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 1pkl_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADXXXXXXAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 Q N 0.517 120.343 119.800 0.044 0.000 2.187 2 Q HA 0.233 4.573 4.340 -0.000 0.000 0.199 2 Q C 1.975 178.016 176.000 0.070 0.000 0.957 2 Q CA 1.613 57.453 55.803 0.061 0.000 0.857 2 Q CB -0.548 28.193 28.738 0.006 0.000 0.929 2 Q HN 0.606 nan 8.270 nan 0.000 0.453 3 L N 0.485 121.727 121.223 0.033 0.000 1.955 3 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 3 L C 2.121 179.015 176.870 0.040 0.000 1.072 3 L CA 2.671 57.523 54.840 0.020 0.000 0.755 3 L CB -1.400 40.664 42.059 0.007 0.000 0.888 3 L HN 0.210 nan 8.230 nan 0.000 0.432 4 A N -1.530 121.322 122.820 0.052 0.000 1.948 4 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 4 A C 2.309 179.941 177.584 0.081 0.000 1.177 4 A CA 2.033 54.103 52.037 0.055 0.000 0.636 4 A CB -1.223 17.810 19.000 0.055 0.000 0.815 4 A HN 0.819 nan 8.150 nan 0.000 0.449 5 H N 0.409 119.492 119.070 0.021 0.000 2.353 5 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 5 H C 1.914 177.255 175.328 0.021 0.000 1.090 5 H CA 1.916 57.984 56.048 0.032 0.000 1.327 5 H CB -0.093 29.703 29.762 0.057 0.000 1.383 5 H HN 0.427 nan 8.280 nan 0.000 0.508 6 N N 0.335 119.051 118.700 0.028 0.000 2.205 6 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 6 N C 1.952 177.422 175.510 -0.067 0.000 1.015 6 N CA 1.176 54.203 53.050 -0.039 0.000 0.862 6 N CB -0.276 38.201 38.487 -0.016 0.000 0.986 6 N HN 0.430 nan 8.380 nan 0.000 0.429 7 L N 0.376 121.572 121.223 -0.045 0.000 2.131 7 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 7 L C 2.169 179.007 176.870 -0.053 0.000 1.092 7 L CA 1.475 56.294 54.840 -0.036 0.000 0.759 7 L CB -0.901 41.148 42.059 -0.016 0.000 0.903 7 L HN 0.300 nan 8.230 nan 0.000 0.435 8 T N -2.892 111.603 114.554 -0.098 0.000 3.081 8 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 8 T C 0.813 175.440 174.700 -0.120 0.000 1.113 8 T CA -0.164 61.875 62.100 -0.102 0.000 1.082 8 T CB -0.192 68.607 68.868 -0.115 0.000 0.939 8 T HN 0.041 nan 8.240 nan 0.000 0.506 9 L N 1.462 122.593 121.223 -0.153 0.000 2.466 9 L HA 0.570 4.910 4.340 -0.000 0.000 0.257 9 L C 0.409 177.243 176.870 -0.059 0.000 1.189 9 L CA -0.594 54.175 54.840 -0.118 0.000 0.813 9 L CB 1.017 43.005 42.059 -0.119 0.000 1.118 9 L HN 0.195 nan 8.230 nan 0.000 0.471 10 S N -0.191 115.477 115.700 -0.052 0.000 2.562 10 S HA 0.333 4.803 4.470 -0.000 0.000 0.274 10 S C 0.251 174.767 174.600 -0.140 0.000 1.160 10 S CA -0.782 57.384 58.200 -0.057 0.000 0.933 10 S CB 1.190 64.415 63.200 0.042 0.000 1.100 10 S HN 0.545 nan 8.310 nan 0.000 0.468 11 I N 1.163 121.524 120.570 -0.349 0.000 3.291 11 I HA 0.227 4.397 4.170 -0.000 0.000 0.279 11 I C 0.664 176.465 176.117 -0.527 0.000 1.294 11 I CA 0.782 61.812 61.300 -0.449 0.000 1.428 11 I CB -0.368 37.304 38.000 -0.546 0.000 1.070 11 I HN 0.451 nan 8.210 nan 0.000 0.478 12 F N 1.063 121.021 119.950 0.013 0.000 2.698 12 F HA 0.208 4.735 4.527 -0.000 0.000 0.295 12 F C 1.188 176.994 175.800 0.011 0.000 1.124 12 F CA -0.425 57.580 58.000 0.010 0.000 1.426 12 F CB -0.619 38.385 39.000 0.007 0.000 1.120 12 F HN 0.016 nan 8.300 nan 0.000 0.583 13 D N 2.213 122.677 120.400 0.107 0.000 2.361 13 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 13 D C -1.960 174.373 176.300 0.055 0.000 1.200 13 D CA -0.804 53.242 54.000 0.077 0.000 0.915 13 D CB 0.020 40.848 40.800 0.048 0.000 1.170 13 D HN 0.019 nan 8.370 nan 0.000 0.444 14 P HA 0.086 nan 4.420 nan 0.000 0.280 14 P C -0.408 176.916 177.300 0.040 0.000 1.244 14 P CA -0.527 62.598 63.100 0.043 0.000 0.784 14 P CB 0.905 32.631 31.700 0.042 0.000 0.913 15 V N 0.271 120.205 119.914 0.034 0.000 2.555 15 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 15 V C 0.542 176.669 176.094 0.055 0.000 1.044 15 V CA -0.985 61.338 62.300 0.039 0.000 1.026 15 V CB -0.100 31.738 31.823 0.024 0.000 0.981 15 V HN 0.682 nan 8.190 nan 0.000 0.480 16 A N 3.751 126.614 122.820 0.072 0.000 2.476 16 A HA 0.245 4.565 4.320 -0.000 0.000 0.275 16 A C 0.700 178.357 177.584 0.122 0.000 1.133 16 A CA -0.136 51.958 52.037 0.095 0.000 0.797 16 A CB -0.858 18.204 19.000 0.103 0.000 1.081 16 A HN 1.017 nan 8.150 nan 0.000 0.510 17 N N 2.137 120.909 118.700 0.120 0.000 2.598 17 N HA 0.130 4.870 4.740 -0.000 0.000 0.300 17 N C -1.242 174.416 175.510 0.246 0.000 1.224 17 N CA 0.882 54.010 53.050 0.131 0.000 1.125 17 N CB -0.724 37.821 38.487 0.097 0.000 1.468 17 N HN 0.557 nan 8.380 nan 0.000 0.504 18 Y N 1.125 121.460 120.300 0.058 0.000 2.357 18 Y HA 0.287 4.837 4.550 -0.000 0.000 0.319 18 Y C -1.454 174.459 175.900 0.021 0.000 1.225 18 Y CA -1.106 57.030 58.100 0.060 0.000 1.095 18 Y CB 0.917 39.396 38.460 0.033 0.000 1.302 18 Y HN 0.283 nan 8.280 nan 0.000 0.429 19 R N 4.513 124.551 120.500 -0.770 0.000 2.439 19 R HA 0.773 5.113 4.340 -0.000 0.000 0.310 19 R C -0.356 175.464 176.300 -0.800 0.000 0.955 19 R CA 0.363 56.109 56.100 -0.590 0.000 0.853 19 R CB 1.549 31.685 30.300 -0.273 0.000 1.171 19 R HN 0.862 nan 8.270 nan 0.000 0.449 20 A N 4.092 126.567 122.820 -0.576 0.000 1.903 20 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 20 A C 0.925 178.398 177.584 -0.184 0.000 1.185 20 A CA 0.890 52.730 52.037 -0.329 0.000 0.628 20 A CB -0.197 18.712 19.000 -0.151 0.000 0.830 20 A HN 0.762 nan 8.150 nan 0.000 0.446 21 A N 0.438 123.156 122.820 -0.170 0.000 2.425 21 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 21 A C 0.257 177.786 177.584 -0.091 0.000 1.077 21 A CA -0.152 51.814 52.037 -0.118 0.000 0.781 21 A CB 0.160 19.088 19.000 -0.119 0.000 1.020 21 A HN 0.374 nan 8.150 nan 0.000 0.494 22 R N 0.412 120.878 120.500 -0.058 0.000 2.732 22 R HA 0.620 4.960 4.340 -0.000 0.000 0.278 22 R C -1.037 175.252 176.300 -0.018 0.000 0.976 22 R CA -0.577 55.505 56.100 -0.030 0.000 0.963 22 R CB 1.239 31.533 30.300 -0.009 0.000 1.150 22 R HN 0.679 nan 8.270 nan 0.000 0.478 23 I N 3.257 123.825 120.570 -0.003 0.000 2.378 23 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 23 I C 0.074 176.209 176.117 0.030 0.000 0.992 23 I CA -0.613 60.692 61.300 0.008 0.000 1.154 23 I CB 1.526 39.531 38.000 0.008 0.000 1.315 23 I HN 0.283 nan 8.210 nan 0.000 0.448 24 I N 5.490 126.086 120.570 0.043 0.000 2.354 24 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 24 I C -0.667 175.493 176.117 0.072 0.000 0.989 24 I CA -0.407 60.941 61.300 0.079 0.000 1.188 24 I CB 1.456 39.533 38.000 0.129 0.000 1.342 24 I HN 0.529 nan 8.210 nan 0.000 0.457 25 C N 3.783 123.125 119.300 0.070 0.000 2.379 25 C HA 0.441 4.901 4.460 -0.000 0.000 0.323 25 C C 0.562 175.597 174.990 0.074 0.000 1.262 25 C CA -0.610 58.445 59.018 0.062 0.000 1.581 25 C CB 1.231 29.000 27.740 0.048 0.000 2.221 25 C HN 0.666 nan 8.230 nan 0.000 0.497 26 T N 4.957 119.558 114.554 0.079 0.000 2.761 26 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 26 T C 0.365 175.119 174.700 0.090 0.000 0.934 26 T CA -0.109 62.047 62.100 0.095 0.000 1.091 26 T CB 0.030 68.959 68.868 0.102 0.000 0.896 26 T HN 0.354 nan 8.240 nan 0.000 0.515 27 I N 3.183 123.814 120.570 0.101 0.000 2.519 27 I HA 0.591 4.761 4.170 -0.000 0.000 0.287 27 I C 1.031 177.237 176.117 0.149 0.000 1.047 27 I CA 0.033 61.392 61.300 0.099 0.000 1.381 27 I CB 0.640 38.686 38.000 0.077 0.000 1.417 27 I HN 0.814 nan 8.210 nan 0.000 0.540 28 G N 5.873 114.755 108.800 0.136 0.000 2.753 28 G HA2 0.436 4.396 3.960 -0.000 0.000 0.303 28 G HA3 0.436 4.396 3.960 -0.000 0.000 0.303 28 G C -2.640 172.359 174.900 0.166 0.000 1.242 28 G CA -0.305 44.908 45.100 0.189 0.000 0.810 28 G HN 0.269 nan 8.290 nan 0.000 0.515 29 P HA -0.001 nan 4.420 nan 0.000 0.215 29 P C 1.909 179.247 177.300 0.064 0.000 1.153 29 P CA 1.854 65.021 63.100 0.110 0.000 0.853 29 P CB 0.172 31.914 31.700 0.069 0.000 0.788 30 S N -1.637 114.093 115.700 0.050 0.000 2.515 30 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 30 S C 1.307 175.924 174.600 0.029 0.000 0.987 30 S CA 1.623 59.841 58.200 0.029 0.000 0.936 30 S CB -0.859 62.352 63.200 0.018 0.000 0.766 30 S HN 0.363 nan 8.310 nan 0.000 0.528 31 T N -2.411 112.167 114.554 0.040 0.000 3.262 31 T HA 0.291 4.641 4.350 -0.000 0.000 0.300 31 T C 0.913 175.626 174.700 0.021 0.000 0.959 31 T CA -0.434 61.685 62.100 0.031 0.000 0.936 31 T CB 0.074 68.964 68.868 0.037 0.000 1.169 31 T HN 0.151 nan 8.240 nan 0.000 0.532 32 Q N 2.135 121.945 119.800 0.016 0.000 2.245 32 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 32 Q C 1.011 176.991 176.000 -0.033 0.000 0.955 32 Q CA 0.617 56.405 55.803 -0.026 0.000 0.870 32 Q CB 0.086 28.780 28.738 -0.073 0.000 0.945 32 Q HN 0.714 nan 8.270 nan 0.000 0.461 33 S N -0.390 115.302 115.700 -0.014 0.000 2.573 33 S HA -0.009 4.461 4.470 -0.000 0.000 0.277 33 S C 1.286 175.880 174.600 -0.010 0.000 1.346 33 S CA -0.001 58.191 58.200 -0.013 0.000 1.034 33 S CB 1.338 64.537 63.200 -0.003 0.000 0.879 33 S HN 0.271 nan 8.310 nan 0.000 0.528 34 V N -0.174 119.734 119.914 -0.011 0.000 2.594 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.253 34 V C 2.138 178.231 176.094 -0.001 0.000 1.069 34 V CA 2.272 64.568 62.300 -0.008 0.000 1.082 34 V CB -1.128 30.690 31.823 -0.008 0.000 0.680 34 V HN 0.935 nan 8.190 nan 0.000 0.469 35 E N 0.985 121.185 120.200 0.001 0.000 2.152 35 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 35 E C 2.158 178.763 176.600 0.009 0.000 0.983 35 E CA 1.561 57.964 56.400 0.005 0.000 0.818 35 E CB -0.534 29.169 29.700 0.005 0.000 0.758 35 E HN 0.743 nan 8.360 nan 0.000 0.467 36 A N 0.016 122.841 122.820 0.008 0.000 1.968 36 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 36 A C 2.153 179.746 177.584 0.015 0.000 1.169 36 A CA 0.829 52.874 52.037 0.013 0.000 0.638 36 A CB -0.480 18.528 19.000 0.013 0.000 0.812 36 A HN 0.289 nan 8.150 nan 0.000 0.446 37 L N -0.619 120.609 121.223 0.010 0.000 2.056 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 37 L C 2.550 179.427 176.870 0.012 0.000 1.078 37 L CA 1.421 56.267 54.840 0.010 0.000 0.749 37 L CB -0.394 41.667 42.059 0.002 0.000 0.901 37 L HN 0.332 nan 8.230 nan 0.000 0.433 38 K N -0.004 120.403 120.400 0.010 0.000 2.063 38 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 38 K C 2.080 178.690 176.600 0.017 0.000 1.048 38 K CA 1.459 57.754 56.287 0.012 0.000 0.928 38 K CB -0.495 32.012 32.500 0.010 0.000 0.713 38 K HN 0.415 nan 8.250 nan 0.000 0.442 39 G N 1.068 109.879 108.800 0.019 0.000 2.422 39 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 39 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 39 G C 1.386 176.302 174.900 0.027 0.000 1.140 39 G CA 0.300 45.414 45.100 0.023 0.000 0.775 39 G HN 0.052 nan 8.290 nan 0.000 0.545 40 L N 0.599 121.838 121.223 0.026 0.000 2.109 40 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 40 L C 2.773 179.659 176.870 0.027 0.000 1.086 40 L CA 0.936 55.794 54.840 0.029 0.000 0.760 40 L CB -0.456 41.620 42.059 0.029 0.000 0.910 40 L HN 0.216 nan 8.230 nan 0.000 0.437 41 I N -1.169 119.415 120.570 0.023 0.000 2.202 41 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 41 I C 2.369 178.501 176.117 0.026 0.000 1.091 41 I CA 1.098 62.413 61.300 0.024 0.000 1.368 41 I CB -0.335 37.678 38.000 0.021 0.000 1.058 41 I HN 0.344 nan 8.210 nan 0.000 0.410 42 Q N 0.209 120.023 119.800 0.024 0.000 2.234 42 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 42 Q C 2.290 178.304 176.000 0.023 0.000 0.980 42 Q CA 1.642 57.459 55.803 0.023 0.000 0.869 42 Q CB -0.155 28.595 28.738 0.021 0.000 0.912 42 Q HN 0.430 nan 8.270 nan 0.000 0.436 43 S N -1.167 114.548 115.700 0.025 0.000 2.470 43 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 43 S C 1.260 175.874 174.600 0.023 0.000 1.006 43 S CA 0.867 59.083 58.200 0.026 0.000 0.934 43 S CB 0.612 63.833 63.200 0.034 0.000 0.778 43 S HN 0.643 nan 8.310 nan 0.000 0.517 44 G N 0.624 109.438 108.800 0.023 0.000 2.834 44 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 44 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 44 G C -0.026 174.886 174.900 0.021 0.000 0.974 44 G CA -0.439 44.672 45.100 0.019 0.000 0.826 44 G HN 0.334 nan 8.290 nan 0.000 0.584 45 M N 1.680 121.295 119.600 0.025 0.000 2.219 45 M HA 0.520 5.000 4.480 -0.000 0.000 0.353 45 M C 0.875 177.191 176.300 0.026 0.000 1.304 45 M CA 0.526 55.842 55.300 0.027 0.000 1.115 45 M CB 1.099 33.716 32.600 0.028 0.000 1.664 45 M HN -0.023 nan 8.290 nan 0.000 0.459 46 S N 3.173 118.889 115.700 0.028 0.000 2.564 46 S HA 0.231 4.700 4.470 -0.000 0.000 0.231 46 S C -0.147 174.469 174.600 0.027 0.000 1.067 46 S CA -0.241 57.975 58.200 0.028 0.000 0.908 46 S CB 0.679 63.895 63.200 0.027 0.000 0.809 46 S HN 0.648 nan 8.310 nan 0.000 0.491 47 V N 1.600 121.535 119.914 0.036 0.000 2.656 47 V HA 0.778 4.898 4.120 -0.000 0.000 0.307 47 V C -0.691 175.422 176.094 0.031 0.000 1.051 47 V CA -1.128 61.193 62.300 0.035 0.000 0.893 47 V CB 1.507 33.377 31.823 0.077 0.000 0.999 47 V HN 0.251 nan 8.190 nan 0.000 0.426 48 A N 4.540 127.361 122.820 0.002 0.000 2.253 48 A HA 0.688 5.008 4.320 -0.000 0.000 0.316 48 A C 0.006 177.575 177.584 -0.026 0.000 1.327 48 A CA -0.504 51.535 52.037 0.003 0.000 0.917 48 A CB 0.322 19.320 19.000 -0.003 0.000 1.162 48 A HN 0.833 nan 8.150 nan 0.000 0.535 49 R N 3.532 124.038 120.500 0.010 0.000 2.312 49 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 49 R C -0.963 175.359 176.300 0.038 0.000 1.004 49 R CA -0.348 55.740 56.100 -0.021 0.000 0.902 49 R CB 0.612 30.970 30.300 0.096 0.000 1.073 49 R HN 0.763 nan 8.270 nan 0.000 0.457 50 M N 4.037 123.649 119.600 0.019 0.000 2.066 50 M HA 0.175 4.655 4.480 -0.000 0.000 0.340 50 M C -0.270 176.129 176.300 0.165 0.000 1.053 50 M CA -0.748 54.626 55.300 0.124 0.000 0.983 50 M CB 1.397 34.099 32.600 0.170 0.000 1.520 50 M HN 0.419 nan 8.290 nan 0.000 0.428 51 N N 2.616 121.436 118.700 0.200 0.000 2.415 51 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 51 N C -0.291 175.358 175.510 0.230 0.000 1.127 51 N CA 0.036 53.215 53.050 0.214 0.000 0.945 51 N CB 0.233 38.846 38.487 0.210 0.000 1.196 51 N HN 0.466 nan 8.380 nan 0.000 0.499 52 F N 1.012 120.932 119.950 -0.050 0.000 2.802 52 F HA -0.009 4.518 4.527 0.000 0.000 0.300 52 F C 2.195 178.029 175.800 0.057 0.000 1.168 52 F CA 0.241 58.232 58.000 -0.014 0.000 1.433 52 F CB -0.281 38.671 39.000 -0.080 0.000 1.115 52 F HN 0.525 nan 8.300 nan 0.000 0.582 53 S N -1.504 114.268 115.700 0.120 0.000 2.607 53 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 53 S C 0.320 174.647 174.600 -0.455 0.000 0.969 53 S CA 0.394 58.532 58.200 -0.103 0.000 0.927 53 S CB -0.466 62.669 63.200 -0.108 0.000 0.772 53 S HN 0.275 nan 8.310 nan 0.000 0.533 54 H N -0.388 118.746 119.070 0.107 0.000 3.046 54 H HA 0.555 5.111 4.556 -0.000 0.000 0.361 54 H C 0.343 175.657 175.328 -0.023 0.000 1.235 54 H CA -0.022 56.036 56.048 0.018 0.000 1.146 54 H CB 1.273 31.025 29.762 -0.017 0.000 1.859 54 H HN 0.464 nan 8.280 nan 0.000 0.548 55 G N 1.005 109.766 108.800 -0.065 0.000 2.705 55 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 55 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 55 G C -0.016 174.740 174.900 -0.240 0.000 1.285 55 G CA -0.114 44.771 45.100 -0.358 0.000 0.800 55 G HN 0.885 nan 8.290 nan 0.000 0.611 56 S N -0.153 115.416 115.700 -0.219 0.000 2.690 56 S HA 0.578 5.048 4.470 -0.000 0.000 0.285 56 S C 1.108 175.681 174.600 -0.045 0.000 1.135 56 S CA 0.184 58.329 58.200 -0.092 0.000 1.020 56 S CB 1.157 64.311 63.200 -0.077 0.000 1.159 56 S HN 0.782 nan 8.310 nan 0.000 0.534 57 H N -0.271 118.644 119.070 -0.258 0.000 2.502 57 H HA 0.100 4.656 4.556 0.000 0.000 0.283 57 H C 1.700 176.936 175.328 -0.153 0.000 1.015 57 H CA 1.016 56.805 56.048 -0.430 0.000 1.298 57 H CB 0.259 29.590 29.762 -0.719 0.000 1.411 57 H HN 0.679 nan 8.280 nan 0.000 0.556 58 E N 0.231 120.456 120.200 0.041 0.000 2.170 58 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 58 E C 1.540 178.156 176.600 0.026 0.000 0.981 58 E CA 0.220 56.654 56.400 0.057 0.000 0.830 58 E CB 0.137 29.860 29.700 0.039 0.000 0.775 58 E HN 0.421 nan 8.360 nan 0.000 0.470 59 Y N 1.144 121.353 120.300 -0.153 0.000 2.133 59 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 59 Y C 2.184 177.957 175.900 -0.211 0.000 1.134 59 Y CA 1.765 59.721 58.100 -0.240 0.000 1.133 59 Y CB -0.112 38.093 38.460 -0.425 0.000 0.987 59 Y HN 0.115 nan 8.280 nan 0.000 0.502 60 H N -0.808 118.242 119.070 -0.033 0.000 2.495 60 H HA -0.090 4.466 4.556 0.000 0.000 0.287 60 H C 2.008 177.395 175.328 0.099 0.000 1.033 60 H CA 1.428 57.462 56.048 -0.022 0.000 1.307 60 H CB -0.210 29.521 29.762 -0.051 0.000 1.401 60 H HN 0.388 nan 8.280 nan 0.000 0.555 61 Q N 0.710 120.660 119.800 0.250 0.000 2.119 61 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 61 Q C 2.022 178.063 176.000 0.069 0.000 0.972 61 Q CA 1.753 57.700 55.803 0.239 0.000 0.847 61 Q CB -0.167 28.727 28.738 0.261 0.000 0.903 61 Q HN 0.276 nan 8.270 nan 0.000 0.433 62 T N -0.393 114.146 114.554 -0.025 0.000 2.746 62 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 62 T C 1.681 176.323 174.700 -0.097 0.000 1.039 62 T CA 1.713 63.762 62.100 -0.085 0.000 1.142 62 T CB -0.551 68.216 68.868 -0.167 0.000 0.866 62 T HN 0.382 nan 8.240 nan 0.000 0.444 63 T N 2.222 116.697 114.554 -0.132 0.000 2.708 63 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 63 T C 1.977 176.666 174.700 -0.019 0.000 1.037 63 T CA 0.937 62.989 62.100 -0.081 0.000 1.146 63 T CB -0.425 68.422 68.868 -0.035 0.000 0.865 63 T HN 0.316 nan 8.240 nan 0.000 0.435 64 I N 1.568 122.147 120.570 0.015 0.000 2.163 64 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 64 I C 2.390 178.495 176.117 -0.020 0.000 1.085 64 I CA 1.090 62.389 61.300 -0.000 0.000 1.347 64 I CB -0.391 37.611 38.000 0.003 0.000 1.044 64 I HN 0.199 nan 8.210 nan 0.000 0.408 65 N N 1.025 119.716 118.700 -0.015 0.000 2.142 65 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 65 N C 1.547 177.044 175.510 -0.023 0.000 1.023 65 N CA 1.209 54.247 53.050 -0.019 0.000 0.852 65 N CB -0.643 37.837 38.487 -0.012 0.000 0.998 65 N HN 0.340 nan 8.380 nan 0.000 0.424 66 N N 0.452 119.135 118.700 -0.028 0.000 2.244 66 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 66 N C 1.805 177.302 175.510 -0.022 0.000 1.016 66 N CA 0.329 53.363 53.050 -0.027 0.000 0.866 66 N CB -0.378 38.086 38.487 -0.037 0.000 0.980 66 N HN 0.031 nan 8.380 nan 0.000 0.430 67 V N 1.924 121.825 119.914 -0.022 0.000 2.307 67 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 67 V C 2.300 178.381 176.094 -0.022 0.000 1.045 67 V CA 1.350 63.639 62.300 -0.019 0.000 1.024 67 V CB -0.235 31.576 31.823 -0.020 0.000 0.651 67 V HN 0.280 nan 8.190 nan 0.000 0.449 68 R N 0.015 120.498 120.500 -0.028 0.000 2.081 68 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 68 R C 2.238 178.523 176.300 -0.025 0.000 1.131 68 R CA 1.858 57.939 56.100 -0.033 0.000 0.960 68 R CB -0.706 29.572 30.300 -0.038 0.000 0.856 68 R HN 0.634 nan 8.270 nan 0.000 0.436 69 Q N 0.663 120.450 119.800 -0.020 0.000 2.046 69 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 69 Q C 2.088 178.082 176.000 -0.010 0.000 0.975 69 Q CA 1.595 57.389 55.803 -0.015 0.000 0.836 69 Q CB -0.086 28.644 28.738 -0.013 0.000 0.896 69 Q HN 0.333 nan 8.270 nan 0.000 0.428 70 A N 0.853 123.668 122.820 -0.009 0.000 1.908 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 70 A C 2.285 179.868 177.584 -0.001 0.000 1.181 70 A CA 1.863 53.898 52.037 -0.004 0.000 0.627 70 A CB -1.063 17.935 19.000 -0.002 0.000 0.818 70 A HN 0.579 nan 8.150 nan 0.000 0.445 71 A N -0.249 122.567 122.820 -0.006 0.000 1.873 71 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 71 A C 2.534 180.116 177.584 -0.004 0.000 1.186 71 A CA 2.085 54.119 52.037 -0.004 0.000 0.616 71 A CB -1.096 17.896 19.000 -0.013 0.000 0.823 71 A HN 1.073 nan 8.150 nan 0.000 0.442 72 A N -0.027 122.787 122.820 -0.010 0.000 1.865 72 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 72 A C 1.924 179.508 177.584 0.000 0.000 1.191 72 A CA 1.836 53.868 52.037 -0.009 0.000 0.623 72 A CB -0.675 18.317 19.000 -0.014 0.000 0.826 72 A HN 0.632 nan 8.150 nan 0.000 0.444 73 E N -0.462 119.738 120.200 0.000 0.000 2.110 73 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 73 E C 1.697 178.303 176.600 0.009 0.000 0.988 73 E CA 1.023 57.426 56.400 0.004 0.000 0.804 73 E CB -0.230 29.471 29.700 0.003 0.000 0.745 73 E HN 0.601 nan 8.360 nan 0.000 0.458 74 L N -0.365 120.865 121.223 0.011 0.000 2.554 74 L HA 0.085 4.425 4.340 -0.000 0.000 0.226 74 L C 1.213 178.098 176.870 0.025 0.000 1.137 74 L CA 0.303 55.154 54.840 0.018 0.000 0.863 74 L CB -0.019 42.051 42.059 0.018 0.000 0.985 74 L HN 0.293 nan 8.230 nan 0.000 0.451 75 G N 0.776 109.590 108.800 0.022 0.000 2.198 75 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 75 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 75 G C 0.149 175.074 174.900 0.042 0.000 1.025 75 G CA 0.397 45.516 45.100 0.032 0.000 0.769 75 G HN 0.296 nan 8.290 nan 0.000 0.507 76 V N -4.244 115.688 119.914 0.031 0.000 3.181 76 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 76 V C -0.198 175.902 176.094 0.008 0.000 1.173 76 V CA -1.802 60.518 62.300 0.035 0.000 1.052 76 V CB 2.100 33.949 31.823 0.043 0.000 1.123 76 V HN 0.122 nan 8.190 nan 0.000 0.454 77 N N 1.525 120.229 118.700 0.005 0.000 2.443 77 N HA 0.594 5.334 4.740 -0.000 0.000 0.269 77 N C -1.415 174.088 175.510 -0.012 0.000 0.985 77 N CA -0.265 52.772 53.050 -0.022 0.000 0.921 77 N CB 1.825 40.289 38.487 -0.039 0.000 1.195 77 N HN 0.572 nan 8.380 nan 0.000 0.492 78 I N 1.355 121.912 120.570 -0.021 0.000 2.433 78 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 78 I C 0.612 176.712 176.117 -0.029 0.000 1.001 78 I CA -1.059 60.232 61.300 -0.014 0.000 1.119 78 I CB 1.221 39.217 38.000 -0.008 0.000 1.289 78 I HN 0.368 nan 8.210 nan 0.000 0.438 79 A N 7.441 130.247 122.820 -0.023 0.000 2.386 79 A HA 0.644 4.964 4.320 -0.000 0.000 0.248 79 A C -0.137 177.412 177.584 -0.058 0.000 1.082 79 A CA -0.140 51.874 52.037 -0.039 0.000 0.789 79 A CB 0.328 19.316 19.000 -0.019 0.000 1.025 79 A HN 0.647 nan 8.150 nan 0.000 0.490 80 I N 1.350 121.865 120.570 -0.092 0.000 2.418 80 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 80 I C 0.312 176.306 176.117 -0.205 0.000 1.008 80 I CA -0.187 61.040 61.300 -0.121 0.000 1.104 80 I CB 1.748 39.685 38.000 -0.104 0.000 1.264 80 I HN 0.693 nan 8.210 nan 0.000 0.438 81 A N 7.321 129.961 122.820 -0.299 0.000 2.330 81 A HA 0.716 5.036 4.320 -0.000 0.000 0.327 81 A C -1.018 176.263 177.584 -0.506 0.000 1.155 81 A CA -0.530 51.161 52.037 -0.575 0.000 0.803 81 A CB 1.412 19.718 19.000 -1.157 0.000 1.208 81 A HN 0.771 nan 8.150 nan 0.000 0.477 82 L N 2.659 123.575 121.223 -0.512 0.000 2.277 82 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 82 L C -0.904 175.738 176.870 -0.379 0.000 1.028 82 L CA -0.560 53.999 54.840 -0.469 0.000 0.835 82 L CB 0.789 42.487 42.059 -0.602 0.000 1.215 82 L HN 0.693 nan 8.230 nan 0.000 0.425 83 D N 3.725 124.008 120.400 -0.195 0.000 2.339 83 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 83 D C -0.158 176.159 176.300 0.028 0.000 1.183 83 D CA -0.011 53.991 54.000 0.004 0.000 0.859 83 D CB 1.356 42.244 40.800 0.146 0.000 1.067 83 D HN 0.427 nan 8.370 nan 0.000 0.484 84 T N 2.914 117.473 114.554 0.008 0.000 2.926 84 T HA -0.018 4.332 4.350 -0.000 0.000 0.307 84 T C 1.430 176.186 174.700 0.094 0.000 1.059 84 T CA -0.004 62.114 62.100 0.030 0.000 1.122 84 T CB 1.162 70.038 68.868 0.014 0.000 0.972 84 T HN 0.416 nan 8.240 nan 0.000 0.545 85 K N 1.805 122.281 120.400 0.126 0.000 2.116 85 K HA 0.168 4.488 4.320 -0.000 0.000 0.203 85 K C 0.999 177.716 176.600 0.195 0.000 1.052 85 K CA 0.953 57.323 56.287 0.137 0.000 0.952 85 K CB -0.452 32.115 32.500 0.111 0.000 0.729 85 K HN 0.931 nan 8.250 nan 0.000 0.446 86 G N 1.229 110.134 108.800 0.175 0.000 2.829 86 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.628 86 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.628 86 G C -2.670 172.318 174.900 0.147 0.000 1.412 86 G CA -0.410 44.829 45.100 0.231 0.000 0.864 86 G HN 0.228 nan 8.290 nan 0.000 0.544 87 P HA 0.286 nan 4.420 nan 0.000 0.268 87 P C -0.329 176.890 177.300 -0.134 0.000 1.205 87 P CA 0.426 63.507 63.100 -0.031 0.000 0.771 87 P CB 1.437 33.100 31.700 -0.061 0.000 0.858 88 E N 2.467 122.608 120.200 -0.098 0.000 2.288 88 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 88 E C -1.076 175.459 176.600 -0.108 0.000 0.885 88 E CA -0.902 55.427 56.400 -0.119 0.000 0.767 88 E CB 1.553 31.232 29.700 -0.035 0.000 1.220 88 E HN 0.359 nan 8.360 nan 0.000 0.427 89 I N 4.417 124.911 120.570 -0.127 0.000 2.406 89 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 89 I C -0.294 175.804 176.117 -0.032 0.000 0.999 89 I CA -0.718 60.529 61.300 -0.088 0.000 1.124 89 I CB 1.378 39.295 38.000 -0.139 0.000 1.289 89 I HN 0.427 nan 8.210 nan 0.000 0.441 90 R N 2.402 122.895 120.500 -0.011 0.000 2.740 90 R HA 0.623 4.963 4.340 -0.000 0.000 0.273 90 R C -0.574 175.731 176.300 0.008 0.000 0.998 90 R CA -0.824 55.288 56.100 0.020 0.000 0.900 90 R CB 1.525 31.846 30.300 0.035 0.000 1.223 90 R HN 0.586 nan 8.270 nan 0.000 0.466 91 T N -1.197 113.391 114.554 0.057 0.000 2.754 91 T HA 0.430 4.780 4.350 -0.000 0.000 0.286 91 T C 0.847 175.568 174.700 0.034 0.000 0.997 91 T CA 0.000 62.143 62.100 0.072 0.000 0.982 91 T CB 1.093 70.049 68.868 0.146 0.000 1.027 91 T HN 0.685 nan 8.240 nan 0.000 0.529 92 G N -0.290 108.547 108.800 0.062 0.000 2.531 92 G HA2 0.487 4.447 3.960 -0.000 0.000 0.253 92 G HA3 0.487 4.447 3.960 -0.000 0.000 0.253 92 G C -0.465 174.300 174.900 -0.225 0.000 1.439 92 G CA -0.857 44.301 45.100 0.096 0.000 1.056 92 G HN 0.856 nan 8.290 nan 0.000 0.555 93 Q N -1.355 118.328 119.800 -0.194 0.000 2.199 93 Q HA 0.545 4.885 4.340 -0.000 0.000 0.232 93 Q C -1.381 174.365 176.000 -0.424 0.000 0.969 93 Q CA -0.166 55.497 55.803 -0.233 0.000 0.925 93 Q CB 1.579 30.286 28.738 -0.052 0.000 1.198 93 Q HN 0.362 nan 8.270 nan 0.000 0.494 94 F N -0.710 119.274 119.950 0.057 0.000 2.579 94 F HA 0.355 4.882 4.527 -0.000 0.000 0.324 94 F C -0.410 175.414 175.800 0.041 0.000 1.058 94 F CA -1.177 56.853 58.000 0.051 0.000 0.944 94 F CB 1.294 40.295 39.000 0.001 0.000 1.245 94 F HN 0.141 nan 8.300 nan 0.000 0.477 95 V N 2.150 122.222 119.914 0.263 0.000 2.415 95 V HA 0.403 4.523 4.120 -0.000 0.000 0.267 95 V C 0.719 176.885 176.094 0.121 0.000 1.042 95 V CA 0.692 63.081 62.300 0.148 0.000 1.000 95 V CB 0.070 31.968 31.823 0.125 0.000 1.015 95 V HN 1.060 nan 8.190 nan 0.000 0.478 96 G N 4.080 112.933 108.800 0.089 0.000 2.141 96 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.231 96 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.231 96 G C 0.958 175.895 174.900 0.062 0.000 0.984 96 G CA -0.039 45.095 45.100 0.057 0.000 0.660 96 G HN 2.092 nan 8.290 nan 0.000 0.525 97 G N -0.957 107.909 108.800 0.110 0.000 2.296 97 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.282 97 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.282 97 G C 0.037 174.993 174.900 0.092 0.000 1.014 97 G CA 1.471 46.647 45.100 0.126 0.000 0.812 97 G HN 1.621 nan 8.290 nan 0.000 0.508 98 D N -1.552 118.870 120.400 0.037 0.000 2.622 98 D HA 0.741 5.381 4.640 -0.000 0.000 0.255 98 D C -0.533 175.533 176.300 -0.391 0.000 1.246 98 D CA 0.468 54.369 54.000 -0.165 0.000 0.795 98 D CB 1.321 42.052 40.800 -0.115 0.000 1.369 98 D HN 1.003 nan 8.370 nan 0.000 0.425 99 A N 1.560 124.016 122.820 -0.606 0.000 2.667 99 A HA 0.443 4.763 4.320 -0.000 0.000 0.291 99 A C -1.339 175.979 177.584 -0.443 0.000 1.123 99 A CA -0.593 51.056 52.037 -0.646 0.000 0.832 99 A CB 0.669 18.873 19.000 -1.327 0.000 1.396 99 A HN 0.346 nan 8.150 nan 0.000 0.401 100 V N 4.558 124.318 119.914 -0.257 0.000 2.390 100 V HA 0.139 4.259 4.120 -0.000 0.000 0.260 100 V C 0.371 176.388 176.094 -0.129 0.000 1.043 100 V CA 0.173 62.363 62.300 -0.183 0.000 1.047 100 V CB -0.108 31.645 31.823 -0.117 0.000 1.066 100 V HN 0.791 nan 8.190 nan 0.000 0.481 101 M N 4.448 123.970 119.600 -0.130 0.000 2.235 101 M HA 0.480 4.960 4.480 -0.000 0.000 0.351 101 M C 0.075 176.365 176.300 -0.017 0.000 1.178 101 M CA 0.175 55.445 55.300 -0.049 0.000 1.143 101 M CB 0.710 33.297 32.600 -0.021 0.000 1.530 101 M HN 0.586 nan 8.290 nan 0.000 0.461 102 E N 0.957 121.160 120.200 0.005 0.000 2.272 102 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 102 E C -0.770 175.841 176.600 0.019 0.000 0.877 102 E CA -0.903 55.503 56.400 0.009 0.000 0.755 102 E CB 2.788 32.490 29.700 0.003 0.000 1.192 102 E HN 0.468 nan 8.360 nan 0.000 0.422 103 R N 0.819 121.330 120.500 0.019 0.000 2.566 103 R HA -0.046 4.294 4.340 -0.000 0.000 0.273 103 R C 0.951 177.261 176.300 0.016 0.000 0.981 103 R CA 1.863 57.976 56.100 0.021 0.000 1.091 103 R CB -0.048 30.262 30.300 0.016 0.000 0.924 103 R HN 0.889 nan 8.270 nan 0.000 0.411 104 G N 1.799 110.609 108.800 0.017 0.000 2.220 104 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.269 104 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.269 104 G C 0.241 175.144 174.900 0.004 0.000 0.977 104 G CA 0.401 45.508 45.100 0.010 0.000 0.634 104 G HN 0.959 nan 8.290 nan 0.000 0.539 105 A N -0.456 122.369 122.820 0.008 0.000 2.327 105 A HA 0.679 4.999 4.320 -0.000 0.000 0.255 105 A C 0.614 178.188 177.584 -0.017 0.000 1.099 105 A CA 1.254 53.294 52.037 0.005 0.000 0.801 105 A CB 0.435 19.445 19.000 0.017 0.000 1.062 105 A HN 0.778 nan 8.150 nan 0.000 0.496 106 T N 0.276 114.812 114.554 -0.030 0.000 2.797 106 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 106 T C -0.217 174.402 174.700 -0.134 0.000 0.991 106 T CA 0.005 62.039 62.100 -0.109 0.000 0.979 106 T CB 0.397 69.202 68.868 -0.106 0.000 0.943 106 T HN 1.229 nan 8.240 nan 0.000 0.444 107 C N 1.992 121.131 119.300 -0.268 0.000 3.236 107 C HA 0.876 5.336 4.460 -0.000 0.000 0.312 107 C C -1.903 172.749 174.990 -0.564 0.000 1.374 107 C CA -1.237 57.660 59.018 -0.201 0.000 1.455 107 C CB 0.313 28.091 27.740 0.063 0.000 1.834 107 C HN 0.816 nan 8.230 nan 0.000 0.460 108 Y N 0.838 121.074 120.300 -0.106 0.000 2.338 108 Y HA 0.589 5.139 4.550 -0.000 0.000 0.333 108 Y C 0.253 175.892 175.900 -0.434 0.000 0.968 108 Y CA -0.790 57.185 58.100 -0.209 0.000 1.123 108 Y CB 1.959 40.315 38.460 -0.173 0.000 1.165 108 Y HN 0.806 nan 8.280 nan 0.000 0.452 109 V N 0.347 120.050 119.914 -0.352 0.000 2.398 109 V HA 0.831 4.951 4.120 -0.000 0.000 0.286 109 V C -0.347 175.582 176.094 -0.276 0.000 1.026 109 V CA -0.231 61.734 62.300 -0.559 0.000 0.868 109 V CB 1.301 32.838 31.823 -0.477 0.000 0.982 109 V HN 0.781 nan 8.190 nan 0.000 0.443 110 T N 2.549 116.956 114.554 -0.245 0.000 2.916 110 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 110 T C 0.762 175.478 174.700 0.027 0.000 1.064 110 T CA 0.282 62.316 62.100 -0.111 0.000 1.011 110 T CB 2.146 70.901 68.868 -0.189 0.000 1.152 110 T HN 0.854 nan 8.240 nan 0.000 0.510 111 T N 1.247 115.843 114.554 0.071 0.000 3.060 111 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 111 T C 0.262 175.163 174.700 0.335 0.000 1.079 111 T CA -0.208 61.987 62.100 0.158 0.000 1.013 111 T CB -0.103 68.787 68.868 0.037 0.000 0.975 111 T HN 0.558 nan 8.240 nan 0.000 0.518 112 D N 2.586 123.134 120.400 0.248 0.000 2.412 112 D HA 0.072 4.712 4.640 -0.000 0.000 0.257 112 D C -1.719 174.656 176.300 0.125 0.000 1.217 112 D CA -2.090 52.038 54.000 0.214 0.000 0.897 112 D CB 1.442 42.406 40.800 0.273 0.000 1.132 112 D HN 0.028 nan 8.370 nan 0.000 0.493 113 P HA -0.096 nan 4.420 nan 0.000 0.221 113 P C 0.815 177.911 177.300 -0.341 0.000 1.145 113 P CA 1.106 63.981 63.100 -0.376 0.000 0.795 113 P CB 0.192 31.798 31.700 -0.156 0.000 0.775 114 A N -1.458 121.268 122.820 -0.158 0.000 2.067 114 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 114 A C 1.309 178.676 177.584 -0.363 0.000 1.158 114 A CA 1.058 52.946 52.037 -0.248 0.000 0.661 114 A CB -1.508 17.327 19.000 -0.274 0.000 0.801 114 A HN 0.146 nan 8.150 nan 0.000 0.452 115 F N -0.316 119.530 119.950 -0.172 0.000 2.663 115 F HA 0.368 4.895 4.527 0.000 0.000 0.299 115 F C 2.036 177.763 175.800 -0.122 0.000 1.143 115 F CA -0.034 57.915 58.000 -0.084 0.000 1.387 115 F CB -0.377 38.638 39.000 0.025 0.000 1.019 115 F HN 0.246 nan 8.300 nan 0.000 0.523 116 A N 0.940 123.651 122.820 -0.182 0.000 1.845 116 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 116 A C 1.759 179.315 177.584 -0.047 0.000 1.195 116 A CA 2.339 54.275 52.037 -0.169 0.000 0.616 116 A CB -0.762 18.094 19.000 -0.241 0.000 0.832 116 A HN 0.477 nan 8.150 nan 0.000 0.443 117 D N -1.469 118.893 120.400 -0.063 0.000 2.349 117 D HA 0.069 4.709 4.640 -0.000 0.000 0.214 117 D C 1.124 177.421 176.300 -0.004 0.000 1.063 117 D CA 0.304 54.283 54.000 -0.035 0.000 0.847 117 D CB 0.100 40.877 40.800 -0.039 0.000 0.933 117 D HN 0.442 nan 8.370 nan 0.000 0.513 118 K N 0.894 121.297 120.400 0.005 0.000 2.387 118 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 118 K C 1.029 177.749 176.600 0.200 0.000 1.022 118 K CA -0.205 56.115 56.287 0.055 0.000 1.128 118 K CB 0.790 33.250 32.500 -0.066 0.000 0.853 118 K HN 0.136 nan 8.250 nan 0.000 0.523 119 G N 2.188 111.104 108.800 0.193 0.000 2.391 119 G HA2 0.076 4.036 3.960 -0.000 0.000 0.234 119 G HA3 0.076 4.036 3.960 -0.000 0.000 0.234 119 G C 0.177 175.388 174.900 0.519 0.000 1.284 119 G CA 0.182 45.471 45.100 0.315 0.000 0.873 119 G HN 0.236 nan 8.290 nan 0.000 0.549 120 T N -1.601 113.299 114.554 0.576 0.000 2.841 120 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 120 T C 1.132 176.076 174.700 0.408 0.000 1.166 120 T CA -0.490 61.860 62.100 0.417 0.000 1.007 120 T CB 1.842 70.878 68.868 0.279 0.000 1.253 120 T HN 0.581 nan 8.240 nan 0.000 0.511 121 K N 0.074 120.587 120.400 0.189 0.000 2.360 121 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 121 K C 0.695 177.455 176.600 0.266 0.000 1.046 121 K CA 1.434 57.808 56.287 0.145 0.000 0.945 121 K CB -0.181 32.333 32.500 0.023 0.000 0.750 121 K HN 0.482 nan 8.250 nan 0.000 0.464 122 D N 0.687 121.252 120.400 0.274 0.000 2.277 122 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 122 D C 0.052 176.543 176.300 0.318 0.000 0.970 122 D CA 0.790 54.952 54.000 0.270 0.000 0.874 122 D CB 0.444 41.377 40.800 0.222 0.000 0.982 122 D HN 0.188 nan 8.370 nan 0.000 0.504 123 K N 0.196 120.788 120.400 0.321 0.000 2.571 123 K HA 0.310 4.630 4.320 -0.000 0.000 0.252 123 K C -1.740 175.034 176.600 0.290 0.000 0.956 123 K CA -0.518 55.865 56.287 0.160 0.000 0.822 123 K CB 1.261 33.746 32.500 -0.025 0.000 1.286 123 K HN -0.119 nan 8.250 nan 0.000 0.439 124 F N 0.869 120.896 119.950 0.128 0.000 2.664 124 F HA 0.533 5.060 4.527 -0.000 0.000 0.317 124 F C -1.483 174.397 175.800 0.133 0.000 1.108 124 F CA -1.303 56.793 58.000 0.159 0.000 0.957 124 F CB 0.448 39.596 39.000 0.246 0.000 1.365 124 F HN 0.378 nan 8.300 nan 0.000 0.475 125 Y N 1.632 122.053 120.300 0.203 0.000 2.354 125 Y HA 0.773 5.323 4.550 0.000 0.000 0.322 125 Y C -0.901 175.095 175.900 0.159 0.000 1.253 125 Y CA -1.824 56.343 58.100 0.110 0.000 1.272 125 Y CB 1.135 39.663 38.460 0.115 0.000 1.255 125 Y HN 0.593 nan 8.280 nan 0.000 0.500 126 I N 4.397 124.581 120.570 -0.643 0.000 2.563 126 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 126 I C -0.509 175.097 176.117 -0.852 0.000 1.123 126 I CA -0.682 60.319 61.300 -0.498 0.000 1.059 126 I CB 1.849 39.759 38.000 -0.149 0.000 1.229 126 I HN 0.720 nan 8.210 nan 0.000 0.442 127 D N 4.408 124.390 120.400 -0.697 0.000 2.411 127 D HA -0.248 4.392 4.640 -0.000 0.000 0.226 127 D C 0.331 176.599 176.300 -0.052 0.000 0.988 127 D CA 0.738 54.519 54.000 -0.365 0.000 0.938 127 D CB -0.108 40.664 40.800 -0.047 0.000 0.883 127 D HN 0.330 nan 8.370 nan 0.000 0.525 128 Y N 1.857 122.047 120.300 -0.182 0.000 2.595 128 Y HA 0.225 4.775 4.550 -0.000 0.000 0.347 128 Y C 0.929 176.790 175.900 -0.065 0.000 1.025 128 Y CA -0.995 57.050 58.100 -0.093 0.000 1.295 128 Y CB 0.136 38.545 38.460 -0.084 0.000 1.147 128 Y HN -0.121 nan 8.280 nan 0.000 0.515 129 Q N 2.575 122.231 119.800 -0.240 0.000 2.443 129 Q HA -0.153 4.187 4.340 -0.000 0.000 0.213 129 Q C 0.732 176.503 176.000 -0.381 0.000 0.982 129 Q CA 1.031 56.695 55.803 -0.232 0.000 0.894 129 Q CB 0.145 28.828 28.738 -0.093 0.000 0.947 129 Q HN 0.650 nan 8.270 nan 0.000 0.480 130 N N -0.237 117.972 118.700 -0.817 0.000 2.203 130 N HA 0.015 4.755 4.740 -0.000 0.000 0.207 130 N C 1.160 176.366 175.510 -0.505 0.000 1.130 130 N CA 0.009 52.677 53.050 -0.636 0.000 0.861 130 N CB 0.477 38.604 38.487 -0.600 0.000 1.005 130 N HN 0.161 nan 8.380 nan 0.000 0.507 131 L N 1.135 122.069 121.223 -0.482 0.000 2.064 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 131 L C 2.114 178.979 176.870 -0.008 0.000 1.077 131 L CA 1.759 56.560 54.840 -0.065 0.000 0.766 131 L CB -0.853 41.208 42.059 0.004 0.000 0.890 131 L HN -0.010 nan 8.230 nan 0.000 0.435 132 S N -0.831 114.847 115.700 -0.037 0.000 2.383 132 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 132 S C 1.712 176.336 174.600 0.040 0.000 1.026 132 S CA 1.392 59.615 58.200 0.039 0.000 0.981 132 S CB -0.189 63.011 63.200 -0.001 0.000 0.818 132 S HN 0.694 nan 8.310 nan 0.000 0.472 133 K N 0.343 120.722 120.400 -0.034 0.000 2.400 133 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 133 K C 1.427 178.038 176.600 0.019 0.000 1.033 133 K CA 0.525 56.794 56.287 -0.029 0.000 1.021 133 K CB 0.047 32.510 32.500 -0.061 0.000 0.808 133 K HN 0.236 nan 8.250 nan 0.000 0.505 134 V N 1.382 121.323 119.914 0.044 0.000 2.521 134 V HA -0.003 4.117 4.120 -0.000 0.000 0.239 134 V C 1.214 177.357 176.094 0.081 0.000 1.053 134 V CA 0.136 62.485 62.300 0.082 0.000 1.073 134 V CB 0.432 32.350 31.823 0.158 0.000 0.746 134 V HN 0.016 nan 8.190 nan 0.000 0.476 135 V N 2.090 122.055 119.914 0.084 0.000 2.740 135 V HA 0.169 4.289 4.120 -0.000 0.000 0.303 135 V C 0.392 176.510 176.094 0.040 0.000 1.054 135 V CA 0.304 62.633 62.300 0.049 0.000 1.106 135 V CB 0.498 32.339 31.823 0.031 0.000 0.957 135 V HN 0.436 nan 8.190 nan 0.000 0.486 136 R N 5.080 125.573 120.500 -0.011 0.000 2.892 136 R HA 0.495 4.835 4.340 -0.000 0.000 0.265 136 R C -2.674 173.557 176.300 -0.116 0.000 1.025 136 R CA -2.017 54.061 56.100 -0.036 0.000 0.982 136 R CB 1.713 32.008 30.300 -0.009 0.000 1.185 136 R HN 0.441 nan 8.270 nan 0.000 0.484 137 P HA -0.028 nan 4.420 nan 0.000 0.271 137 P C 0.386 177.596 177.300 -0.150 0.000 1.216 137 P CA 0.706 63.702 63.100 -0.174 0.000 0.771 137 P CB 0.934 32.542 31.700 -0.154 0.000 0.864 138 G N 2.394 111.075 108.800 -0.199 0.000 2.254 138 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.225 138 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.225 138 G C 0.373 175.068 174.900 -0.342 0.000 1.003 138 G CA -0.363 44.599 45.100 -0.230 0.000 0.622 138 G HN 0.612 nan 8.290 nan 0.000 0.507 139 N N -0.387 118.157 118.700 -0.259 0.000 2.326 139 N HA 0.465 5.205 4.740 -0.000 0.000 0.239 139 N C -0.667 174.629 175.510 -0.357 0.000 1.301 139 N CA 0.435 53.358 53.050 -0.210 0.000 0.909 139 N CB 0.310 38.737 38.487 -0.100 0.000 1.156 139 N HN 0.258 nan 8.380 nan 0.000 0.462 140 Y N 0.011 120.274 120.300 -0.062 0.000 2.509 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 140 Y C -0.010 175.839 175.900 -0.084 0.000 1.038 140 Y CA -0.676 57.409 58.100 -0.025 0.000 1.089 140 Y CB 1.517 40.009 38.460 0.053 0.000 1.241 140 Y HN 0.215 nan 8.280 nan 0.000 0.468 141 I N 3.229 123.927 120.570 0.214 0.000 2.439 141 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 141 I C -1.417 174.916 176.117 0.361 0.000 1.021 141 I CA -0.910 60.483 61.300 0.154 0.000 1.091 141 I CB 0.968 39.045 38.000 0.128 0.000 1.242 141 I HN 0.410 nan 8.210 nan 0.000 0.439 142 Y N 6.605 126.964 120.300 0.098 0.000 2.320 142 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 142 Y C 0.218 176.167 175.900 0.081 0.000 1.055 142 Y CA -1.339 56.806 58.100 0.074 0.000 1.143 142 Y CB 1.081 39.565 38.460 0.041 0.000 1.193 142 Y HN 0.313 nan 8.280 nan 0.000 0.477 143 I N 2.176 122.889 120.570 0.239 0.000 2.608 143 I HA 0.216 4.386 4.170 -0.000 0.000 0.295 143 I C -0.707 175.498 176.117 0.146 0.000 1.049 143 I CA -1.149 60.264 61.300 0.188 0.000 1.063 143 I CB 2.024 40.148 38.000 0.206 0.000 1.248 143 I HN 0.524 nan 8.210 nan 0.000 0.424 144 D N 4.547 125.030 120.400 0.138 0.000 3.357 144 D HA -0.230 4.410 4.640 -0.000 0.000 0.238 144 D C 0.105 176.451 176.300 0.077 0.000 1.126 144 D CA 1.095 55.174 54.000 0.131 0.000 0.984 144 D CB -0.685 40.243 40.800 0.214 0.000 0.925 144 D HN 0.815 nan 8.370 nan 0.000 0.414 145 D N 1.175 121.621 120.400 0.076 0.000 2.772 145 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 145 D C 1.193 177.499 176.300 0.009 0.000 1.143 145 D CA 2.770 56.800 54.000 0.051 0.000 0.700 145 D CB -1.156 39.664 40.800 0.034 0.000 1.076 145 D HN 1.356 nan 8.370 nan 0.000 0.430 146 G N -1.047 107.774 108.800 0.035 0.000 2.180 146 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.263 146 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.263 146 G C 1.264 176.023 174.900 -0.235 0.000 0.989 146 G CA 0.614 45.679 45.100 -0.059 0.000 0.692 146 G HN 0.603 nan 8.290 nan 0.000 0.526 147 I N -0.880 119.568 120.570 -0.202 0.000 2.202 147 I HA 0.051 4.221 4.170 -0.000 0.000 0.242 147 I C 1.498 177.404 176.117 -0.353 0.000 1.091 147 I CA 0.599 61.688 61.300 -0.351 0.000 1.368 147 I CB -0.147 37.509 38.000 -0.573 0.000 1.058 147 I HN 0.267 nan 8.210 nan 0.000 0.410 148 L N 2.287 123.393 121.223 -0.195 0.000 2.276 148 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 148 L C -0.454 176.433 176.870 0.028 0.000 1.061 148 L CA 0.095 54.932 54.840 -0.006 0.000 0.807 148 L CB 0.929 43.114 42.059 0.211 0.000 1.177 148 L HN 0.052 nan 8.230 nan 0.000 0.429 149 I N 6.307 126.896 120.570 0.032 0.000 2.447 149 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 149 I C -1.592 174.654 176.117 0.215 0.000 1.023 149 I CA -0.656 60.730 61.300 0.143 0.000 1.083 149 I CB 1.226 39.223 38.000 -0.005 0.000 1.245 149 I HN 0.609 nan 8.210 nan 0.000 0.434 150 L N 6.480 127.865 121.223 0.269 0.000 2.330 150 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 150 L C -0.404 176.574 176.870 0.180 0.000 1.013 150 L CA -0.655 54.298 54.840 0.189 0.000 0.816 150 L CB 1.706 43.855 42.059 0.150 0.000 1.287 150 L HN 0.581 nan 8.230 nan 0.000 0.435 151 Q N 1.358 121.173 119.800 0.027 0.000 2.327 151 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 151 Q C -1.199 174.685 176.000 -0.192 0.000 1.022 151 Q CA -0.643 55.037 55.803 -0.204 0.000 0.773 151 Q CB 2.317 30.849 28.738 -0.344 0.000 1.251 151 Q HN 0.470 nan 8.270 nan 0.000 0.457 152 V N 4.029 123.818 119.914 -0.208 0.000 2.872 152 V HA -0.114 4.006 4.120 -0.000 0.000 0.307 152 V C 0.597 176.567 176.094 -0.207 0.000 1.072 152 V CA 0.981 63.166 62.300 -0.191 0.000 1.148 152 V CB 1.306 33.019 31.823 -0.183 0.000 0.954 152 V HN 0.954 nan 8.190 nan 0.000 0.490 153 Q N 1.432 121.116 119.800 -0.194 0.000 2.384 153 Q HA 0.238 4.578 4.340 -0.000 0.000 0.264 153 Q C 0.242 176.139 176.000 -0.172 0.000 0.825 153 Q CA 0.563 56.266 55.803 -0.168 0.000 0.984 153 Q CB 1.285 29.943 28.738 -0.134 0.000 1.183 153 Q HN 0.994 nan 8.270 nan 0.000 0.537 154 S N -1.164 114.415 115.700 -0.200 0.000 2.636 154 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 154 S C -1.499 172.960 174.600 -0.234 0.000 1.159 154 S CA -1.055 57.022 58.200 -0.205 0.000 0.815 154 S CB 0.866 64.023 63.200 -0.071 0.000 1.130 154 S HN 0.100 nan 8.310 nan 0.000 0.471 155 H N 1.105 120.170 119.070 -0.007 0.000 2.519 155 H HA 0.454 5.010 4.556 -0.000 0.000 0.316 155 H C 0.502 175.840 175.328 0.016 0.000 1.065 155 H CA -0.490 55.557 56.048 -0.002 0.000 1.264 155 H CB 1.497 31.252 29.762 -0.012 0.000 1.413 155 H HN 0.664 nan 8.280 nan 0.000 0.465 156 E N 2.263 122.551 120.200 0.146 0.000 2.033 156 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 156 E C 0.198 176.828 176.600 0.051 0.000 0.979 156 E CA 1.246 57.702 56.400 0.093 0.000 0.802 156 E CB 0.444 30.188 29.700 0.073 0.000 0.763 156 E HN 0.800 nan 8.360 nan 0.000 0.449 157 D N -1.985 118.439 120.400 0.041 0.000 3.076 157 D HA 0.132 4.772 4.640 -0.000 0.000 0.301 157 D C 0.049 176.342 176.300 -0.012 0.000 1.260 157 D CA -0.584 53.419 54.000 0.006 0.000 1.027 157 D CB 0.031 40.825 40.800 -0.011 0.000 1.370 157 D HN -0.237 nan 8.370 nan 0.000 0.602 158 E N -0.696 119.483 120.200 -0.035 0.000 2.403 158 E HA 0.094 4.444 4.350 -0.000 0.000 0.188 158 E C 0.221 176.795 176.600 -0.043 0.000 1.056 158 E CA 0.247 56.608 56.400 -0.064 0.000 0.892 158 E CB 0.264 29.924 29.700 -0.066 0.000 1.049 158 E HN 0.341 nan 8.360 nan 0.000 0.465 159 Q N -0.681 119.108 119.800 -0.018 0.000 2.104 159 Q HA 0.092 4.432 4.340 -0.000 0.000 0.240 159 Q C -0.058 175.938 176.000 -0.007 0.000 0.743 159 Q CA 0.329 56.127 55.803 -0.008 0.000 0.920 159 Q CB 1.578 30.320 28.738 0.007 0.000 1.198 159 Q HN -0.003 nan 8.270 nan 0.000 0.465 160 T N 1.143 115.698 114.554 0.003 0.000 2.888 160 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 160 T C -0.688 174.052 174.700 0.066 0.000 1.017 160 T CA -0.384 61.718 62.100 0.004 0.000 1.022 160 T CB 1.536 70.385 68.868 -0.032 0.000 1.013 160 T HN 0.003 nan 8.240 nan 0.000 0.465 161 L N 1.753 122.996 121.223 0.033 0.000 2.386 161 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 161 L C 0.091 176.931 176.870 -0.049 0.000 0.993 161 L CA -0.853 53.983 54.840 -0.007 0.000 0.819 161 L CB 2.190 44.211 42.059 -0.063 0.000 1.294 161 L HN 0.625 nan 8.230 nan 0.000 0.414 162 E N 2.090 122.231 120.200 -0.098 0.000 2.167 162 E HA 0.433 4.783 4.350 -0.000 0.000 0.284 162 E C -1.469 174.966 176.600 -0.275 0.000 1.016 162 E CA -0.484 55.743 56.400 -0.289 0.000 0.817 162 E CB 1.102 30.702 29.700 -0.166 0.000 1.080 162 E HN 0.598 nan 8.360 nan 0.000 0.397 163 C N 2.717 121.821 119.300 -0.326 0.000 2.848 163 C HA 0.578 5.038 4.460 -0.000 0.000 0.317 163 C C -0.226 174.665 174.990 -0.165 0.000 1.260 163 C CA -0.718 58.181 59.018 -0.198 0.000 1.656 163 C CB 1.839 29.503 27.740 -0.127 0.000 2.174 163 C HN 0.689 nan 8.230 nan 0.000 0.479 164 T N 1.332 115.830 114.554 -0.093 0.000 2.797 164 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 164 T C -0.348 174.356 174.700 0.007 0.000 0.991 164 T CA -0.272 61.798 62.100 -0.051 0.000 0.979 164 T CB 1.221 70.064 68.868 -0.040 0.000 0.943 164 T HN 0.445 nan 8.240 nan 0.000 0.444 165 V N 4.399 124.326 119.914 0.021 0.000 2.387 165 V HA 0.127 4.247 4.120 -0.000 0.000 0.260 165 V C 1.870 177.996 176.094 0.053 0.000 1.054 165 V CA -0.026 62.307 62.300 0.055 0.000 0.967 165 V CB 0.252 32.106 31.823 0.052 0.000 1.036 165 V HN 1.180 nan 8.190 nan 0.000 0.481 166 T N 0.838 115.438 114.554 0.077 0.000 3.085 166 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 166 T C 0.614 175.340 174.700 0.044 0.000 1.127 166 T CA 0.427 62.571 62.100 0.073 0.000 1.103 166 T CB -0.218 68.726 68.868 0.126 0.000 0.921 166 T HN 0.741 nan 8.240 nan 0.000 0.510 167 N N -0.112 118.613 118.700 0.040 0.000 2.446 167 N HA 0.154 4.894 4.740 -0.000 0.000 0.272 167 N C -1.825 173.711 175.510 0.043 0.000 1.127 167 N CA -0.637 52.427 53.050 0.024 0.000 0.896 167 N CB 1.659 40.142 38.487 -0.007 0.000 1.658 167 N HN -0.027 nan 8.380 nan 0.000 0.483 168 S N 0.930 116.653 115.700 0.038 0.000 2.510 168 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 168 S C -0.635 174.031 174.600 0.109 0.000 1.284 168 S CA 0.207 58.436 58.200 0.048 0.000 1.059 168 S CB -0.462 62.753 63.200 0.025 0.000 0.901 168 S HN 0.732 nan 8.310 nan 0.000 0.491 169 H N 0.837 119.884 119.070 -0.039 0.000 3.140 169 H HA 0.283 4.839 4.556 0.000 0.000 0.336 169 H C -1.203 174.079 175.328 -0.076 0.000 1.142 169 H CA -0.323 55.695 56.048 -0.050 0.000 1.308 169 H CB 0.640 30.376 29.762 -0.043 0.000 1.970 169 H HN 0.480 nan 8.280 nan 0.000 0.521 170 T N 6.346 120.513 114.554 -0.645 0.000 2.767 170 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 170 T C 0.279 174.553 174.700 -0.710 0.000 0.963 170 T CA -0.519 61.258 62.100 -0.539 0.000 1.019 170 T CB -0.132 68.543 68.868 -0.322 0.000 0.923 170 T HN 0.489 nan 8.240 nan 0.000 0.468 171 I N 0.626 120.887 120.570 -0.514 0.000 2.474 171 I HA 0.754 4.924 4.170 -0.000 0.000 0.294 171 I C 0.388 176.324 176.117 -0.302 0.000 1.005 171 I CA -0.897 60.189 61.300 -0.358 0.000 1.113 171 I CB 2.014 39.867 38.000 -0.245 0.000 1.289 171 I HN 0.594 nan 8.210 nan 0.000 0.436 172 S N 3.043 118.689 115.700 -0.089 0.000 2.647 172 S HA 0.391 4.861 4.470 -0.000 0.000 0.284 172 S C -0.080 174.671 174.600 0.252 0.000 1.134 172 S CA -0.672 57.547 58.200 0.032 0.000 1.027 172 S CB 0.621 63.836 63.200 0.025 0.000 1.180 172 S HN 0.676 nan 8.310 nan 0.000 0.521 173 D N 0.993 121.539 120.400 0.243 0.000 2.419 173 D HA 0.113 4.753 4.640 -0.000 0.000 0.236 173 D C 0.036 176.416 176.300 0.133 0.000 1.165 173 D CA 0.489 54.610 54.000 0.201 0.000 0.882 173 D CB -0.115 40.753 40.800 0.114 0.000 1.201 173 D HN 0.502 nan 8.370 nan 0.000 0.443 174 R N 1.209 121.752 120.500 0.071 0.000 2.137 174 R HA -0.254 4.086 4.340 -0.000 0.000 0.219 174 R C -0.113 176.239 176.300 0.088 0.000 0.736 174 R CA 0.647 56.785 56.100 0.064 0.000 0.550 174 R CB -1.221 29.112 30.300 0.056 0.000 1.568 174 R HN 0.219 nan 8.270 nan 0.000 0.549 175 R N 0.562 121.127 120.500 0.109 0.000 2.532 175 R HA 0.311 4.651 4.340 -0.000 0.000 0.295 175 R C 0.749 177.109 176.300 0.100 0.000 0.968 175 R CA -0.334 55.831 56.100 0.110 0.000 0.916 175 R CB 1.543 31.918 30.300 0.125 0.000 1.124 175 R HN 0.425 nan 8.270 nan 0.000 0.463 176 G N 0.983 109.838 108.800 0.090 0.000 2.432 176 G HA2 0.274 4.234 3.960 -0.000 0.000 0.239 176 G HA3 0.274 4.234 3.960 -0.000 0.000 0.239 176 G C -0.277 174.674 174.900 0.086 0.000 1.291 176 G CA -0.290 44.854 45.100 0.073 0.000 0.863 176 G HN 0.386 nan 8.290 nan 0.000 0.560 177 V N 1.256 121.205 119.914 0.058 0.000 2.769 177 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 177 V C -0.784 175.323 176.094 0.021 0.000 1.061 177 V CA -1.363 60.983 62.300 0.077 0.000 0.931 177 V CB 2.142 34.020 31.823 0.093 0.000 1.010 177 V HN 0.734 nan 8.190 nan 0.000 0.433 178 N N 4.252 122.982 118.700 0.050 0.000 2.238 178 N HA 0.569 5.309 4.740 -0.000 0.000 0.302 178 N C -1.672 173.769 175.510 -0.115 0.000 1.072 178 N CA -0.400 52.633 53.050 -0.028 0.000 0.792 178 N CB 2.271 40.786 38.487 0.048 0.000 1.425 178 N HN 0.537 nan 8.380 nan 0.000 0.478 179 L N 3.064 124.201 121.223 -0.144 0.000 2.435 179 L HA 0.406 4.746 4.340 -0.000 0.000 0.253 179 L C -2.295 174.485 176.870 -0.149 0.000 1.087 179 L CA -1.689 53.067 54.840 -0.141 0.000 0.950 179 L CB 0.579 42.592 42.059 -0.076 0.000 1.304 179 L HN 0.263 nan 8.230 nan 0.000 0.453 180 P HA 0.166 nan 4.420 nan 0.000 0.264 180 P C 0.966 178.188 177.300 -0.130 0.000 1.183 180 P CA 0.512 63.478 63.100 -0.223 0.000 0.763 180 P CB 0.707 32.179 31.700 -0.379 0.000 0.807 181 G N 1.554 110.250 108.800 -0.174 0.000 2.212 181 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 181 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 181 G C 0.117 174.991 174.900 -0.043 0.000 1.002 181 G CA -0.043 44.866 45.100 -0.319 0.000 0.729 181 G HN 0.650 nan 8.290 nan 0.000 0.517 182 C N 0.407 119.776 119.300 0.114 0.000 2.329 182 C HA 0.492 4.952 4.460 -0.000 0.000 0.329 182 C C 0.271 175.364 174.990 0.172 0.000 1.275 182 C CA -0.871 58.221 59.018 0.123 0.000 1.726 182 C CB 1.246 29.016 27.740 0.049 0.000 2.291 182 C HN 0.417 nan 8.230 nan 0.000 0.514 183 D N 2.603 123.080 120.400 0.130 0.000 2.551 183 D HA 0.214 4.854 4.640 -0.000 0.000 0.223 183 D C 0.438 176.767 176.300 0.048 0.000 1.144 183 D CA 0.220 54.259 54.000 0.065 0.000 1.025 183 D CB 0.196 41.035 40.800 0.065 0.000 1.085 183 D HN 0.272 nan 8.370 nan 0.000 0.506 184 V N 1.828 121.740 119.914 -0.003 0.000 3.178 184 V HA -0.020 4.100 4.120 -0.000 0.000 0.306 184 V C 1.269 177.376 176.094 0.020 0.000 1.107 184 V CA 0.403 62.678 62.300 -0.042 0.000 1.195 184 V CB 0.803 32.487 31.823 -0.231 0.000 0.993 184 V HN 0.516 nan 8.190 nan 0.000 0.493 185 D N 0.256 120.724 120.400 0.113 0.000 2.520 185 D HA 0.169 4.809 4.640 -0.000 0.000 0.223 185 D C 0.276 176.637 176.300 0.102 0.000 1.186 185 D CA -0.426 53.636 54.000 0.105 0.000 0.821 185 D CB -0.218 40.657 40.800 0.124 0.000 1.072 185 D HN 0.363 nan 8.370 nan 0.000 0.518 186 L N 1.604 122.874 121.223 0.078 0.000 2.558 186 L HA 0.075 4.415 4.340 -0.000 0.000 0.301 186 L C -1.518 175.377 176.870 0.041 0.000 1.267 186 L CA -0.764 54.113 54.840 0.062 0.000 0.854 186 L CB -0.089 41.925 42.059 -0.075 0.000 1.103 186 L HN 0.077 nan 8.230 nan 0.000 0.522 187 P HA -0.023 nan 4.420 nan 0.000 0.268 187 P C 0.047 177.368 177.300 0.035 0.000 1.205 187 P CA -0.072 63.052 63.100 0.040 0.000 0.771 187 P CB 0.944 32.670 31.700 0.043 0.000 0.858 188 A N 3.727 126.568 122.820 0.035 0.000 1.903 188 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 188 A C 1.137 178.750 177.584 0.049 0.000 1.191 188 A CA 2.007 54.068 52.037 0.040 0.000 0.638 188 A CB -0.885 18.134 19.000 0.032 0.000 0.823 188 A HN 0.508 nan 8.150 nan 0.000 0.451 189 V N 0.595 120.535 119.914 0.043 0.000 2.444 189 V HA 0.563 4.683 4.120 -0.000 0.000 0.294 189 V C 0.345 176.467 176.094 0.047 0.000 1.022 189 V CA -0.180 62.148 62.300 0.046 0.000 0.850 189 V CB 1.346 33.191 31.823 0.037 0.000 0.992 189 V HN 0.761 nan 8.190 nan 0.000 0.426 190 S N 6.289 122.021 115.700 0.053 0.000 2.625 190 S HA 0.617 5.087 4.470 -0.000 0.000 0.262 190 S C 1.527 176.159 174.600 0.053 0.000 1.223 190 S CA 0.202 58.433 58.200 0.051 0.000 0.993 190 S CB 1.157 64.389 63.200 0.053 0.000 1.051 190 S HN 1.645 nan 8.310 nan 0.000 0.562 191 A N 0.990 123.840 122.820 0.051 0.000 1.835 191 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 191 A C 2.207 179.828 177.584 0.062 0.000 1.199 191 A CA 1.869 53.937 52.037 0.051 0.000 0.615 191 A CB -1.333 17.694 19.000 0.045 0.000 0.838 191 A HN 0.915 nan 8.150 nan 0.000 0.444 192 K N -0.695 119.745 120.400 0.067 0.000 2.074 192 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 192 K C 1.477 178.146 176.600 0.114 0.000 1.048 192 K CA 1.922 58.263 56.287 0.089 0.000 0.926 192 K CB -0.302 32.253 32.500 0.091 0.000 0.713 192 K HN 0.436 nan 8.250 nan 0.000 0.444 193 D N -0.005 120.450 120.400 0.093 0.000 2.123 193 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 193 D C 1.932 178.273 176.300 0.069 0.000 0.992 193 D CA 1.069 55.116 54.000 0.079 0.000 0.833 193 D CB -0.175 40.663 40.800 0.062 0.000 0.954 193 D HN 0.243 nan 8.370 nan 0.000 0.455 194 R N 0.423 120.963 120.500 0.067 0.000 2.120 194 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 194 R C 1.973 178.324 176.300 0.085 0.000 1.123 194 R CA 0.845 56.982 56.100 0.061 0.000 0.975 194 R CB -0.027 30.305 30.300 0.053 0.000 0.866 194 R HN 0.052 nan 8.270 nan 0.000 0.446 195 V N 0.779 120.760 119.914 0.111 0.000 2.407 195 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 195 V C 1.506 177.753 176.094 0.255 0.000 1.041 195 V CA 1.813 64.209 62.300 0.159 0.000 1.040 195 V CB -0.351 31.550 31.823 0.130 0.000 0.671 195 V HN 0.304 nan 8.190 nan 0.000 0.455 196 D N 0.376 120.926 120.400 0.249 0.000 2.144 196 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 196 D C 2.113 178.458 176.300 0.075 0.000 0.984 196 D CA 1.141 55.289 54.000 0.247 0.000 0.834 196 D CB -0.202 40.724 40.800 0.211 0.000 0.955 196 D HN 0.322 nan 8.370 nan 0.000 0.465 197 L N 0.386 121.627 121.223 0.030 0.000 2.141 197 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 197 L C 2.244 179.120 176.870 0.010 0.000 1.094 197 L CA 0.772 55.595 54.840 -0.029 0.000 0.763 197 L CB -0.229 41.817 42.059 -0.021 0.000 0.908 197 L HN -0.053 nan 8.230 nan 0.000 0.437 198 Q N -0.924 118.924 119.800 0.080 0.000 2.369 198 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 198 Q C 1.910 177.987 176.000 0.127 0.000 0.963 198 Q CA 1.109 56.964 55.803 0.087 0.000 0.894 198 Q CB -0.050 28.748 28.738 0.100 0.000 0.965 198 Q HN 0.447 nan 8.270 nan 0.000 0.475 199 F N 0.291 120.242 119.950 0.000 0.000 2.219 199 F HA 0.135 4.662 4.527 0.000 0.000 0.294 199 F C 2.007 177.753 175.800 -0.090 0.000 1.086 199 F CA 1.359 59.342 58.000 -0.028 0.000 1.330 199 F CB -0.461 38.461 39.000 -0.130 0.000 1.047 199 F HN 0.032 nan 8.300 nan 0.000 0.495 200 G N 0.445 109.133 108.800 -0.186 0.000 2.440 200 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 200 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 200 G C 1.693 176.433 174.900 -0.268 0.000 1.154 200 G CA 1.359 46.264 45.100 -0.325 0.000 0.767 200 G HN 0.336 nan 8.290 nan 0.000 0.552 201 V N 0.700 120.515 119.914 -0.165 0.000 2.358 201 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 201 V C 2.634 178.646 176.094 -0.136 0.000 1.047 201 V CA 2.176 64.403 62.300 -0.123 0.000 1.035 201 V CB -0.545 31.238 31.823 -0.066 0.000 0.658 201 V HN 0.463 nan 8.190 nan 0.000 0.452 202 E N -0.272 119.841 120.200 -0.144 0.000 2.153 202 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 202 E C 2.165 178.644 176.600 -0.201 0.000 0.988 202 E CA 0.959 57.280 56.400 -0.132 0.000 0.811 202 E CB -0.089 29.567 29.700 -0.074 0.000 0.746 202 E HN 0.509 nan 8.360 nan 0.000 0.466 203 Q N -0.710 118.880 119.800 -0.350 0.000 2.425 203 Q HA 0.071 4.411 4.340 -0.000 0.000 0.204 203 Q C 0.887 176.745 176.000 -0.236 0.000 0.933 203 Q CA 0.735 56.327 55.803 -0.351 0.000 0.939 203 Q CB 0.999 29.376 28.738 -0.601 0.000 1.044 203 Q HN 0.378 nan 8.270 nan 0.000 0.513 204 G N 1.510 110.189 108.800 -0.201 0.000 2.256 204 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 204 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 204 G C 0.371 175.180 174.900 -0.152 0.000 1.076 204 G CA 0.322 45.332 45.100 -0.150 0.000 0.882 204 G HN 0.332 nan 8.290 nan 0.000 0.497 205 V N -2.985 116.820 119.914 -0.182 0.000 3.096 205 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 205 V C 1.177 177.186 176.094 -0.142 0.000 1.088 205 V CA 0.634 62.829 62.300 -0.175 0.000 1.129 205 V CB 1.067 32.756 31.823 -0.222 0.000 1.014 205 V HN 0.168 nan 8.190 nan 0.000 0.486 206 D N 2.179 122.499 120.400 -0.133 0.000 2.240 206 D HA 0.156 4.796 4.640 -0.000 0.000 0.206 206 D C 0.693 176.940 176.300 -0.088 0.000 0.963 206 D CA 1.460 55.401 54.000 -0.098 0.000 0.863 206 D CB 0.405 41.157 40.800 -0.080 0.000 0.973 206 D HN 0.813 nan 8.370 nan 0.000 0.501 207 M N -0.726 118.798 119.600 -0.128 0.000 2.644 207 M HA 0.427 4.907 4.480 -0.000 0.000 0.273 207 M C -1.934 174.260 176.300 -0.176 0.000 1.253 207 M CA -0.889 54.354 55.300 -0.095 0.000 0.852 207 M CB 2.746 35.344 32.600 -0.002 0.000 1.708 207 M HN -0.404 nan 8.290 nan 0.000 0.471 208 I N 2.186 122.714 120.570 -0.069 0.000 2.433 208 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 208 I C -1.351 174.870 176.117 0.173 0.000 1.001 208 I CA -0.525 60.729 61.300 -0.075 0.000 1.119 208 I CB 1.667 39.636 38.000 -0.052 0.000 1.289 208 I HN 0.594 nan 8.210 nan 0.000 0.438 209 F N 4.422 124.323 119.950 -0.082 0.000 2.309 209 F HA 0.446 4.973 4.527 0.000 0.000 0.366 209 F C 0.893 176.646 175.800 -0.077 0.000 1.104 209 F CA -1.566 56.392 58.000 -0.071 0.000 1.179 209 F CB 0.527 39.489 39.000 -0.064 0.000 1.437 209 F HN 0.458 nan 8.300 nan 0.000 0.528 210 A N 2.468 125.351 122.820 0.106 0.000 2.444 210 A HA 0.385 4.705 4.320 -0.000 0.000 0.273 210 A C 0.689 178.268 177.584 -0.008 0.000 1.136 210 A CA -0.039 52.020 52.037 0.037 0.000 0.799 210 A CB -0.121 18.895 19.000 0.026 0.000 1.081 210 A HN 0.532 nan 8.150 nan 0.000 0.509 211 S N 1.579 117.270 115.700 -0.014 0.000 2.564 211 S HA 0.418 4.888 4.470 -0.000 0.000 0.278 211 S C -0.055 174.543 174.600 -0.003 0.000 1.333 211 S CA -0.074 58.047 58.200 -0.132 0.000 1.048 211 S CB -0.301 62.841 63.200 -0.096 0.000 0.900 211 S HN 0.746 nan 8.310 nan 0.000 0.505 212 F N 0.263 120.210 119.950 -0.005 0.000 3.004 212 F HA -0.169 4.358 4.527 -0.000 0.000 0.264 212 F C 0.191 175.974 175.800 -0.028 0.000 0.979 212 F CA -0.200 57.788 58.000 -0.021 0.000 0.896 212 F CB -1.649 37.334 39.000 -0.027 0.000 0.813 212 F HN 0.358 nan 8.300 nan 0.000 0.804 213 I N 0.934 121.543 120.570 0.066 0.000 2.496 213 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 213 I C 1.348 177.479 176.117 0.024 0.000 1.080 213 I CA 0.320 61.643 61.300 0.038 0.000 1.404 213 I CB 1.252 39.255 38.000 0.005 0.000 1.403 213 I HN 0.383 nan 8.210 nan 0.000 0.539 214 R N 2.809 123.317 120.500 0.013 0.000 2.383 214 R HA 0.173 4.513 4.340 -0.000 0.000 0.205 214 R C 0.021 176.309 176.300 -0.021 0.000 0.875 214 R CA 0.118 56.208 56.100 -0.016 0.000 1.039 214 R CB 0.357 30.641 30.300 -0.027 0.000 1.267 214 R HN 0.687 nan 8.270 nan 0.000 0.635 215 S N -0.501 115.194 115.700 -0.009 0.000 2.599 215 S HA 0.611 5.081 4.470 -0.000 0.000 0.287 215 S C 0.518 175.115 174.600 -0.004 0.000 1.105 215 S CA -0.523 57.672 58.200 -0.008 0.000 0.899 215 S CB 1.964 65.161 63.200 -0.005 0.000 1.100 215 S HN 0.102 nan 8.310 nan 0.000 0.482 216 A N 0.677 123.494 122.820 -0.005 0.000 1.933 216 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 216 A C 1.884 179.468 177.584 0.000 0.000 1.175 216 A CA 1.809 53.844 52.037 -0.004 0.000 0.628 216 A CB -0.911 18.086 19.000 -0.005 0.000 0.814 216 A HN 0.964 nan 8.150 nan 0.000 0.444 217 E N -0.223 119.978 120.200 0.001 0.000 2.118 217 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 217 E C 2.140 178.744 176.600 0.007 0.000 0.992 217 E CA 1.494 57.896 56.400 0.004 0.000 0.804 217 E CB -0.147 29.556 29.700 0.005 0.000 0.741 217 E HN 0.761 nan 8.360 nan 0.000 0.458 218 Q N -0.275 119.530 119.800 0.009 0.000 2.170 218 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 218 Q C 2.339 178.347 176.000 0.013 0.000 0.976 218 Q CA 1.420 57.231 55.803 0.014 0.000 0.858 218 Q CB 0.109 28.858 28.738 0.018 0.000 0.907 218 Q HN 0.264 nan 8.270 nan 0.000 0.433 219 V N 0.558 120.477 119.914 0.008 0.000 2.343 219 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 219 V C 2.294 178.392 176.094 0.006 0.000 1.051 219 V CA 1.943 64.247 62.300 0.007 0.000 1.036 219 V CB -1.186 30.639 31.823 0.002 0.000 0.654 219 V HN 0.490 nan 8.190 nan 0.000 0.451 220 G N -0.310 108.494 108.800 0.006 0.000 2.432 220 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 220 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 220 G C 1.210 176.115 174.900 0.008 0.000 1.135 220 G CA 0.981 46.085 45.100 0.006 0.000 0.767 220 G HN 0.506 nan 8.290 nan 0.000 0.550 221 D N 0.155 120.562 120.400 0.011 0.000 2.144 221 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 221 D C 2.755 179.063 176.300 0.013 0.000 0.978 221 D CA 0.521 54.529 54.000 0.014 0.000 0.833 221 D CB -0.219 40.592 40.800 0.018 0.000 0.961 221 D HN 0.229 nan 8.370 nan 0.000 0.470 222 V N 0.931 120.853 119.914 0.012 0.000 2.358 222 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 222 V C 2.499 178.595 176.094 0.003 0.000 1.047 222 V CA 1.324 63.629 62.300 0.008 0.000 1.035 222 V CB -0.399 31.429 31.823 0.008 0.000 0.658 222 V HN 0.038 nan 8.190 nan 0.000 0.452 223 R N 1.017 121.518 120.500 0.003 0.000 2.096 223 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 223 R C 2.208 178.508 176.300 0.000 0.000 1.139 223 R CA 1.896 57.996 56.100 -0.000 0.000 0.952 223 R CB -0.411 29.889 30.300 0.001 0.000 0.854 223 R HN 0.476 nan 8.270 nan 0.000 0.436 224 K N -0.515 119.888 120.400 0.004 0.000 2.097 224 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 224 K C 2.080 178.685 176.600 0.008 0.000 1.050 224 K CA 1.203 57.494 56.287 0.006 0.000 0.938 224 K CB -0.167 32.338 32.500 0.009 0.000 0.718 224 K HN 0.283 nan 8.250 nan 0.000 0.442 225 A N 1.398 124.223 122.820 0.009 0.000 1.972 225 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 225 A C 2.032 179.619 177.584 0.006 0.000 1.169 225 A CA 1.210 53.255 52.037 0.012 0.000 0.635 225 A CB -0.525 18.483 19.000 0.014 0.000 0.810 225 A HN 0.167 nan 8.150 nan 0.000 0.446 226 L N -1.397 119.824 121.223 -0.003 0.000 2.313 226 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 226 L C 1.563 178.428 176.870 -0.008 0.000 1.119 226 L CA 0.405 55.237 54.840 -0.013 0.000 0.809 226 L CB -0.942 41.103 42.059 -0.022 0.000 0.933 226 L HN 0.643 nan 8.230 nan 0.000 0.449 227 G N 0.345 109.144 108.800 -0.002 0.000 2.750 227 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.228 227 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.228 227 G C -1.857 173.041 174.900 -0.003 0.000 1.367 227 G CA -0.164 44.937 45.100 0.001 0.000 0.871 227 G HN 0.120 nan 8.290 nan 0.000 0.560 228 P HA -0.011 nan 4.420 nan 0.000 0.221 228 P C 1.318 178.615 177.300 -0.005 0.000 1.150 228 P CA 1.467 64.566 63.100 -0.002 0.000 0.800 228 P CB 0.029 31.730 31.700 0.001 0.000 0.787 229 K N -0.412 119.983 120.400 -0.008 0.000 2.439 229 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 229 K C 1.652 178.239 176.600 -0.023 0.000 1.041 229 K CA 0.971 57.250 56.287 -0.014 0.000 0.970 229 K CB -0.231 32.261 32.500 -0.013 0.000 0.773 229 K HN 0.176 nan 8.250 nan 0.000 0.479 230 G N 1.579 110.365 108.800 -0.023 0.000 3.993 230 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.294 230 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.294 230 G C 0.940 175.826 174.900 -0.024 0.000 1.043 230 G CA -0.466 44.615 45.100 -0.032 0.000 0.839 230 G HN 0.174 nan 8.290 nan 0.000 0.516 231 R N -0.221 120.269 120.500 -0.016 0.000 2.193 231 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 231 R C 0.275 176.569 176.300 -0.010 0.000 1.110 231 R CA 1.302 57.396 56.100 -0.010 0.000 0.988 231 R CB -0.037 30.260 30.300 -0.005 0.000 0.871 231 R HN 0.037 nan 8.270 nan 0.000 0.458 232 D N 0.841 121.232 120.400 -0.015 0.000 2.349 232 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 232 D C 0.484 176.771 176.300 -0.021 0.000 1.063 232 D CA 0.121 54.112 54.000 -0.014 0.000 0.847 232 D CB 0.288 41.080 40.800 -0.013 0.000 0.933 232 D HN 0.248 nan 8.370 nan 0.000 0.513 233 I N 1.375 121.927 120.570 -0.029 0.000 2.474 233 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 233 I C 0.784 176.887 176.117 -0.022 0.000 1.048 233 I CA -0.254 61.023 61.300 -0.038 0.000 1.383 233 I CB 0.866 38.831 38.000 -0.057 0.000 1.412 233 I HN -0.346 nan 8.210 nan 0.000 0.531 234 M N 6.445 126.037 119.600 -0.013 0.000 2.250 234 M HA 0.378 4.858 4.480 -0.000 0.000 0.344 234 M C -0.451 175.861 176.300 0.020 0.000 1.150 234 M CA 0.002 55.307 55.300 0.008 0.000 1.147 234 M CB 1.024 33.639 32.600 0.025 0.000 1.498 234 M HN 0.397 nan 8.290 nan 0.000 0.461 235 I N 4.175 124.760 120.570 0.025 0.000 2.359 235 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 235 I C -0.676 175.468 176.117 0.045 0.000 1.018 235 I CA -0.587 60.734 61.300 0.034 0.000 1.173 235 I CB 0.826 38.835 38.000 0.015 0.000 1.326 235 I HN 0.453 nan 8.210 nan 0.000 0.462 236 I N 5.615 126.240 120.570 0.092 0.000 2.304 236 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 236 I C 0.170 176.285 176.117 -0.003 0.000 1.018 236 I CA -0.482 60.841 61.300 0.038 0.000 1.260 236 I CB 0.915 38.938 38.000 0.039 0.000 1.390 236 I HN 0.516 nan 8.210 nan 0.000 0.475 237 C N 6.688 125.966 119.300 -0.038 0.000 2.482 237 C HA 0.220 4.680 4.460 -0.000 0.000 0.378 237 C C 0.980 175.914 174.990 -0.093 0.000 1.284 237 C CA -0.921 58.068 59.018 -0.047 0.000 1.826 237 C CB -0.679 27.041 27.740 -0.033 0.000 2.473 237 C HN 0.586 nan 8.230 nan 0.000 0.562 238 K N 3.711 124.046 120.400 -0.109 0.000 2.310 238 K HA 0.332 4.652 4.320 -0.000 0.000 0.290 238 K C -0.265 176.252 176.600 -0.138 0.000 1.077 238 K CA -0.097 56.094 56.287 -0.160 0.000 0.922 238 K CB 0.408 32.783 32.500 -0.209 0.000 1.057 238 K HN 0.517 nan 8.250 nan 0.000 0.479 239 I N 4.257 124.760 120.570 -0.111 0.000 2.291 239 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 239 I C 0.740 176.815 176.117 -0.069 0.000 1.064 239 I CA 0.340 61.598 61.300 -0.070 0.000 1.269 239 I CB 0.466 38.436 38.000 -0.050 0.000 1.418 239 I HN 0.720 nan 8.210 nan 0.000 0.485 240 E N 4.466 124.637 120.200 -0.049 0.000 2.562 240 E HA 0.086 4.436 4.350 -0.000 0.000 0.214 240 E C -0.242 176.424 176.600 0.110 0.000 0.979 240 E CA -0.116 56.278 56.400 -0.009 0.000 1.002 240 E CB 0.536 30.142 29.700 -0.156 0.000 1.048 240 E HN 0.784 nan 8.360 nan 0.000 0.488 241 N N -1.274 117.481 118.700 0.091 0.000 3.039 241 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 241 N C 0.514 176.064 175.510 0.066 0.000 1.497 241 N CA -0.721 52.393 53.050 0.108 0.000 0.861 241 N CB 0.208 38.756 38.487 0.101 0.000 1.479 241 N HN -0.039 nan 8.380 nan 0.000 0.547 242 H N -2.015 117.071 119.070 0.025 0.000 2.421 242 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 242 H C 1.051 176.387 175.328 0.014 0.000 1.087 242 H CA 1.456 57.513 56.048 0.015 0.000 1.330 242 H CB -0.053 29.715 29.762 0.010 0.000 1.388 242 H HN 0.595 nan 8.280 nan 0.000 0.526 243 Q N 0.629 120.111 119.800 -0.530 0.000 2.079 243 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 243 Q C 2.811 178.735 176.000 -0.126 0.000 0.974 243 Q CA 1.087 56.694 55.803 -0.326 0.000 0.840 243 Q CB -0.207 28.331 28.738 -0.333 0.000 0.898 243 Q HN 0.707 nan 8.270 nan 0.000 0.430 244 G N 0.460 109.207 108.800 -0.089 0.000 2.440 244 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 244 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 244 G C 1.515 176.399 174.900 -0.027 0.000 1.154 244 G CA 0.980 46.056 45.100 -0.040 0.000 0.767 244 G HN 0.210 nan 8.290 nan 0.000 0.552 245 V N 0.372 120.278 119.914 -0.014 0.000 2.358 245 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 245 V C 2.730 178.826 176.094 0.003 0.000 1.047 245 V CA 2.171 64.473 62.300 0.003 0.000 1.035 245 V CB -0.366 31.474 31.823 0.029 0.000 0.658 245 V HN 0.409 nan 8.190 nan 0.000 0.452 246 Q N 1.049 120.850 119.800 0.003 0.000 2.050 246 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 246 Q C 1.636 177.633 176.000 -0.006 0.000 0.980 246 Q CA 1.751 57.558 55.803 0.007 0.000 0.840 246 Q CB -0.265 28.481 28.738 0.013 0.000 0.898 246 Q HN 0.625 nan 8.270 nan 0.000 0.424 247 N N 0.140 118.829 118.700 -0.018 0.000 2.313 247 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 247 N C 0.915 176.416 175.510 -0.016 0.000 1.141 247 N CA 0.041 53.081 53.050 -0.017 0.000 0.830 247 N CB 0.164 38.638 38.487 -0.022 0.000 1.008 247 N HN 0.254 nan 8.380 nan 0.000 0.481 248 I N 1.668 122.229 120.570 -0.015 0.000 2.194 248 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 248 I C 1.395 177.502 176.117 -0.016 0.000 1.093 248 I CA 1.656 62.946 61.300 -0.016 0.000 1.355 248 I CB -0.041 37.950 38.000 -0.015 0.000 1.046 248 I HN 0.015 nan 8.210 nan 0.000 0.413 249 D N -0.094 120.298 120.400 -0.014 0.000 2.104 249 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 249 D C 2.455 178.746 176.300 -0.014 0.000 0.994 249 D CA 1.952 55.943 54.000 -0.015 0.000 0.830 249 D CB -0.430 40.361 40.800 -0.014 0.000 0.959 249 D HN 0.534 nan 8.370 nan 0.000 0.452 250 S N 0.150 115.842 115.700 -0.013 0.000 2.406 250 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 250 S C 2.286 176.879 174.600 -0.012 0.000 1.020 250 S CA 0.329 58.522 58.200 -0.012 0.000 0.965 250 S CB -0.496 62.698 63.200 -0.010 0.000 0.798 250 S HN 0.235 nan 8.310 nan 0.000 0.488 251 I N 1.421 121.983 120.570 -0.013 0.000 2.252 251 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 251 I C 2.355 178.463 176.117 -0.015 0.000 1.102 251 I CA 1.191 62.483 61.300 -0.014 0.000 1.385 251 I CB -0.377 37.613 38.000 -0.017 0.000 1.064 251 I HN 0.259 nan 8.210 nan 0.000 0.414 252 I N 0.698 121.258 120.570 -0.017 0.000 2.286 252 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 252 I C 2.583 178.691 176.117 -0.014 0.000 1.115 252 I CA 1.291 62.581 61.300 -0.018 0.000 1.392 252 I CB -0.279 37.710 38.000 -0.019 0.000 1.065 252 I HN 0.253 nan 8.210 nan 0.000 0.418 253 E N 1.245 121.437 120.200 -0.013 0.000 2.085 253 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 253 E C 1.996 178.592 176.600 -0.008 0.000 0.994 253 E CA 1.553 57.946 56.400 -0.010 0.000 0.801 253 E CB 0.072 29.766 29.700 -0.010 0.000 0.743 253 E HN 0.330 nan 8.360 nan 0.000 0.453 254 E N 0.216 120.412 120.200 -0.007 0.000 2.250 254 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 254 E C 0.956 177.554 176.600 -0.004 0.000 0.986 254 E CA 0.678 57.076 56.400 -0.004 0.000 0.849 254 E CB -0.057 29.641 29.700 -0.003 0.000 0.797 254 E HN 0.305 nan 8.360 nan 0.000 0.482 255 S N 0.779 116.475 115.700 -0.006 0.000 2.634 255 S HA 0.144 4.614 4.470 -0.000 0.000 0.261 255 S C 0.570 175.168 174.600 -0.003 0.000 1.271 255 S CA -0.468 57.729 58.200 -0.005 0.000 0.985 255 S CB 1.024 64.217 63.200 -0.010 0.000 0.968 255 S HN -0.126 nan 8.310 nan 0.000 0.568 256 D N 0.046 120.446 120.400 0.001 0.000 2.398 256 D HA 0.367 5.007 4.640 -0.000 0.000 0.210 256 D C 0.711 177.011 176.300 -0.000 0.000 1.094 256 D CA 0.612 54.614 54.000 0.003 0.000 0.839 256 D CB 0.591 41.398 40.800 0.011 0.000 0.963 256 D HN 0.806 nan 8.370 nan 0.000 0.506 257 G N 0.173 108.967 108.800 -0.011 0.000 2.313 257 G HA2 0.330 4.290 3.960 -0.000 0.000 0.296 257 G HA3 0.330 4.290 3.960 -0.000 0.000 0.296 257 G C -1.901 172.969 174.900 -0.049 0.000 1.356 257 G CA -0.708 44.376 45.100 -0.027 0.000 0.833 257 G HN -0.068 nan 8.290 nan 0.000 0.552 258 I N 0.349 120.875 120.570 -0.074 0.000 2.828 258 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 258 I C -0.319 175.707 176.117 -0.151 0.000 1.101 258 I CA -0.859 60.384 61.300 -0.096 0.000 1.031 258 I CB 2.108 40.067 38.000 -0.068 0.000 1.231 258 I HN 0.724 nan 8.210 nan 0.000 0.427 259 M N 4.883 124.375 119.600 -0.180 0.000 2.197 259 M HA 0.449 4.929 4.480 -0.000 0.000 0.301 259 M C -1.671 174.536 176.300 -0.155 0.000 0.987 259 M CA -0.676 54.488 55.300 -0.226 0.000 0.921 259 M CB 1.723 34.107 32.600 -0.359 0.000 1.569 259 M HN 0.244 nan 8.290 nan 0.000 0.431 260 V N 5.014 124.855 119.914 -0.122 0.000 2.338 260 V HA 0.316 4.436 4.120 -0.000 0.000 0.255 260 V C 0.602 176.646 176.094 -0.085 0.000 1.082 260 V CA -0.409 61.840 62.300 -0.084 0.000 0.951 260 V CB 0.244 32.033 31.823 -0.056 0.000 1.102 260 V HN 0.869 nan 8.190 nan 0.000 0.489 261 A N 5.291 128.057 122.820 -0.090 0.000 2.805 261 A HA 0.375 4.695 4.320 -0.000 0.000 0.301 261 A C 1.460 179.018 177.584 -0.043 0.000 1.557 261 A CA -0.408 51.579 52.037 -0.082 0.000 1.254 261 A CB -0.259 18.669 19.000 -0.120 0.000 1.114 261 A HN 0.852 nan 8.150 nan 0.000 0.553 262 R N 1.663 122.144 120.500 -0.031 0.000 2.096 262 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 262 R C 2.322 178.624 176.300 0.004 0.000 1.139 262 R CA 2.197 58.290 56.100 -0.011 0.000 0.952 262 R CB -0.388 29.905 30.300 -0.011 0.000 0.854 262 R HN 0.678 nan 8.270 nan 0.000 0.436 263 G N 0.535 109.338 108.800 0.004 0.000 2.418 263 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 263 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 263 G C 0.902 175.827 174.900 0.041 0.000 1.158 263 G CA 1.034 46.146 45.100 0.020 0.000 0.771 263 G HN 0.281 nan 8.290 nan 0.000 0.545 264 D N 0.468 120.890 120.400 0.036 0.000 2.123 264 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 264 D C 2.604 178.956 176.300 0.087 0.000 0.976 264 D CA 0.477 54.522 54.000 0.075 0.000 0.831 264 D CB 0.021 40.840 40.800 0.032 0.000 0.974 264 D HN 0.277 nan 8.370 nan 0.000 0.469 265 L N 0.945 122.200 121.223 0.053 0.000 2.141 265 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 265 L C 2.586 179.493 176.870 0.062 0.000 1.094 265 L CA 1.096 55.971 54.840 0.058 0.000 0.763 265 L CB -0.461 41.617 42.059 0.032 0.000 0.908 265 L HN 0.059 nan 8.230 nan 0.000 0.437 266 G N -0.903 107.929 108.800 0.052 0.000 2.559 266 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 266 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 266 G C 1.538 176.481 174.900 0.071 0.000 1.126 266 G CA 0.422 45.551 45.100 0.049 0.000 0.778 266 G HN 0.192 nan 8.290 nan 0.000 0.543 267 V N 1.274 121.248 119.914 0.100 0.000 2.407 267 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 267 V C 2.375 178.575 176.094 0.175 0.000 1.055 267 V CA 2.369 64.761 62.300 0.155 0.000 1.049 267 V CB -0.252 31.675 31.823 0.174 0.000 0.662 267 V HN 0.798 nan 8.190 nan 0.000 0.455 268 E N -1.247 119.014 120.200 0.102 0.000 2.630 268 E HA 0.369 4.719 4.350 -0.000 0.000 0.218 268 E C -0.007 176.609 176.600 0.028 0.000 0.977 268 E CA -0.112 56.319 56.400 0.050 0.000 1.038 268 E CB 0.346 30.047 29.700 0.002 0.000 1.051 268 E HN 0.519 nan 8.360 nan 0.000 0.487 269 I N 1.522 122.117 120.570 0.041 0.000 2.545 269 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 269 I C -2.523 173.607 176.117 0.022 0.000 1.040 269 I CA -3.083 58.232 61.300 0.026 0.000 1.068 269 I CB 2.207 40.228 38.000 0.036 0.000 1.251 269 I HN -0.176 nan 8.210 nan 0.000 0.424 270 P HA 0.069 nan 4.420 nan 0.000 0.267 270 P C 0.524 177.829 177.300 0.009 0.000 1.209 270 P CA -0.006 63.098 63.100 0.007 0.000 0.763 270 P CB 0.956 32.657 31.700 0.002 0.000 0.816 271 A N 5.152 127.976 122.820 0.007 0.000 1.929 271 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 271 A C 1.957 179.545 177.584 0.007 0.000 1.211 271 A CA 2.214 54.255 52.037 0.007 0.000 0.657 271 A CB -1.100 17.902 19.000 0.003 0.000 0.827 271 A HN 0.690 nan 8.150 nan 0.000 0.462 272 E N 0.212 120.415 120.200 0.005 0.000 2.209 272 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 272 E C 1.676 178.280 176.600 0.007 0.000 0.993 272 E CA 1.663 58.066 56.400 0.005 0.000 0.819 272 E CB -0.394 29.308 29.700 0.003 0.000 0.745 272 E HN 0.730 nan 8.360 nan 0.000 0.477 273 K N 0.562 120.966 120.400 0.008 0.000 2.186 273 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 273 K C 2.264 178.871 176.600 0.012 0.000 1.052 273 K CA 0.747 57.040 56.287 0.009 0.000 0.965 273 K CB 0.199 32.705 32.500 0.010 0.000 0.746 273 K HN -0.036 nan 8.250 nan 0.000 0.457 274 V N 1.152 121.073 119.914 0.013 0.000 2.407 274 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 274 V C 2.206 178.306 176.094 0.009 0.000 1.055 274 V CA 1.366 63.674 62.300 0.013 0.000 1.049 274 V CB -0.287 31.544 31.823 0.013 0.000 0.662 274 V HN 0.059 nan 8.190 nan 0.000 0.455 275 V N -0.249 119.671 119.914 0.010 0.000 2.295 275 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 275 V C 2.401 178.502 176.094 0.011 0.000 1.049 275 V CA 2.003 64.310 62.300 0.011 0.000 1.024 275 V CB -0.392 31.438 31.823 0.012 0.000 0.648 275 V HN 0.424 nan 8.190 nan 0.000 0.447 276 V N 0.180 120.099 119.914 0.009 0.000 2.427 276 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 276 V C 2.656 178.754 176.094 0.006 0.000 1.051 276 V CA 1.709 64.014 62.300 0.007 0.000 1.048 276 V CB -1.032 30.794 31.823 0.005 0.000 0.666 276 V HN 0.547 nan 8.190 nan 0.000 0.456 277 A N -0.604 122.221 122.820 0.008 0.000 1.902 277 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 277 A C 2.262 179.847 177.584 0.003 0.000 1.181 277 A CA 2.052 54.093 52.037 0.007 0.000 0.623 277 A CB -0.543 18.463 19.000 0.011 0.000 0.818 277 A HN 0.585 nan 8.150 nan 0.000 0.443 278 Q N -0.088 119.714 119.800 0.004 0.000 2.096 278 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 278 Q C 1.927 177.932 176.000 0.008 0.000 0.982 278 Q CA 2.009 57.813 55.803 0.002 0.000 0.850 278 Q CB -0.137 28.604 28.738 0.005 0.000 0.901 278 Q HN 0.709 nan 8.270 nan 0.000 0.422 279 K N 0.029 120.436 120.400 0.013 0.000 2.057 279 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 279 K C 2.111 178.715 176.600 0.006 0.000 1.049 279 K CA 1.465 57.761 56.287 0.015 0.000 0.931 279 K CB -0.108 32.399 32.500 0.011 0.000 0.714 279 K HN 0.281 nan 8.250 nan 0.000 0.440 280 I N 1.282 121.852 120.570 -0.000 0.000 2.163 280 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 280 I C 2.220 178.333 176.117 -0.006 0.000 1.081 280 I CA 1.234 62.531 61.300 -0.006 0.000 1.353 280 I CB -0.351 37.646 38.000 -0.005 0.000 1.054 280 I HN 0.106 nan 8.210 nan 0.000 0.407 281 L N 0.378 121.597 121.223 -0.006 0.000 2.083 281 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 281 L C 2.548 179.414 176.870 -0.008 0.000 1.083 281 L CA 1.476 56.309 54.840 -0.011 0.000 0.752 281 L CB -0.581 41.468 42.059 -0.018 0.000 0.899 281 L HN 0.272 nan 8.230 nan 0.000 0.433 282 I N -0.529 120.042 120.570 0.003 0.000 2.202 282 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 282 I C 2.636 178.773 176.117 0.032 0.000 1.091 282 I CA 1.089 62.400 61.300 0.019 0.000 1.368 282 I CB -0.195 37.827 38.000 0.037 0.000 1.058 282 I HN 0.165 nan 8.210 nan 0.000 0.410 283 S N 0.625 116.338 115.700 0.022 0.000 2.382 283 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 283 S C 1.940 176.537 174.600 -0.004 0.000 1.027 283 S CA 1.231 59.437 58.200 0.009 0.000 0.991 283 S CB -0.173 63.013 63.200 -0.024 0.000 0.823 283 S HN 0.363 nan 8.310 nan 0.000 0.469 284 K N 0.260 120.654 120.400 -0.010 0.000 2.097 284 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 284 K C 2.274 178.865 176.600 -0.015 0.000 1.049 284 K CA 1.223 57.500 56.287 -0.016 0.000 0.933 284 K CB -0.315 32.175 32.500 -0.017 0.000 0.717 284 K HN 0.338 nan 8.250 nan 0.000 0.442 285 C N 0.894 120.189 119.300 -0.009 0.000 2.457 285 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 285 C C 2.199 177.187 174.990 -0.005 0.000 1.309 285 C CA 0.565 59.576 59.018 -0.011 0.000 1.735 285 C CB -1.169 26.563 27.740 -0.014 0.000 1.992 285 C HN 0.534 nan 8.230 nan 0.000 0.493 286 N N 0.683 119.393 118.700 0.017 0.000 2.043 286 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 286 N C 1.557 177.062 175.510 -0.008 0.000 1.037 286 N CA 1.494 54.567 53.050 0.038 0.000 0.851 286 N CB -0.148 38.418 38.487 0.132 0.000 1.027 286 N HN 0.291 nan 8.380 nan 0.000 0.422 287 V N 1.268 121.168 119.914 -0.023 0.000 2.407 287 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 287 V C 2.263 178.321 176.094 -0.060 0.000 1.055 287 V CA 1.805 64.070 62.300 -0.058 0.000 1.049 287 V CB -0.805 30.987 31.823 -0.052 0.000 0.662 287 V HN 0.360 nan 8.190 nan 0.000 0.455 288 A N -0.411 122.386 122.820 -0.039 0.000 2.014 288 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 288 A C 2.034 179.598 177.584 -0.033 0.000 1.163 288 A CA 1.270 53.287 52.037 -0.032 0.000 0.652 288 A CB -0.594 18.392 19.000 -0.023 0.000 0.808 288 A HN 1.344 nan 8.150 nan 0.000 0.449 289 G N -0.977 107.800 108.800 -0.038 0.000 2.171 289 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.238 289 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.238 289 G C -0.088 174.802 174.900 -0.016 0.000 1.039 289 G CA 0.470 45.550 45.100 -0.033 0.000 0.759 289 G HN 0.596 nan 8.290 nan 0.000 0.501 290 K N 0.777 121.168 120.400 -0.016 0.000 2.316 290 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 290 K C -2.459 174.131 176.600 -0.016 0.000 0.934 290 K CA -2.191 54.089 56.287 -0.012 0.000 0.802 290 K CB 2.781 35.272 32.500 -0.013 0.000 1.171 290 K HN 0.004 nan 8.250 nan 0.000 0.426 291 P HA -0.052 nan 4.420 nan 0.000 0.266 291 P C -0.824 176.452 177.300 -0.040 0.000 1.195 291 P CA -0.177 62.910 63.100 -0.022 0.000 0.768 291 P CB 0.834 32.527 31.700 -0.012 0.000 0.838 292 V N 5.042 124.929 119.914 -0.046 0.000 2.577 292 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 292 V C -0.532 175.515 176.094 -0.078 0.000 1.042 292 V CA -0.987 61.276 62.300 -0.062 0.000 0.872 292 V CB 1.399 33.199 31.823 -0.039 0.000 0.998 292 V HN 0.303 nan 8.190 nan 0.000 0.423 293 I N 6.455 126.953 120.570 -0.121 0.000 2.354 293 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 293 I C -0.005 176.043 176.117 -0.115 0.000 0.989 293 I CA -0.375 60.845 61.300 -0.133 0.000 1.188 293 I CB 1.537 39.398 38.000 -0.230 0.000 1.342 293 I HN 0.620 nan 8.210 nan 0.000 0.457 294 C N 5.848 125.099 119.300 -0.082 0.000 2.373 294 C HA 0.630 5.090 4.460 -0.000 0.000 0.354 294 C C 1.357 176.304 174.990 -0.072 0.000 1.249 294 C CA -0.137 58.842 59.018 -0.064 0.000 1.784 294 C CB -0.344 27.369 27.740 -0.044 0.000 2.408 294 C HN 0.970 nan 8.230 nan 0.000 0.542 295 A N 4.242 127.015 122.820 -0.078 0.000 2.013 295 A HA 0.310 4.630 4.320 -0.000 0.000 0.204 295 A C 1.046 178.603 177.584 -0.045 0.000 1.262 295 A CA 0.921 52.913 52.037 -0.075 0.000 0.800 295 A CB -0.413 18.515 19.000 -0.118 0.000 0.909 295 A HN 0.869 nan 8.150 nan 0.000 0.472 296 T N -2.823 111.709 114.554 -0.037 0.000 2.952 296 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 296 T C -0.345 174.344 174.700 -0.017 0.000 1.024 296 T CA -0.329 61.758 62.100 -0.021 0.000 1.029 296 T CB 1.050 69.909 68.868 -0.015 0.000 1.094 296 T HN 0.393 nan 8.240 nan 0.000 0.515 297 Q N 0.569 120.361 119.800 -0.013 0.000 2.447 297 Q HA -0.135 4.205 4.340 -0.000 0.000 0.348 297 Q C -0.688 175.297 176.000 -0.025 0.000 1.421 297 Q CA 0.398 56.191 55.803 -0.017 0.000 0.978 297 Q CB -1.369 27.363 28.738 -0.011 0.000 1.191 297 Q HN 0.606 nan 8.270 nan 0.000 0.371 298 M N 1.013 120.596 119.600 -0.029 0.000 2.205 298 M HA 0.278 4.758 4.480 -0.000 0.000 0.344 298 M C 0.688 176.959 176.300 -0.049 0.000 1.085 298 M CA -0.502 54.776 55.300 -0.036 0.000 1.001 298 M CB 1.322 33.904 32.600 -0.030 0.000 1.626 298 M HN 0.477 nan 8.290 nan 0.000 0.442 299 L N 1.826 123.008 121.223 -0.067 0.000 3.737 299 L HA -0.318 4.022 4.340 -0.000 0.000 0.418 299 L C 1.447 178.265 176.870 -0.087 0.000 1.216 299 L CA 0.378 55.159 54.840 -0.098 0.000 0.915 299 L CB -1.525 40.469 42.059 -0.108 0.000 1.834 299 L HN 0.802 nan 8.230 nan 0.000 0.943 300 E N 1.238 121.396 120.200 -0.070 0.000 2.095 300 E HA -0.342 4.008 4.350 -0.000 0.000 0.212 300 E C 1.970 178.521 176.600 -0.081 0.000 1.044 300 E CA 2.553 58.914 56.400 -0.066 0.000 0.857 300 E CB -0.029 29.645 29.700 -0.043 0.000 0.764 300 E HN 0.739 nan 8.360 nan 0.000 0.462 301 S N -0.451 115.211 115.700 -0.064 0.000 2.474 301 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 301 S C 1.889 176.460 174.600 -0.048 0.000 0.997 301 S CA 0.940 59.115 58.200 -0.042 0.000 0.949 301 S CB -0.165 63.021 63.200 -0.024 0.000 0.766 301 S HN 0.308 nan 8.310 nan 0.000 0.517 302 M N 1.530 121.083 119.600 -0.077 0.000 2.686 302 M HA -0.011 4.469 4.480 -0.000 0.000 0.246 302 M C 1.409 177.716 176.300 0.012 0.000 1.096 302 M CA 0.702 55.975 55.300 -0.045 0.000 1.076 302 M CB -0.632 31.918 32.600 -0.084 0.000 1.504 302 M HN 0.437 nan 8.290 nan 0.000 0.524 303 T N -0.525 113.940 114.554 -0.148 0.000 2.788 303 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 303 T C 0.804 175.309 174.700 -0.325 0.000 1.044 303 T CA 1.412 63.301 62.100 -0.353 0.000 1.139 303 T CB -0.102 68.324 68.868 -0.737 0.000 0.867 303 T HN 0.419 nan 8.240 nan 0.000 0.454 304 Y N 0.302 120.690 120.300 0.148 0.000 2.430 304 Y HA 0.404 4.955 4.550 0.000 0.000 0.254 304 Y C 0.633 176.714 175.900 0.302 0.000 1.088 304 Y CA -1.384 56.816 58.100 0.166 0.000 1.267 304 Y CB -0.144 38.364 38.460 0.081 0.000 1.204 304 Y HN 0.139 nan 8.280 nan 0.000 0.515 305 N N 2.942 121.831 118.700 0.316 0.000 2.405 305 N HA 0.180 4.920 4.740 -0.000 0.000 0.299 305 N C -2.113 173.281 175.510 -0.193 0.000 1.075 305 N CA -1.737 51.394 53.050 0.135 0.000 0.884 305 N CB 1.613 40.128 38.487 0.045 0.000 1.194 305 N HN -0.158 nan 8.380 nan 0.000 0.491 306 P HA -0.093 nan 4.420 nan 0.000 0.230 306 P C -0.776 176.297 177.300 -0.378 0.000 1.158 306 P CA 1.092 63.644 63.100 -0.913 0.000 0.769 306 P CB 0.321 31.645 31.700 -0.626 0.000 0.807 307 R N -0.032 120.336 120.500 -0.220 0.000 2.673 307 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 307 R C -3.009 173.185 176.300 -0.176 0.000 0.991 307 R CA -2.432 53.580 56.100 -0.146 0.000 0.896 307 R CB 1.107 31.373 30.300 -0.055 0.000 1.201 307 R HN -0.118 nan 8.270 nan 0.000 0.457 308 P HA 0.086 nan 4.420 nan 0.000 0.282 308 P C -0.311 176.883 177.300 -0.176 0.000 1.287 308 P CA -0.284 62.657 63.100 -0.265 0.000 0.792 308 P CB 0.898 32.330 31.700 -0.447 0.000 1.163 309 T N -2.635 111.843 114.554 -0.127 0.000 2.874 309 T HA 0.225 4.575 4.350 -0.000 0.000 0.281 309 T C 1.331 175.989 174.700 -0.071 0.000 0.994 309 T CA -0.669 61.386 62.100 -0.075 0.000 1.015 309 T CB 0.825 69.665 68.868 -0.047 0.000 1.028 309 T HN 0.262 nan 8.240 nan 0.000 0.523 310 R N 0.624 121.103 120.500 -0.034 0.000 2.096 310 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 310 R C 2.305 178.598 176.300 -0.012 0.000 1.127 310 R CA 1.803 57.895 56.100 -0.012 0.000 0.968 310 R CB -1.467 28.835 30.300 0.003 0.000 0.861 310 R HN 0.858 nan 8.270 nan 0.000 0.440 311 A N 0.737 123.547 122.820 -0.016 0.000 1.929 311 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 311 A C 1.996 179.567 177.584 -0.021 0.000 1.176 311 A CA 1.244 53.275 52.037 -0.010 0.000 0.628 311 A CB -0.268 18.726 19.000 -0.009 0.000 0.816 311 A HN 0.465 nan 8.150 nan 0.000 0.444 312 E N -0.324 119.848 120.200 -0.045 0.000 2.106 312 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 312 E C 1.936 178.496 176.600 -0.066 0.000 0.984 312 E CA 1.120 57.482 56.400 -0.063 0.000 0.806 312 E CB -0.202 29.440 29.700 -0.097 0.000 0.750 312 E HN 0.395 nan 8.360 nan 0.000 0.458 313 V N 1.491 121.363 119.914 -0.070 0.000 2.295 313 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 313 V C 2.544 178.642 176.094 0.007 0.000 1.049 313 V CA 2.086 64.364 62.300 -0.036 0.000 1.024 313 V CB -0.616 31.208 31.823 0.001 0.000 0.648 313 V HN 0.377 nan 8.190 nan 0.000 0.447 314 S N 0.067 115.779 115.700 0.020 0.000 2.402 314 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 314 S C 1.751 176.377 174.600 0.044 0.000 1.021 314 S CA 1.641 59.871 58.200 0.051 0.000 0.974 314 S CB -0.537 62.698 63.200 0.058 0.000 0.800 314 S HN 0.638 nan 8.310 nan 0.000 0.484 315 D N 1.382 121.791 120.400 0.016 0.000 2.117 315 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 315 D C 1.797 178.093 176.300 -0.006 0.000 0.987 315 D CA 1.309 55.315 54.000 0.009 0.000 0.829 315 D CB -0.320 40.476 40.800 -0.007 0.000 0.961 315 D HN 0.299 nan 8.370 nan 0.000 0.460 316 V N 0.566 120.466 119.914 -0.023 0.000 2.358 316 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 316 V C 2.546 178.590 176.094 -0.085 0.000 1.047 316 V CA 1.660 63.933 62.300 -0.044 0.000 1.035 316 V CB -0.841 30.959 31.823 -0.038 0.000 0.658 316 V HN 0.338 nan 8.190 nan 0.000 0.452 317 A N 0.383 123.151 122.820 -0.086 0.000 1.902 317 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 317 A C 2.044 179.450 177.584 -0.297 0.000 1.181 317 A CA 1.878 53.776 52.037 -0.232 0.000 0.623 317 A CB -0.616 18.329 19.000 -0.092 0.000 0.818 317 A HN 0.591 nan 8.150 nan 0.000 0.443 318 N N 0.286 119.005 118.700 0.031 0.000 2.381 318 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 318 N C 1.793 177.362 175.510 0.099 0.000 1.025 318 N CA 1.139 54.311 53.050 0.203 0.000 0.888 318 N CB -0.314 38.294 38.487 0.201 0.000 0.965 318 N HN 0.499 nan 8.380 nan 0.000 0.438 319 A N 0.712 123.534 122.820 0.003 0.000 1.930 319 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 319 A C 2.468 180.040 177.584 -0.020 0.000 1.175 319 A CA 1.009 53.044 52.037 -0.004 0.000 0.627 319 A CB -0.513 18.468 19.000 -0.031 0.000 0.815 319 A HN 0.086 nan 8.150 nan 0.000 0.443 320 V N -1.146 118.698 119.914 -0.117 0.000 2.379 320 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 320 V C 2.273 178.337 176.094 -0.050 0.000 1.044 320 V CA 1.721 63.923 62.300 -0.163 0.000 1.036 320 V CB -1.016 30.611 31.823 -0.327 0.000 0.664 320 V HN 0.519 nan 8.190 nan 0.000 0.453 321 F N 1.072 121.062 119.950 0.066 0.000 2.216 321 F HA -0.122 4.405 4.527 0.000 0.000 0.300 321 F C 2.214 178.111 175.800 0.161 0.000 1.085 321 F CA 1.229 59.296 58.000 0.112 0.000 1.326 321 F CB -1.272 37.777 39.000 0.082 0.000 1.027 321 F HN 0.249 nan 8.300 nan 0.000 0.497 322 N N -0.851 118.021 118.700 0.286 0.000 2.223 322 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 322 N C 1.459 177.129 175.510 0.266 0.000 1.016 322 N CA 0.952 54.126 53.050 0.207 0.000 0.863 322 N CB -0.189 38.370 38.487 0.120 0.000 0.983 322 N HN 0.385 nan 8.380 nan 0.000 0.429 323 G N -0.347 108.600 108.800 0.245 0.000 2.173 323 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.142 323 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.142 323 G C -0.030 174.909 174.900 0.064 0.000 1.019 323 G CA -0.121 45.117 45.100 0.230 0.000 0.699 323 G HN 0.473 nan 8.290 nan 0.000 0.495 324 A N 0.053 122.889 122.820 0.027 0.000 2.498 324 A HA 0.526 4.846 4.320 -0.000 0.000 0.239 324 A C 1.049 178.606 177.584 -0.045 0.000 1.068 324 A CA 1.286 53.314 52.037 -0.015 0.000 0.766 324 A CB 0.225 19.209 19.000 -0.027 0.000 1.003 324 A HN 0.278 nan 8.150 nan 0.000 0.497 325 D N -0.021 120.351 120.400 -0.045 0.000 2.137 325 D HA 0.058 4.698 4.640 -0.000 0.000 0.202 325 D C 0.137 176.406 176.300 -0.052 0.000 0.970 325 D CA 1.432 55.401 54.000 -0.051 0.000 0.837 325 D CB 0.084 40.861 40.800 -0.038 0.000 0.981 325 D HN 0.604 nan 8.370 nan 0.000 0.475 326 C N -0.099 119.171 119.300 -0.049 0.000 2.779 326 C HA 0.756 5.216 4.460 -0.000 0.000 0.314 326 C C -0.418 174.542 174.990 -0.050 0.000 1.231 326 C CA -1.206 57.786 59.018 -0.044 0.000 1.652 326 C CB 1.587 29.308 27.740 -0.031 0.000 2.198 326 C HN 0.110 nan 8.230 nan 0.000 0.483 327 V N 0.065 119.955 119.914 -0.040 0.000 2.680 327 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 327 V C -0.653 175.428 176.094 -0.021 0.000 1.052 327 V CA -0.585 61.692 62.300 -0.038 0.000 0.908 327 V CB 1.645 33.444 31.823 -0.040 0.000 1.001 327 V HN 1.006 nan 8.190 nan 0.000 0.431 328 M N 4.047 123.634 119.600 -0.021 0.000 2.598 328 M HA 0.701 5.181 4.480 -0.000 0.000 0.317 328 M C -1.938 174.366 176.300 0.006 0.000 1.179 328 M CA -0.835 54.466 55.300 0.001 0.000 0.936 328 M CB 2.222 34.819 32.600 -0.004 0.000 1.713 328 M HN 0.743 nan 8.290 nan 0.000 0.460 329 L N 2.277 123.514 121.223 0.024 0.000 2.356 329 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 329 L C -0.107 176.784 176.870 0.035 0.000 0.996 329 L CA -0.294 54.557 54.840 0.019 0.000 0.822 329 L CB 2.185 44.256 42.059 0.021 0.000 1.256 329 L HN 0.820 nan 8.230 nan 0.000 0.413 330 S N 1.358 117.073 115.700 0.025 0.000 2.967 330 S HA 0.122 4.592 4.470 -0.000 0.000 0.167 330 S C 1.590 176.207 174.600 0.029 0.000 0.696 330 S CA 0.474 58.698 58.200 0.040 0.000 0.874 330 S CB -0.160 63.062 63.200 0.037 0.000 0.718 330 S HN 0.862 nan 8.310 nan 0.000 0.634 331 G N 1.134 109.939 108.800 0.008 0.000 2.471 331 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 331 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 331 G C 1.020 175.890 174.900 -0.050 0.000 1.125 331 G CA 0.741 45.832 45.100 -0.016 0.000 0.775 331 G HN 0.438 nan 8.290 nan 0.000 0.548 332 E N 0.304 120.475 120.200 -0.049 0.000 2.153 332 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 332 E C 2.772 179.364 176.600 -0.012 0.000 0.988 332 E CA 1.762 58.131 56.400 -0.051 0.000 0.811 332 E CB -0.252 29.428 29.700 -0.033 0.000 0.746 332 E HN 0.590 nan 8.360 nan 0.000 0.466 333 T N -3.083 111.477 114.554 0.009 0.000 3.023 333 T HA 0.377 4.727 4.350 -0.000 0.000 0.249 333 T C 1.959 176.680 174.700 0.035 0.000 1.050 333 T CA 0.282 62.399 62.100 0.028 0.000 1.088 333 T CB 0.105 68.996 68.868 0.038 0.000 0.946 333 T HN 0.118 nan 8.240 nan 0.000 0.480 334 A N 3.307 126.150 122.820 0.039 0.000 1.854 334 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 334 A C 2.122 179.734 177.584 0.046 0.000 1.192 334 A CA 1.465 53.537 52.037 0.058 0.000 0.611 334 A CB -0.311 18.732 19.000 0.073 0.000 0.832 334 A HN 0.722 nan 8.150 nan 0.000 0.442 335 K N -1.198 119.216 120.400 0.022 0.000 2.483 335 K HA 0.354 4.674 4.320 -0.000 0.000 0.206 335 K C 0.757 177.363 176.600 0.010 0.000 1.086 335 K CA 0.199 56.502 56.287 0.026 0.000 1.052 335 K CB 0.115 32.638 32.500 0.039 0.000 0.904 335 K HN 0.256 nan 8.250 nan 0.000 0.557 336 G N 1.614 110.395 108.800 -0.032 0.000 2.664 336 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.242 336 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.242 336 G C 0.013 174.882 174.900 -0.051 0.000 1.225 336 G CA -0.435 44.623 45.100 -0.070 0.000 0.849 336 G HN 0.233 nan 8.290 nan 0.000 0.581 337 K N -0.767 119.574 120.400 -0.097 0.000 2.356 337 K HA 0.116 4.436 4.320 -0.000 0.000 0.195 337 K C -0.334 175.915 176.600 -0.585 0.000 1.037 337 K CA 0.371 56.468 56.287 -0.317 0.000 1.014 337 K CB 0.127 32.401 32.500 -0.377 0.000 0.815 337 K HN 0.524 nan 8.250 nan 0.000 0.507 338 Y N -0.376 119.938 120.300 0.022 0.000 2.470 338 Y HA 0.280 4.830 4.550 0.000 0.000 0.352 338 Y C -2.268 173.642 175.900 0.017 0.000 0.967 338 Y CA -2.362 55.752 58.100 0.024 0.000 1.121 338 Y CB 1.198 39.675 38.460 0.028 0.000 1.149 338 Y HN 0.062 nan 8.280 nan 0.000 0.641 339 P HA -0.196 nan 4.420 nan 0.000 0.215 339 P C 1.176 178.525 177.300 0.082 0.000 1.163 339 P CA 1.789 64.932 63.100 0.071 0.000 0.894 339 P CB 0.463 32.188 31.700 0.043 0.000 0.791 340 N N -0.685 118.068 118.700 0.087 0.000 2.142 340 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 340 N C 1.602 177.167 175.510 0.092 0.000 1.023 340 N CA 1.171 54.268 53.050 0.078 0.000 0.852 340 N CB -0.664 37.864 38.487 0.068 0.000 0.998 340 N HN 0.214 nan 8.380 nan 0.000 0.424 341 E N 0.478 120.755 120.200 0.128 0.000 2.110 341 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 341 E C 2.104 178.785 176.600 0.135 0.000 0.988 341 E CA 0.444 56.919 56.400 0.125 0.000 0.804 341 E CB -0.230 29.547 29.700 0.128 0.000 0.745 341 E HN 0.116 nan 8.360 nan 0.000 0.458 342 V N 0.090 120.076 119.914 0.120 0.000 2.307 342 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 342 V C 2.218 178.369 176.094 0.095 0.000 1.045 342 V CA 1.301 63.656 62.300 0.091 0.000 1.024 342 V CB -0.586 31.269 31.823 0.054 0.000 0.651 342 V HN 0.123 nan 8.190 nan 0.000 0.449 343 V N -0.139 119.821 119.914 0.076 0.000 2.295 343 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 343 V C 2.512 178.644 176.094 0.063 0.000 1.049 343 V CA 2.095 64.431 62.300 0.059 0.000 1.024 343 V CB -0.848 31.003 31.823 0.047 0.000 0.648 343 V HN 0.556 nan 8.190 nan 0.000 0.447 344 Q N -1.279 118.561 119.800 0.067 0.000 2.050 344 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 344 Q C 2.262 178.290 176.000 0.047 0.000 0.980 344 Q CA 2.215 58.042 55.803 0.041 0.000 0.840 344 Q CB -0.322 28.433 28.738 0.028 0.000 0.898 344 Q HN 0.703 nan 8.270 nan 0.000 0.424 345 Y N 0.711 121.002 120.300 -0.014 0.000 2.181 345 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 345 Y C 2.236 178.118 175.900 -0.029 0.000 1.146 345 Y CA 1.513 59.599 58.100 -0.023 0.000 1.164 345 Y CB -0.164 38.279 38.460 -0.028 0.000 0.982 345 Y HN 0.092 nan 8.280 nan 0.000 0.515 346 M N -0.739 118.982 119.600 0.201 0.000 2.086 346 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 346 M C 2.281 178.609 176.300 0.046 0.000 1.067 346 M CA 2.075 57.436 55.300 0.102 0.000 1.116 346 M CB -0.247 32.382 32.600 0.048 0.000 1.348 346 M HN 0.251 nan 8.290 nan 0.000 0.407 347 A N 0.333 123.169 122.820 0.025 0.000 1.902 347 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 347 A C 2.193 179.758 177.584 -0.031 0.000 1.181 347 A CA 1.984 54.013 52.037 -0.014 0.000 0.623 347 A CB -0.835 18.157 19.000 -0.013 0.000 0.818 347 A HN 0.624 nan 8.150 nan 0.000 0.443 348 R N -0.330 120.150 120.500 -0.033 0.000 2.081 348 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 348 R C 1.915 178.188 176.300 -0.045 0.000 1.131 348 R CA 1.749 57.806 56.100 -0.071 0.000 0.960 348 R CB -0.377 29.822 30.300 -0.168 0.000 0.856 348 R HN 0.596 nan 8.270 nan 0.000 0.436 349 I N -0.218 120.358 120.570 0.009 0.000 2.252 349 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 349 I C 2.349 178.428 176.117 -0.062 0.000 1.102 349 I CA 0.820 62.128 61.300 0.013 0.000 1.385 349 I CB -0.253 37.788 38.000 0.069 0.000 1.064 349 I HN 0.307 nan 8.210 nan 0.000 0.414 350 C N 0.402 119.658 119.300 -0.073 0.000 2.440 350 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 350 C C 2.733 177.651 174.990 -0.121 0.000 1.295 350 C CA 0.402 59.348 59.018 -0.120 0.000 1.738 350 C CB -0.872 26.804 27.740 -0.107 0.000 1.987 350 C HN 0.492 nan 8.230 nan 0.000 0.492 351 L N 0.912 122.081 121.223 -0.089 0.000 2.056 351 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 351 L C 2.752 179.595 176.870 -0.045 0.000 1.078 351 L CA 1.940 56.735 54.840 -0.074 0.000 0.749 351 L CB -0.509 41.516 42.059 -0.056 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N 0.278 120.454 120.200 -0.040 0.000 2.072 352 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 352 E C 1.982 178.586 176.600 0.006 0.000 0.985 352 E CA 1.618 58.012 56.400 -0.010 0.000 0.801 352 E CB -0.141 29.554 29.700 -0.008 0.000 0.750 352 E HN 0.448 nan 8.360 nan 0.000 0.452 353 A N 0.607 123.376 122.820 -0.085 0.000 1.902 353 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 353 A C 2.262 179.812 177.584 -0.056 0.000 1.181 353 A CA 1.913 53.811 52.037 -0.232 0.000 0.623 353 A CB -0.790 17.823 19.000 -0.644 0.000 0.818 353 A HN 0.466 nan 8.150 nan 0.000 0.443 354 Q N 0.441 120.205 119.800 -0.060 0.000 2.084 354 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 354 Q C 2.189 178.252 176.000 0.105 0.000 0.978 354 Q CA 2.405 58.213 55.803 0.009 0.000 0.844 354 Q CB -0.264 28.448 28.738 -0.044 0.000 0.898 354 Q HN 0.782 nan 8.270 nan 0.000 0.426 355 S N -0.438 115.322 115.700 0.100 0.000 2.419 355 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 355 S C 1.813 176.538 174.600 0.208 0.000 1.019 355 S CA 1.032 59.311 58.200 0.131 0.000 0.982 355 S CB -0.263 62.990 63.200 0.088 0.000 0.789 355 S HN 0.477 nan 8.310 nan 0.000 0.490 356 A N 0.334 123.311 122.820 0.261 0.000 2.195 356 A HA 0.503 4.823 4.320 -0.000 0.000 0.210 356 A C 0.878 178.708 177.584 0.410 0.000 1.165 356 A CA -0.323 51.914 52.037 0.333 0.000 0.806 356 A CB -0.220 18.971 19.000 0.318 0.000 0.847 356 A HN 0.547 nan 8.150 nan 0.000 0.482 357 L N 1.443 122.892 121.223 0.377 0.000 2.410 357 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 357 L C -0.248 176.678 176.870 0.094 0.000 1.144 357 L CA -0.400 54.624 54.840 0.306 0.000 0.863 357 L CB 0.428 42.647 42.059 0.266 0.000 1.140 357 L HN 0.246 nan 8.230 nan 0.000 0.463 358 N N 3.821 122.514 118.700 -0.012 0.000 2.521 358 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 358 N C 0.629 176.219 175.510 0.132 0.000 1.067 358 N CA -0.037 52.870 53.050 -0.238 0.000 0.939 358 N CB 0.646 38.943 38.487 -0.317 0.000 1.201 358 N HN 0.556 nan 8.380 nan 0.000 0.511 359 E N 1.521 121.828 120.200 0.177 0.000 2.347 359 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 359 E C 0.425 177.248 176.600 0.373 0.000 1.008 359 E CA 0.523 57.098 56.400 0.292 0.000 0.852 359 E CB 0.036 29.859 29.700 0.205 0.000 0.783 359 E HN 0.655 nan 8.360 nan 0.000 0.505 360 Y N 0.829 121.240 120.300 0.185 0.000 2.293 360 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 360 Y C 2.019 177.977 175.900 0.096 0.000 1.137 360 Y CA 0.833 58.940 58.100 0.011 0.000 1.202 360 Y CB 0.058 38.450 38.460 -0.114 0.000 0.990 360 Y HN -0.168 nan 8.280 nan 0.000 0.537 361 V N -0.448 119.566 119.914 0.166 0.000 2.295 361 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 361 V C 2.063 178.138 176.094 -0.031 0.000 1.049 361 V CA 2.094 64.419 62.300 0.043 0.000 1.024 361 V CB -0.909 30.923 31.823 0.016 0.000 0.648 361 V HN 0.318 nan 8.190 nan 0.000 0.447 362 F N -0.594 119.350 119.950 -0.011 0.000 2.069 362 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 362 F C 2.194 177.973 175.800 -0.036 0.000 1.113 362 F CA 2.297 60.291 58.000 -0.010 0.000 1.214 362 F CB -0.800 38.226 39.000 0.044 0.000 0.978 362 F HN 0.171 nan 8.300 nan 0.000 0.474 363 F N 1.083 121.060 119.950 0.045 0.000 2.069 363 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 363 F C 2.368 178.064 175.800 -0.173 0.000 1.113 363 F CA 2.046 60.008 58.000 -0.064 0.000 1.214 363 F CB -0.941 37.898 39.000 -0.268 0.000 0.978 363 F HN -0.041 nan 8.300 nan 0.000 0.474 364 N N -0.520 117.824 118.700 -0.592 0.000 2.331 364 N HA -0.131 4.609 4.740 -0.000 0.000 0.180 364 N C 1.802 177.103 175.510 -0.348 0.000 1.019 364 N CA 1.088 53.778 53.050 -0.600 0.000 0.881 364 N CB 0.019 38.240 38.487 -0.443 0.000 0.972 364 N HN 0.289 nan 8.380 nan 0.000 0.435 365 S N 0.658 116.208 115.700 -0.250 0.000 2.414 365 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 365 S C 1.959 176.452 174.600 -0.178 0.000 1.022 365 S CA 0.271 58.356 58.200 -0.191 0.000 0.958 365 S CB 0.189 63.268 63.200 -0.202 0.000 0.797 365 S HN 0.297 nan 8.310 nan 0.000 0.493 366 I N 1.022 121.478 120.570 -0.190 0.000 2.406 366 I HA -0.104 4.066 4.170 -0.000 0.000 0.249 366 I C 2.487 178.515 176.117 -0.149 0.000 1.122 366 I CA 0.964 62.151 61.300 -0.188 0.000 1.431 366 I CB -0.170 37.674 38.000 -0.260 0.000 1.087 366 I HN 0.213 nan 8.210 nan 0.000 0.424 367 K N 1.360 121.633 120.400 -0.211 0.000 2.057 367 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 367 K C 2.027 178.550 176.600 -0.129 0.000 1.049 367 K CA 1.350 57.535 56.287 -0.169 0.000 0.931 367 K CB 0.077 32.285 32.500 -0.486 0.000 0.714 367 K HN 0.160 nan 8.250 nan 0.000 0.440 368 K N 0.375 120.681 120.400 -0.156 0.000 2.280 368 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 368 K C 1.814 178.375 176.600 -0.066 0.000 1.047 368 K CA 0.873 57.098 56.287 -0.104 0.000 0.942 368 K CB 0.036 32.473 32.500 -0.105 0.000 0.739 368 K HN 0.180 nan 8.250 nan 0.000 0.457 369 L N 0.655 121.839 121.223 -0.064 0.000 2.446 369 L HA -0.024 4.316 4.340 -0.000 0.000 0.219 369 L C 0.569 177.439 176.870 0.000 0.000 1.116 369 L CA 0.046 54.864 54.840 -0.036 0.000 0.844 369 L CB 0.086 42.112 42.059 -0.054 0.000 0.970 369 L HN 0.121 nan 8.230 nan 0.000 0.457 370 Q N 0.388 120.192 119.800 0.007 0.000 2.364 370 Q HA 0.025 4.365 4.340 -0.000 0.000 0.267 370 Q C -0.285 175.752 176.000 0.062 0.000 0.999 370 Q CA 0.503 56.334 55.803 0.046 0.000 0.886 370 Q CB 0.507 29.282 28.738 0.062 0.000 1.243 370 Q HN 0.183 nan 8.270 nan 0.000 0.415 371 H N 2.676 121.744 119.070 -0.003 0.000 2.502 371 H HA 0.347 4.903 4.556 -0.000 0.000 0.327 371 H C -0.530 174.797 175.328 -0.002 0.000 1.099 371 H CA -0.453 55.592 56.048 -0.006 0.000 1.323 371 H CB 0.671 30.429 29.762 -0.006 0.000 1.450 371 H HN 0.479 nan 8.280 nan 0.000 0.502 372 I N 7.469 127.689 120.570 -0.583 0.000 2.353 372 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 372 I C -1.777 174.109 176.117 -0.385 0.000 0.992 372 I CA -1.857 59.230 61.300 -0.355 0.000 1.268 372 I CB 1.696 39.550 38.000 -0.244 0.000 1.387 372 I HN 0.455 nan 8.210 nan 0.000 0.478 373 P HA 0.268 nan 4.420 nan 0.000 0.277 373 P C -0.947 176.351 177.300 -0.003 0.000 1.240 373 P CA -0.484 62.583 63.100 -0.055 0.000 0.798 373 P CB 1.177 32.866 31.700 -0.019 0.000 0.979 374 M N -0.067 119.533 119.600 -0.000 0.000 2.706 374 M HA 0.505 4.985 4.480 -0.000 0.000 0.304 374 M C 0.197 176.512 176.300 0.026 0.000 1.217 374 M CA -0.810 54.507 55.300 0.029 0.000 0.922 374 M CB 1.360 33.980 32.600 0.033 0.000 1.637 374 M HN 0.336 nan 8.290 nan 0.000 0.492 375 S N 0.694 116.414 115.700 0.033 0.000 2.600 375 S HA 0.458 4.928 4.470 -0.000 0.000 0.265 375 S C 1.105 175.715 174.600 0.015 0.000 1.325 375 S CA -0.200 58.014 58.200 0.023 0.000 1.002 375 S CB 0.990 64.205 63.200 0.025 0.000 0.921 375 S HN 0.873 nan 8.310 nan 0.000 0.554 376 A N 1.942 124.766 122.820 0.006 0.000 1.873 376 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 376 A C 1.949 179.529 177.584 -0.006 0.000 1.193 376 A CA 1.956 53.991 52.037 -0.003 0.000 0.629 376 A CB -1.397 17.598 19.000 -0.008 0.000 0.826 376 A HN 1.002 nan 8.150 nan 0.000 0.447 377 D N -0.176 120.222 120.400 -0.004 0.000 2.104 377 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 377 D C 1.689 178.003 176.300 0.024 0.000 0.994 377 D CA 1.675 55.674 54.000 -0.002 0.000 0.830 377 D CB -0.813 39.988 40.800 0.001 0.000 0.959 377 D HN 0.498 nan 8.370 nan 0.000 0.452 378 E N 1.300 121.529 120.200 0.048 0.000 2.038 378 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 378 E C 2.145 178.767 176.600 0.036 0.000 1.000 378 E CA 1.921 58.379 56.400 0.096 0.000 0.803 378 E CB -0.595 29.164 29.700 0.099 0.000 0.750 378 E HN 0.322 nan 8.360 nan 0.000 0.448 379 A N -0.214 122.609 122.820 0.004 0.000 1.933 379 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 379 A C 2.484 180.032 177.584 -0.061 0.000 1.175 379 A CA 1.553 53.570 52.037 -0.032 0.000 0.628 379 A CB -0.614 18.375 19.000 -0.019 0.000 0.814 379 A HN 0.201 nan 8.150 nan 0.000 0.444 380 V N -0.940 118.946 119.914 -0.046 0.000 2.358 380 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 380 V C 2.599 178.647 176.094 -0.077 0.000 1.047 380 V CA 2.002 64.271 62.300 -0.052 0.000 1.035 380 V CB -0.981 30.819 31.823 -0.039 0.000 0.658 380 V HN 0.708 nan 8.190 nan 0.000 0.452 381 C N 0.606 119.859 119.300 -0.080 0.000 2.435 381 C HA -0.095 4.365 4.460 -0.000 0.000 0.279 381 C C 3.204 178.008 174.990 -0.309 0.000 1.321 381 C CA 1.229 60.191 59.018 -0.094 0.000 1.752 381 C CB -1.057 26.714 27.740 0.051 0.000 1.959 381 C HN 0.767 nan 8.230 nan 0.000 0.500 382 S N 0.457 115.827 115.700 -0.551 0.000 2.371 382 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 382 S C 1.765 176.257 174.600 -0.180 0.000 1.029 382 S CA 1.685 59.446 58.200 -0.732 0.000 0.978 382 S CB -0.578 62.201 63.200 -0.703 0.000 0.833 382 S HN 0.537 nan 8.310 nan 0.000 0.466 383 S N 2.175 117.801 115.700 -0.123 0.000 2.383 383 S HA 0.159 4.629 4.470 -0.000 0.000 0.227 383 S C 2.303 176.872 174.600 -0.052 0.000 1.026 383 S CA 0.947 59.121 58.200 -0.044 0.000 0.981 383 S CB -0.747 62.429 63.200 -0.040 0.000 0.818 383 S HN 0.765 nan 8.310 nan 0.000 0.472 384 A N 1.031 123.805 122.820 -0.076 0.000 1.877 384 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 384 A C 2.269 179.801 177.584 -0.087 0.000 1.186 384 A CA 1.489 53.484 52.037 -0.070 0.000 0.620 384 A CB -0.818 18.148 19.000 -0.057 0.000 0.822 384 A HN 0.355 nan 8.150 nan 0.000 0.443 385 V N 1.037 120.889 119.914 -0.103 0.000 2.667 385 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 385 V C 2.339 178.291 176.094 -0.237 0.000 1.065 385 V CA 1.873 64.081 62.300 -0.154 0.000 1.083 385 V CB -1.043 30.733 31.823 -0.079 0.000 0.692 385 V HN 0.742 nan 8.190 nan 0.000 0.468 386 N N 0.241 118.850 118.700 -0.152 0.000 2.106 386 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 386 N C 1.960 177.474 175.510 0.007 0.000 1.029 386 N CA 1.633 54.656 53.050 -0.044 0.000 0.848 386 N CB 0.064 38.640 38.487 0.149 0.000 1.007 386 N HN 0.423 nan 8.380 nan 0.000 0.423 387 S N 0.297 115.978 115.700 -0.031 0.000 2.383 387 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 387 S C 2.098 176.656 174.600 -0.070 0.000 1.030 387 S CA 0.751 58.922 58.200 -0.049 0.000 1.002 387 S CB -0.221 62.933 63.200 -0.076 0.000 0.829 387 S HN 0.183 nan 8.310 nan 0.000 0.467 388 V N 0.464 120.310 119.914 -0.114 0.000 2.287 388 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 388 V C 1.921 177.902 176.094 -0.188 0.000 1.053 388 V CA 1.748 63.938 62.300 -0.184 0.000 1.027 388 V CB -0.808 30.838 31.823 -0.294 0.000 0.646 388 V HN 0.484 nan 8.190 nan 0.000 0.447 389 Y N 0.584 120.819 120.300 -0.109 0.000 2.242 389 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 389 Y C 2.558 178.451 175.900 -0.011 0.000 1.137 389 Y CA 1.664 59.740 58.100 -0.039 0.000 1.181 389 Y CB -0.300 38.165 38.460 0.009 0.000 0.989 389 Y HN 0.345 nan 8.280 nan 0.000 0.527 390 E N -0.761 119.516 120.200 0.128 0.000 2.028 390 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 390 E C 2.067 178.691 176.600 0.041 0.000 0.988 390 E CA 1.926 58.370 56.400 0.073 0.000 0.799 390 E CB -0.288 29.437 29.700 0.040 0.000 0.755 390 E HN 0.500 nan 8.360 nan 0.000 0.447 391 T N -1.642 112.915 114.554 0.006 0.000 3.100 391 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 391 T C 0.573 175.333 174.700 0.100 0.000 1.118 391 T CA -0.031 62.087 62.100 0.030 0.000 1.058 391 T CB -0.034 68.765 68.868 -0.115 0.000 0.953 391 T HN 0.047 nan 8.240 nan 0.000 0.515 392 K N 0.852 121.276 120.400 0.040 0.000 3.096 392 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 392 K C 0.345 176.960 176.600 0.025 0.000 1.043 392 K CA 0.099 56.397 56.287 0.019 0.000 0.758 392 K CB -2.297 30.229 32.500 0.044 0.000 1.260 392 K HN 0.734 nan 8.250 nan 0.000 0.481 393 A N 1.058 123.885 122.820 0.012 0.000 2.483 393 A HA 0.030 4.350 4.320 -0.000 0.000 0.238 393 A C 1.039 178.603 177.584 -0.035 0.000 1.070 393 A CA 0.328 52.387 52.037 0.036 0.000 0.770 393 A CB 0.274 19.273 19.000 -0.002 0.000 1.008 393 A HN 0.380 nan 8.150 nan 0.000 0.497 394 K N 0.299 120.691 120.400 -0.015 0.000 2.374 394 K HA 0.395 4.715 4.320 -0.000 0.000 0.196 394 K C 0.171 176.715 176.600 -0.094 0.000 1.023 394 K CA 0.872 57.127 56.287 -0.053 0.000 1.103 394 K CB 0.262 32.753 32.500 -0.015 0.000 0.848 394 K HN 0.801 nan 8.250 nan 0.000 0.528 395 A N 0.759 123.536 122.820 -0.072 0.000 2.608 395 A HA 0.637 4.957 4.320 -0.000 0.000 0.292 395 A C -1.582 175.970 177.584 -0.054 0.000 1.066 395 A CA -0.791 51.195 52.037 -0.085 0.000 0.676 395 A CB 1.221 20.226 19.000 0.008 0.000 1.277 395 A HN 0.013 nan 8.150 nan 0.000 0.413 396 M N 1.178 120.746 119.600 -0.054 0.000 2.464 396 M HA 0.535 5.015 4.480 -0.000 0.000 0.308 396 M C -1.388 174.914 176.300 0.004 0.000 1.127 396 M CA -0.817 54.465 55.300 -0.031 0.000 0.913 396 M CB 2.232 34.803 32.600 -0.048 0.000 1.689 396 M HN 0.411 nan 8.290 nan 0.000 0.445 397 V N 3.653 123.574 119.914 0.011 0.000 2.407 397 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 397 V C -0.655 175.448 176.094 0.014 0.000 1.018 397 V CA -0.701 61.613 62.300 0.022 0.000 0.842 397 V CB 1.931 33.770 31.823 0.028 0.000 0.996 397 V HN 0.620 nan 8.190 nan 0.000 0.426 398 V N 6.330 126.253 119.914 0.016 0.000 2.357 398 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 398 V C -0.058 176.051 176.094 0.025 0.000 1.018 398 V CA -0.565 61.748 62.300 0.022 0.000 0.841 398 V CB 1.732 33.569 31.823 0.022 0.000 0.991 398 V HN 0.608 nan 8.190 nan 0.000 0.437 399 L N 4.252 125.501 121.223 0.044 0.000 2.268 399 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 399 L C 0.289 177.211 176.870 0.087 0.000 1.064 399 L CA 0.396 55.264 54.840 0.047 0.000 0.824 399 L CB 1.141 43.223 42.059 0.039 0.000 1.202 399 L HN 0.719 nan 8.230 nan 0.000 0.433 400 S N 2.628 118.364 115.700 0.059 0.000 2.614 400 S HA 0.339 4.809 4.470 -0.000 0.000 0.288 400 S C 0.425 175.062 174.600 0.062 0.000 1.137 400 S CA -0.675 57.560 58.200 0.058 0.000 0.992 400 S CB 1.396 64.619 63.200 0.038 0.000 1.026 400 S HN 0.694 nan 8.310 nan 0.000 0.486 401 N N 1.613 120.355 118.700 0.069 0.000 2.336 401 N HA -0.033 4.707 4.740 -0.000 0.000 0.177 401 N C 1.585 177.133 175.510 0.063 0.000 1.018 401 N CA 1.232 54.328 53.050 0.075 0.000 0.878 401 N CB 0.184 38.721 38.487 0.082 0.000 0.997 401 N HN 0.757 nan 8.380 nan 0.000 0.433 402 T N -3.681 110.901 114.554 0.048 0.000 3.044 402 T HA 0.313 4.663 4.350 -0.000 0.000 0.250 402 T C 1.454 176.172 174.700 0.030 0.000 1.081 402 T CA 0.485 62.606 62.100 0.036 0.000 1.040 402 T CB 0.676 69.561 68.868 0.028 0.000 0.962 402 T HN 0.225 nan 8.240 nan 0.000 0.506 403 G N 1.604 110.423 108.800 0.032 0.000 2.176 403 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 403 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 403 G C 0.899 175.813 174.900 0.023 0.000 0.979 403 G CA 0.442 45.558 45.100 0.027 0.000 0.641 403 G HN 0.555 nan 8.290 nan 0.000 0.530 404 R N 0.630 121.143 120.500 0.021 0.000 2.070 404 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 404 R C 2.786 179.098 176.300 0.021 0.000 1.137 404 R CA 2.226 58.337 56.100 0.017 0.000 0.945 404 R CB -0.430 29.877 30.300 0.012 0.000 0.845 404 R HN 0.412 nan 8.270 nan 0.000 0.430 405 S N 0.353 116.062 115.700 0.015 0.000 2.356 405 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 405 S C 1.987 176.608 174.600 0.034 0.000 1.032 405 S CA 1.208 59.418 58.200 0.016 0.000 1.005 405 S CB -0.270 62.926 63.200 -0.006 0.000 0.867 405 S HN 0.546 nan 8.310 nan 0.000 0.449 406 A N 1.512 124.350 122.820 0.031 0.000 1.908 406 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 406 A C 2.119 179.727 177.584 0.040 0.000 1.181 406 A CA 1.799 53.856 52.037 0.034 0.000 0.627 406 A CB -0.503 18.514 19.000 0.029 0.000 0.818 406 A HN 0.401 nan 8.150 nan 0.000 0.445 407 R N -1.418 119.103 120.500 0.035 0.000 2.115 407 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 407 R C 1.979 178.306 176.300 0.044 0.000 1.100 407 R CA 1.092 57.211 56.100 0.032 0.000 0.980 407 R CB -0.280 30.033 30.300 0.022 0.000 0.875 407 R HN 0.464 nan 8.270 nan 0.000 0.445 408 L N -0.091 121.169 121.223 0.061 0.000 2.072 408 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 408 L C 1.839 178.822 176.870 0.189 0.000 1.079 408 L CA 1.481 56.382 54.840 0.101 0.000 0.752 408 L CB -0.297 41.825 42.059 0.105 0.000 0.906 408 L HN -0.047 nan 8.230 nan 0.000 0.436 409 V N 0.096 120.105 119.914 0.158 0.000 2.295 409 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 409 V C 2.776 178.983 176.094 0.188 0.000 1.049 409 V CA 1.568 63.980 62.300 0.188 0.000 1.024 409 V CB -1.323 30.556 31.823 0.092 0.000 0.648 409 V HN 0.567 nan 8.190 nan 0.000 0.447 410 A N -0.307 122.577 122.820 0.106 0.000 2.024 410 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 410 A C 2.319 179.938 177.584 0.059 0.000 1.164 410 A CA 2.101 54.180 52.037 0.069 0.000 0.643 410 A CB -0.523 18.499 19.000 0.036 0.000 0.806 410 A HN 0.566 nan 8.150 nan 0.000 0.451 411 K N -1.470 118.959 120.400 0.048 0.000 2.097 411 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 411 K C 1.340 177.897 176.600 -0.072 0.000 1.049 411 K CA 1.577 57.833 56.287 -0.052 0.000 0.933 411 K CB -0.306 32.104 32.500 -0.150 0.000 0.717 411 K HN 0.542 nan 8.250 nan 0.000 0.442 412 Y N 1.075 121.461 120.300 0.144 0.000 2.583 412 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 412 Y C -0.073 176.006 175.900 0.299 0.000 1.157 412 Y CA 0.384 58.645 58.100 0.268 0.000 1.315 412 Y CB 0.216 38.887 38.460 0.352 0.000 1.021 412 Y HN -0.014 nan 8.280 nan 0.000 0.536 413 R N -0.913 119.737 120.500 0.249 0.000 2.992 413 R HA -0.152 4.188 4.340 -0.000 0.000 0.263 413 R C -3.041 173.385 176.300 0.209 0.000 0.902 413 R CA 0.056 56.251 56.100 0.159 0.000 0.667 413 R CB -1.975 28.385 30.300 0.099 0.000 1.504 413 R HN 0.235 nan 8.270 nan 0.000 0.489 414 P HA 0.050 nan 4.420 nan 0.000 0.274 414 P C 0.323 177.521 177.300 -0.169 0.000 1.231 414 P CA -0.414 62.601 63.100 -0.142 0.000 0.790 414 P CB 0.473 32.075 31.700 -0.162 0.000 0.951 415 N N 0.945 119.413 118.700 -0.386 0.000 2.484 415 N HA 0.088 4.828 4.740 -0.000 0.000 0.245 415 N C -0.579 174.825 175.510 -0.177 0.000 1.184 415 N CA -0.417 52.531 53.050 -0.169 0.000 0.884 415 N CB -1.131 37.307 38.487 -0.082 0.000 1.182 415 N HN 0.395 nan 8.380 nan 0.000 0.493 416 C N -3.609 115.567 119.300 -0.207 0.000 3.239 416 C HA 0.699 5.159 4.460 -0.000 0.000 0.317 416 C C -3.068 171.719 174.990 -0.338 0.000 1.310 416 C CA -1.928 56.925 59.018 -0.274 0.000 1.371 416 C CB 1.211 28.797 27.740 -0.256 0.000 1.714 416 C HN 0.047 nan 8.230 nan 0.000 0.473 417 P HA 0.367 nan 4.420 nan 0.000 0.267 417 P C -0.752 176.363 177.300 -0.309 0.000 1.200 417 P CA 0.343 63.001 63.100 -0.737 0.000 0.772 417 P CB 0.292 31.076 31.700 -1.527 0.000 0.855 418 I N 2.207 122.705 120.570 -0.120 0.000 2.378 418 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 418 I C -0.478 175.657 176.117 0.031 0.000 0.992 418 I CA -0.890 60.392 61.300 -0.030 0.000 1.154 418 I CB 1.772 39.776 38.000 0.006 0.000 1.315 418 I HN -0.051 nan 8.210 nan 0.000 0.448 419 V N 5.815 125.758 119.914 0.048 0.000 2.378 419 V HA 0.240 4.360 4.120 -0.000 0.000 0.288 419 V C -0.312 175.788 176.094 0.010 0.000 1.016 419 V CA -0.593 61.745 62.300 0.064 0.000 0.840 419 V CB 1.661 33.579 31.823 0.158 0.000 0.994 419 V HN 0.855 nan 8.190 nan 0.000 0.431 420 C N 6.597 125.884 119.300 -0.022 0.000 2.319 420 C HA 0.755 5.215 4.460 -0.000 0.000 0.335 420 C C -0.004 174.968 174.990 -0.030 0.000 1.274 420 C CA -0.209 58.801 59.018 -0.012 0.000 1.806 420 C CB 0.441 28.183 27.740 0.004 0.000 2.329 420 C HN 0.701 nan 8.230 nan 0.000 0.524 421 V N 7.171 127.079 119.914 -0.011 0.000 2.357 421 V HA 0.509 4.629 4.120 -0.000 0.000 0.284 421 V C 0.336 176.446 176.094 0.027 0.000 1.018 421 V CA -0.029 62.268 62.300 -0.006 0.000 0.841 421 V CB 1.510 33.308 31.823 -0.042 0.000 0.991 421 V HN 1.031 nan 8.190 nan 0.000 0.437 422 T N 1.435 116.042 114.554 0.089 0.000 2.924 422 T HA 0.383 4.733 4.350 -0.000 0.000 0.291 422 T C 0.958 175.789 174.700 0.217 0.000 1.045 422 T CA -0.090 62.092 62.100 0.136 0.000 1.015 422 T CB 1.806 70.768 68.868 0.157 0.000 1.103 422 T HN 0.729 nan 8.240 nan 0.000 0.496 423 T N -1.429 113.249 114.554 0.206 0.000 3.060 423 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 423 T C 0.556 175.503 174.700 0.411 0.000 1.079 423 T CA -0.220 62.021 62.100 0.236 0.000 1.013 423 T CB 0.053 69.019 68.868 0.162 0.000 0.975 423 T HN 0.372 nan 8.240 nan 0.000 0.518 424 R N 0.537 121.231 120.500 0.322 0.000 2.387 424 R HA 0.492 4.832 4.340 -0.000 0.000 0.314 424 R C 0.144 176.496 176.300 0.085 0.000 0.958 424 R CA -0.814 55.404 56.100 0.196 0.000 0.846 424 R CB 1.505 31.864 30.300 0.098 0.000 1.147 424 R HN -0.020 nan 8.270 nan 0.000 0.447 425 L N 2.838 123.948 121.223 -0.187 0.000 2.217 425 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 425 L C 2.248 179.006 176.870 -0.186 0.000 1.107 425 L CA 1.783 56.377 54.840 -0.410 0.000 0.783 425 L CB -0.469 41.191 42.059 -0.664 0.000 0.919 425 L HN 0.660 nan 8.230 nan 0.000 0.442 426 Q N -1.701 118.032 119.800 -0.112 0.000 2.230 426 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 426 Q C 1.728 177.704 176.000 -0.039 0.000 0.963 426 Q CA 1.720 57.479 55.803 -0.074 0.000 0.866 426 Q CB 0.123 28.827 28.738 -0.057 0.000 0.931 426 Q HN 0.410 nan 8.270 nan 0.000 0.452 427 T N -0.515 114.031 114.554 -0.014 0.000 2.821 427 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 427 T C 1.785 176.487 174.700 0.005 0.000 1.046 427 T CA 1.119 63.225 62.100 0.009 0.000 1.139 427 T CB -0.318 68.573 68.868 0.038 0.000 0.871 427 T HN 0.423 nan 8.240 nan 0.000 0.454 428 C N 1.299 120.596 119.300 -0.005 0.000 2.425 428 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 428 C C 2.864 177.842 174.990 -0.019 0.000 1.280 428 C CA 0.476 59.488 59.018 -0.010 0.000 1.744 428 C CB -0.915 26.810 27.740 -0.025 0.000 1.989 428 C HN 0.533 nan 8.230 nan 0.000 0.491 429 R N 0.158 120.636 120.500 -0.037 0.000 2.062 429 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 429 R C 2.324 178.615 176.300 -0.015 0.000 1.125 429 R CA 1.090 57.170 56.100 -0.033 0.000 0.966 429 R CB -0.377 29.890 30.300 -0.055 0.000 0.861 429 R HN 0.647 nan 8.270 nan 0.000 0.433 430 Q N 0.584 120.376 119.800 -0.013 0.000 2.167 430 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 430 Q C 1.913 177.921 176.000 0.014 0.000 0.970 430 Q CA 0.942 56.746 55.803 0.002 0.000 0.855 430 Q CB 0.021 28.759 28.738 -0.000 0.000 0.911 430 Q HN 0.326 nan 8.270 nan 0.000 0.438 431 L N 1.014 122.245 121.223 0.012 0.000 2.622 431 L HA -0.082 4.258 4.340 -0.000 0.000 0.233 431 L C 1.221 178.104 176.870 0.022 0.000 1.156 431 L CA -0.067 54.784 54.840 0.018 0.000 0.866 431 L CB -0.172 41.898 42.059 0.018 0.000 0.980 431 L HN 0.195 nan 8.230 nan 0.000 0.448 432 N N 0.632 119.345 118.700 0.021 0.000 2.512 432 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 432 N C 1.515 177.044 175.510 0.030 0.000 1.073 432 N CA 0.895 53.961 53.050 0.026 0.000 0.911 432 N CB 0.065 38.566 38.487 0.023 0.000 0.964 432 N HN 0.548 nan 8.380 nan 0.000 0.447 433 I N -3.931 116.659 120.570 0.033 0.000 3.928 433 I HA 0.254 4.424 4.170 -0.000 0.000 0.335 433 I C -0.316 175.807 176.117 0.011 0.000 1.325 433 I CA -0.029 61.290 61.300 0.031 0.000 1.107 433 I CB 0.197 38.229 38.000 0.055 0.000 1.014 433 I HN -0.301 nan 8.210 nan 0.000 0.400 434 T N 3.267 117.828 114.554 0.011 0.000 2.758 434 T HA 0.173 4.523 4.350 -0.000 0.000 0.285 434 T C -0.131 174.569 174.700 0.001 0.000 0.981 434 T CA -0.282 61.820 62.100 0.004 0.000 0.965 434 T CB 1.261 70.136 68.868 0.012 0.000 0.927 434 T HN 0.284 nan 8.240 nan 0.000 0.448 435 Q N 2.220 122.009 119.800 -0.018 0.000 2.395 435 Q HA 0.184 4.524 4.340 -0.000 0.000 0.271 435 Q C 1.085 177.081 176.000 -0.007 0.000 1.026 435 Q CA 1.174 56.957 55.803 -0.033 0.000 0.900 435 Q CB 0.313 29.010 28.738 -0.068 0.000 1.266 435 Q HN 1.054 nan 8.270 nan 0.000 0.430 436 G N 2.230 111.036 108.800 0.009 0.000 2.166 436 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 436 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 436 G C -0.241 174.747 174.900 0.146 0.000 0.986 436 G CA 0.369 45.534 45.100 0.108 0.000 0.683 436 G HN 0.574 nan 8.290 nan 0.000 0.527 437 V N -0.492 119.487 119.914 0.108 0.000 2.864 437 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 437 V C -0.028 176.138 176.094 0.119 0.000 1.073 437 V CA -0.846 61.511 62.300 0.095 0.000 0.956 437 V CB 2.081 33.935 31.823 0.052 0.000 1.023 437 V HN 0.334 nan 8.190 nan 0.000 0.435 438 E N 1.066 121.331 120.200 0.110 0.000 2.292 438 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 438 E C -1.399 175.163 176.600 -0.063 0.000 0.881 438 E CA -0.477 55.978 56.400 0.093 0.000 0.754 438 E CB 2.384 32.252 29.700 0.279 0.000 1.201 438 E HN 0.664 nan 8.360 nan 0.000 0.425 439 S N 1.177 116.814 115.700 -0.104 0.000 2.565 439 S HA 0.510 4.980 4.470 -0.000 0.000 0.290 439 S C -0.532 173.915 174.600 -0.256 0.000 1.150 439 S CA -0.731 57.388 58.200 -0.135 0.000 1.058 439 S CB 1.535 64.715 63.200 -0.034 0.000 1.032 439 S HN 0.238 nan 8.310 nan 0.000 0.510 440 V N 3.558 123.349 119.914 -0.205 0.000 2.407 440 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 440 V C -0.785 175.352 176.094 0.071 0.000 1.018 440 V CA -0.741 61.460 62.300 -0.165 0.000 0.842 440 V CB 1.008 32.694 31.823 -0.228 0.000 0.996 440 V HN 0.836 nan 8.190 nan 0.000 0.426 441 F N 6.182 126.116 119.950 -0.027 0.000 2.438 441 F HA 0.562 5.089 4.527 -0.000 0.000 0.356 441 F C -0.684 175.168 175.800 0.087 0.000 1.099 441 F CA -1.245 56.770 58.000 0.025 0.000 1.185 441 F CB 0.746 39.742 39.000 -0.006 0.000 1.115 441 F HN 0.427 nan 8.300 nan 0.000 0.526 442 F N 6.596 126.130 119.950 -0.693 0.000 2.403 442 F HA 0.266 4.793 4.527 0.000 0.000 0.355 442 F C -0.278 174.909 175.800 -1.020 0.000 1.119 442 F CA -0.872 56.733 58.000 -0.659 0.000 1.007 442 F CB 0.360 39.184 39.000 -0.294 0.000 1.194 442 F HN 0.383 nan 8.300 nan 0.000 0.443 443 D N 5.229 124.813 120.400 -1.360 0.000 2.383 443 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 443 D C 1.036 176.973 176.300 -0.606 0.000 1.263 443 D CA 0.333 53.794 54.000 -0.898 0.000 0.936 443 D CB 1.309 41.782 40.800 -0.545 0.000 1.053 443 D HN 0.713 nan 8.370 nan 0.000 0.507 444 A N 3.492 126.126 122.820 -0.311 0.000 2.178 444 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 444 A C 1.546 178.926 177.584 -0.339 0.000 1.157 444 A CA 1.169 53.063 52.037 -0.237 0.000 0.689 444 A CB 0.032 18.945 19.000 -0.145 0.000 0.787 444 A HN 0.477 nan 8.150 nan 0.000 0.465 445 D N -1.017 119.245 120.400 -0.231 0.000 2.277 445 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 445 D C 1.527 177.734 176.300 -0.155 0.000 0.970 445 D CA 0.792 54.697 54.000 -0.159 0.000 0.874 445 D CB 0.112 40.871 40.800 -0.068 0.000 0.982 445 D HN 0.374 nan 8.370 nan 0.000 0.504 446 K N -0.026 120.252 120.400 -0.203 0.000 2.372 446 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 446 K C 0.644 177.084 176.600 -0.266 0.000 1.022 446 K CA 0.138 56.308 56.287 -0.194 0.000 1.125 446 K CB 1.004 33.403 32.500 -0.169 0.000 0.855 446 K HN 0.124 nan 8.250 nan 0.000 0.524 447 L N -1.038 119.983 121.223 -0.336 0.000 3.284 447 L HA 0.254 4.594 4.340 -0.000 0.000 0.294 447 L C 0.344 177.090 176.870 -0.207 0.000 1.183 447 L CA -0.276 54.344 54.840 -0.367 0.000 1.056 447 L CB 1.328 42.940 42.059 -0.745 0.000 1.513 447 L HN 0.222 nan 8.230 nan 0.000 0.601 448 G N -0.333 108.374 108.800 -0.155 0.000 2.674 448 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 448 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 448 G C -0.377 174.536 174.900 0.021 0.000 1.195 448 G CA -0.592 44.486 45.100 -0.036 0.000 0.776 448 G HN 0.251 nan 8.290 nan 0.000 0.654 449 H N 0.313 119.437 119.070 0.090 0.000 2.568 449 H HA 0.135 4.691 4.556 -0.000 0.000 0.281 449 H C 1.500 176.880 175.328 0.087 0.000 1.028 449 H CA 1.163 57.269 56.048 0.095 0.000 1.199 449 H CB 0.131 29.924 29.762 0.051 0.000 1.352 449 H HN 0.849 nan 8.280 nan 0.000 0.605 450 D N 1.501 122.020 120.400 0.199 0.000 2.720 450 D HA -0.224 4.416 4.640 -0.000 0.000 0.229 450 D C -0.788 175.543 176.300 0.051 0.000 1.198 450 D CA 0.367 54.456 54.000 0.149 0.000 0.639 450 D CB -1.074 39.749 40.800 0.038 0.000 1.003 450 D HN 0.565 nan 8.370 nan 0.000 0.411 451 E N -0.395 119.845 120.200 0.067 0.000 2.299 451 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 451 E C 1.515 178.104 176.600 -0.019 0.000 1.043 451 E CA 0.530 56.935 56.400 0.008 0.000 0.895 451 E CB 0.623 30.333 29.700 0.017 0.000 1.011 451 E HN 0.546 nan 8.360 nan 0.000 0.432 452 G N 3.359 112.118 108.800 -0.069 0.000 2.480 452 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.193 452 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.193 452 G C 0.536 175.362 174.900 -0.122 0.000 1.004 452 G CA -0.066 44.984 45.100 -0.082 0.000 0.696 452 G HN 0.575 nan 8.290 nan 0.000 0.478 453 K N -0.156 120.159 120.400 -0.142 0.000 3.426 453 K HA -0.261 4.059 4.320 -0.000 0.000 0.315 453 K C 1.241 177.730 176.600 -0.185 0.000 1.293 453 K CA 1.622 57.797 56.287 -0.186 0.000 0.955 453 K CB -1.281 31.093 32.500 -0.210 0.000 1.238 453 K HN 0.630 nan 8.250 nan 0.000 0.441 454 E N -0.215 119.868 120.200 -0.194 0.000 2.077 454 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 454 E C 1.523 177.970 176.600 -0.256 0.000 0.989 454 E CA 1.580 57.835 56.400 -0.242 0.000 0.800 454 E CB -0.147 29.365 29.700 -0.313 0.000 0.746 454 E HN 0.554 nan 8.360 nan 0.000 0.452 455 H N 0.042 119.050 119.070 -0.103 0.000 2.389 455 H HA 0.050 4.606 4.556 0.000 0.000 0.299 455 H C 2.142 177.361 175.328 -0.181 0.000 1.081 455 H CA 1.037 57.049 56.048 -0.059 0.000 1.345 455 H CB 0.136 29.947 29.762 0.081 0.000 1.393 455 H HN -0.038 nan 8.280 nan 0.000 0.520 456 R N 0.080 120.360 120.500 -0.366 0.000 2.075 456 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 456 R C 2.238 178.431 176.300 -0.178 0.000 1.126 456 R CA 1.203 57.014 56.100 -0.482 0.000 0.963 456 R CB -0.223 29.704 30.300 -0.621 0.000 0.858 456 R HN 0.145 nan 8.270 nan 0.000 0.435 457 V N 0.963 120.795 119.914 -0.137 0.000 2.343 457 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 457 V C 2.414 178.496 176.094 -0.020 0.000 1.051 457 V CA 1.980 64.240 62.300 -0.067 0.000 1.036 457 V CB -0.689 31.092 31.823 -0.069 0.000 0.654 457 V HN 0.411 nan 8.190 nan 0.000 0.451 458 A N -0.017 122.794 122.820 -0.016 0.000 1.902 458 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 458 A C 2.429 180.055 177.584 0.069 0.000 1.181 458 A CA 2.064 54.118 52.037 0.027 0.000 0.623 458 A CB -0.740 18.283 19.000 0.037 0.000 0.818 458 A HN 0.566 nan 8.150 nan 0.000 0.443 459 A N -0.456 122.416 122.820 0.086 0.000 1.877 459 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 459 A C 2.427 180.090 177.584 0.131 0.000 1.186 459 A CA 1.940 54.055 52.037 0.131 0.000 0.620 459 A CB -1.406 17.703 19.000 0.181 0.000 0.822 459 A HN 0.724 nan 8.150 nan 0.000 0.443 460 G N -0.609 108.243 108.800 0.085 0.000 2.418 460 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 460 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 460 G C 1.489 176.487 174.900 0.163 0.000 1.158 460 G CA 1.270 46.434 45.100 0.107 0.000 0.771 460 G HN 0.330 nan 8.290 nan 0.000 0.545 461 V N 0.863 120.842 119.914 0.108 0.000 2.427 461 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 461 V C 2.653 178.806 176.094 0.098 0.000 1.051 461 V CA 2.175 64.532 62.300 0.095 0.000 1.048 461 V CB -0.212 31.645 31.823 0.056 0.000 0.666 461 V HN 0.457 nan 8.190 nan 0.000 0.456 462 E N 0.514 120.776 120.200 0.105 0.000 2.077 462 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 462 E C 1.927 178.579 176.600 0.088 0.000 0.989 462 E CA 1.620 58.070 56.400 0.082 0.000 0.800 462 E CB -0.548 29.206 29.700 0.090 0.000 0.746 462 E HN 0.516 nan 8.360 nan 0.000 0.452 463 F N 0.740 120.700 119.950 0.018 0.000 2.126 463 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 463 F C 2.096 177.879 175.800 -0.028 0.000 1.096 463 F CA 1.900 59.905 58.000 0.009 0.000 1.255 463 F CB -0.654 38.376 39.000 0.049 0.000 0.997 463 F HN 0.122 nan 8.300 nan 0.000 0.479 464 A N -0.271 122.634 122.820 0.141 0.000 1.972 464 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 464 A C 2.245 179.746 177.584 -0.138 0.000 1.169 464 A CA 1.821 53.907 52.037 0.081 0.000 0.635 464 A CB -0.661 18.473 19.000 0.223 0.000 0.810 464 A HN 0.476 nan 8.150 nan 0.000 0.446 465 K N -0.013 120.325 120.400 -0.103 0.000 2.044 465 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 465 K C 2.448 178.924 176.600 -0.206 0.000 1.049 465 K CA 1.354 57.570 56.287 -0.118 0.000 0.945 465 K CB -0.141 32.325 32.500 -0.057 0.000 0.724 465 K HN 0.632 nan 8.250 nan 0.000 0.440 466 S N 0.792 116.348 115.700 -0.239 0.000 2.419 466 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 466 S C 1.602 175.961 174.600 -0.401 0.000 1.019 466 S CA 1.014 59.051 58.200 -0.271 0.000 0.982 466 S CB -0.059 63.000 63.200 -0.236 0.000 0.789 466 S HN 0.087 nan 8.310 nan 0.000 0.490 467 K N 0.804 120.818 120.400 -0.643 0.000 2.426 467 K HA 0.248 4.568 4.320 -0.000 0.000 0.193 467 K C 1.379 177.565 176.600 -0.689 0.000 1.028 467 K CA 0.633 56.440 56.287 -0.801 0.000 1.047 467 K CB -0.366 31.311 32.500 -1.371 0.000 0.821 467 K HN 0.628 nan 8.250 nan 0.000 0.513 468 G N 1.311 109.824 108.800 -0.478 0.000 2.137 468 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 468 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 468 G C 0.493 175.314 174.900 -0.131 0.000 1.002 468 G CA 0.266 45.215 45.100 -0.252 0.000 0.702 468 G HN 0.180 nan 8.290 nan 0.000 0.515 469 Y N -0.373 119.864 120.300 -0.105 0.000 2.243 469 Y HA 0.313 4.863 4.550 0.000 0.000 0.293 469 Y C 1.897 177.751 175.900 -0.077 0.000 1.124 469 Y CA 0.693 58.730 58.100 -0.106 0.000 1.159 469 Y CB -0.421 37.961 38.460 -0.131 0.000 1.008 469 Y HN 0.745 nan 8.280 nan 0.000 0.527 470 V N -1.657 118.306 119.914 0.080 0.000 2.823 470 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 470 V C -0.817 175.274 176.094 -0.006 0.000 1.072 470 V CA -1.201 61.118 62.300 0.033 0.000 0.937 470 V CB 2.165 34.015 31.823 0.044 0.000 1.013 470 V HN 0.105 nan 8.190 nan 0.000 0.430 471 Q N 0.515 120.305 119.800 -0.016 0.000 2.495 471 Q HA 0.538 4.878 4.340 -0.000 0.000 0.283 471 Q C -0.568 175.414 176.000 -0.030 0.000 1.097 471 Q CA -0.987 54.800 55.803 -0.027 0.000 0.836 471 Q CB 1.985 30.704 28.738 -0.032 0.000 1.426 471 Q HN 0.843 nan 8.270 nan 0.000 0.459 472 T N 0.575 115.110 114.554 -0.031 0.000 2.908 472 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 472 T C 0.985 175.653 174.700 -0.053 0.000 1.019 472 T CA 1.259 63.338 62.100 -0.034 0.000 1.152 472 T CB 0.118 68.969 68.868 -0.029 0.000 0.966 472 T HN 0.930 nan 8.240 nan 0.000 0.540 473 G N 3.046 111.804 108.800 -0.070 0.000 2.232 473 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 473 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 473 G C -0.102 174.680 174.900 -0.198 0.000 0.996 473 G CA -0.343 44.685 45.100 -0.120 0.000 0.626 473 G HN 0.660 nan 8.290 nan 0.000 0.509 474 D N -0.061 120.259 120.400 -0.134 0.000 2.329 474 D HA 0.549 5.189 4.640 -0.000 0.000 0.246 474 D C -0.141 176.117 176.300 -0.069 0.000 1.111 474 D CA -0.002 53.919 54.000 -0.132 0.000 0.941 474 D CB 0.565 41.339 40.800 -0.044 0.000 1.169 474 D HN 0.070 nan 8.370 nan 0.000 0.441 475 Y N 0.158 120.448 120.300 -0.016 0.000 2.310 475 Y HA 0.316 4.866 4.550 -0.000 0.000 0.326 475 Y C 0.354 176.238 175.900 -0.025 0.000 1.151 475 Y CA -1.142 56.946 58.100 -0.020 0.000 1.195 475 Y CB 1.383 39.828 38.460 -0.024 0.000 1.210 475 Y HN 0.198 nan 8.280 nan 0.000 0.483 476 C N 4.095 123.491 119.300 0.160 0.000 2.516 476 C HA 0.709 5.169 4.460 -0.000 0.000 0.338 476 C C -1.083 173.920 174.990 0.021 0.000 1.132 476 C CA -0.718 58.339 59.018 0.065 0.000 1.310 476 C CB -0.307 27.469 27.740 0.060 0.000 1.898 476 C HN 0.584 nan 8.230 nan 0.000 0.452 477 V N 6.975 126.880 119.914 -0.014 0.000 2.432 477 V HA 0.403 4.523 4.120 -0.000 0.000 0.271 477 V C 0.214 176.296 176.094 -0.020 0.000 1.046 477 V CA -0.103 62.176 62.300 -0.035 0.000 0.945 477 V CB 1.254 33.040 31.823 -0.061 0.000 0.992 477 V HN 0.714 nan 8.190 nan 0.000 0.471 478 V N 6.935 126.840 119.914 -0.016 0.000 2.483 478 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 478 V C -0.094 176.002 176.094 0.002 0.000 1.035 478 V CA -0.415 61.883 62.300 -0.004 0.000 0.896 478 V CB 1.693 33.513 31.823 -0.004 0.000 0.986 478 V HN 0.689 nan 8.190 nan 0.000 0.447 479 I N 3.458 124.038 120.570 0.017 0.000 2.865 479 I HA 0.567 4.737 4.170 -0.000 0.000 0.302 479 I C -0.844 175.325 176.117 0.087 0.000 1.140 479 I CA -0.632 60.687 61.300 0.031 0.000 1.021 479 I CB 2.486 40.490 38.000 0.007 0.000 1.233 479 I HN 0.713 nan 8.210 nan 0.000 0.427 480 H N 3.865 122.925 119.070 -0.017 0.000 3.287 480 H HA 0.591 5.147 4.556 -0.000 0.000 0.330 480 H C -2.135 173.189 175.328 -0.007 0.000 1.064 480 H CA -0.491 55.548 56.048 -0.015 0.000 1.544 480 H CB 1.734 31.482 29.762 -0.023 0.000 1.918 480 H HN 0.791 nan 8.280 nan 0.000 0.477 481 A N 4.942 127.472 122.820 -0.484 0.000 2.328 481 A HA 0.488 4.808 4.320 -0.000 0.000 0.318 481 A C -0.149 177.190 177.584 -0.408 0.000 1.347 481 A CA 0.052 51.868 52.037 -0.368 0.000 0.842 481 A CB 0.377 19.287 19.000 -0.149 0.000 1.148 481 A HN 1.011 nan 8.150 nan 0.000 0.499 490 N N 0.936 119.672 118.700 0.059 0.000 2.328 490 N HA 0.762 5.502 4.740 -0.000 0.000 0.299 490 N C -1.044 174.508 175.510 0.070 0.000 1.179 490 N CA -0.123 52.936 53.050 0.015 0.000 0.793 490 N CB 2.207 40.687 38.487 -0.011 0.000 1.366 490 N HN 0.830 nan 8.380 nan 0.000 0.493 491 Q N 0.722 120.554 119.800 0.054 0.000 2.574 491 Q HA 0.278 4.618 4.340 -0.000 0.000 0.265 491 Q C -2.096 173.925 176.000 0.034 0.000 0.975 491 Q CA -0.481 55.360 55.803 0.063 0.000 0.923 491 Q CB 1.425 30.239 28.738 0.127 0.000 1.518 491 Q HN 0.628 nan 8.270 nan 0.000 0.401 492 T N 2.797 117.358 114.554 0.011 0.000 3.041 492 T HA 0.642 4.992 4.350 -0.000 0.000 0.321 492 T C -1.296 173.394 174.700 -0.017 0.000 1.184 492 T CA -0.709 61.387 62.100 -0.006 0.000 1.050 492 T CB 1.402 70.257 68.868 -0.022 0.000 1.159 492 T HN 0.501 nan 8.240 nan 0.000 0.469 493 R N 1.441 121.927 120.500 -0.023 0.000 2.740 493 R HA 0.632 4.972 4.340 -0.000 0.000 0.273 493 R C -1.202 175.070 176.300 -0.046 0.000 0.998 493 R CA -0.904 55.177 56.100 -0.032 0.000 0.900 493 R CB 2.244 32.532 30.300 -0.021 0.000 1.223 493 R HN 0.518 nan 8.270 nan 0.000 0.466 494 I N 3.940 124.471 120.570 -0.066 0.000 2.405 494 I HA 0.284 4.454 4.170 -0.000 0.000 0.280 494 I C -0.255 175.837 176.117 -0.041 0.000 1.027 494 I CA -0.476 60.765 61.300 -0.099 0.000 1.161 494 I CB 1.037 38.901 38.000 -0.227 0.000 1.300 494 I HN 0.297 nan 8.210 nan 0.000 0.463 495 L N 5.524 126.761 121.223 0.022 0.000 2.421 495 L HA 0.423 4.763 4.340 -0.000 0.000 0.263 495 L C -0.369 176.606 176.870 0.176 0.000 1.122 495 L CA -0.808 54.074 54.840 0.070 0.000 0.804 495 L CB 1.492 43.577 42.059 0.044 0.000 1.150 495 L HN 0.421 nan 8.230 nan 0.000 0.457 496 L N 2.040 123.354 121.223 0.151 0.000 2.287 496 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 496 L C -0.228 176.675 176.870 0.054 0.000 1.022 496 L CA -0.223 54.701 54.840 0.140 0.000 0.814 496 L CB 1.566 43.690 42.059 0.107 0.000 1.217 496 L HN 0.194 nan 8.230 nan 0.000 0.420 497 V N 4.551 124.480 119.914 0.026 0.000 2.924 497 V HA 0.302 4.422 4.120 -0.000 0.000 0.305 497 V C 0.310 176.399 176.094 -0.008 0.000 1.073 497 V CA -0.358 61.947 62.300 0.009 0.000 1.098 497 V CB 1.048 32.875 31.823 0.005 0.000 1.000 497 V HN 0.850 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.198 120.200 -0.004 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 498 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440