 V CB 0.896 32.721 31.823 0.004 0.000 0.947 301 V HN 0.877 nan 8.190 nan 0.000 0.479 302 K N 4.429 124.846 120.400 0.030 0.000 2.141 302 K HA 0.233 4.553 4.320 0.000 0.000 0.202 302 K C 0.249 176.868 176.600 0.033 0.000 1.045 302 K CA 0.843 57.149 56.287 0.031 0.000 0.971 302 K CB 0.807 33.328 32.500 0.035 0.000 0.795 302 K HN 0.488 nan 8.250 nan 0.000 0.459 303 V N 1.925 121.862 119.914 0.038 0.000 3.147 303 V HA 0.348 4.468 4.120 0.000 0.000 0.299 303 V C -1.947 174.179 176.094 0.053 0.000 1.302 303 V CA -1.052 61.273 62.300 0.042 0.000 1.015 303 V CB 1.996 33.839 31.823 0.034 0.000 1.086 303 V HN 0.238 nan 8.190 nan 0.000 0.437 304 I N 2.866 123.479 120.570 0.072 0.000 2.474 304 I HA 0.974 5.144 4.170 0.000 0.000 0.294 304 I C 0.108 176.309 176.117 0.139 0.000 1.005 304 I CA -0.503 60.863 61.300 0.110 0.000 1.113 304 I CB 0.955 39.030 38.000 0.124 0.000 1.289 304 I HN 0.809 nan 8.210 nan 0.000 0.436 305 G N 4.529 113.430 108.800 0.168 0.000 2.537 305 G HA2 0.632 4.592 3.960 0.000 0.000 0.308 305 G HA3 0.632 4.592 3.960 0.000 0.000 0.308 305 G C -2.329 172.750 174.900 0.300 0.000 1.237 305 G CA -0.583 44.620 45.100 0.171 0.000 0.968 305 G HN 0.744 nan 8.290 nan 0.000 0.481 306 Y N -0.038 120.309 120.300 0.077 0.000 2.396 306 Y HA 0.677 5.227 4.550 0.000 0.000 0.332 306 Y C -0.664 175.223 175.900 -0.022 0.000 1.034 306 Y CA -0.718 57.385 58.100 0.005 0.000 1.057 306 Y CB 1.877 40.325 38.460 -0.020 0.000 1.220 306 Y HN 0.634 nan 8.280 nan 0.000 0.440 307 Q N 3.002 122.482 119.800 -0.533 0.000 2.545 307 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 307 Q C -0.113 175.635 176.000 -0.419 0.000 0.975 307 Q CA -0.250 55.281 55.803 -0.453 0.000 0.876 307 Q CB 2.100 30.739 28.738 -0.165 0.000 1.472 307 Q HN 1.218 nan 8.270 nan 0.000 0.389 308 G N 0.806 109.389 108.800 -0.362 0.000 2.273 308 G HA2 -0.169 3.791 3.960 0.000 0.000 0.280 308 G HA3 -0.169 3.791 3.960 0.000 0.000 0.280 308 G C 0.730 175.460 174.900 -0.284 0.000 1.047 308 G CA 0.837 45.783 45.100 -0.257 0.000 0.869 308 G HN 1.633 nan 8.290 nan 0.000 0.502 309 G N -2.516 106.014 108.800 -0.451 0.000 2.187 309 G HA2 -0.006 3.954 3.960 0.000 0.000 0.261 309 G HA3 -0.006 3.954 3.960 0.000 0.000 0.261 309 G C 0.200 174.985 174.900 -0.192 0.000 1.000 309 G CA 1.097 46.026 45.100 -0.285 0.000 0.718 309 G HN 1.648 nan 8.290 nan 0.000 0.519 310 L N -1.049 119.984 121.223 -0.317 0.000 2.350 310 L HA 0.855 5.195 4.340 0.000 0.000 0.260 310 L C -0.366 176.477 176.870 -0.045 0.000 1.015 310 L CA -1.639 53.144 54.840 -0.096 0.000 0.821 310 L CB 1.536 43.611 42.059 0.027 0.000 1.370 310 L HN 0.022 nan 8.230 nan 0.000 0.416 311 F N 2.145 122.280 119.950 0.308 0.000 2.404 311 F HA 0.519 5.046 4.527 0.000 0.000 0.345 311 F C 0.529 176.442 175.800 0.190 0.000 1.110 311 F CA -0.278 57.888 58.000 0.276 0.000 1.130 311 F CB 0.991 40.115 39.000 0.208 0.000 1.129 311 F HN 0.265 nan 8.300 nan 0.000 0.500 312 R N 4.984 125.656 120.500 0.286 0.000 2.272 312 R HA 0.524 4.864 4.340 0.000 0.000 0.323 312 R C -1.345 174.983 176.300 0.047 0.000 1.002 312 R CA -0.340 55.761 56.100 0.002 0.000 0.900 312 R CB 0.329 30.573 30.300 -0.094 0.000 1.151 312 R HN 0.693 nan 8.270 nan 0.000 0.507 313 I N 3.542 124.137 120.570 0.042 0.000 2.321 313 I HA 0.226 4.396 4.170 0.000 0.000 0.291 313 I C -0.068 176.091 176.117 0.071 0.000 0.998 313 I CA -0.508 60.827 61.300 0.059 0.000 1.227 313 I CB 2.098 40.126 38.000 0.046 0.000 1.368 313 I HN 0.459 nan 8.210 nan 0.000 0.466 314 T N 7.523 122.121 114.554 0.073 0.000 2.767 314 T HA 0.605 4.955 4.350 0.000 0.000 0.284 314 T C -0.086 174.655 174.700 0.069 0.000 0.973 314 T CA -0.347 61.815 62.100 0.103 0.000 0.996 314 T CB 0.899 69.821 68.868 0.090 0.000 0.927 314 T HN 0.488 nan 8.240 nan 0.000 0.456 315 I N 0.678 121.288 120.570 0.067 0.000 3.067 315 I HA 0.932 5.102 4.170 0.000 0.000 0.312 315 I C -0.260 175.887 176.117 0.050 0.000 1.073 315 I CA -0.951 60.376 61.300 0.045 0.000 1.016 315 I CB 2.620 40.638 38.000 0.030 0.000 1.227 315 I HN 0.605 nan 8.210 nan 0.000 0.456 316 T N 0.467 115.043 114.554 0.038 0.000 2.909 316 T HA 0.679 5.029 4.350 0.000 0.000 0.299 316 T C -2.974 171.743 174.700 0.028 0.000 1.073 316 T CA -1.918 60.205 62.100 0.039 0.000 0.999 316 T CB 1.904 70.794 68.868 0.035 0.000 1.098 316 T HN 0.487 nan 8.240 nan 0.000 0.477 317 P HA 0.238 nan 4.420 nan 0.000 0.272 317 P C -0.061 177.243 177.300 0.008 0.000 1.230 317 P CA -0.799 62.309 63.100 0.013 0.000 0.788 317 P CB 0.392 32.108 31.700 0.026 0.000 0.949 318 L N 0.663 121.883 121.223 -0.005 0.000 2.461 318 L HA 0.119 4.459 4.340 0.000 0.000 0.272 318 L C 1.386 178.257 176.870 0.001 0.000 1.197 318 L CA 1.763 56.601 54.840 -0.004 0.000 0.836 318 L CB -1.388 40.663 42.059 -0.012 0.000 1.105 318 L HN 0.829 nan 8.230 nan 0.000 0.477 319 D N 1.552 121.954 120.400 0.005 0.000 2.699 319 D HA -0.121 4.519 4.640 0.000 0.000 0.239 319 D C 0.374 176.682 176.300 0.014 0.000 1.136 319 D CA 1.009 55.014 54.000 0.007 0.000 0.668 319 D CB -1.390 nan 40.800 nan 0.000 1.060 319 D HN 0.638 nan 8.370 nan 0.000 0.429 320 S N -1.729 113.982 115.700 0.018 0.000 2.558 320 S HA 0.523 4.993 4.470 0.000 0.000 0.277 320 S C -0.268 174.349 174.600 0.028 0.000 1.143 320 S CA 0.173 58.389 58.200 0.026 0.000 0.865 320 S CB 1.868 65.089 63.200 0.034 0.000 1.102 320 S HN 0.226 nan 8.310 nan 0.000 0.454 321 E N 1.066 121.285 120.200 0.031 0.000 2.460 321 E HA 0.178 4.528 4.350 0.000 0.000 0.200 321 E C -0.055 176.569 176.600 0.040 0.000 1.011 321 E CA 0.043 56.463 56.400 0.032 0.000 0.912 321 E CB 0.115 29.831 29.700 0.028 0.000 0.953 321 E HN 0.595 nan 8.360 nan 0.000 0.494 322 E N 1.708 121.935 120.200 0.044 0.000 2.508 322 E HA -0.046 4.304 4.350 0.000 0.000 0.266 322 E C -0.176 176.460 176.600 0.060 0.000 1.010 322 E CA 0.851 57.282 56.400 0.052 0.000 0.955 322 E CB 0.485 30.220 29.700 0.059 0.000 0.946 322 E HN 0.167 nan 8.360 nan 0.000 0.454 323 E N 1.586 121.826 120.200 0.067 0.000 2.238 323 E HA 0.540 4.890 4.350 0.000 0.000 0.267 323 E C -0.451 176.197 176.600 0.080 0.000 0.887 323 E CA -0.559 55.890 56.400 0.082 0.000 0.769 323 E CB 1.762 31.523 29.700 0.102 0.000 1.187 323 E HN 0.286 nan 8.360 nan 0.000 0.416 324 I N 3.339 123.954 120.570 0.075 0.000 2.499 324 I HA 0.356 4.526 4.170 0.000 0.000 0.288 324 I C -0.984 175.162 176.117 0.048 0.000 1.048 324 I CA -0.936 60.373 61.300 0.014 0.000 1.062 324 I CB 0.845 38.860 38.000 0.026 0.000 1.238 324 I HN 0.440 nan 8.210 nan 0.000 0.426 325 F N 3.926 123.868 119.950 -0.015 0.000 2.538 325 F HA 0.912 5.439 4.527 0.000 0.000 0.325 325 F C -0.290 175.445 175.800 -0.108 0.000 1.066 325 F CA -0.670 57.284 58.000 -0.077 0.000 0.946 325 F CB 1.803 40.732 39.000 -0.118 0.000 1.199 325 F HN 0.346 nan 8.300 nan 0.000 0.473 326 T N 0.857 115.436 114.554 0.042 0.000 2.787 326 T HA 0.583 4.933 4.350 0.000 0.000 0.297 326 T C -2.082 172.542 174.700 -0.126 0.000 1.221 326 T CA -0.598 61.487 62.100 -0.024 0.000 1.006 326 T CB 0.936 69.820 68.868 0.028 0.000 1.328 326 T HN 0.564 nan 8.240 nan 0.000 0.509 327 Y N 0.761 121.176 120.300 0.191 0.000 2.429 327 Y HA 0.721 5.271 4.550 0.000 0.000 0.342 327 Y C 0.485 176.474 175.900 0.148 0.000 1.004 327 Y CA -0.488 57.719 58.100 0.179 0.000 1.075 327 Y CB 2.255 40.804 38.460 0.149 0.000 1.214 327 Y HN 0.592 nan 8.280 nan 0.000 0.455 328 S N 0.401 116.300 115.700 0.331 0.000 2.565 328 S HA 0.286 4.756 4.470 0.000 0.000 0.269 328 S C -0.529 174.284 174.600 0.356 0.000 1.153 328 S CA -0.727 57.625 58.200 0.254 0.000 0.835 328 S CB 1.262 64.564 63.200 0.169 0.000 1.122 328 S HN 0.722 nan 8.310 nan 0.000 0.462 329 D N 0.976 121.528 120.400 0.254 0.000 2.348 329 D HA 0.116 4.756 4.640 0.000 0.000 0.211 329 D C -0.165 176.448 176.300 0.521 0.000 0.998 329 D CA 0.799 54.997 54.000 0.329 0.000 0.873 329 D CB 0.025 40.895 40.800 0.118 0.000 0.925 329 D HN 0.565 nan 8.370 nan 0.000 0.524 330 H N 0.962 120.145 119.070 0.187 0.000 2.587 330 H HA 0.229 4.785 4.556 0.000 0.000 0.325 330 H C -2.087 173.104 175.328 -0.228 0.000 1.012 330 H CA -1.965 54.072 56.048 -0.018 0.000 1.213 330 H CB 2.026 31.760 29.762 -0.047 0.000 1.431 330 H HN -0.037 nan 8.280 nan 0.000 0.492 331 P HA 0.096 nan 4.420 nan 0.000 0.272 331 P C -0.588 176.419 177.300 -0.489 0.000 1.223 331 P CA -0.156 62.486 63.100 -0.765 0.000 0.784 331 P CB 1.586 32.561 31.700 -1.209 0.000 0.923 332 I N 2.273 122.613 120.570 -0.383 0.000 2.545 332 I HA 0.272 4.442 4.170 0.000 0.000 0.292 332 I C 0.776 176.711 176.117 -0.303 0.000 1.040 332 I CA -0.879 60.181 61.300 -0.401 0.000 1.068 332 I CB 1.201 39.081 38.000 -0.200 0.000 1.251 332 I HN 0.391 nan 8.210 nan 0.000 0.424 333 H N 2.604 121.616 119.070 -0.096 0.000 2.547 333 H HA 0.262 4.818 4.556 0.000 0.000 0.362 333 H C 0.553 175.855 175.328 -0.042 0.000 1.181 333 H CA -0.534 55.471 56.048 -0.072 0.000 1.376 333 H CB 0.829 30.549 29.762 -0.070 0.000 1.488 333 H HN 0.560 nan 8.280 nan 0.000 0.583 334 S N -0.215 115.551 115.700 0.110 0.000 2.549 334 S HA 0.281 4.751 4.470 0.000 0.000 0.286 334 S C 1.370 175.996 174.600 0.044 0.000 1.314 334 S CA 0.147 58.380 58.200 0.055 0.000 1.062 334 S CB 0.610 63.834 63.200 0.041 0.000 0.865 334 S HN 1.032 nan 8.310 nan 0.000 0.498 335 G N 1.020 109.836 108.800 0.027 0.000 2.195 335 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 335 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 335 G C -0.124 174.784 174.900 0.012 0.000 0.984 335 G CA 0.060 45.171 45.100 0.018 0.000 0.633 335 G HN 0.753 nan 8.290 nan 0.000 0.525 336 E N 1.362 121.568 120.200 0.010 0.000 2.331 336 E HA 0.340 4.690 4.350 0.000 0.000 0.272 336 E C 0.307 176.900 176.600 -0.012 0.000 1.036 336 E CA -0.190 56.207 56.400 -0.006 0.000 0.864 336 E CB 0.842 30.526 29.700 -0.026 0.000 1.035 336 E HN 0.600 nan 8.360 nan 0.000 0.408 337 E N 1.066 121.258 120.200 -0.014 0.000 2.313 337 E HA 0.347 4.698 4.350 0.000 0.000 0.272 337 E C -0.131 176.457 176.600 -0.020 0.000 1.038 337 E CA -0.540 55.850 56.400 -0.015 0.000 0.863 337 E CB 1.613 31.305 29.700 -0.014 0.000 1.060 337 E HN 0.280 nan 8.360 nan 0.000 0.402 338 V N -0.524 119.378 119.914 -0.019 0.000 3.181 338 V HA 0.525 4.645 4.120 0.000 0.000 0.308 338 V C -0.901 175.187 176.094 -0.011 0.000 1.214 338 V CA -1.195 61.096 62.300 -0.015 0.000 1.053 338 V CB 1.403 33.214 31.823 -0.019 0.000 1.069 338 V HN 0.499 nan 8.190 nan 0.000 0.441 339 L N 1.677 122.909 121.223 0.016 0.000 2.289 339 L HA 0.631 4.971 4.340 0.000 0.000 0.285 339 L C -0.520 176.364 176.870 0.024 0.000 1.049 339 L CA -0.841 54.004 54.840 0.008 0.000 0.804 339 L CB 1.692 43.810 42.059 0.099 0.000 1.195 339 L HN 0.539 nan 8.230 nan 0.000 0.428 340 V N 3.620 123.487 119.914 -0.078 0.000 2.348 340 V HA 0.276 4.396 4.120 0.000 0.000 0.270 340 V C -0.563 175.467 176.094 -0.107 0.000 1.037 340 V CA -0.438 61.836 62.300 -0.043 0.000 0.872 340 V CB 0.548 32.342 31.823 -0.049 0.000 1.002 340 V HN 0.397 nan 8.190 nan 0.000 0.464 341 Y N 3.676 123.954 120.300 -0.038 0.000 2.420 341 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 341 Y C 0.265 176.333 175.900 0.280 0.000 1.094 341 Y CA -0.632 57.509 58.100 0.069 0.000 1.126 341 Y CB 2.202 40.637 38.460 -0.042 0.000 1.217 341 Y HN 0.544 nan 8.280 nan 0.000 0.462 342 V N 0.118 120.390 119.914 0.597 0.000 3.078 342 V HA 0.645 4.765 4.120 0.000 0.000 0.311 342 V C -0.804 175.521 176.094 0.385 0.000 1.138 342 V CA -1.575 61.076 62.300 0.585 0.000 1.007 342 V CB 2.164 34.199 31.823 0.354 0.000 1.045 342 V HN 0.629 nan 8.190 nan 0.000 0.432 343 R N 1.976 122.510 120.500 0.057 0.000 2.272 343 R HA 0.374 4.715 4.340 0.000 0.000 0.334 343 R C 1.400 177.661 176.300 -0.064 0.000 1.117 343 R CA 0.453 56.412 56.100 -0.234 0.000 0.966 343 R CB 0.891 30.969 30.300 -0.370 0.000 1.049 343 R HN 1.064 nan 8.270 nan 0.000 0.477 344 K N 2.890 123.269 120.400 -0.034 0.000 2.015 344 K HA -0.219 4.101 4.320 0.000 0.000 0.220 344 K C 1.103 177.686 176.600 -0.028 0.000 1.055 344 K CA 2.243 58.530 56.287 -0.001 0.000 0.951 344 K CB -0.572 nan 32.500 nan 0.000 0.725 344 K HN 0.489 nan 8.250 nan 0.000 0.449 345 D N 0.114 120.481 120.400 -0.055 0.000 2.392 345 D HA -0.031 4.609 4.640 0.000 0.000 0.228 345 D C 1.127 177.391 176.300 -0.060 0.000 1.003 345 D CA 0.598 54.565 54.000 -0.055 0.000 0.917 345 D CB 0.326 41.093 40.800 -0.056 0.000 0.890 345 D HN 0.467 nan 8.370 nan 0.000 0.532 346 K N 0.018 120.381 120.400 -0.063 0.000 2.358 346 K HA 0.187 4.507 4.320 0.000 0.000 0.197 346 K C 0.652 177.214 176.600 -0.063 0.000 1.025 346 K CA -0.198 56.052 56.287 -0.060 0.000 1.104 346 K CB 1.204 33.667 32.500 -0.061 0.000 0.855 346 K HN 0.206 nan 8.250 nan 0.000 0.531 347 I N 2.921 123.456 120.570 -0.059 0.000 2.517 347 I HA -0.004 4.166 4.170 0.000 0.000 0.285 347 I C 0.664 176.684 176.117 -0.161 0.000 1.106 347 I CA 0.097 61.343 61.300 -0.090 0.000 1.402 347 I CB 0.400 38.374 38.000 -0.044 0.000 1.399 347 I HN -0.041 nan 8.210 nan 0.000 0.535 348 K N 6.172 126.450 120.400 -0.204 0.000 2.183 348 K HA 0.683 5.003 4.320 0.000 0.000 0.274 348 K C -0.908 175.372 176.600 -0.534 0.000 1.009 348 K CA -0.521 55.559 56.287 -0.344 0.000 0.888 348 K CB 1.987 nan 32.500 nan 0.000 1.078 348 K HN 0.439 nan 8.250 nan 0.000 0.459 349 V N 3.821 123.236 119.914 -0.831 0.000 2.638 349 V HA 0.888 5.009 4.120 0.000 0.000 0.306 349 V C -1.853 173.689 176.094 -0.921 0.000 1.052 349 V CA -0.864 61.038 62.300 -0.663 0.000 0.885 349 V CB 1.024 32.655 31.823 -0.320 0.000 0.999 349 V HN 0.783 nan 8.190 nan 0.000 0.424 350 F N 3.272 123.191 119.950 -0.052 0.000 2.578 350 F HA 0.567 5.094 4.527 0.000 0.000 0.311 350 F C 0.398 176.181 175.800 -0.028 0.000 1.094 350 F CA -0.808 57.170 58.000 -0.036 0.000 0.923 350 F CB 1.645 40.623 39.000 -0.037 0.000 1.230 350 F HN 0.455 nan 8.300 nan 0.000 0.450 351 E N 1.374 121.664 120.200 0.150 0.000 2.422 351 E HA 0.147 4.497 4.350 0.000 0.000 0.260 351 E C -0.449 176.202 176.600 0.085 0.000 1.108 351 E CA -0.512 55.938 56.400 0.084 0.000 0.943 351 E CB 0.787 30.522 29.700 0.059 0.000 0.961 351 E HN 0.273 nan 8.360 nan 0.000 0.443 352 K N 0.000 120.432 120.400 0.053 0.000 2.780 352 K HA 0.000 4.320 4.320 0.000 0.000 0.191 352 K CA 0.000 56.311 56.287 0.040 0.000 0.838 352 K CB 0.000 32.519 32.500 0.032 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543