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 1ez4_1_D DATA FIRST_RESID 16 DATA SEQUENCE SMPNHQKVVL VGDGAVGSSY AFAMAQQGIA EEFVIVDVVK DRTKGDALDL DATA SEQUENCE EDAQAFTAXP KKIYSGEYSD CKDADLVVIT AGAPQKPGES RLDLVNKNLN DATA SEQUENCE ILSSIVKPVV DSGFDGIFLV AANPVDILTY ATWKFSGFPK ERVIGSGTSL DATA SEQUENCE DSSRLRVALG KQFNVDPRSV DAYIMGEHGD SEFAAYSTAT IGTRPVRDVA DATA SEQUENCE KEQGXVSDDD LAKLEDGVRN KAYDIINLKG ATFYGIGTAL MRISKAILRD DATA SEQUENCE ENAVLPVGAY MDGQYGLNDI YIGTPAIIGG TGLKQIIESP LSADELKKMQ DATA SEQUENCE DSAATLKKVL NDGLAELENK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.658 174.600 0.096 0.000 1.055 16 S CA 0.000 58.286 58.200 0.143 0.000 1.107 16 S CB 0.000 63.351 63.200 0.251 0.000 0.593 17 M N 0.665 120.321 119.600 0.095 0.000 2.704 17 M HA 0.758 5.238 4.480 -0.000 0.000 0.284 17 M C -3.070 173.261 176.300 0.052 0.000 1.275 17 M CA -1.947 53.362 55.300 0.015 0.000 0.811 17 M CB 0.792 33.335 32.600 -0.095 0.000 1.741 17 M HN -0.010 nan 8.290 nan 0.000 0.458 18 P HA 0.179 nan 4.420 nan 0.000 0.264 18 P C -0.855 176.497 177.300 0.087 0.000 1.193 18 P CA 0.438 63.568 63.100 0.050 0.000 0.763 18 P CB 0.112 31.828 31.700 0.027 0.000 0.810 19 N N 0.243 118.994 118.700 0.085 0.000 2.708 19 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 19 N C -0.454 175.137 175.510 0.136 0.000 1.097 19 N CA 1.040 54.142 53.050 0.088 0.000 0.710 19 N CB -2.072 36.455 38.487 0.067 0.000 1.032 19 N HN 0.710 nan 8.380 nan 0.000 0.551 20 H N 0.169 119.260 119.070 0.034 0.000 2.991 20 H HA 0.310 4.866 4.556 -0.000 0.000 0.304 20 H C -0.490 174.869 175.328 0.051 0.000 1.040 20 H CA -0.349 55.725 56.048 0.044 0.000 1.410 20 H CB 0.666 30.454 29.762 0.044 0.000 1.529 20 H HN 0.060 nan 8.280 nan 0.000 0.509 21 Q N 3.272 123.006 119.800 -0.111 0.000 2.259 21 Q HA 0.231 4.571 4.340 -0.000 0.000 0.249 21 Q C -0.594 175.342 176.000 -0.108 0.000 0.914 21 Q CA -0.434 55.337 55.803 -0.055 0.000 0.904 21 Q CB 1.679 30.408 28.738 -0.015 0.000 1.213 21 Q HN 0.458 nan 8.270 nan 0.000 0.428 22 K N 2.174 122.576 120.400 0.003 0.000 2.450 22 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 22 K C -1.586 175.019 176.600 0.008 0.000 0.953 22 K CA -0.448 55.851 56.287 0.020 0.000 0.844 22 K CB 1.220 33.776 32.500 0.092 0.000 1.103 22 K HN 0.367 nan 8.250 nan 0.000 0.429 23 V N 4.451 124.335 119.914 -0.050 0.000 2.435 23 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 23 V C -0.371 175.494 176.094 -0.383 0.000 1.030 23 V CA -0.900 61.317 62.300 -0.138 0.000 0.881 23 V CB 1.713 33.498 31.823 -0.063 0.000 0.983 23 V HN 0.474 nan 8.190 nan 0.000 0.445 24 V N 6.063 125.779 119.914 -0.330 0.000 2.347 24 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 24 V C -0.222 175.662 176.094 -0.350 0.000 1.021 24 V CA -0.547 61.520 62.300 -0.390 0.000 0.847 24 V CB 1.520 33.174 31.823 -0.282 0.000 0.990 24 V HN 0.670 nan 8.190 nan 0.000 0.444 25 L N 7.515 128.478 121.223 -0.432 0.000 2.278 25 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 25 L C -0.227 176.598 176.870 -0.075 0.000 1.072 25 L CA 0.431 55.171 54.840 -0.168 0.000 0.819 25 L CB 1.237 43.280 42.059 -0.026 0.000 1.176 25 L HN 0.438 nan 8.230 nan 0.000 0.435 26 V N 5.409 125.314 119.914 -0.015 0.000 2.333 26 V HA 0.775 4.895 4.120 -0.000 0.000 0.274 26 V C 0.536 176.654 176.094 0.041 0.000 1.028 26 V CA 0.067 62.387 62.300 0.034 0.000 0.851 26 V CB 0.522 32.411 31.823 0.110 0.000 1.000 26 V HN 1.022 nan 8.190 nan 0.000 0.456 27 G N 3.884 112.704 108.800 0.034 0.000 2.730 27 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.644 27 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.644 27 G C -0.495 174.432 174.900 0.044 0.000 1.168 27 G CA -0.431 44.690 45.100 0.034 0.000 1.240 27 G HN 0.748 nan 8.290 nan 0.000 0.551 28 D N 0.943 121.360 120.400 0.028 0.000 2.706 28 D HA 0.437 5.077 4.640 -0.000 0.000 0.236 28 D C 1.484 177.782 176.300 -0.003 0.000 1.231 28 D CA 0.981 55.000 54.000 0.033 0.000 0.828 28 D CB -0.333 40.482 40.800 0.024 0.000 1.015 28 D HN 0.681 nan 8.370 nan 0.000 0.484 29 G N -0.680 108.112 108.800 -0.013 0.000 2.494 29 G HA2 0.366 4.326 3.960 -0.000 0.000 0.270 29 G HA3 0.366 4.326 3.960 -0.000 0.000 0.270 29 G C 1.205 176.035 174.900 -0.116 0.000 1.423 29 G CA 0.074 45.138 45.100 -0.061 0.000 1.055 29 G HN 0.214 nan 8.290 nan 0.000 0.536 30 A N -1.548 121.132 122.820 -0.233 0.000 1.940 30 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 30 A C 2.516 179.945 177.584 -0.258 0.000 1.176 30 A CA 2.039 53.781 52.037 -0.492 0.000 0.631 30 A CB -0.652 17.804 19.000 -0.908 0.000 0.814 30 A HN 0.421 nan 8.150 nan 0.000 0.446 31 V N -0.302 119.595 119.914 -0.027 0.000 2.244 31 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 31 V C 2.865 179.058 176.094 0.165 0.000 1.042 31 V CA 2.035 64.411 62.300 0.128 0.000 1.006 31 V CB -1.448 30.440 31.823 0.108 0.000 0.641 31 V HN 0.587 nan 8.190 nan 0.000 0.446 32 G N -1.304 107.575 108.800 0.132 0.000 2.440 32 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 32 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 32 G C 1.956 177.022 174.900 0.276 0.000 1.154 32 G CA 1.352 46.588 45.100 0.226 0.000 0.767 32 G HN 0.475 nan 8.290 nan 0.000 0.552 33 S N 0.651 116.430 115.700 0.132 0.000 2.383 33 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 33 S C 2.721 177.399 174.600 0.129 0.000 1.026 33 S CA 1.857 60.108 58.200 0.084 0.000 0.981 33 S CB -0.394 62.786 63.200 -0.033 0.000 0.818 33 S HN 0.566 nan 8.310 nan 0.000 0.472 34 S N -0.118 115.697 115.700 0.191 0.000 2.436 34 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 34 S C 1.768 176.580 174.600 0.353 0.000 1.014 34 S CA 0.807 59.218 58.200 0.352 0.000 0.950 34 S CB -0.870 62.653 63.200 0.538 0.000 0.784 34 S HN 0.691 nan 8.310 nan 0.000 0.504 35 Y N 2.927 123.345 120.300 0.197 0.000 2.128 35 Y HA -0.014 4.536 4.550 -0.000 0.000 0.284 35 Y C 2.533 178.481 175.900 0.080 0.000 1.154 35 Y CA 1.031 59.227 58.100 0.159 0.000 1.149 35 Y CB -1.072 37.495 38.460 0.178 0.000 0.976 35 Y HN 0.328 nan 8.280 nan 0.000 0.505 36 A N -0.220 122.493 122.820 -0.178 0.000 1.930 36 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 36 A C 2.173 179.519 177.584 -0.397 0.000 1.175 36 A CA 1.452 53.087 52.037 -0.671 0.000 0.627 36 A CB -1.475 17.217 19.000 -0.512 0.000 0.815 36 A HN 0.589 nan 8.150 nan 0.000 0.443 37 F N 1.031 120.831 119.950 -0.250 0.000 2.146 37 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 37 F C 2.535 178.245 175.800 -0.150 0.000 1.096 37 F CA 0.746 58.651 58.000 -0.158 0.000 1.275 37 F CB -0.658 38.324 39.000 -0.031 0.000 1.008 37 F HN 0.248 nan 8.300 nan 0.000 0.480 38 A N 0.224 122.989 122.820 -0.092 0.000 1.902 38 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 38 A C 2.231 179.672 177.584 -0.237 0.000 1.181 38 A CA 1.826 53.765 52.037 -0.163 0.000 0.623 38 A CB -0.663 18.336 19.000 -0.002 0.000 0.818 38 A HN 0.367 nan 8.150 nan 0.000 0.443 39 M N -0.529 118.868 119.600 -0.337 0.000 2.213 39 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 39 M C 2.463 178.590 176.300 -0.290 0.000 1.062 39 M CA 1.514 56.611 55.300 -0.339 0.000 1.105 39 M CB -1.311 30.977 32.600 -0.521 0.000 1.385 39 M HN 0.509 nan 8.290 nan 0.000 0.417 40 A N -0.150 122.470 122.820 -0.333 0.000 1.897 40 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 40 A C 2.087 179.518 177.584 -0.255 0.000 1.181 40 A CA 1.025 52.907 52.037 -0.257 0.000 0.620 40 A CB -0.461 18.415 19.000 -0.207 0.000 0.821 40 A HN 0.430 nan 8.150 nan 0.000 0.443 41 Q N -0.237 119.342 119.800 -0.368 0.000 2.170 41 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 41 Q C 1.702 177.589 176.000 -0.188 0.000 0.976 41 Q CA 1.168 56.779 55.803 -0.320 0.000 0.858 41 Q CB -0.277 28.213 28.738 -0.413 0.000 0.907 41 Q HN 0.693 nan 8.270 nan 0.000 0.433 42 Q N -0.925 118.776 119.800 -0.165 0.000 2.425 42 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 42 Q C 0.757 176.711 176.000 -0.076 0.000 0.933 42 Q CA 0.666 56.408 55.803 -0.102 0.000 0.939 42 Q CB 0.546 29.235 28.738 -0.081 0.000 1.044 42 Q HN 0.505 nan 8.270 nan 0.000 0.513 43 G N 2.077 110.824 108.800 -0.087 0.000 2.249 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 43 G C 0.045 174.921 174.900 -0.041 0.000 1.036 43 G CA 0.168 45.233 45.100 -0.058 0.000 0.824 43 G HN 0.327 nan 8.290 nan 0.000 0.504 44 I N 0.545 121.087 120.570 -0.047 0.000 2.353 44 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 44 I C 0.904 177.020 176.117 -0.001 0.000 0.992 44 I CA 0.039 61.331 61.300 -0.014 0.000 1.268 44 I CB 1.476 39.476 38.000 0.001 0.000 1.387 44 I HN 1.267 nan 8.210 nan 0.000 0.478 45 A N 4.849 127.674 122.820 0.008 0.000 2.436 45 A HA -0.139 4.180 4.320 -0.000 0.000 0.686 45 A C 0.361 177.925 177.584 -0.035 0.000 0.139 45 A CA 0.024 52.063 52.037 0.003 0.000 0.026 45 A CB -0.582 18.460 19.000 0.070 0.000 3.974 45 A HN 0.827 nan 8.150 nan 0.000 0.548 46 E N 0.273 120.396 120.200 -0.128 0.000 2.431 46 E HA 0.258 4.608 4.350 -0.000 0.000 0.200 46 E C 0.579 177.094 176.600 -0.142 0.000 0.995 46 E CA 1.126 57.418 56.400 -0.180 0.000 0.915 46 E CB 0.581 30.070 29.700 -0.351 0.000 0.930 46 E HN 0.673 nan 8.360 nan 0.000 0.496 47 E N -0.092 120.037 120.200 -0.118 0.000 2.263 47 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 47 E C -1.590 175.074 176.600 0.107 0.000 0.884 47 E CA -0.620 55.820 56.400 0.065 0.000 0.766 47 E CB 0.958 30.742 29.700 0.140 0.000 1.196 47 E HN -0.056 nan 8.360 nan 0.000 0.416 48 F N 5.409 125.323 119.950 -0.061 0.000 2.500 48 F HA 0.368 4.895 4.527 -0.000 0.000 0.349 48 F C -1.344 174.299 175.800 -0.262 0.000 1.127 48 F CA -0.615 57.316 58.000 -0.114 0.000 0.998 48 F CB 1.059 40.007 39.000 -0.087 0.000 1.237 48 F HN 0.194 nan 8.300 nan 0.000 0.439 49 V N 7.171 126.757 119.914 -0.547 0.000 2.432 49 V HA 0.315 4.434 4.120 -0.000 0.000 0.275 49 V C 0.318 176.148 176.094 -0.440 0.000 1.043 49 V CA -0.544 61.376 62.300 -0.634 0.000 0.925 49 V CB 1.319 32.803 31.823 -0.566 0.000 0.985 49 V HN 0.522 nan 8.190 nan 0.000 0.466 50 I N 5.411 125.837 120.570 -0.241 0.000 2.307 50 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 50 I C -0.529 175.520 176.117 -0.114 0.000 1.021 50 I CA -0.494 60.751 61.300 -0.091 0.000 1.224 50 I CB 1.508 39.535 38.000 0.044 0.000 1.376 50 I HN 0.280 nan 8.210 nan 0.000 0.470 51 V N 5.513 125.354 119.914 -0.122 0.000 2.417 51 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 51 V C -0.478 175.548 176.094 -0.112 0.000 1.024 51 V CA -0.336 61.868 62.300 -0.159 0.000 0.861 51 V CB 1.950 33.642 31.823 -0.219 0.000 0.985 51 V HN 0.672 nan 8.190 nan 0.000 0.436 52 D N 2.286 122.613 120.400 -0.123 0.000 2.663 52 D HA 0.234 4.874 4.640 -0.000 0.000 0.233 52 D C 0.409 176.658 176.300 -0.085 0.000 1.240 52 D CA -0.488 53.468 54.000 -0.074 0.000 0.774 52 D CB 2.923 43.703 40.800 -0.033 0.000 1.443 52 D HN 0.168 nan 8.370 nan 0.000 0.441 53 V N 1.647 121.532 119.914 -0.048 0.000 2.332 53 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 53 V C 1.352 177.427 176.094 -0.032 0.000 1.055 53 V CA 1.954 64.234 62.300 -0.034 0.000 1.038 53 V CB -0.040 31.784 31.823 0.002 0.000 0.651 53 V HN 0.533 nan 8.190 nan 0.000 0.450 54 V N 0.042 119.940 119.914 -0.026 0.000 2.180 54 V HA 0.160 4.280 4.120 -0.000 0.000 0.238 54 V C 1.535 177.613 176.094 -0.028 0.000 1.337 54 V CA 0.319 62.605 62.300 -0.024 0.000 1.338 54 V CB -0.317 31.494 31.823 -0.020 0.000 1.431 54 V HN 0.453 nan 8.190 nan 0.000 0.498 55 K N 3.289 123.670 120.400 -0.032 0.000 2.015 55 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 55 K C 1.410 178.000 176.600 -0.017 0.000 1.052 55 K CA 2.550 58.819 56.287 -0.030 0.000 0.937 55 K CB -0.338 32.144 32.500 -0.030 0.000 0.719 55 K HN 0.665 nan 8.250 nan 0.000 0.446 56 D N -0.533 119.859 120.400 -0.013 0.000 2.182 56 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 56 D C 1.940 178.235 176.300 -0.009 0.000 0.986 56 D CA 1.216 55.211 54.000 -0.008 0.000 0.847 56 D CB -0.193 40.602 40.800 -0.009 0.000 0.942 56 D HN 0.298 nan 8.370 nan 0.000 0.467 57 R N 0.650 121.141 120.500 -0.014 0.000 2.075 57 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 57 R C 2.065 178.359 176.300 -0.010 0.000 1.126 57 R CA 2.208 58.298 56.100 -0.017 0.000 0.963 57 R CB -0.868 29.419 30.300 -0.022 0.000 0.858 57 R HN 0.270 nan 8.270 nan 0.000 0.435 58 T N -1.717 112.833 114.554 -0.007 0.000 2.867 58 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 58 T C 1.730 176.441 174.700 0.018 0.000 1.057 58 T CA 1.273 63.375 62.100 0.003 0.000 1.136 58 T CB -0.159 68.702 68.868 -0.012 0.000 0.874 58 T HN 0.279 nan 8.240 nan 0.000 0.466 59 K N 1.007 121.417 120.400 0.016 0.000 2.057 59 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 59 K C 2.667 179.280 176.600 0.022 0.000 1.050 59 K CA 1.266 57.569 56.287 0.028 0.000 0.935 59 K CB -0.659 31.854 32.500 0.021 0.000 0.715 59 K HN 0.488 nan 8.250 nan 0.000 0.439 60 G N 0.593 109.398 108.800 0.007 0.000 2.422 60 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 60 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 60 G C 1.156 176.054 174.900 -0.003 0.000 1.140 60 G CA 0.888 45.987 45.100 -0.000 0.000 0.775 60 G HN 0.222 nan 8.290 nan 0.000 0.545 61 D N 0.555 120.954 120.400 -0.001 0.000 2.162 61 D HA 0.112 4.751 4.640 -0.000 0.000 0.203 61 D C 2.760 179.068 176.300 0.013 0.000 0.967 61 D CA 1.026 55.022 54.000 -0.006 0.000 0.840 61 D CB -0.261 40.537 40.800 -0.003 0.000 0.972 61 D HN 0.189 nan 8.370 nan 0.000 0.482 62 A N 0.307 123.151 122.820 0.039 0.000 1.940 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 62 A C 2.364 179.978 177.584 0.050 0.000 1.176 62 A CA 1.128 53.203 52.037 0.063 0.000 0.631 62 A CB -0.810 18.247 19.000 0.096 0.000 0.814 62 A HN 0.344 nan 8.150 nan 0.000 0.446 63 L N -0.974 120.270 121.223 0.036 0.000 2.056 63 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 63 L C 2.394 179.272 176.870 0.012 0.000 1.078 63 L CA 1.574 56.428 54.840 0.025 0.000 0.749 63 L CB -0.530 41.539 42.059 0.017 0.000 0.901 63 L HN 0.349 nan 8.230 nan 0.000 0.433 64 D N 0.252 120.652 120.400 -0.001 0.000 2.097 64 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 64 D C 2.347 178.644 176.300 -0.005 0.000 0.984 64 D CA 1.147 55.136 54.000 -0.017 0.000 0.826 64 D CB 0.027 40.798 40.800 -0.048 0.000 0.973 64 D HN 0.130 nan 8.370 nan 0.000 0.460 65 L N 0.647 121.871 121.223 0.001 0.000 2.017 65 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 65 L C 2.443 179.343 176.870 0.049 0.000 1.073 65 L CA 1.676 56.537 54.840 0.035 0.000 0.745 65 L CB -0.654 41.407 42.059 0.004 0.000 0.894 65 L HN 0.258 nan 8.230 nan 0.000 0.432 66 E N -0.517 119.702 120.200 0.033 0.000 2.265 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 66 E C 1.093 177.703 176.600 0.016 0.000 0.996 66 E CA 1.345 57.763 56.400 0.029 0.000 0.832 66 E CB -0.267 29.456 29.700 0.038 0.000 0.756 66 E HN 0.439 nan 8.360 nan 0.000 0.491 67 D N 1.263 121.676 120.400 0.021 0.000 2.310 67 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 67 D C 1.759 178.073 176.300 0.023 0.000 0.965 67 D CA 1.144 55.149 54.000 0.008 0.000 0.879 67 D CB -0.051 40.760 40.800 0.018 0.000 0.921 67 D HN 0.407 nan 8.370 nan 0.000 0.510 68 A N 0.440 123.306 122.820 0.075 0.000 2.121 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 68 A C 2.037 179.634 177.584 0.021 0.000 1.154 68 A CA 0.814 52.915 52.037 0.107 0.000 0.679 68 A CB -0.360 18.743 19.000 0.173 0.000 0.795 68 A HN 0.192 nan 8.150 nan 0.000 0.458 69 Q N -0.540 119.246 119.800 -0.024 0.000 2.135 69 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 69 Q C 2.345 178.274 176.000 -0.118 0.000 0.981 69 Q CA 1.345 57.115 55.803 -0.054 0.000 0.856 69 Q CB -0.387 28.323 28.738 -0.045 0.000 0.902 69 Q HN 0.708 nan 8.270 nan 0.000 0.425 70 A N -0.058 122.612 122.820 -0.251 0.000 2.019 70 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 70 A C 1.057 178.309 177.584 -0.554 0.000 1.164 70 A CA 1.152 52.904 52.037 -0.476 0.000 0.644 70 A CB -0.158 18.359 19.000 -0.804 0.000 0.805 70 A HN 0.326 nan 8.150 nan 0.000 0.449 71 F N -0.934 119.015 119.950 -0.001 0.000 2.683 71 F HA 0.187 4.714 4.527 -0.000 0.000 0.306 71 F C 1.656 177.440 175.800 -0.027 0.000 1.102 71 F CA 0.353 58.347 58.000 -0.010 0.000 1.244 71 F CB -0.120 38.877 39.000 -0.005 0.000 1.029 71 F HN 0.316 nan 8.300 nan 0.000 0.545 72 T N -2.528 112.080 114.554 0.090 0.000 2.977 72 T HA 0.822 5.172 4.350 -0.000 0.000 0.152 72 T C 0.430 175.132 174.700 0.003 0.000 0.867 72 T CA 0.446 62.563 62.100 0.029 0.000 0.917 72 T CB 0.295 69.144 68.868 -0.032 0.000 2.051 72 T HN -0.034 nan 8.240 nan 0.000 0.350 76 K N 0.955 121.367 120.400 0.021 0.000 2.550 76 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 76 K C -0.957 175.694 176.600 0.085 0.000 0.943 76 K CA -0.727 55.583 56.287 0.038 0.000 0.806 76 K CB 2.487 34.989 32.500 0.003 0.000 1.289 76 K HN 0.490 nan 8.250 nan 0.000 0.435 77 K N 5.985 126.470 120.400 0.141 0.000 2.219 77 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 77 K C -0.850 175.918 176.600 0.281 0.000 1.104 77 K CA -0.204 56.213 56.287 0.216 0.000 0.925 77 K CB 0.109 32.776 32.500 0.278 0.000 1.261 77 K HN 0.459 nan 8.250 nan 0.000 0.445 78 I N 6.323 127.038 120.570 0.242 0.000 2.339 78 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 78 I C -0.714 175.577 176.117 0.291 0.000 0.994 78 I CA -1.059 60.373 61.300 0.219 0.000 1.191 78 I CB 0.703 38.778 38.000 0.126 0.000 1.343 78 I HN 0.548 nan 8.210 nan 0.000 0.458 79 Y N 2.949 123.317 120.300 0.113 0.000 2.638 79 Y HA 0.558 5.108 4.550 -0.000 0.000 0.335 79 Y C -0.510 175.425 175.900 0.059 0.000 1.155 79 Y CA -1.500 56.641 58.100 0.069 0.000 1.046 79 Y CB 1.001 39.489 38.460 0.047 0.000 1.303 79 Y HN 0.380 nan 8.280 nan 0.000 0.460 80 S N 0.679 116.485 115.700 0.177 0.000 2.528 80 S HA 0.719 5.188 4.470 -0.000 0.000 0.277 80 S C -0.010 174.655 174.600 0.109 0.000 1.297 80 S CA 0.560 58.802 58.200 0.071 0.000 1.052 80 S CB -0.262 62.980 63.200 0.069 0.000 0.917 80 S HN 1.320 nan 8.310 nan 0.000 0.492 81 G N 3.320 112.108 108.800 -0.021 0.000 3.166 81 G HA2 0.680 4.640 3.960 -0.000 0.000 0.267 81 G HA3 0.680 4.640 3.960 -0.000 0.000 0.267 81 G C -1.397 173.454 174.900 -0.082 0.000 1.256 81 G CA -0.571 44.538 45.100 0.016 0.000 0.859 81 G HN 0.603 nan 8.290 nan 0.000 0.590 82 E N -1.504 118.645 120.200 -0.086 0.000 2.423 82 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 82 E C 0.335 176.844 176.600 -0.152 0.000 0.948 82 E CA -0.890 55.397 56.400 -0.187 0.000 0.802 82 E CB 0.905 30.548 29.700 -0.096 0.000 1.339 82 E HN 0.356 nan 8.360 nan 0.000 0.445 83 Y N 0.829 121.120 120.300 -0.015 0.000 2.333 83 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 83 Y C 2.379 178.274 175.900 -0.010 0.000 1.144 83 Y CA 1.584 59.668 58.100 -0.026 0.000 1.228 83 Y CB -0.732 37.719 38.460 -0.014 0.000 0.985 83 Y HN 0.416 nan 8.280 nan 0.000 0.542 84 S N -0.808 114.983 115.700 0.151 0.000 2.442 84 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 84 S C 1.388 176.044 174.600 0.093 0.000 1.007 84 S CA 1.285 59.553 58.200 0.112 0.000 0.965 84 S CB -0.352 62.900 63.200 0.087 0.000 0.773 84 S HN 0.389 nan 8.310 nan 0.000 0.504 85 D N 0.974 121.420 120.400 0.076 0.000 2.378 85 D HA 0.027 4.667 4.640 -0.000 0.000 0.222 85 D C 1.249 177.578 176.300 0.047 0.000 0.980 85 D CA 0.499 54.544 54.000 0.075 0.000 0.907 85 D CB -0.456 40.383 40.800 0.065 0.000 0.899 85 D HN 0.494 nan 8.370 nan 0.000 0.527 86 C N 0.576 119.893 119.300 0.030 0.000 2.500 86 C HA 0.021 4.481 4.460 -0.000 0.000 0.273 86 C C 2.419 177.496 174.990 0.144 0.000 1.428 86 C CA -0.594 58.410 59.018 -0.022 0.000 1.766 86 C CB -0.668 26.970 27.740 -0.170 0.000 1.817 86 C HN 0.348 nan 8.230 nan 0.000 0.543 87 K N 1.843 122.331 120.400 0.148 0.000 2.077 87 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 87 K C 0.887 177.597 176.600 0.182 0.000 1.051 87 K CA 2.365 58.753 56.287 0.169 0.000 0.929 87 K CB -0.101 32.469 32.500 0.116 0.000 0.715 87 K HN 0.627 nan 8.250 nan 0.000 0.451 88 D N -1.295 119.202 120.400 0.160 0.000 2.593 88 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 88 D C -0.441 175.959 176.300 0.167 0.000 1.257 88 D CA -0.344 53.740 54.000 0.140 0.000 0.828 88 D CB 0.250 41.111 40.800 0.102 0.000 1.049 88 D HN 0.219 nan 8.370 nan 0.000 0.490 89 A N 0.276 123.242 122.820 0.242 0.000 2.351 89 A HA 0.280 4.600 4.320 -0.000 0.000 0.257 89 A C 0.805 178.575 177.584 0.309 0.000 1.087 89 A CA -0.321 51.851 52.037 0.226 0.000 0.798 89 A CB 0.671 19.745 19.000 0.124 0.000 1.033 89 A HN 0.052 nan 8.150 nan 0.000 0.488 90 D N -0.395 120.127 120.400 0.204 0.000 2.277 90 D HA 0.116 4.756 4.640 -0.000 0.000 0.209 90 D C -0.239 176.198 176.300 0.227 0.000 0.970 90 D CA 0.965 55.059 54.000 0.157 0.000 0.874 90 D CB 0.281 41.135 40.800 0.090 0.000 0.982 90 D HN 0.302 nan 8.370 nan 0.000 0.504 91 L N 0.843 122.200 121.223 0.223 0.000 2.464 91 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 91 L C -1.491 175.393 176.870 0.024 0.000 0.965 91 L CA -0.699 54.252 54.840 0.186 0.000 0.833 91 L CB 2.470 44.610 42.059 0.136 0.000 1.296 91 L HN -0.361 nan 8.230 nan 0.000 0.405 92 V N 5.507 125.369 119.914 -0.087 0.000 2.384 92 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 92 V C -0.572 175.512 176.094 -0.017 0.000 1.020 92 V CA -0.642 61.510 62.300 -0.247 0.000 0.850 92 V CB 1.910 33.333 31.823 -0.667 0.000 0.987 92 V HN 0.511 nan 8.190 nan 0.000 0.436 93 V N 6.763 126.660 119.914 -0.027 0.000 2.347 93 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 93 V C 0.018 176.104 176.094 -0.015 0.000 1.021 93 V CA -0.372 61.912 62.300 -0.027 0.000 0.847 93 V CB 1.452 33.199 31.823 -0.126 0.000 0.990 93 V HN 0.667 nan 8.190 nan 0.000 0.444 94 I N 5.153 125.728 120.570 0.008 0.000 2.287 94 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 94 I C 1.279 177.383 176.117 -0.022 0.000 1.069 94 I CA 0.055 61.356 61.300 0.002 0.000 1.237 94 I CB 1.358 39.352 38.000 -0.012 0.000 1.418 94 I HN 0.791 nan 8.210 nan 0.000 0.481 95 T N 1.537 116.087 114.554 -0.007 0.000 3.010 95 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 95 T C 0.863 175.570 174.700 0.012 0.000 1.020 95 T CA -0.199 61.899 62.100 -0.003 0.000 0.938 95 T CB 0.305 69.180 68.868 0.010 0.000 1.049 95 T HN 0.495 nan 8.240 nan 0.000 0.522 96 A N 0.798 123.630 122.820 0.019 0.000 2.545 96 A HA 0.590 4.910 4.320 -0.000 0.000 0.253 96 A C 0.809 178.404 177.584 0.018 0.000 1.074 96 A CA 0.351 52.403 52.037 0.024 0.000 0.760 96 A CB -0.759 18.265 19.000 0.040 0.000 1.005 96 A HN 0.963 nan 8.150 nan 0.000 0.506 97 G N 0.062 108.873 108.800 0.018 0.000 2.646 97 G HA2 0.728 4.688 3.960 -0.000 0.000 0.291 97 G HA3 0.728 4.688 3.960 -0.000 0.000 0.291 97 G C -0.805 174.105 174.900 0.016 0.000 1.445 97 G CA 0.022 45.133 45.100 0.018 0.000 0.814 97 G HN 1.554 nan 8.290 nan 0.000 0.495 98 A N 1.146 123.976 122.820 0.017 0.000 2.312 98 A HA 0.929 5.248 4.320 -0.000 0.000 0.326 98 A C -2.233 175.362 177.584 0.017 0.000 1.172 98 A CA -1.462 50.584 52.037 0.015 0.000 0.821 98 A CB 1.168 20.176 19.000 0.014 0.000 1.166 98 A HN 0.535 nan 8.150 nan 0.000 0.493 99 P HA 0.191 nan 4.420 nan 0.000 0.277 99 P C -0.754 176.558 177.300 0.019 0.000 1.240 99 P CA -0.376 62.735 63.100 0.020 0.000 0.798 99 P CB 0.733 32.443 31.700 0.017 0.000 0.979 100 Q N 1.860 121.674 119.800 0.023 0.000 2.271 100 Q HA 0.076 4.416 4.340 -0.000 0.000 0.273 100 Q C -0.383 175.630 176.000 0.021 0.000 1.051 100 Q CA 0.210 56.026 55.803 0.022 0.000 0.901 100 Q CB 0.252 29.005 28.738 0.025 0.000 1.174 100 Q HN 0.113 nan 8.270 nan 0.000 0.385 101 K N 4.868 125.279 120.400 0.017 0.000 2.126 101 K HA 0.338 4.657 4.320 -0.000 0.000 0.257 101 K C -2.335 174.276 176.600 0.018 0.000 1.007 101 K CA -1.760 54.536 56.287 0.016 0.000 0.928 101 K CB 0.448 32.955 32.500 0.012 0.000 1.013 101 K HN 0.545 nan 8.250 nan 0.000 0.473 102 P HA 0.018 nan 4.420 nan 0.000 0.265 102 P C 0.455 177.765 177.300 0.015 0.000 1.193 102 P CA 0.582 63.694 63.100 0.020 0.000 0.765 102 P CB 0.654 32.365 31.700 0.019 0.000 0.823 103 G N 1.826 110.635 108.800 0.015 0.000 2.320 103 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 103 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 103 G C 0.230 175.136 174.900 0.010 0.000 1.033 103 G CA 0.297 45.403 45.100 0.011 0.000 0.620 103 G HN 0.721 nan 8.290 nan 0.000 0.517 104 E N 1.743 121.950 120.200 0.011 0.000 2.373 104 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 104 E C 1.070 177.676 176.600 0.009 0.000 1.032 104 E CA 0.239 56.645 56.400 0.010 0.000 0.889 104 E CB 0.444 30.151 29.700 0.011 0.000 0.984 104 E HN 0.573 nan 8.360 nan 0.000 0.425 105 S N 4.349 120.053 115.700 0.008 0.000 2.603 105 S HA 0.166 4.636 4.470 -0.000 0.000 0.268 105 S C 1.120 175.724 174.600 0.007 0.000 1.317 105 S CA -0.821 57.382 58.200 0.006 0.000 1.012 105 S CB 1.736 64.938 63.200 0.004 0.000 0.926 105 S HN 0.651 nan 8.310 nan 0.000 0.539 106 R N -0.026 120.477 120.500 0.005 0.000 2.091 106 R HA -0.087 4.252 4.340 -0.000 0.000 0.238 106 R C 1.986 178.290 176.300 0.007 0.000 1.136 106 R CA 1.509 57.612 56.100 0.005 0.000 0.959 106 R CB -1.395 28.906 30.300 0.002 0.000 0.856 106 R HN 0.775 nan 8.270 nan 0.000 0.437 107 L N 1.246 122.472 121.223 0.005 0.000 2.191 107 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 107 L C 1.315 178.191 176.870 0.010 0.000 1.103 107 L CA 1.846 56.690 54.840 0.006 0.000 0.769 107 L CB -0.416 41.645 42.059 0.004 0.000 0.908 107 L HN 0.010 nan 8.230 nan 0.000 0.438 108 D N -1.045 119.360 120.400 0.009 0.000 2.194 108 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 108 D C 2.100 178.408 176.300 0.014 0.000 0.964 108 D CA 0.924 54.931 54.000 0.011 0.000 0.846 108 D CB -0.023 40.782 40.800 0.010 0.000 0.962 108 D HN 0.309 nan 8.370 nan 0.000 0.490 109 L N 0.465 121.697 121.223 0.014 0.000 2.042 109 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 109 L C 2.126 179.007 176.870 0.018 0.000 1.076 109 L CA 1.445 56.296 54.840 0.017 0.000 0.749 109 L CB -0.520 41.550 42.059 0.018 0.000 0.893 109 L HN -0.107 nan 8.230 nan 0.000 0.432 110 V N 0.272 120.197 119.914 0.017 0.000 2.343 110 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 110 V C 2.451 178.561 176.094 0.027 0.000 1.051 110 V CA 1.918 64.230 62.300 0.019 0.000 1.036 110 V CB -0.935 30.896 31.823 0.013 0.000 0.654 110 V HN 0.533 nan 8.190 nan 0.000 0.451 111 N N 1.083 119.798 118.700 0.024 0.000 2.043 111 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 111 N C 1.871 177.398 175.510 0.028 0.000 1.037 111 N CA 2.050 55.117 53.050 0.027 0.000 0.851 111 N CB -0.405 38.094 38.487 0.019 0.000 1.027 111 N HN 0.694 nan 8.380 nan 0.000 0.422 112 K N 0.223 120.636 120.400 0.022 0.000 2.097 112 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 112 K C 1.296 177.912 176.600 0.027 0.000 1.050 112 K CA 1.039 57.339 56.287 0.021 0.000 0.938 112 K CB -0.151 32.359 32.500 0.016 0.000 0.718 112 K HN -0.008 nan 8.250 nan 0.000 0.442 113 N N 1.342 120.059 118.700 0.029 0.000 2.244 113 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 113 N C 1.856 177.396 175.510 0.051 0.000 1.016 113 N CA 0.858 53.927 53.050 0.032 0.000 0.866 113 N CB -0.193 38.308 38.487 0.024 0.000 0.980 113 N HN 0.197 nan 8.380 nan 0.000 0.430 114 L N 0.760 122.024 121.223 0.069 0.000 2.131 114 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 114 L C 1.990 178.939 176.870 0.131 0.000 1.092 114 L CA 0.802 55.724 54.840 0.136 0.000 0.759 114 L CB -0.319 41.830 42.059 0.150 0.000 0.903 114 L HN 0.194 nan 8.230 nan 0.000 0.435 115 N N 0.372 119.109 118.700 0.061 0.000 2.106 115 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 115 N C 1.953 177.470 175.510 0.011 0.000 1.029 115 N CA 1.421 54.482 53.050 0.018 0.000 0.848 115 N CB -0.067 38.425 38.487 0.008 0.000 1.007 115 N HN 0.301 nan 8.380 nan 0.000 0.423 116 I N 1.044 121.629 120.570 0.025 0.000 2.163 116 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 116 I C 2.407 178.541 176.117 0.027 0.000 1.085 116 I CA 0.821 62.136 61.300 0.025 0.000 1.347 116 I CB -0.273 37.744 38.000 0.029 0.000 1.044 116 I HN 0.086 nan 8.210 nan 0.000 0.408 117 L N 1.073 122.330 121.223 0.057 0.000 2.042 117 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 117 L C 2.768 179.695 176.870 0.096 0.000 1.076 117 L CA 2.325 57.213 54.840 0.080 0.000 0.749 117 L CB -0.621 41.511 42.059 0.123 0.000 0.893 117 L HN 0.366 nan 8.230 nan 0.000 0.432 118 S N -1.802 113.931 115.700 0.055 0.000 2.447 118 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 118 S C 2.029 176.510 174.600 -0.198 0.000 1.006 118 S CA 0.953 59.007 58.200 -0.243 0.000 0.957 118 S CB -0.989 61.910 63.200 -0.501 0.000 0.773 118 S HN 0.665 nan 8.310 nan 0.000 0.507 119 S N 1.299 116.930 115.700 -0.115 0.000 2.461 119 S HA 0.161 4.630 4.470 -0.000 0.000 0.228 119 S C 1.688 176.177 174.600 -0.185 0.000 1.005 119 S CA 0.401 58.536 58.200 -0.107 0.000 0.942 119 S CB -0.650 62.532 63.200 -0.030 0.000 0.776 119 S HN 0.573 nan 8.310 nan 0.000 0.514 120 I N 0.959 121.418 120.570 -0.186 0.000 2.270 120 I HA -0.028 4.142 4.170 -0.000 0.000 0.239 120 I C 2.428 178.299 176.117 -0.409 0.000 1.080 120 I CA 0.634 61.723 61.300 -0.350 0.000 1.383 120 I CB -0.384 37.551 38.000 -0.107 0.000 1.097 120 I HN 0.151 nan 8.210 nan 0.000 0.420 121 V N 1.376 121.159 119.914 -0.218 0.000 2.332 121 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 121 V C 2.521 178.529 176.094 -0.144 0.000 1.055 121 V CA 2.021 64.213 62.300 -0.181 0.000 1.038 121 V CB -0.756 30.987 31.823 -0.133 0.000 0.651 121 V HN 0.410 nan 8.190 nan 0.000 0.450 122 K N 0.465 120.764 120.400 -0.169 0.000 2.002 122 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 122 K C -0.006 176.523 176.600 -0.119 0.000 1.048 122 K CA 1.780 57.991 56.287 -0.126 0.000 0.930 122 K CB -1.127 31.288 32.500 -0.143 0.000 0.714 122 K HN 0.439 nan 8.250 nan 0.000 0.438 123 P HA -0.122 nan 4.420 nan 0.000 0.217 123 P C 1.628 178.861 177.300 -0.112 0.000 1.150 123 P CA 1.053 64.052 63.100 -0.168 0.000 0.832 123 P CB -0.049 31.494 31.700 -0.262 0.000 0.787 124 V N 0.471 120.262 119.914 -0.205 0.000 2.287 124 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 124 V C 2.855 179.026 176.094 0.127 0.000 1.053 124 V CA 1.922 64.203 62.300 -0.032 0.000 1.027 124 V CB -1.219 30.595 31.823 -0.015 0.000 0.646 124 V HN -0.052 nan 8.190 nan 0.000 0.447 125 V N 0.082 120.092 119.914 0.160 0.000 2.358 125 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 125 V C 2.168 178.371 176.094 0.182 0.000 1.047 125 V CA 2.042 64.489 62.300 0.245 0.000 1.035 125 V CB -0.710 31.223 31.823 0.183 0.000 0.658 125 V HN 0.564 nan 8.190 nan 0.000 0.452 126 D N 0.462 120.922 120.400 0.100 0.000 2.309 126 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 126 D C 2.321 178.678 176.300 0.096 0.000 0.968 126 D CA 1.502 55.550 54.000 0.081 0.000 0.882 126 D CB -0.199 40.627 40.800 0.043 0.000 0.918 126 D HN 0.620 nan 8.370 nan 0.000 0.503 127 S N -0.729 115.043 115.700 0.119 0.000 2.507 127 S HA 0.073 4.543 4.470 -0.000 0.000 0.235 127 S C 1.823 176.505 174.600 0.138 0.000 0.988 127 S CA 1.015 59.291 58.200 0.125 0.000 0.944 127 S CB 0.021 63.303 63.200 0.138 0.000 0.762 127 S HN 0.328 nan 8.310 nan 0.000 0.526 128 G N 0.300 109.197 108.800 0.161 0.000 2.176 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 128 G C -0.090 174.922 174.900 0.186 0.000 0.986 128 G CA -0.154 45.030 45.100 0.140 0.000 0.643 128 G HN 0.661 nan 8.290 nan 0.000 0.522 129 F N 2.902 122.903 119.950 0.085 0.000 2.623 129 F HA 0.397 4.924 4.527 -0.000 0.000 0.383 129 F C 0.692 176.581 175.800 0.148 0.000 1.077 129 F CA 0.390 58.439 58.000 0.081 0.000 1.268 129 F CB 0.822 39.850 39.000 0.047 0.000 1.053 129 F HN 0.216 nan 8.300 nan 0.000 0.571 130 D N 3.361 123.367 120.400 -0.656 0.000 2.865 130 D HA 0.241 4.881 4.640 -0.000 0.000 0.347 130 D C 0.422 176.157 176.300 -0.943 0.000 1.498 130 D CA -0.095 53.416 54.000 -0.815 0.000 0.787 130 D CB -0.379 40.135 40.800 -0.476 0.000 1.190 130 D HN 0.612 nan 8.370 nan 0.000 0.445 131 G N 0.180 108.067 108.800 -1.522 0.000 2.829 131 G HA2 0.601 4.561 3.960 -0.000 0.000 0.173 131 G HA3 0.601 4.561 3.960 -0.000 0.000 0.173 131 G C -0.208 174.457 174.900 -0.392 0.000 1.476 131 G CA -0.705 43.971 45.100 -0.706 0.000 1.072 131 G HN 0.193 nan 8.290 nan 0.000 0.577 132 I N -0.151 120.441 120.570 0.036 0.000 2.493 132 I HA 0.346 4.516 4.170 -0.000 0.000 0.298 132 I C -1.112 175.170 176.117 0.275 0.000 0.998 132 I CA -0.481 60.929 61.300 0.183 0.000 1.137 132 I CB 2.159 40.245 38.000 0.145 0.000 1.310 132 I HN 0.089 nan 8.210 nan 0.000 0.445 133 F N 5.927 126.100 119.950 0.371 0.000 2.411 133 F HA 0.382 4.908 4.527 -0.000 0.000 0.350 133 F C -0.126 175.737 175.800 0.106 0.000 1.114 133 F CA -0.485 57.637 58.000 0.203 0.000 1.135 133 F CB 1.168 40.222 39.000 0.091 0.000 1.120 133 F HN 0.171 nan 8.300 nan 0.000 0.495 134 L N 5.479 126.850 121.223 0.247 0.000 2.298 134 L HA 0.643 4.982 4.340 -0.000 0.000 0.284 134 L C -1.130 175.770 176.870 0.049 0.000 1.013 134 L CA -0.614 54.296 54.840 0.116 0.000 0.824 134 L CB 1.182 43.273 42.059 0.054 0.000 1.221 134 L HN 0.311 nan 8.230 nan 0.000 0.418 135 V N 5.555 125.472 119.914 0.004 0.000 2.398 135 V HA 0.712 4.831 4.120 -0.000 0.000 0.286 135 V C 0.697 176.752 176.094 -0.066 0.000 1.026 135 V CA 0.233 62.502 62.300 -0.051 0.000 0.868 135 V CB 1.012 32.769 31.823 -0.110 0.000 0.982 135 V HN 0.929 nan 8.190 nan 0.000 0.443 136 A N 3.637 126.418 122.820 -0.066 0.000 2.498 136 A HA 0.700 5.020 4.320 -0.000 0.000 0.238 136 A C 1.146 178.709 177.584 -0.035 0.000 1.225 136 A CA 0.506 52.507 52.037 -0.061 0.000 0.978 136 A CB 0.207 19.165 19.000 -0.070 0.000 1.142 136 A HN 1.033 nan 8.150 nan 0.000 0.552 137 A N 0.889 123.690 122.820 -0.032 0.000 2.546 137 A HA 0.374 4.694 4.320 -0.000 0.000 0.243 137 A C 0.062 177.646 177.584 -0.001 0.000 1.063 137 A CA 0.013 52.044 52.037 -0.011 0.000 0.757 137 A CB -0.461 18.529 19.000 -0.017 0.000 0.991 137 A HN 0.609 nan 8.150 nan 0.000 0.503 138 N N 2.347 121.062 118.700 0.025 0.000 2.513 138 N HA 0.401 5.141 4.740 -0.000 0.000 0.274 138 N C -2.542 172.986 175.510 0.029 0.000 1.189 138 N CA -0.974 52.100 53.050 0.041 0.000 0.975 138 N CB 0.798 39.326 38.487 0.070 0.000 1.157 138 N HN 0.503 nan 8.380 nan 0.000 0.465 139 P HA -0.021 nan 4.420 nan 0.000 0.276 139 P C 0.614 177.929 177.300 0.026 0.000 1.253 139 P CA 0.003 63.132 63.100 0.048 0.000 0.766 139 P CB 1.357 33.080 31.700 0.039 0.000 0.845 140 V N 3.684 123.616 119.914 0.031 0.000 2.407 140 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 140 V C 1.614 177.684 176.094 -0.040 0.000 1.055 140 V CA 2.158 64.439 62.300 -0.031 0.000 1.049 140 V CB -0.731 31.037 31.823 -0.093 0.000 0.662 140 V HN 0.419 nan 8.190 nan 0.000 0.455 141 D N -0.098 120.298 120.400 -0.007 0.000 2.144 141 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 141 D C 2.039 178.356 176.300 0.028 0.000 0.978 141 D CA 1.738 55.752 54.000 0.024 0.000 0.833 141 D CB -0.140 40.684 40.800 0.040 0.000 0.961 141 D HN 0.498 nan 8.370 nan 0.000 0.470 142 I N 0.630 121.202 120.570 0.005 0.000 2.202 142 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 142 I C 2.359 178.460 176.117 -0.026 0.000 1.091 142 I CA 0.724 62.020 61.300 -0.006 0.000 1.368 142 I CB -0.072 37.919 38.000 -0.015 0.000 1.058 142 I HN -0.049 nan 8.210 nan 0.000 0.410 143 L N -0.171 121.017 121.223 -0.058 0.000 2.291 143 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 143 L C 2.469 179.218 176.870 -0.201 0.000 1.120 143 L CA 1.074 55.845 54.840 -0.115 0.000 0.799 143 L CB -0.866 41.144 42.059 -0.082 0.000 0.925 143 L HN 0.286 nan 8.230 nan 0.000 0.446 144 T N -1.218 113.211 114.554 -0.208 0.000 2.770 144 T HA -0.220 4.130 4.350 -0.000 0.000 0.263 144 T C 1.719 176.081 174.700 -0.563 0.000 1.039 144 T CA 1.137 62.997 62.100 -0.400 0.000 1.142 144 T CB -0.331 68.281 68.868 -0.428 0.000 0.868 144 T HN 0.267 nan 8.240 nan 0.000 0.435 145 Y N 2.192 122.229 120.300 -0.439 0.000 2.165 145 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 145 Y C 2.532 178.369 175.900 -0.104 0.000 1.155 145 Y CA 1.014 59.045 58.100 -0.114 0.000 1.164 145 Y CB -0.678 37.855 38.460 0.122 0.000 0.978 145 Y HN 0.181 nan 8.280 nan 0.000 0.513 146 A N -0.964 121.812 122.820 -0.073 0.000 1.933 146 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 146 A C 2.208 179.217 177.584 -0.959 0.000 1.175 146 A CA 2.122 53.810 52.037 -0.581 0.000 0.628 146 A CB -1.271 17.352 19.000 -0.628 0.000 0.814 146 A HN 0.503 nan 8.150 nan 0.000 0.444 147 T N -1.486 112.693 114.554 -0.625 0.000 2.788 147 T HA -0.205 4.144 4.350 -0.000 0.000 0.268 147 T C 1.455 175.873 174.700 -0.469 0.000 1.044 147 T CA 1.526 63.266 62.100 -0.600 0.000 1.139 147 T CB -0.331 68.181 68.868 -0.593 0.000 0.867 147 T HN 0.779 nan 8.240 nan 0.000 0.454 148 W N 2.335 123.338 121.300 -0.494 0.000 2.354 148 W HA -0.043 4.617 4.660 0.000 0.000 0.315 148 W C 2.298 178.672 176.519 -0.242 0.000 1.206 148 W CA 1.000 58.169 57.345 -0.293 0.000 1.290 148 W CB -0.342 28.987 29.460 -0.217 0.000 1.152 148 W HN 0.046 nan 8.180 nan 0.000 0.489 149 K N -0.631 119.436 120.400 -0.555 0.000 2.032 149 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 149 K C 2.037 178.480 176.600 -0.262 0.000 1.048 149 K CA 1.911 57.843 56.287 -0.592 0.000 0.927 149 K CB -0.726 31.603 32.500 -0.284 0.000 0.712 149 K HN 0.097 nan 8.250 nan 0.000 0.441 150 F N 0.859 120.649 119.950 -0.266 0.000 2.259 150 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 150 F C 2.701 178.355 175.800 -0.244 0.000 1.088 150 F CA 1.147 59.011 58.000 -0.227 0.000 1.358 150 F CB -1.153 37.718 39.000 -0.214 0.000 1.040 150 F HN 0.135 nan 8.300 nan 0.000 0.505 151 S N -0.657 114.955 115.700 -0.147 0.000 2.414 151 S HA 0.205 4.675 4.470 -0.000 0.000 0.227 151 S C 2.017 176.612 174.600 -0.009 0.000 1.022 151 S CA 0.702 58.796 58.200 -0.176 0.000 0.958 151 S CB -0.572 62.349 63.200 -0.465 0.000 0.797 151 S HN 0.549 nan 8.310 nan 0.000 0.493 152 G N 0.544 109.280 108.800 -0.107 0.000 2.155 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 152 G C -0.087 174.925 174.900 0.187 0.000 0.983 152 G CA 0.231 45.298 45.100 -0.056 0.000 0.676 152 G HN 0.434 nan 8.290 nan 0.000 0.528 153 F N 1.124 121.076 119.950 0.003 0.000 2.444 153 F HA 0.460 4.987 4.527 -0.000 0.000 0.331 153 F C -1.213 174.713 175.800 0.211 0.000 1.167 153 F CA -2.569 55.508 58.000 0.129 0.000 1.262 153 F CB 0.060 39.218 39.000 0.264 0.000 1.196 153 F HN -0.128 nan 8.300 nan 0.000 0.583 154 P HA 0.021 nan 4.420 nan 0.000 0.266 154 P C 0.246 177.766 177.300 0.366 0.000 1.193 154 P CA 0.164 63.425 63.100 0.268 0.000 0.770 154 P CB 0.489 32.244 31.700 0.092 0.000 0.836 155 K N 2.147 122.672 120.400 0.209 0.000 2.160 155 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 155 K C 1.596 178.257 176.600 0.102 0.000 1.047 155 K CA 1.405 57.669 56.287 -0.039 0.000 0.930 155 K CB -0.156 32.066 32.500 -0.462 0.000 0.720 155 K HN 0.595 nan 8.250 nan 0.000 0.450 156 E N 1.052 121.300 120.200 0.081 0.000 2.358 156 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 156 E C 1.329 178.015 176.600 0.143 0.000 1.010 156 E CA 0.790 57.241 56.400 0.086 0.000 0.856 156 E CB -0.046 29.676 29.700 0.037 0.000 0.795 156 E HN 0.275 nan 8.360 nan 0.000 0.504 157 R N 0.890 121.512 120.500 0.203 0.000 2.334 157 R HA 0.234 4.574 4.340 -0.000 0.000 0.220 157 R C -0.285 176.269 176.300 0.422 0.000 0.917 157 R CA 0.027 56.283 56.100 0.259 0.000 1.073 157 R CB 0.817 31.238 30.300 0.202 0.000 1.056 157 R HN -0.055 nan 8.270 nan 0.000 0.506 158 V N 2.119 122.270 119.914 0.394 0.000 2.447 158 V HA 0.396 4.516 4.120 -0.000 0.000 0.292 158 V C -0.422 175.842 176.094 0.283 0.000 1.021 158 V CA -0.578 61.944 62.300 0.369 0.000 0.850 158 V CB 1.981 34.003 31.823 0.333 0.000 1.005 158 V HN 0.072 nan 8.190 nan 0.000 0.426 159 I N 3.615 124.314 120.570 0.214 0.000 2.465 159 I HA 0.732 4.902 4.170 -0.000 0.000 0.291 159 I C 0.723 176.897 176.117 0.095 0.000 1.014 159 I CA -0.371 61.041 61.300 0.187 0.000 1.093 159 I CB 2.218 40.311 38.000 0.155 0.000 1.267 159 I HN 0.673 nan 8.210 nan 0.000 0.431 160 G N 1.825 110.679 108.800 0.089 0.000 2.471 160 G HA2 0.366 4.325 3.960 -0.000 0.000 0.332 160 G HA3 0.366 4.325 3.960 -0.000 0.000 0.332 160 G C 0.704 175.607 174.900 0.005 0.000 1.176 160 G CA -0.333 44.772 45.100 0.008 0.000 0.949 160 G HN 0.673 nan 8.290 nan 0.000 0.488 161 S N -0.067 115.605 115.700 -0.047 0.000 2.515 161 S HA 0.182 4.652 4.470 -0.000 0.000 0.231 161 S C 1.983 176.522 174.600 -0.101 0.000 0.987 161 S CA 0.824 58.986 58.200 -0.063 0.000 0.936 161 S CB -0.717 62.429 63.200 -0.089 0.000 0.766 161 S HN 2.042 nan 8.310 nan 0.000 0.528 162 G N 2.279 111.007 108.800 -0.120 0.000 2.684 162 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.342 162 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.342 162 G C 0.808 175.567 174.900 -0.235 0.000 1.316 162 G CA 1.784 46.803 45.100 -0.134 0.000 0.994 162 G HN 1.285 nan 8.290 nan 0.000 0.541 163 T N -1.633 112.869 114.554 -0.087 0.000 3.278 163 T HA 0.447 4.797 4.350 -0.000 0.000 0.251 163 T C 2.169 176.877 174.700 0.012 0.000 1.039 163 T CA 1.198 63.290 62.100 -0.012 0.000 0.935 163 T CB -0.038 68.844 68.868 0.023 0.000 1.034 163 T HN 1.405 nan 8.240 nan 0.000 0.575 164 S N 1.649 117.342 115.700 -0.012 0.000 2.370 164 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 164 S C 1.821 176.432 174.600 0.017 0.000 1.033 164 S CA 0.918 59.124 58.200 0.011 0.000 1.011 164 S CB -0.747 62.461 63.200 0.014 0.000 0.852 164 S HN 0.413 nan 8.310 nan 0.000 0.457 165 L N 2.329 123.574 121.223 0.036 0.000 2.017 165 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 165 L C 1.709 178.623 176.870 0.073 0.000 1.073 165 L CA 2.135 57.019 54.840 0.073 0.000 0.745 165 L CB -1.061 41.072 42.059 0.123 0.000 0.894 165 L HN 0.093 nan 8.230 nan 0.000 0.432 166 D N -0.930 119.538 120.400 0.115 0.000 2.178 166 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 166 D C 2.287 178.585 176.300 -0.005 0.000 0.974 166 D CA 1.269 55.303 54.000 0.055 0.000 0.841 166 D CB 0.062 40.906 40.800 0.073 0.000 0.953 166 D HN 0.348 nan 8.370 nan 0.000 0.478 167 S N 0.125 115.814 115.700 -0.019 0.000 2.368 167 S HA -0.121 4.348 4.470 -0.000 0.000 0.225 167 S C 2.161 176.708 174.600 -0.089 0.000 1.030 167 S CA 1.023 59.171 58.200 -0.087 0.000 0.999 167 S CB -0.150 62.972 63.200 -0.130 0.000 0.844 167 S HN 0.197 nan 8.310 nan 0.000 0.459 168 S N 1.729 117.399 115.700 -0.050 0.000 2.368 168 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 168 S C 1.915 176.503 174.600 -0.020 0.000 1.030 168 S CA 0.896 59.075 58.200 -0.034 0.000 0.999 168 S CB -0.241 62.956 63.200 -0.005 0.000 0.844 168 S HN 0.474 nan 8.310 nan 0.000 0.459 169 R N 0.536 121.030 120.500 -0.009 0.000 2.092 169 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 169 R C 2.294 178.587 176.300 -0.011 0.000 1.119 169 R CA 0.864 56.961 56.100 -0.005 0.000 0.970 169 R CB -0.768 29.533 30.300 0.000 0.000 0.864 169 R HN 0.302 nan 8.270 nan 0.000 0.440 170 L N 1.448 122.655 121.223 -0.026 0.000 2.017 170 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 170 L C 2.308 179.178 176.870 -0.001 0.000 1.073 170 L CA 1.723 56.550 54.840 -0.023 0.000 0.745 170 L CB -0.354 41.666 42.059 -0.067 0.000 0.894 170 L HN -0.084 nan 8.230 nan 0.000 0.432 171 R N -1.245 119.240 120.500 -0.025 0.000 2.083 171 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 171 R C 2.184 178.490 176.300 0.011 0.000 1.137 171 R CA 1.747 57.841 56.100 -0.010 0.000 0.951 171 R CB -0.740 29.532 30.300 -0.047 0.000 0.851 171 R HN 0.303 nan 8.270 nan 0.000 0.434 172 V N 0.542 120.457 119.914 0.001 0.000 2.332 172 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 172 V C 2.279 178.375 176.094 0.004 0.000 1.055 172 V CA 2.029 64.331 62.300 0.003 0.000 1.038 172 V CB -0.734 31.088 31.823 -0.001 0.000 0.651 172 V HN 0.484 nan 8.190 nan 0.000 0.450 173 A N -0.390 122.433 122.820 0.005 0.000 1.873 173 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 173 A C 2.200 179.776 177.584 -0.012 0.000 1.186 173 A CA 1.651 53.686 52.037 -0.004 0.000 0.616 173 A CB -0.544 18.461 19.000 0.009 0.000 0.823 173 A HN 0.478 nan 8.150 nan 0.000 0.442 174 L N -0.549 120.704 121.223 0.050 0.000 2.083 174 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 174 L C 2.795 179.740 176.870 0.124 0.000 1.083 174 L CA 1.011 55.924 54.840 0.120 0.000 0.752 174 L CB -0.720 41.490 42.059 0.253 0.000 0.899 174 L HN 0.512 nan 8.230 nan 0.000 0.433 175 G N -0.267 108.585 108.800 0.087 0.000 2.418 175 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 175 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 175 G C 1.703 176.624 174.900 0.035 0.000 1.158 175 G CA 0.738 45.885 45.100 0.079 0.000 0.771 175 G HN 0.270 nan 8.290 nan 0.000 0.545 176 K N -0.339 120.054 120.400 -0.012 0.000 2.062 176 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 176 K C 2.548 179.085 176.600 -0.105 0.000 1.051 176 K CA 1.388 57.650 56.287 -0.043 0.000 0.941 176 K CB -0.104 32.370 32.500 -0.042 0.000 0.719 176 K HN 0.272 nan 8.250 nan 0.000 0.440 177 Q N -0.039 119.627 119.800 -0.223 0.000 2.084 177 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 177 Q C 0.861 176.554 176.000 -0.513 0.000 0.978 177 Q CA 1.790 57.305 55.803 -0.480 0.000 0.844 177 Q CB -0.036 28.202 28.738 -0.834 0.000 0.898 177 Q HN 0.296 nan 8.270 nan 0.000 0.426 178 F N 0.585 120.542 119.950 0.011 0.000 2.641 178 F HA 0.331 4.858 4.527 0.000 0.000 0.302 178 F C 0.023 175.826 175.800 0.006 0.000 1.098 178 F CA -0.355 57.649 58.000 0.007 0.000 1.318 178 F CB -0.160 38.846 39.000 0.010 0.000 1.035 178 F HN 0.068 nan 8.300 nan 0.000 0.551 179 N N 0.877 119.648 118.700 0.118 0.000 2.725 179 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 179 N C -0.874 174.683 175.510 0.078 0.000 1.031 179 N CA 0.796 53.892 53.050 0.076 0.000 0.720 179 N CB -1.668 36.858 38.487 0.065 0.000 0.930 179 N HN 0.167 nan 8.380 nan 0.000 0.543 180 V N -1.833 118.135 119.914 0.090 0.000 2.769 180 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 180 V C 0.484 176.608 176.094 0.051 0.000 1.061 180 V CA -1.252 61.091 62.300 0.072 0.000 0.931 180 V CB 2.323 34.198 31.823 0.087 0.000 1.010 180 V HN 0.081 nan 8.190 nan 0.000 0.433 181 D N 3.990 124.411 120.400 0.034 0.000 2.533 181 D HA 0.110 4.750 4.640 -0.000 0.000 0.236 181 D C -1.543 174.771 176.300 0.024 0.000 1.137 181 D CA -1.212 52.801 54.000 0.023 0.000 0.867 181 D CB 1.650 42.460 40.800 0.016 0.000 1.170 181 D HN 0.285 nan 8.370 nan 0.000 0.474 182 P HA -0.132 nan 4.420 nan 0.000 0.217 182 P C 0.926 178.227 177.300 0.001 0.000 1.148 182 P CA 1.305 64.412 63.100 0.012 0.000 0.828 182 P CB 0.160 31.862 31.700 0.003 0.000 0.783 183 R N -1.069 119.432 120.500 0.001 0.000 2.237 183 R HA 0.060 4.400 4.340 -0.000 0.000 0.219 183 R C 1.742 178.042 176.300 0.000 0.000 1.080 183 R CA 0.957 57.055 56.100 -0.004 0.000 0.995 183 R CB -0.612 29.688 30.300 -0.000 0.000 0.875 183 R HN 0.113 nan 8.270 nan 0.000 0.462 184 S N -0.180 115.525 115.700 0.009 0.000 2.605 184 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 184 S C 0.029 174.640 174.600 0.017 0.000 0.958 184 S CA -0.138 58.070 58.200 0.013 0.000 0.919 184 S CB 0.635 63.845 63.200 0.018 0.000 0.780 184 S HN -0.079 nan 8.310 nan 0.000 0.507 185 V N 2.830 122.753 119.914 0.014 0.000 2.333 185 V HA 0.264 4.384 4.120 -0.000 0.000 0.274 185 V C -0.369 175.718 176.094 -0.010 0.000 1.028 185 V CA -0.808 61.506 62.300 0.024 0.000 0.851 185 V CB 1.312 33.161 31.823 0.044 0.000 1.000 185 V HN 0.113 nan 8.190 nan 0.000 0.456 186 D N 4.857 125.262 120.400 0.008 0.000 2.494 186 D HA 0.585 5.224 4.640 -0.000 0.000 0.217 186 D C -0.103 176.201 176.300 0.006 0.000 1.153 186 D CA 0.210 54.209 54.000 -0.001 0.000 0.954 186 D CB 0.742 41.578 40.800 0.059 0.000 1.034 186 D HN 0.729 nan 8.370 nan 0.000 0.518 187 A N 3.206 125.942 122.820 -0.140 0.000 2.520 187 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 187 A C -1.704 175.670 177.584 -0.351 0.000 1.051 187 A CA -0.706 51.276 52.037 -0.092 0.000 0.690 187 A CB 0.908 19.898 19.000 -0.017 0.000 1.281 187 A HN 0.374 nan 8.150 nan 0.000 0.402 188 Y N 1.612 121.883 120.300 -0.049 0.000 2.446 188 Y HA 0.527 5.076 4.550 -0.000 0.000 0.345 188 Y C 0.245 176.032 175.900 -0.188 0.000 0.984 188 Y CA -0.877 57.168 58.100 -0.093 0.000 1.058 188 Y CB 1.746 40.158 38.460 -0.079 0.000 1.220 188 Y HN 0.477 nan 8.280 nan 0.000 0.455 189 I N 4.930 125.460 120.570 -0.067 0.000 2.371 189 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 189 I C -0.158 175.794 176.117 -0.274 0.000 1.028 189 I CA -0.197 60.978 61.300 -0.209 0.000 1.345 189 I CB 0.707 38.626 38.000 -0.135 0.000 1.407 189 I HN 0.605 nan 8.210 nan 0.000 0.501 190 M N 3.391 122.603 119.600 -0.647 0.000 2.821 190 M HA 0.667 5.147 4.480 -0.000 0.000 0.304 190 M C 0.449 176.367 176.300 -0.636 0.000 1.233 190 M CA -0.473 54.415 55.300 -0.686 0.000 0.851 190 M CB 1.455 33.571 32.600 -0.807 0.000 1.723 190 M HN 0.750 nan 8.290 nan 0.000 0.493 191 G N 1.105 109.738 108.800 -0.278 0.000 2.710 191 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.668 191 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.668 191 G C -0.807 174.071 174.900 -0.037 0.000 1.320 191 G CA -0.687 44.390 45.100 -0.038 0.000 0.860 191 G HN 0.854 nan 8.290 nan 0.000 0.538 192 E N -0.250 119.956 120.200 0.011 0.000 2.259 192 E HA 0.220 4.569 4.350 -0.000 0.000 0.281 192 E C 0.697 177.330 176.600 0.054 0.000 1.037 192 E CA -0.568 55.852 56.400 0.032 0.000 0.854 192 E CB 0.240 29.954 29.700 0.023 0.000 1.051 192 E HN 0.643 nan 8.360 nan 0.000 0.409 193 H N 3.485 122.535 119.070 -0.033 0.000 5.598 193 H HA -0.034 4.522 4.556 -0.000 0.000 0.130 193 H C -0.414 174.904 175.328 -0.016 0.000 0.422 193 H CA 1.514 57.545 56.048 -0.028 0.000 1.272 193 H CB -0.887 28.863 29.762 -0.020 0.000 1.395 193 H HN 0.570 nan 8.280 nan 0.000 1.032 194 G N 1.683 110.416 108.800 -0.112 0.000 2.050 194 G HA2 0.184 4.144 3.960 -0.000 0.000 0.274 194 G HA3 0.184 4.144 3.960 -0.000 0.000 0.274 194 G C -0.259 174.604 174.900 -0.061 0.000 1.733 194 G CA -0.139 44.885 45.100 -0.127 0.000 0.905 194 G HN 0.317 nan 8.290 nan 0.000 0.728 195 D N 0.474 120.840 120.400 -0.056 0.000 3.766 195 D HA -0.341 4.299 4.640 -0.000 0.000 0.209 195 D C 2.015 178.315 176.300 -0.001 0.000 1.574 195 D CA 3.174 57.154 54.000 -0.034 0.000 2.260 195 D CB -1.080 39.695 40.800 -0.041 0.000 1.304 195 D HN 1.146 nan 8.370 nan 0.000 0.415 196 S N 0.648 116.355 115.700 0.013 0.000 2.562 196 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 196 S C 0.776 175.449 174.600 0.121 0.000 0.975 196 S CA 0.602 58.832 58.200 0.049 0.000 0.918 196 S CB -0.012 63.212 63.200 0.039 0.000 0.772 196 S HN 0.616 nan 8.310 nan 0.000 0.531 197 E N 1.204 121.451 120.200 0.079 0.000 2.392 197 E HA 0.442 4.792 4.350 -0.000 0.000 0.259 197 E C -0.407 176.277 176.600 0.139 0.000 1.108 197 E CA -0.977 55.462 56.400 0.064 0.000 0.916 197 E CB 0.322 29.992 29.700 -0.049 0.000 0.989 197 E HN 0.476 nan 8.360 nan 0.000 0.432 198 F N -1.319 118.598 119.950 -0.055 0.000 2.626 198 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 198 F C -0.966 174.759 175.800 -0.125 0.000 1.088 198 F CA -1.628 56.326 58.000 -0.076 0.000 0.949 198 F CB 0.837 39.804 39.000 -0.055 0.000 1.322 198 F HN 0.542 nan 8.300 nan 0.000 0.461 199 A N 1.334 124.050 122.820 -0.173 0.000 2.476 199 A HA 0.536 4.856 4.320 -0.000 0.000 0.275 199 A C 0.503 177.934 177.584 -0.255 0.000 1.133 199 A CA 0.010 51.786 52.037 -0.435 0.000 0.797 199 A CB -0.824 17.561 19.000 -1.025 0.000 1.081 199 A HN 1.519 nan 8.150 nan 0.000 0.510 200 A N 3.609 126.318 122.820 -0.185 0.000 3.048 200 A HA 0.376 4.696 4.320 -0.000 0.000 0.264 200 A C 0.534 178.201 177.584 0.139 0.000 1.796 200 A CA -0.265 51.830 52.037 0.096 0.000 1.445 200 A CB -0.842 18.198 19.000 0.067 0.000 1.074 200 A HN 0.810 nan 8.150 nan 0.000 0.621 201 Y N 0.928 121.335 120.300 0.179 0.000 2.315 201 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 201 Y C 2.837 178.803 175.900 0.110 0.000 1.154 201 Y CA 1.742 59.920 58.100 0.131 0.000 1.229 201 Y CB -0.458 38.073 38.460 0.120 0.000 0.980 201 Y HN 0.712 nan 8.280 nan 0.000 0.540 202 S N -1.366 114.499 115.700 0.276 0.000 2.428 202 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 202 S C 1.691 176.381 174.600 0.150 0.000 1.014 202 S CA 1.262 59.569 58.200 0.180 0.000 0.957 202 S CB -0.914 62.373 63.200 0.145 0.000 0.784 202 S HN 0.502 nan 8.310 nan 0.000 0.499 203 T N -0.989 113.664 114.554 0.165 0.000 3.176 203 T HA 0.680 5.030 4.350 -0.000 0.000 0.263 203 T C 0.245 175.042 174.700 0.162 0.000 1.021 203 T CA -0.046 62.139 62.100 0.141 0.000 0.905 203 T CB 0.121 69.067 68.868 0.131 0.000 1.057 203 T HN 0.509 nan 8.240 nan 0.000 0.558 204 A N 1.890 124.817 122.820 0.178 0.000 2.301 204 A HA 0.735 5.054 4.320 -0.000 0.000 0.312 204 A C 0.449 178.106 177.584 0.121 0.000 1.182 204 A CA -0.561 51.580 52.037 0.173 0.000 0.826 204 A CB 0.658 19.797 19.000 0.231 0.000 1.134 204 A HN 0.651 nan 8.150 nan 0.000 0.501 205 T N -0.867 113.741 114.554 0.089 0.000 2.883 205 T HA 0.709 5.059 4.350 -0.000 0.000 0.301 205 T C -0.796 173.918 174.700 0.023 0.000 1.158 205 T CA -0.469 61.657 62.100 0.043 0.000 1.007 205 T CB 1.012 69.902 68.868 0.037 0.000 1.186 205 T HN 0.463 nan 8.240 nan 0.000 0.499 206 I N 1.483 122.044 120.570 -0.015 0.000 2.439 206 I HA 0.557 4.727 4.170 -0.000 0.000 0.283 206 I C 1.004 177.105 176.117 -0.027 0.000 1.023 206 I CA -0.631 60.656 61.300 -0.021 0.000 1.100 206 I CB 1.468 39.434 38.000 -0.056 0.000 1.238 206 I HN 1.217 nan 8.210 nan 0.000 0.445 207 G N 4.653 113.448 108.800 -0.008 0.000 2.273 207 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 207 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 207 G C 0.755 175.650 174.900 -0.008 0.000 1.047 207 G CA 1.103 46.198 45.100 -0.008 0.000 0.869 207 G HN 1.314 nan 8.290 nan 0.000 0.502 208 T N -4.611 109.944 114.554 0.001 0.000 8.089 208 T HA -0.370 3.980 4.350 -0.000 0.000 0.315 208 T C 0.830 175.528 174.700 -0.004 0.000 2.025 208 T CA 2.508 64.611 62.100 0.005 0.000 3.021 208 T CB -1.347 67.524 68.868 0.006 0.000 2.356 208 T HN 1.763 nan 8.240 nan 0.000 1.220 209 R N 2.315 122.801 120.500 -0.022 0.000 2.308 209 R HA 0.496 4.835 4.340 -0.000 0.000 0.305 209 R C -2.689 173.588 176.300 -0.039 0.000 1.053 209 R CA -2.136 53.943 56.100 -0.036 0.000 0.957 209 R CB 0.609 30.873 30.300 -0.059 0.000 1.022 209 R HN 0.155 nan 8.270 nan 0.000 0.461 210 P HA -0.116 nan 4.420 nan 0.000 0.261 210 P C 0.536 177.804 177.300 -0.054 0.000 1.183 210 P CA 0.079 63.172 63.100 -0.013 0.000 0.761 210 P CB 0.723 32.422 31.700 -0.002 0.000 0.785 211 V N 4.782 124.683 119.914 -0.023 0.000 2.380 211 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 211 V C 2.317 178.336 176.094 -0.125 0.000 1.063 211 V CA 1.876 64.131 62.300 -0.075 0.000 1.055 211 V CB -0.762 31.120 31.823 0.099 0.000 0.657 211 V HN 0.609 nan 8.190 nan 0.000 0.455 212 R N -0.326 120.123 120.500 -0.085 0.000 2.096 212 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 212 R C 2.035 178.284 176.300 -0.084 0.000 1.127 212 R CA 1.644 57.684 56.100 -0.102 0.000 0.968 212 R CB -0.408 29.851 30.300 -0.069 0.000 0.861 212 R HN 0.566 nan 8.270 nan 0.000 0.440 213 D N 0.139 120.491 120.400 -0.080 0.000 2.117 213 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 213 D C 2.034 178.263 176.300 -0.118 0.000 0.982 213 D CA 0.943 54.896 54.000 -0.077 0.000 0.828 213 D CB -0.230 40.534 40.800 -0.061 0.000 0.967 213 D HN -0.017 nan 8.370 nan 0.000 0.464 214 V N 1.804 121.595 119.914 -0.205 0.000 2.332 214 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 214 V C 2.558 178.470 176.094 -0.303 0.000 1.055 214 V CA 1.887 63.987 62.300 -0.335 0.000 1.038 214 V CB -0.888 30.570 31.823 -0.609 0.000 0.651 214 V HN 0.174 nan 8.190 nan 0.000 0.450 215 A N -0.099 122.585 122.820 -0.226 0.000 1.835 215 A HA -0.297 4.023 4.320 -0.000 0.000 0.215 215 A C 2.318 179.938 177.584 0.060 0.000 1.199 215 A CA 2.371 54.458 52.037 0.083 0.000 0.615 215 A CB -0.638 18.431 19.000 0.115 0.000 0.838 215 A HN 0.500 nan 8.150 nan 0.000 0.444 216 K N -0.427 119.972 120.400 -0.001 0.000 2.034 216 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 216 K C 1.987 178.589 176.600 0.004 0.000 1.051 216 K CA 2.156 58.442 56.287 -0.001 0.000 0.931 216 K CB -0.245 32.244 32.500 -0.018 0.000 0.715 216 K HN 0.587 nan 8.250 nan 0.000 0.446 217 E N 0.083 120.275 120.200 -0.014 0.000 2.097 217 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 217 E C 1.519 178.127 176.600 0.015 0.000 1.000 217 E CA 1.613 58.007 56.400 -0.011 0.000 0.804 217 E CB 0.106 29.785 29.700 -0.036 0.000 0.740 217 E HN 0.386 nan 8.360 nan 0.000 0.454 218 Q N -0.540 119.288 119.800 0.046 0.000 2.246 218 Q HA 0.201 4.541 4.340 -0.000 0.000 0.202 218 Q C 0.250 176.302 176.000 0.086 0.000 0.883 218 Q CA 0.096 55.952 55.803 0.088 0.000 0.952 218 Q CB 1.175 30.018 28.738 0.176 0.000 1.078 218 Q HN 0.269 nan 8.270 nan 0.000 0.493 222 S N 1.997 117.705 115.700 0.014 0.000 2.600 222 S HA 0.269 4.739 4.470 -0.000 0.000 0.265 222 S C 0.805 175.395 174.600 -0.017 0.000 1.325 222 S CA -0.147 58.053 58.200 0.000 0.000 1.002 222 S CB 1.109 64.309 63.200 0.000 0.000 0.921 222 S HN 0.677 nan 8.310 nan 0.000 0.554 223 D N 0.947 121.332 120.400 -0.025 0.000 2.221 223 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 223 D C 1.111 177.406 176.300 -0.009 0.000 0.982 223 D CA 1.226 55.203 54.000 -0.038 0.000 0.857 223 D CB -0.322 40.464 40.800 -0.024 0.000 0.934 223 D HN 0.606 nan 8.370 nan 0.000 0.475 224 D N 0.737 121.138 120.400 0.002 0.000 2.097 224 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 224 D C 1.566 177.875 176.300 0.015 0.000 0.989 224 D CA 0.795 54.803 54.000 0.013 0.000 0.827 224 D CB -0.254 40.551 40.800 0.008 0.000 0.966 224 D HN 0.150 nan 8.370 nan 0.000 0.456 225 D N 0.266 120.668 120.400 0.003 0.000 2.123 225 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 225 D C 2.295 178.601 176.300 0.011 0.000 0.992 225 D CA 0.467 54.466 54.000 -0.001 0.000 0.833 225 D CB -0.306 40.486 40.800 -0.014 0.000 0.954 225 D HN 0.252 nan 8.370 nan 0.000 0.455 226 L N 0.432 121.654 121.223 -0.002 0.000 2.141 226 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 226 L C 2.493 179.474 176.870 0.184 0.000 1.094 226 L CA 0.874 55.724 54.840 0.017 0.000 0.763 226 L CB -0.364 41.525 42.059 -0.284 0.000 0.908 226 L HN -0.016 nan 8.230 nan 0.000 0.437 227 A N 0.152 123.050 122.820 0.130 0.000 1.898 227 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 227 A C 2.330 179.977 177.584 0.105 0.000 1.181 227 A CA 1.336 53.462 52.037 0.148 0.000 0.620 227 A CB -0.273 18.782 19.000 0.093 0.000 0.819 227 A HN 0.259 nan 8.150 nan 0.000 0.442 228 K N -0.612 119.828 120.400 0.067 0.000 2.063 228 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 228 K C 1.979 178.610 176.600 0.052 0.000 1.048 228 K CA 1.429 57.743 56.287 0.045 0.000 0.928 228 K CB -0.401 32.114 32.500 0.024 0.000 0.713 228 K HN 0.519 nan 8.250 nan 0.000 0.442 229 L N 1.394 122.660 121.223 0.071 0.000 2.017 229 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 229 L C 2.572 179.495 176.870 0.088 0.000 1.073 229 L CA 1.545 56.429 54.840 0.073 0.000 0.745 229 L CB -0.195 41.920 42.059 0.094 0.000 0.894 229 L HN 0.233 nan 8.230 nan 0.000 0.432 230 E N -0.483 119.798 120.200 0.134 0.000 2.110 230 E HA -0.263 4.086 4.350 -0.000 0.000 0.193 230 E C 1.577 178.201 176.600 0.041 0.000 0.988 230 E CA 1.474 57.921 56.400 0.078 0.000 0.804 230 E CB -0.005 29.761 29.700 0.110 0.000 0.745 230 E HN 0.554 nan 8.360 nan 0.000 0.458 231 D N -0.097 120.332 120.400 0.048 0.000 2.117 231 D HA -0.115 4.524 4.640 -0.000 0.000 0.197 231 D C 1.852 178.161 176.300 0.015 0.000 0.987 231 D CA 1.295 55.309 54.000 0.024 0.000 0.829 231 D CB -0.590 40.223 40.800 0.022 0.000 0.961 231 D HN 0.372 nan 8.370 nan 0.000 0.460 232 G N 0.965 109.778 108.800 0.022 0.000 2.446 232 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 232 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 232 G C 1.902 176.810 174.900 0.014 0.000 1.168 232 G CA 0.992 46.104 45.100 0.019 0.000 0.771 232 G HN 0.239 nan 8.290 nan 0.000 0.551 233 V N 0.595 120.514 119.914 0.008 0.000 2.332 233 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 233 V C 2.783 178.869 176.094 -0.014 0.000 1.055 233 V CA 2.256 64.554 62.300 -0.004 0.000 1.038 233 V CB -0.492 31.322 31.823 -0.016 0.000 0.651 233 V HN 0.390 nan 8.190 nan 0.000 0.450 234 R N 0.325 120.815 120.500 -0.017 0.000 2.115 234 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 234 R C 1.776 178.061 176.300 -0.026 0.000 1.111 234 R CA 1.519 57.599 56.100 -0.033 0.000 0.976 234 R CB -0.101 30.184 30.300 -0.026 0.000 0.870 234 R HN 0.536 nan 8.270 nan 0.000 0.445 235 N N 0.242 118.941 118.700 -0.001 0.000 2.336 235 N HA -0.059 4.681 4.740 -0.000 0.000 0.189 235 N C 0.907 176.471 175.510 0.090 0.000 1.113 235 N CA 0.357 53.429 53.050 0.037 0.000 0.858 235 N CB 0.319 38.828 38.487 0.036 0.000 0.970 235 N HN 0.239 nan 8.380 nan 0.000 0.471 236 K N 1.367 121.794 120.400 0.045 0.000 2.097 236 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 236 K C 1.866 178.489 176.600 0.038 0.000 1.049 236 K CA 1.149 57.458 56.287 0.038 0.000 0.933 236 K CB 0.052 32.561 32.500 0.014 0.000 0.717 236 K HN 0.072 nan 8.250 nan 0.000 0.442 237 A N 0.433 123.276 122.820 0.037 0.000 1.883 237 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 237 A C 2.066 179.683 177.584 0.055 0.000 1.186 237 A CA 1.666 53.722 52.037 0.032 0.000 0.624 237 A CB -1.026 17.988 19.000 0.023 0.000 0.822 237 A HN 0.588 nan 8.150 nan 0.000 0.444 238 Y N 1.298 121.581 120.300 -0.028 0.000 2.128 238 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 238 Y C 1.885 177.775 175.900 -0.017 0.000 1.154 238 Y CA 2.252 60.340 58.100 -0.020 0.000 1.149 238 Y CB -0.209 38.238 38.460 -0.021 0.000 0.976 238 Y HN 0.376 nan 8.280 nan 0.000 0.505 239 D N 0.225 120.652 120.400 0.046 0.000 2.144 239 D HA -0.179 4.460 4.640 -0.000 0.000 0.199 239 D C 2.316 178.560 176.300 -0.093 0.000 0.984 239 D CA 1.753 55.725 54.000 -0.047 0.000 0.834 239 D CB -0.311 40.515 40.800 0.044 0.000 0.955 239 D HN 0.478 nan 8.370 nan 0.000 0.465 240 I N 0.658 121.189 120.570 -0.065 0.000 2.202 240 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 240 I C 2.426 178.486 176.117 -0.095 0.000 1.091 240 I CA 0.651 61.907 61.300 -0.074 0.000 1.368 240 I CB -0.107 37.851 38.000 -0.070 0.000 1.058 240 I HN -0.076 nan 8.210 nan 0.000 0.410 241 I N 1.026 121.532 120.570 -0.106 0.000 2.208 241 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 241 I C 2.103 178.124 176.117 -0.160 0.000 1.097 241 I CA 1.358 62.592 61.300 -0.111 0.000 1.363 241 I CB -0.556 37.382 38.000 -0.103 0.000 1.051 241 I HN 0.316 nan 8.210 nan 0.000 0.413 242 N N 0.705 119.248 118.700 -0.262 0.000 2.223 242 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 242 N C 1.803 177.234 175.510 -0.131 0.000 1.016 242 N CA 1.266 54.173 53.050 -0.238 0.000 0.863 242 N CB -0.238 38.064 38.487 -0.309 0.000 0.983 242 N HN 0.367 nan 8.380 nan 0.000 0.429 243 L N 0.046 121.207 121.223 -0.103 0.000 2.253 243 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 243 L C 1.653 178.495 176.870 -0.046 0.000 1.078 243 L CA 0.828 55.630 54.840 -0.063 0.000 0.805 243 L CB 0.046 42.073 42.059 -0.053 0.000 0.963 243 L HN 0.217 nan 8.230 nan 0.000 0.459 244 K N -1.539 118.832 120.400 -0.047 0.000 2.517 244 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 244 K C 1.011 177.606 176.600 -0.009 0.000 1.166 244 K CA 0.523 56.796 56.287 -0.023 0.000 1.030 244 K CB 1.231 33.717 32.500 -0.023 0.000 0.974 244 K HN 0.040 nan 8.250 nan 0.000 0.585 245 G N 0.392 109.177 108.800 -0.025 0.000 2.258 245 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.233 245 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.233 245 G C 0.185 175.094 174.900 0.017 0.000 1.006 245 G CA -0.091 45.004 45.100 -0.009 0.000 0.620 245 G HN 0.909 nan 8.290 nan 0.000 0.511 246 A N -1.689 121.158 122.820 0.045 0.000 2.608 246 A HA 0.875 5.195 4.320 -0.000 0.000 0.292 246 A C -0.565 177.050 177.584 0.051 0.000 1.066 246 A CA 0.825 52.926 52.037 0.106 0.000 0.676 246 A CB 1.327 20.459 19.000 0.220 0.000 1.277 246 A HN 1.611 nan 8.150 nan 0.000 0.413 247 T N 0.563 115.152 114.554 0.058 0.000 2.881 247 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 247 T C -0.467 174.227 174.700 -0.009 0.000 0.990 247 T CA 0.117 62.137 62.100 -0.132 0.000 0.976 247 T CB 0.106 68.930 68.868 -0.073 0.000 0.970 247 T HN 1.434 nan 8.240 nan 0.000 0.438 248 F N 2.404 122.266 119.950 -0.148 0.000 2.953 248 F HA 0.377 4.904 4.527 -0.000 0.000 0.382 248 F C 0.774 176.562 175.800 -0.021 0.000 0.965 248 F CA -0.596 57.340 58.000 -0.106 0.000 1.081 248 F CB -0.193 38.717 39.000 -0.149 0.000 1.132 248 F HN 0.422 nan 8.300 nan 0.000 0.567 249 Y N 2.432 122.617 120.300 -0.192 0.000 2.242 249 Y HA 0.175 4.725 4.550 -0.000 0.000 0.291 249 Y C 2.602 178.525 175.900 0.038 0.000 1.137 249 Y CA 1.225 59.318 58.100 -0.011 0.000 1.181 249 Y CB -1.126 37.271 38.460 -0.105 0.000 0.989 249 Y HN 0.242 nan 8.280 nan 0.000 0.527 250 G N -0.351 108.545 108.800 0.161 0.000 2.418 250 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 250 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 250 G C 1.668 176.642 174.900 0.124 0.000 1.158 250 G CA 1.101 46.270 45.100 0.115 0.000 0.771 250 G HN 0.395 nan 8.290 nan 0.000 0.545 251 I N 1.311 121.961 120.570 0.133 0.000 2.716 251 I HA 0.228 4.398 4.170 -0.000 0.000 0.259 251 I C 2.587 178.801 176.117 0.163 0.000 1.172 251 I CA 1.143 62.516 61.300 0.122 0.000 1.478 251 I CB -0.402 37.661 38.000 0.106 0.000 1.104 251 I HN 0.059 nan 8.210 nan 0.000 0.439 252 G N -0.314 108.631 108.800 0.242 0.000 2.421 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 252 G C 1.530 176.616 174.900 0.310 0.000 1.171 252 G CA 1.403 46.702 45.100 0.331 0.000 0.775 252 G HN 0.395 nan 8.290 nan 0.000 0.543 253 T N 1.788 116.477 114.554 0.225 0.000 2.708 253 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 253 T C 2.835 177.621 174.700 0.144 0.000 1.037 253 T CA 1.554 63.749 62.100 0.160 0.000 1.146 253 T CB -0.475 68.458 68.868 0.108 0.000 0.865 253 T HN 0.371 nan 8.240 nan 0.000 0.435 254 A N 1.261 124.152 122.820 0.119 0.000 1.940 254 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 254 A C 2.204 179.847 177.584 0.098 0.000 1.176 254 A CA 1.287 53.377 52.037 0.088 0.000 0.631 254 A CB -0.821 18.215 19.000 0.061 0.000 0.814 254 A HN 0.338 nan 8.150 nan 0.000 0.446 255 L N -0.986 120.303 121.223 0.110 0.000 2.093 255 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 255 L C 2.555 179.592 176.870 0.279 0.000 1.085 255 L CA 1.893 56.767 54.840 0.056 0.000 0.755 255 L CB -0.703 41.256 42.059 -0.168 0.000 0.904 255 L HN 0.530 nan 8.230 nan 0.000 0.435 256 M N -0.688 119.162 119.600 0.416 0.000 2.132 256 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 256 M C 2.393 178.809 176.300 0.193 0.000 1.065 256 M CA 1.617 57.125 55.300 0.345 0.000 1.122 256 M CB -0.522 32.194 32.600 0.194 0.000 1.365 256 M HN 0.170 nan 8.290 nan 0.000 0.411 257 R N 0.586 121.169 120.500 0.138 0.000 2.081 257 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 257 R C 2.008 178.366 176.300 0.096 0.000 1.131 257 R CA 1.841 57.998 56.100 0.095 0.000 0.960 257 R CB -0.857 29.487 30.300 0.073 0.000 0.856 257 R HN 0.548 nan 8.270 nan 0.000 0.436 258 I N 0.041 120.673 120.570 0.103 0.000 2.315 258 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 258 I C 1.968 178.152 176.117 0.112 0.000 1.117 258 I CA 1.324 62.681 61.300 0.094 0.000 1.404 258 I CB -0.217 37.829 38.000 0.077 0.000 1.071 258 I HN 0.141 nan 8.210 nan 0.000 0.419 259 S N 0.512 116.305 115.700 0.155 0.000 2.382 259 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 259 S C 1.998 176.677 174.600 0.132 0.000 1.027 259 S CA 1.272 59.579 58.200 0.178 0.000 0.991 259 S CB -0.225 63.152 63.200 0.296 0.000 0.823 259 S HN 0.365 nan 8.310 nan 0.000 0.469 260 K N 1.502 121.971 120.400 0.115 0.000 2.026 260 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 260 K C 2.280 178.920 176.600 0.067 0.000 1.048 260 K CA 1.231 57.565 56.287 0.078 0.000 0.929 260 K CB -0.390 32.148 32.500 0.065 0.000 0.713 260 K HN 0.299 nan 8.250 nan 0.000 0.439 261 A N 1.152 124.013 122.820 0.069 0.000 1.978 261 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 261 A C 2.039 179.659 177.584 0.060 0.000 1.170 261 A CA 1.494 53.567 52.037 0.060 0.000 0.636 261 A CB -0.527 18.511 19.000 0.062 0.000 0.810 261 A HN 0.361 nan 8.150 nan 0.000 0.448 262 I N -0.861 119.751 120.570 0.071 0.000 2.193 262 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 262 I C 2.232 178.385 176.117 0.059 0.000 1.084 262 I CA 1.062 62.403 61.300 0.068 0.000 1.365 262 I CB -0.262 37.789 38.000 0.085 0.000 1.064 262 I HN 0.244 nan 8.210 nan 0.000 0.410 263 L N 0.126 121.388 121.223 0.066 0.000 2.313 263 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 263 L C 1.655 178.550 176.870 0.042 0.000 1.119 263 L CA 0.575 55.449 54.840 0.056 0.000 0.809 263 L CB -0.252 41.846 42.059 0.066 0.000 0.933 263 L HN 0.163 nan 8.230 nan 0.000 0.449 264 R N 0.062 120.586 120.500 0.041 0.000 2.515 264 R HA 0.054 4.394 4.340 -0.000 0.000 0.294 264 R C -0.182 176.135 176.300 0.030 0.000 1.021 264 R CA -0.136 55.984 56.100 0.032 0.000 1.081 264 R CB -0.776 29.542 30.300 0.030 0.000 1.263 264 R HN 0.075 nan 8.270 nan 0.000 0.557 265 D N 2.236 122.655 120.400 0.032 0.000 2.781 265 D HA -0.196 4.443 4.640 -0.000 0.000 0.221 265 D C 0.327 176.643 176.300 0.027 0.000 1.224 265 D CA 0.776 54.793 54.000 0.028 0.000 0.625 265 D CB -0.320 40.493 40.800 0.022 0.000 0.987 265 D HN 0.420 nan 8.370 nan 0.000 0.402 266 E N 0.162 120.381 120.200 0.032 0.000 2.285 266 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 266 E C 0.697 177.315 176.600 0.029 0.000 0.997 266 E CA 0.306 56.724 56.400 0.030 0.000 0.845 266 E CB -0.027 29.693 29.700 0.034 0.000 0.782 266 E HN 0.363 nan 8.360 nan 0.000 0.491 267 N N 0.328 119.046 118.700 0.031 0.000 2.716 267 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 267 N C -0.948 174.582 175.510 0.034 0.000 1.033 267 N CA 0.884 53.952 53.050 0.030 0.000 0.727 267 N CB -1.309 37.192 38.487 0.023 0.000 0.950 267 N HN 0.278 nan 8.380 nan 0.000 0.541 268 A N -0.772 122.072 122.820 0.040 0.000 2.340 268 A HA 0.543 4.863 4.320 -0.000 0.000 0.268 268 A C 0.531 178.148 177.584 0.056 0.000 1.100 268 A CA -0.416 51.649 52.037 0.046 0.000 0.803 268 A CB 0.866 19.895 19.000 0.048 0.000 1.043 268 A HN 0.114 nan 8.150 nan 0.000 0.488 269 V N 3.743 123.696 119.914 0.066 0.000 2.408 269 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 269 V C 0.056 176.222 176.094 0.120 0.000 1.047 269 V CA 0.382 62.735 62.300 0.088 0.000 0.937 269 V CB -0.121 31.761 31.823 0.099 0.000 0.999 269 V HN 0.669 nan 8.190 nan 0.000 0.472 270 L N 6.791 128.090 121.223 0.126 0.000 2.354 270 L HA 0.556 4.895 4.340 -0.000 0.000 0.264 270 L C -2.555 174.437 176.870 0.203 0.000 1.008 270 L CA -2.223 52.703 54.840 0.144 0.000 0.819 270 L CB 2.951 45.068 42.059 0.096 0.000 1.339 270 L HN 0.366 nan 8.230 nan 0.000 0.420 271 P HA 0.089 nan 4.420 nan 0.000 0.269 271 P C -0.726 176.644 177.300 0.118 0.000 1.263 271 P CA -0.018 63.236 63.100 0.257 0.000 0.813 271 P CB 0.452 32.289 31.700 0.228 0.000 0.868 272 V N 1.418 121.384 119.914 0.086 0.000 3.145 272 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 272 V C 0.030 176.157 176.094 0.055 0.000 1.238 272 V CA -1.231 61.107 62.300 0.063 0.000 1.066 272 V CB 1.557 33.426 31.823 0.077 0.000 1.144 272 V HN 0.426 nan 8.190 nan 0.000 0.465 273 G N -0.301 108.548 108.800 0.082 0.000 2.335 273 G HA2 0.820 4.780 3.960 -0.000 0.000 0.316 273 G HA3 0.820 4.780 3.960 -0.000 0.000 0.316 273 G C -0.469 174.579 174.900 0.247 0.000 1.129 273 G CA -0.006 45.175 45.100 0.136 0.000 0.899 273 G HN 1.577 nan 8.290 nan 0.000 0.448 274 A N 2.152 125.031 122.820 0.098 0.000 2.469 274 A HA 0.677 4.997 4.320 -0.000 0.000 0.299 274 A C -1.303 175.929 177.584 -0.588 0.000 1.098 274 A CA -0.846 51.119 52.037 -0.120 0.000 0.737 274 A CB 1.143 20.105 19.000 -0.064 0.000 1.312 274 A HN 0.799 nan 8.150 nan 0.000 0.414 275 Y N 2.483 122.091 120.300 -1.152 0.000 2.605 275 Y HA 0.268 4.818 4.550 -0.000 0.000 0.336 275 Y C 0.342 175.964 175.900 -0.464 0.000 1.111 275 Y CA 0.052 57.509 58.100 -1.072 0.000 1.422 275 Y CB 0.399 38.182 38.460 -1.129 0.000 1.193 275 Y HN 0.497 nan 8.280 nan 0.000 0.526 276 M N 6.107 125.399 119.600 -0.512 0.000 2.184 276 M HA 0.055 4.534 4.480 -0.000 0.000 0.351 276 M C -0.349 175.888 176.300 -0.105 0.000 1.395 276 M CA 0.394 55.566 55.300 -0.214 0.000 1.117 276 M CB 0.518 33.017 32.600 -0.168 0.000 1.708 276 M HN 0.651 nan 8.290 nan 0.000 0.468 277 D N 2.134 122.548 120.400 0.024 0.000 3.010 277 D HA 0.413 5.053 4.640 -0.000 0.000 0.347 277 D C 1.072 177.384 176.300 0.020 0.000 1.340 277 D CA 0.319 54.361 54.000 0.070 0.000 0.858 277 D CB 0.690 41.542 40.800 0.087 0.000 1.111 277 D HN 0.986 nan 8.370 nan 0.000 0.482 278 G N 1.061 109.865 108.800 0.005 0.000 2.339 278 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.209 278 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.209 278 G C 0.459 175.345 174.900 -0.025 0.000 1.015 278 G CA -0.586 44.510 45.100 -0.007 0.000 0.635 278 G HN 0.344 nan 8.290 nan 0.000 0.499 279 Q N -0.353 119.423 119.800 -0.040 0.000 2.349 279 Q HA 0.482 4.822 4.340 -0.000 0.000 0.287 279 Q C 0.696 176.695 176.000 -0.001 0.000 1.044 279 Q CA 0.635 56.358 55.803 -0.133 0.000 0.918 279 Q CB -0.123 28.523 28.738 -0.153 0.000 1.242 279 Q HN 0.686 nan 8.270 nan 0.000 0.405 280 Y N -0.227 120.055 120.300 -0.030 0.000 4.705 280 Y HA -0.311 4.239 4.550 -0.000 0.000 0.226 280 Y C 1.210 177.100 175.900 -0.017 0.000 1.039 280 Y CA 1.163 59.253 58.100 -0.018 0.000 1.968 280 Y CB -1.918 36.533 38.460 -0.014 0.000 1.614 280 Y HN 0.981 nan 8.280 nan 0.000 0.619 281 G N -0.407 108.437 108.800 0.074 0.000 2.147 281 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 281 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 281 G C -0.144 174.782 174.900 0.043 0.000 1.005 281 G CA 0.198 45.325 45.100 0.044 0.000 0.713 281 G HN 0.497 nan 8.290 nan 0.000 0.515 282 L N -0.345 120.910 121.223 0.053 0.000 2.330 282 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 282 L C 0.015 176.873 176.870 -0.020 0.000 1.013 282 L CA -1.192 53.657 54.840 0.015 0.000 0.816 282 L CB 1.811 43.880 42.059 0.017 0.000 1.287 282 L HN 0.075 nan 8.230 nan 0.000 0.435 283 N N 0.514 119.182 118.700 -0.054 0.000 2.331 283 N HA 0.154 4.893 4.740 -0.000 0.000 0.280 283 N C -1.415 174.015 175.510 -0.135 0.000 1.155 283 N CA -0.546 52.463 53.050 -0.069 0.000 0.822 283 N CB 2.340 40.827 38.487 0.001 0.000 1.619 283 N HN 0.619 nan 8.380 nan 0.000 0.476 284 D N 0.683 120.945 120.400 -0.231 0.000 2.737 284 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 284 D C 0.021 176.194 176.300 -0.212 0.000 1.155 284 D CA 1.092 54.961 54.000 -0.218 0.000 0.667 284 D CB -1.288 39.608 40.800 0.160 0.000 1.060 284 D HN 0.534 nan 8.370 nan 0.000 0.427 285 I N -4.612 115.711 120.570 -0.412 0.000 2.969 285 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 285 I C -0.626 175.347 176.117 -0.239 0.000 1.149 285 I CA -1.407 59.761 61.300 -0.219 0.000 1.008 285 I CB 1.616 39.514 38.000 -0.169 0.000 1.232 285 I HN -0.330 nan 8.210 nan 0.000 0.435 286 Y N 3.959 124.217 120.300 -0.070 0.000 2.313 286 Y HA 0.733 5.283 4.550 -0.000 0.000 0.332 286 Y C -0.030 175.827 175.900 -0.072 0.000 1.071 286 Y CA -0.188 57.873 58.100 -0.066 0.000 1.169 286 Y CB 1.477 39.951 38.460 0.023 0.000 1.192 286 Y HN 0.482 nan 8.280 nan 0.000 0.487 287 I N 0.665 121.244 120.570 0.015 0.000 3.195 287 I HA 0.606 4.776 4.170 -0.000 0.000 0.313 287 I C -0.107 175.988 176.117 -0.036 0.000 1.237 287 I CA -1.108 60.182 61.300 -0.016 0.000 0.963 287 I CB 2.052 40.004 38.000 -0.081 0.000 1.278 287 I HN 0.670 nan 8.210 nan 0.000 0.460 288 G N 2.009 110.771 108.800 -0.064 0.000 2.365 288 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 288 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 288 G C -0.767 174.063 174.900 -0.116 0.000 1.288 288 G CA 0.253 45.314 45.100 -0.065 0.000 0.887 288 G HN 0.613 nan 8.290 nan 0.000 0.524 289 T N 2.441 116.962 114.554 -0.055 0.000 2.894 289 T HA 0.519 4.869 4.350 -0.000 0.000 0.309 289 T C -3.042 171.611 174.700 -0.078 0.000 1.208 289 T CA -1.362 60.707 62.100 -0.053 0.000 1.016 289 T CB 2.372 71.272 68.868 0.053 0.000 1.192 289 T HN 0.230 nan 8.240 nan 0.000 0.491 290 P HA 0.445 nan 4.420 nan 0.000 0.264 290 P C -1.100 176.176 177.300 -0.041 0.000 1.183 290 P CA 0.064 63.045 63.100 -0.197 0.000 0.763 290 P CB 0.246 31.705 31.700 -0.400 0.000 0.807 291 A N 3.410 126.242 122.820 0.020 0.000 2.606 291 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 291 A C -1.119 176.489 177.584 0.040 0.000 1.082 291 A CA -0.679 51.373 52.037 0.024 0.000 0.685 291 A CB 0.963 19.983 19.000 0.032 0.000 1.284 291 A HN 0.399 nan 8.150 nan 0.000 0.408 292 I N 2.172 122.761 120.570 0.031 0.000 2.325 292 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 292 I C -0.723 175.418 176.117 0.039 0.000 1.019 292 I CA -0.373 60.948 61.300 0.035 0.000 1.302 292 I CB 0.865 38.879 38.000 0.023 0.000 1.401 292 I HN 0.338 nan 8.210 nan 0.000 0.485 293 I N 5.641 126.240 120.570 0.048 0.000 2.378 293 I HA 0.609 4.778 4.170 -0.000 0.000 0.291 293 I C 0.566 176.711 176.117 0.047 0.000 0.992 293 I CA -0.098 61.233 61.300 0.052 0.000 1.154 293 I CB 1.022 39.060 38.000 0.064 0.000 1.315 293 I HN 0.667 nan 8.210 nan 0.000 0.448 294 G N 3.103 111.929 108.800 0.044 0.000 2.911 294 G HA2 0.479 4.438 3.960 -0.000 0.000 0.299 294 G HA3 0.479 4.438 3.960 -0.000 0.000 0.299 294 G C 0.613 175.535 174.900 0.037 0.000 1.283 294 G CA -0.017 45.105 45.100 0.037 0.000 0.805 294 G HN 0.600 nan 8.290 nan 0.000 0.548 295 G N -0.944 107.874 108.800 0.029 0.000 2.509 295 G HA2 0.057 4.016 3.960 -0.000 0.000 0.218 295 G HA3 0.057 4.016 3.960 -0.000 0.000 0.218 295 G C 1.444 176.355 174.900 0.018 0.000 1.124 295 G CA 2.202 47.318 45.100 0.026 0.000 0.776 295 G HN 1.134 nan 8.290 nan 0.000 0.547 296 T N -2.913 111.650 114.554 0.014 0.000 3.086 296 T HA 0.498 4.848 4.350 -0.000 0.000 0.250 296 T C 1.273 175.985 174.700 0.020 0.000 1.074 296 T CA 0.835 62.937 62.100 0.003 0.000 0.988 296 T CB 0.566 69.430 68.868 -0.005 0.000 0.988 296 T HN 1.272 nan 8.240 nan 0.000 0.530 297 G N 1.534 110.358 108.800 0.040 0.000 2.460 297 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.207 297 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.207 297 G C -0.934 174.002 174.900 0.061 0.000 1.170 297 G CA -0.512 44.627 45.100 0.065 0.000 1.151 297 G HN 0.678 nan 8.290 nan 0.000 0.575 298 L N 1.218 122.482 121.223 0.068 0.000 2.361 298 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 298 L C 1.590 178.478 176.870 0.030 0.000 1.113 298 L CA -0.330 54.542 54.840 0.053 0.000 0.849 298 L CB 0.665 42.759 42.059 0.058 0.000 1.155 298 L HN 0.563 nan 8.230 nan 0.000 0.452 299 K N 3.418 123.832 120.400 0.024 0.000 2.067 299 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 299 K C -0.149 176.453 176.600 0.003 0.000 1.048 299 K CA 0.933 57.228 56.287 0.012 0.000 0.954 299 K CB -0.008 32.500 32.500 0.014 0.000 0.737 299 K HN 0.836 nan 8.250 nan 0.000 0.444 300 Q N -0.623 119.179 119.800 0.003 0.000 2.479 300 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 300 Q C -1.095 174.900 176.000 -0.008 0.000 0.989 300 Q CA -0.528 55.270 55.803 -0.008 0.000 0.864 300 Q CB 0.952 29.683 28.738 -0.013 0.000 1.444 300 Q HN -0.074 nan 8.270 nan 0.000 0.388 301 I N 2.229 122.788 120.570 -0.018 0.000 2.529 301 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 301 I C -0.259 175.837 176.117 -0.036 0.000 1.082 301 I CA -0.468 60.821 61.300 -0.018 0.000 1.406 301 I CB 0.694 38.682 38.000 -0.020 0.000 1.405 301 I HN 0.503 nan 8.210 nan 0.000 0.548 302 I N 5.844 126.391 120.570 -0.038 0.000 2.382 302 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 302 I C 0.148 176.211 176.117 -0.090 0.000 1.002 302 I CA -0.487 60.773 61.300 -0.066 0.000 1.135 302 I CB 1.483 39.450 38.000 -0.054 0.000 1.288 302 I HN 0.577 nan 8.210 nan 0.000 0.448 303 E N 5.483 125.576 120.200 -0.178 0.000 2.029 303 E HA 0.083 4.433 4.350 -0.000 0.000 0.276 303 E C -0.118 176.364 176.600 -0.196 0.000 1.163 303 E CA -0.181 56.000 56.400 -0.364 0.000 0.909 303 E CB 0.711 30.075 29.700 -0.561 0.000 1.046 303 E HN 0.544 nan 8.360 nan 0.000 0.406 304 S N 5.762 121.455 115.700 -0.012 0.000 2.546 304 S HA 0.050 4.520 4.470 -0.000 0.000 0.290 304 S C -1.899 172.734 174.600 0.055 0.000 1.262 304 S CA -1.214 57.000 58.200 0.024 0.000 1.083 304 S CB 0.520 63.748 63.200 0.046 0.000 0.859 304 S HN 0.466 nan 8.310 nan 0.000 0.495 305 P HA 0.113 nan 4.420 nan 0.000 0.235 305 P C -0.356 176.988 177.300 0.073 0.000 1.765 305 P CA -0.111 63.002 63.100 0.022 0.000 1.034 305 P CB -0.349 31.354 31.700 0.005 0.000 1.984 306 L N 1.106 122.405 121.223 0.127 0.000 2.506 306 L HA 0.019 4.359 4.340 -0.000 0.000 0.281 306 L C 1.644 178.577 176.870 0.104 0.000 1.228 306 L CA -0.032 54.901 54.840 0.155 0.000 0.850 306 L CB -0.040 42.155 42.059 0.227 0.000 1.110 306 L HN 0.299 nan 8.230 nan 0.000 0.496 307 S N 1.915 117.673 115.700 0.097 0.000 2.580 307 S HA 0.130 4.600 4.470 -0.000 0.000 0.266 307 S C 1.184 175.807 174.600 0.038 0.000 1.354 307 S CA -0.158 58.078 58.200 0.060 0.000 1.008 307 S CB 1.203 64.438 63.200 0.059 0.000 0.898 307 S HN 0.707 nan 8.310 nan 0.000 0.555 308 A N 1.299 124.130 122.820 0.019 0.000 1.908 308 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 308 A C 1.806 179.377 177.584 -0.021 0.000 1.181 308 A CA 1.899 53.939 52.037 0.004 0.000 0.627 308 A CB -1.229 17.770 19.000 -0.000 0.000 0.818 308 A HN 0.891 nan 8.150 nan 0.000 0.445 309 D N -0.271 120.110 120.400 -0.032 0.000 2.104 309 D HA -0.138 4.501 4.640 -0.000 0.000 0.194 309 D C 1.949 178.151 176.300 -0.164 0.000 0.994 309 D CA 1.583 55.536 54.000 -0.077 0.000 0.830 309 D CB -0.450 40.316 40.800 -0.058 0.000 0.959 309 D HN 0.653 nan 8.370 nan 0.000 0.452 310 E N -0.236 119.878 120.200 -0.142 0.000 2.110 310 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 310 E C 2.033 178.534 176.600 -0.165 0.000 0.988 310 E CA 0.311 56.556 56.400 -0.260 0.000 0.804 310 E CB -0.076 29.665 29.700 0.068 0.000 0.745 310 E HN 0.107 nan 8.360 nan 0.000 0.458 311 L N 1.507 122.724 121.223 -0.011 0.000 2.141 311 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 311 L C 2.106 178.968 176.870 -0.013 0.000 1.094 311 L CA 1.683 56.555 54.840 0.053 0.000 0.763 311 L CB -0.181 41.927 42.059 0.081 0.000 0.908 311 L HN -0.090 nan 8.230 nan 0.000 0.437 312 K N -0.150 120.209 120.400 -0.069 0.000 2.026 312 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 312 K C 2.092 178.622 176.600 -0.117 0.000 1.048 312 K CA 1.630 57.873 56.287 -0.075 0.000 0.929 312 K CB -0.027 32.425 32.500 -0.080 0.000 0.713 312 K HN 0.365 nan 8.250 nan 0.000 0.439 313 K N 0.358 120.606 120.400 -0.252 0.000 2.044 313 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 313 K C 2.188 178.729 176.600 -0.099 0.000 1.049 313 K CA 2.042 58.134 56.287 -0.326 0.000 0.927 313 K CB -0.265 31.700 32.500 -0.891 0.000 0.713 313 K HN 0.143 nan 8.250 nan 0.000 0.443 314 M N 1.602 121.203 119.600 0.002 0.000 2.086 314 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 314 M C 1.939 178.269 176.300 0.051 0.000 1.067 314 M CA 1.760 57.163 55.300 0.171 0.000 1.116 314 M CB -0.066 32.636 32.600 0.170 0.000 1.348 314 M HN 0.067 nan 8.290 nan 0.000 0.407 315 Q N -0.239 119.575 119.800 0.024 0.000 2.123 315 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 315 Q C 1.670 177.670 176.000 -0.001 0.000 0.966 315 Q CA 1.474 57.285 55.803 0.013 0.000 0.845 315 Q CB -0.197 28.551 28.738 0.016 0.000 0.907 315 Q HN 0.568 nan 8.270 nan 0.000 0.439 316 D N 0.071 120.465 120.400 -0.010 0.000 2.084 316 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 316 D C 1.944 178.243 176.300 -0.003 0.000 0.990 316 D CA 1.111 55.103 54.000 -0.013 0.000 0.826 316 D CB -0.420 40.365 40.800 -0.026 0.000 0.971 316 D HN 0.011 nan 8.370 nan 0.000 0.453 317 S N 0.048 115.757 115.700 0.015 0.000 2.359 317 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 317 S C 2.050 176.653 174.600 0.005 0.000 1.039 317 S CA 1.839 60.056 58.200 0.027 0.000 1.042 317 S CB -0.329 62.916 63.200 0.076 0.000 0.915 317 S HN 0.288 nan 8.310 nan 0.000 0.439 318 A N 1.166 123.985 122.820 -0.003 0.000 1.940 318 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 318 A C 2.420 179.986 177.584 -0.030 0.000 1.176 318 A CA 2.013 54.035 52.037 -0.025 0.000 0.631 318 A CB -1.295 17.686 19.000 -0.032 0.000 0.814 318 A HN 0.741 nan 8.150 nan 0.000 0.446 319 A N -0.718 122.089 122.820 -0.021 0.000 1.902 319 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 319 A C 2.484 180.053 177.584 -0.025 0.000 1.181 319 A CA 2.567 54.590 52.037 -0.024 0.000 0.623 319 A CB -1.279 17.711 19.000 -0.017 0.000 0.818 319 A HN 0.746 nan 8.150 nan 0.000 0.443 320 T N -1.174 113.368 114.554 -0.019 0.000 2.857 320 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 320 T C 1.853 176.538 174.700 -0.025 0.000 1.048 320 T CA 1.483 63.571 62.100 -0.019 0.000 1.139 320 T CB -0.531 68.329 68.868 -0.013 0.000 0.874 320 T HN 0.485 nan 8.240 nan 0.000 0.455 321 L N 1.072 122.279 121.223 -0.026 0.000 2.043 321 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 321 L C 2.442 179.277 176.870 -0.058 0.000 1.075 321 L CA 2.297 57.117 54.840 -0.034 0.000 0.752 321 L CB -0.990 41.051 42.059 -0.030 0.000 0.891 321 L HN 0.281 nan 8.230 nan 0.000 0.432 322 K N -0.519 119.840 120.400 -0.069 0.000 2.097 322 K HA -0.203 4.116 4.320 -0.000 0.000 0.206 322 K C 2.296 178.848 176.600 -0.080 0.000 1.049 322 K CA 1.189 57.417 56.287 -0.098 0.000 0.933 322 K CB -0.161 32.287 32.500 -0.088 0.000 0.717 322 K HN 0.318 nan 8.250 nan 0.000 0.442 323 K N 0.764 121.133 120.400 -0.052 0.000 1.978 323 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 323 K C 1.918 178.496 176.600 -0.036 0.000 1.049 323 K CA 1.826 58.090 56.287 -0.037 0.000 0.939 323 K CB -0.462 32.023 32.500 -0.026 0.000 0.721 323 K HN 0.038 nan 8.250 nan 0.000 0.441 324 V N 2.635 122.529 119.914 -0.033 0.000 2.380 324 V HA -0.270 3.849 4.120 -0.000 0.000 0.251 324 V C 2.556 178.629 176.094 -0.035 0.000 1.063 324 V CA 1.600 63.885 62.300 -0.026 0.000 1.055 324 V CB -0.468 31.343 31.823 -0.020 0.000 0.657 324 V HN 0.370 nan 8.190 nan 0.000 0.455 325 L N 0.188 121.373 121.223 -0.064 0.000 1.994 325 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 325 L C 2.496 179.320 176.870 -0.078 0.000 1.071 325 L CA 2.011 56.794 54.840 -0.096 0.000 0.745 325 L CB -0.472 41.471 42.059 -0.194 0.000 0.892 325 L HN 0.439 nan 8.230 nan 0.000 0.431 326 N N -0.034 118.620 118.700 -0.078 0.000 2.270 326 N HA -0.162 4.578 4.740 -0.000 0.000 0.181 326 N C 1.337 176.838 175.510 -0.013 0.000 1.016 326 N CA 1.202 54.226 53.050 -0.044 0.000 0.870 326 N CB -0.283 38.177 38.487 -0.044 0.000 0.979 326 N HN 0.377 nan 8.380 nan 0.000 0.431 327 D N 0.672 121.064 120.400 -0.013 0.000 2.092 327 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 327 D C 1.993 178.298 176.300 0.009 0.000 0.994 327 D CA 1.349 55.348 54.000 -0.002 0.000 0.828 327 D CB -0.745 40.052 40.800 -0.004 0.000 0.963 327 D HN 0.291 nan 8.370 nan 0.000 0.450 328 G N 0.593 109.398 108.800 0.008 0.000 2.446 328 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 328 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 328 G C 1.559 176.487 174.900 0.046 0.000 1.168 328 G CA 0.345 45.459 45.100 0.024 0.000 0.771 328 G HN 0.170 nan 8.290 nan 0.000 0.551 329 L N 1.193 122.446 121.223 0.050 0.000 2.141 329 L HA 0.189 4.529 4.340 -0.000 0.000 0.209 329 L C 3.146 180.059 176.870 0.072 0.000 1.094 329 L CA 1.387 56.281 54.840 0.090 0.000 0.763 329 L CB -0.787 41.328 42.059 0.094 0.000 0.908 329 L HN 0.289 nan 8.230 nan 0.000 0.437 330 A N -0.925 121.922 122.820 0.044 0.000 1.898 330 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 330 A C 2.281 179.882 177.584 0.029 0.000 1.181 330 A CA 1.602 53.659 52.037 0.034 0.000 0.620 330 A CB -0.441 18.573 19.000 0.022 0.000 0.819 330 A HN 0.385 nan 8.150 nan 0.000 0.442 331 E N 0.102 120.318 120.200 0.027 0.000 2.107 331 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 331 E C 1.788 178.401 176.600 0.022 0.000 0.982 331 E CA 0.688 57.100 56.400 0.020 0.000 0.809 331 E CB -0.434 29.276 29.700 0.018 0.000 0.756 331 E HN 0.432 nan 8.360 nan 0.000 0.459 332 L N 0.537 121.781 121.223 0.036 0.000 2.191 332 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 332 L C 1.332 178.208 176.870 0.010 0.000 1.103 332 L CA 1.778 56.635 54.840 0.029 0.000 0.769 332 L CB -0.287 41.814 42.059 0.070 0.000 0.908 332 L HN 0.215 nan 8.230 nan 0.000 0.438 333 E N -0.525 119.689 120.200 0.022 0.000 2.481 333 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 333 E C 0.635 177.237 176.600 0.004 0.000 1.047 333 E CA -0.164 56.243 56.400 0.011 0.000 0.867 333 E CB 0.026 29.741 29.700 0.024 0.000 0.858 333 E HN 0.397 nan 8.360 nan 0.000 0.513 334 N N 1.820 120.523 118.700 0.005 0.000 2.482 334 N HA -0.007 4.733 4.740 -0.000 0.000 0.242 334 N C -0.474 175.033 175.510 -0.004 0.000 1.100 334 N CA -0.223 52.828 53.050 0.002 0.000 0.946 334 N CB 0.193 38.684 38.487 0.005 0.000 1.227 334 N HN -0.152 nan 8.380 nan 0.000 0.508 335 K N 0.000 120.396 120.400 -0.007 0.000 2.780 335 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 335 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 335 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543