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 3h40_1_A DATA FIRST_RESID 26 DATA SEQUENCE SSRVIVHVDL DCFYAQVEMI SNPELKDKPL GVQQKYLVVT CNYEARKLGV DATA SEQUENCE KKLMNVRDAK EKCPQLVLVN GEDLTRYREM SYKVTELLEE FSPVVERLGF DATA SEQUENCE DENFVDLTEM VEKRLQQLQS DELSAVTVSG HVYNNQSINL LDVLHIRLLV DATA SEQUENCE GSQIAAEMRE AMYNQLGLTG CAGVASNKLL AKLVSGVFKP NQQTVLLPES DATA SEQUENCE CQHLIHSLNH IKEIPGIGYK TAKCLEALGI NSVRDLQTFS PKILEKELGI DATA SEQUENCE SVAQRIQKLS FGEDNSPVIL SGPPQSFSEE DSFKKCSSEV EAKNKIEELL DATA SEQUENCE ASLLNRVCQD GRKPHTVRLI IRRYSSEKHY GRESRQCPIP SHVIQXXXXX DATA SEQUENCE XXXVMTPMVD ILMKLFRNMX XXXXXXXXTL LSVCFCNLK 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.605 174.600 0.008 0.000 1.055 26 S CA 0.000 58.203 58.200 0.006 0.000 1.107 26 S CB 0.000 63.204 63.200 0.006 0.000 0.593 27 S N 2.250 117.958 115.700 0.013 0.000 2.513 27 S HA 0.733 5.213 4.470 0.016 0.000 0.276 27 S C -0.226 174.386 174.600 0.019 0.000 1.254 27 S CA -0.424 57.786 58.200 0.017 0.000 1.053 27 S CB 0.935 64.149 63.200 0.023 0.000 0.958 27 S HN 0.634 nan 8.310 nan 0.000 0.491 28 R N 1.462 121.974 120.500 0.019 0.000 2.720 28 R HA 0.717 5.067 4.340 0.016 0.000 0.272 28 R C -1.260 175.058 176.300 0.029 0.000 0.991 28 R CA -1.013 55.100 56.100 0.022 0.000 1.010 28 R CB 1.752 32.061 30.300 0.015 0.000 1.141 28 R HN 0.536 nan 8.270 nan 0.000 0.494 29 V N 4.014 123.948 119.914 0.033 0.000 2.380 29 V HA 0.330 4.460 4.120 0.016 0.000 0.286 29 V C -0.606 175.516 176.094 0.047 0.000 1.015 29 V CA -0.629 61.695 62.300 0.038 0.000 0.834 29 V CB 1.342 33.187 31.823 0.037 0.000 1.009 29 V HN 0.525 nan 8.190 nan 0.000 0.428 30 I N 4.877 125.482 120.570 0.059 0.000 2.493 30 I HA 0.547 4.727 4.170 0.016 0.000 0.298 30 I C -0.151 176.031 176.117 0.108 0.000 0.998 30 I CA -0.756 60.600 61.300 0.093 0.000 1.137 30 I CB 1.940 40.006 38.000 0.109 0.000 1.310 30 I HN 0.329 nan 8.210 nan 0.000 0.445 31 V N 6.203 126.187 119.914 0.116 0.000 2.604 31 V HA 0.434 4.564 4.120 0.016 0.000 0.305 31 V C -0.796 175.358 176.094 0.100 0.000 1.043 31 V CA -0.426 61.920 62.300 0.078 0.000 0.888 31 V CB 1.943 33.763 31.823 -0.006 0.000 0.995 31 V HN 0.807 nan 8.190 nan 0.000 0.429 32 H N 5.798 124.820 119.070 -0.079 0.000 2.551 32 H HA 0.582 5.148 4.556 0.015 0.000 0.321 32 H C -1.525 173.651 175.328 -0.253 0.000 1.028 32 H CA -0.542 55.327 56.048 -0.298 0.000 1.215 32 H CB 1.846 31.419 29.762 -0.314 0.000 1.414 32 H HN 0.514 nan 8.280 nan 0.000 0.480 33 V N 5.821 125.335 119.914 -0.668 0.000 2.370 33 V HA 0.114 4.243 4.120 0.016 0.000 0.279 33 V C 0.015 175.703 176.094 -0.676 0.000 1.029 33 V CA -0.508 61.485 62.300 -0.512 0.000 0.870 33 V CB 1.425 33.050 31.823 -0.330 0.000 0.984 33 V HN 0.742 nan 8.190 nan 0.000 0.451 34 D N 4.693 124.807 120.400 -0.476 0.000 2.542 34 D HA 0.374 5.023 4.640 0.016 0.000 0.252 34 D C -0.519 175.674 176.300 -0.179 0.000 1.222 34 D CA -0.361 53.424 54.000 -0.358 0.000 0.895 34 D CB 1.436 42.077 40.800 -0.265 0.000 1.207 34 D HN 0.363 nan 8.370 nan 0.000 0.558 35 L N 2.812 123.933 121.223 -0.169 0.000 2.380 35 L HA 0.213 4.563 4.340 0.016 0.000 0.273 35 L C 0.621 177.511 176.870 0.034 0.000 1.138 35 L CA -0.471 54.333 54.840 -0.060 0.000 0.832 35 L CB 0.666 42.667 42.059 -0.095 0.000 1.124 35 L HN 0.268 nan 8.230 nan 0.000 0.454 36 D N 1.851 122.315 120.400 0.107 0.000 2.424 36 D HA 0.032 4.682 4.640 0.016 0.000 0.244 36 D C 0.730 177.135 176.300 0.175 0.000 1.134 36 D CA -0.084 54.029 54.000 0.188 0.000 0.881 36 D CB 0.829 41.793 40.800 0.273 0.000 1.191 36 D HN 0.838 nan 8.370 nan 0.000 0.445 37 C N 2.665 122.019 119.300 0.089 0.000 2.638 37 C HA -0.236 4.234 4.460 0.016 0.000 0.192 37 C C 1.815 176.846 174.990 0.069 0.000 1.438 37 C CA -0.917 58.099 59.018 -0.003 0.000 2.344 37 C CB -2.827 24.866 27.740 -0.079 0.000 1.518 37 C HN 0.632 nan 8.230 nan 0.000 0.342 38 F N 2.037 121.932 119.950 -0.090 0.000 2.032 38 F HA -0.168 4.368 4.527 0.015 0.000 0.297 38 F C 2.211 178.034 175.800 0.038 0.000 1.125 38 F CA 2.549 60.533 58.000 -0.026 0.000 1.202 38 F CB -0.727 38.251 39.000 -0.037 0.000 0.958 38 F HN 0.526 nan 8.300 nan 0.000 0.491 39 Y N 0.322 120.340 120.300 -0.469 0.000 2.165 39 Y HA -0.164 4.396 4.550 0.017 0.000 0.286 39 Y C 2.697 178.350 175.900 -0.413 0.000 1.155 39 Y CA 0.755 58.349 58.100 -0.843 0.000 1.164 39 Y CB -1.871 36.034 38.460 -0.924 0.000 0.978 39 Y HN 0.189 nan 8.280 nan 0.000 0.513 40 A N 0.015 122.797 122.820 -0.063 0.000 1.902 40 A HA -0.243 4.086 4.320 0.016 0.000 0.217 40 A C 2.234 179.815 177.584 -0.004 0.000 1.181 40 A CA 1.749 53.774 52.037 -0.020 0.000 0.623 40 A CB -0.791 18.200 19.000 -0.015 0.000 0.818 40 A HN 0.519 nan 8.150 nan 0.000 0.443 41 Q N -0.519 119.281 119.800 0.001 0.000 2.135 41 Q HA -0.134 4.216 4.340 0.016 0.000 0.204 41 Q C 2.186 178.183 176.000 -0.005 0.000 0.981 41 Q CA 1.727 57.551 55.803 0.036 0.000 0.856 41 Q CB -0.349 28.452 28.738 0.104 0.000 0.902 41 Q HN 0.544 nan 8.270 nan 0.000 0.425 42 V N 1.167 121.025 119.914 -0.092 0.000 2.307 42 V HA -0.206 3.924 4.120 0.016 0.000 0.245 42 V C 2.085 178.191 176.094 0.020 0.000 1.045 42 V CA 1.593 63.862 62.300 -0.052 0.000 1.024 42 V CB -0.439 31.344 31.823 -0.066 0.000 0.651 42 V HN 0.277 nan 8.190 nan 0.000 0.449 43 E N -0.192 120.035 120.200 0.045 0.000 2.110 43 E HA -0.161 4.199 4.350 0.016 0.000 0.193 43 E C 2.147 178.764 176.600 0.029 0.000 0.988 43 E CA 1.291 57.721 56.400 0.050 0.000 0.804 43 E CB -0.321 29.416 29.700 0.062 0.000 0.745 43 E HN 0.564 nan 8.360 nan 0.000 0.458 44 M N -0.159 119.458 119.600 0.028 0.000 2.254 44 M HA -0.042 4.447 4.480 0.016 0.000 0.265 44 M C 2.254 178.570 176.300 0.028 0.000 1.066 44 M CA 0.989 56.308 55.300 0.031 0.000 1.123 44 M CB -0.151 32.475 32.600 0.043 0.000 1.388 44 M HN 0.034 nan 8.290 nan 0.000 0.425 45 I N -0.712 119.873 120.570 0.024 0.000 2.439 45 I HA -0.195 3.984 4.170 0.016 0.000 0.251 45 I C 2.346 178.468 176.117 0.008 0.000 1.139 45 I CA 0.715 62.025 61.300 0.017 0.000 1.438 45 I CB -0.206 37.803 38.000 0.015 0.000 1.085 45 I HN 0.199 nan 8.210 nan 0.000 0.427 46 S N 0.562 116.265 115.700 0.006 0.000 2.344 46 S HA -0.135 4.345 4.470 0.016 0.000 0.217 46 S C 1.171 175.772 174.600 0.001 0.000 1.033 46 S CA 1.093 59.292 58.200 -0.002 0.000 1.017 46 S CB -0.289 62.907 63.200 -0.007 0.000 0.941 46 S HN 0.410 nan 8.310 nan 0.000 0.430 47 N N 1.497 120.200 118.700 0.006 0.000 2.609 47 N HA 0.231 4.981 4.740 0.016 0.000 0.234 47 N C -2.634 172.883 175.510 0.013 0.000 1.001 47 N CA -1.986 51.068 53.050 0.007 0.000 0.926 47 N CB 1.507 39.998 38.487 0.006 0.000 1.130 47 N HN -0.079 nan 8.380 nan 0.000 0.510 48 P HA -0.128 nan 4.420 nan 0.000 0.217 48 P C 0.526 177.838 177.300 0.019 0.000 1.148 48 P CA 1.278 64.389 63.100 0.018 0.000 0.828 48 P CB 0.330 32.040 31.700 0.016 0.000 0.783 49 E N -0.958 119.251 120.200 0.015 0.000 2.396 49 E HA -0.134 4.226 4.350 0.016 0.000 0.200 49 E C 1.520 178.131 176.600 0.017 0.000 1.023 49 E CA 0.520 56.929 56.400 0.015 0.000 0.857 49 E CB -0.527 29.180 29.700 0.011 0.000 0.775 49 E HN 0.337 nan 8.360 nan 0.000 0.525 50 L N 0.407 121.641 121.223 0.019 0.000 2.446 50 L HA 0.021 4.371 4.340 0.016 0.000 0.219 50 L C 1.057 177.943 176.870 0.027 0.000 1.116 50 L CA 0.219 55.072 54.840 0.021 0.000 0.844 50 L CB -0.028 42.043 42.059 0.021 0.000 0.970 50 L HN -0.048 nan 8.230 nan 0.000 0.457 51 K N 0.846 121.264 120.400 0.031 0.000 2.285 51 K HA -0.101 4.228 4.320 0.016 0.000 0.255 51 K C 0.894 177.515 176.600 0.035 0.000 1.000 51 K CA 0.730 57.039 56.287 0.038 0.000 0.887 51 K CB 0.223 32.747 32.500 0.040 0.000 0.997 51 K HN 0.256 nan 8.250 nan 0.000 0.510 52 D N -3.003 117.421 120.400 0.040 0.000 2.877 52 D HA -0.308 4.342 4.640 0.016 0.000 0.171 52 D C -0.039 176.280 176.300 0.032 0.000 1.685 52 D CA 2.283 56.304 54.000 0.036 0.000 1.617 52 D CB -1.045 39.773 40.800 0.029 0.000 1.252 52 D HN 0.521 nan 8.370 nan 0.000 0.456 53 K N 2.160 122.577 120.400 0.028 0.000 2.276 53 K HA 0.447 4.777 4.320 0.016 0.000 0.283 53 K C -2.225 174.389 176.600 0.024 0.000 1.044 53 K CA -1.043 55.257 56.287 0.023 0.000 0.944 53 K CB -0.081 32.431 32.500 0.019 0.000 1.012 53 K HN 0.250 nan 8.250 nan 0.000 0.472 54 P HA 0.010 nan 4.420 nan 0.000 0.258 54 P C -0.936 176.371 177.300 0.011 0.000 1.187 54 P CA -0.138 62.971 63.100 0.016 0.000 0.767 54 P CB 0.458 32.165 31.700 0.011 0.000 0.770 55 L N 4.334 125.563 121.223 0.009 0.000 2.346 55 L HA 0.811 5.161 4.340 0.016 0.000 0.276 55 L C -0.201 176.665 176.870 -0.006 0.000 1.006 55 L CA -0.334 54.510 54.840 0.006 0.000 0.817 55 L CB 1.976 44.043 42.059 0.014 0.000 1.272 55 L HN 0.478 nan 8.230 nan 0.000 0.421 56 G N 3.861 112.659 108.800 -0.003 0.000 2.566 56 G HA2 0.602 4.571 3.960 0.016 0.000 0.311 56 G HA3 0.602 4.571 3.960 0.016 0.000 0.311 56 G C -1.728 173.174 174.900 0.003 0.000 1.322 56 G CA -0.515 44.579 45.100 -0.011 0.000 0.969 56 G HN 0.481 nan 8.290 nan 0.000 0.490 57 V N 1.836 121.754 119.914 0.006 0.000 2.394 57 V HA 0.458 4.588 4.120 0.016 0.000 0.282 57 V C 0.198 176.310 176.094 0.030 0.000 1.031 57 V CA -0.584 61.738 62.300 0.037 0.000 0.881 57 V CB 1.278 33.143 31.823 0.069 0.000 0.982 57 V HN 0.835 nan 8.190 nan 0.000 0.451 58 Q N 4.258 124.076 119.800 0.030 0.000 2.309 58 Q HA 0.560 4.910 4.340 0.016 0.000 0.264 58 Q C -1.225 174.775 176.000 -0.000 0.000 1.008 58 Q CA -0.700 55.107 55.803 0.006 0.000 0.853 58 Q CB 1.883 30.623 28.738 0.003 0.000 1.314 58 Q HN 0.759 nan 8.270 nan 0.000 0.448 59 Q N 3.489 123.263 119.800 -0.042 0.000 2.303 59 Q HA 0.290 4.640 4.340 0.016 0.000 0.267 59 Q C -0.695 175.213 176.000 -0.154 0.000 1.011 59 Q CA -0.822 54.938 55.803 -0.071 0.000 0.740 59 Q CB 1.683 30.386 28.738 -0.059 0.000 1.250 59 Q HN 0.692 nan 8.270 nan 0.000 0.458 60 K N 0.130 120.457 120.400 -0.121 0.000 1.979 60 K HA -0.280 4.050 4.320 0.016 0.000 0.143 60 K C 0.670 177.230 176.600 -0.068 0.000 1.185 60 K CA 2.343 58.554 56.287 -0.127 0.000 0.336 60 K CB -1.526 30.815 32.500 -0.265 0.000 0.680 60 K HN 0.906 nan 8.250 nan 0.000 0.783 61 Y N 0.694 120.984 120.300 -0.016 0.000 2.571 61 Y HA 0.692 5.252 4.550 0.016 0.000 0.275 61 Y C 0.459 176.351 175.900 -0.014 0.000 1.179 61 Y CA -0.648 57.444 58.100 -0.012 0.000 1.242 61 Y CB 0.212 38.665 38.460 -0.012 0.000 1.126 61 Y HN 0.223 nan 8.280 nan 0.000 0.524 62 L N 0.374 121.484 121.223 -0.188 0.000 2.341 62 L HA 0.668 5.018 4.340 0.016 0.000 0.267 62 L C -0.824 176.009 176.870 -0.061 0.000 1.009 62 L CA -1.221 53.552 54.840 -0.112 0.000 0.819 62 L CB 2.600 44.514 42.059 -0.241 0.000 1.323 62 L HN -0.109 nan 8.230 nan 0.000 0.425 63 V N 3.700 123.594 119.914 -0.034 0.000 2.277 63 V HA 0.089 4.219 4.120 0.016 0.000 0.269 63 V C 0.925 176.988 176.094 -0.051 0.000 1.036 63 V CA -0.266 62.015 62.300 -0.030 0.000 0.821 63 V CB 1.125 32.935 31.823 -0.021 0.000 1.052 63 V HN 0.699 nan 8.190 nan 0.000 0.462 64 V N 1.962 121.844 119.914 -0.053 0.000 2.358 64 V HA 0.036 4.166 4.120 0.016 0.000 0.246 64 V C 0.871 176.896 176.094 -0.115 0.000 1.047 64 V CA 1.987 64.239 62.300 -0.081 0.000 1.035 64 V CB -0.260 31.529 31.823 -0.056 0.000 0.658 64 V HN 0.746 nan 8.190 nan 0.000 0.452 65 T N -0.502 113.992 114.554 -0.100 0.000 2.821 65 T HA 0.646 5.006 4.350 0.016 0.000 0.306 65 T C -1.218 173.425 174.700 -0.094 0.000 1.313 65 T CA 0.002 62.023 62.100 -0.131 0.000 1.012 65 T CB 1.457 70.207 68.868 -0.196 0.000 1.298 65 T HN 1.134 nan 8.240 nan 0.000 0.502 66 C N 2.592 121.821 119.300 -0.118 0.000 3.239 66 C HA 0.872 5.342 4.460 0.016 0.000 0.317 66 C C -0.188 174.726 174.990 -0.128 0.000 1.310 66 C CA -1.330 57.632 59.018 -0.094 0.000 1.371 66 C CB 0.396 28.086 27.740 -0.083 0.000 1.714 66 C HN 1.060 nan 8.230 nan 0.000 0.473 67 N N 0.117 118.776 118.700 -0.067 0.000 2.399 67 N HA 0.167 4.917 4.740 0.016 0.000 0.250 67 N C 0.231 175.698 175.510 -0.071 0.000 1.272 67 N CA -0.269 52.762 53.050 -0.032 0.000 0.928 67 N CB 0.162 38.678 38.487 0.048 0.000 1.158 67 N HN 0.757 nan 8.380 nan 0.000 0.463 68 Y N -1.048 119.256 120.300 0.006 0.000 2.256 68 Y HA -0.212 4.351 4.550 0.022 0.000 0.288 68 Y C 2.764 178.667 175.900 0.005 0.000 1.155 68 Y CA 2.578 60.681 58.100 0.005 0.000 1.203 68 Y CB -0.908 37.557 38.460 0.009 0.000 0.980 68 Y HN 0.809 nan 8.280 nan 0.000 0.530 69 E N 0.514 120.796 120.200 0.136 0.000 2.033 69 E HA -0.248 4.112 4.350 0.016 0.000 0.199 69 E C 2.372 178.997 176.600 0.042 0.000 1.011 69 E CA 1.811 58.260 56.400 0.080 0.000 0.815 69 E CB -1.349 28.388 29.700 0.061 0.000 0.755 69 E HN 0.510 nan 8.360 nan 0.000 0.451 70 A N 0.411 123.241 122.820 0.017 0.000 1.978 70 A HA -0.143 4.187 4.320 0.016 0.000 0.220 70 A C 2.339 179.911 177.584 -0.020 0.000 1.170 70 A CA 2.061 54.095 52.037 -0.004 0.000 0.636 70 A CB -0.437 18.554 19.000 -0.016 0.000 0.810 70 A HN 0.449 nan 8.150 nan 0.000 0.448 71 R N -0.047 120.427 120.500 -0.044 0.000 2.115 71 R HA -0.099 4.251 4.340 0.016 0.000 0.230 71 R C 1.887 178.180 176.300 -0.011 0.000 1.111 71 R CA 1.593 57.652 56.100 -0.067 0.000 0.976 71 R CB -0.193 30.003 30.300 -0.173 0.000 0.870 71 R HN 0.521 nan 8.270 nan 0.000 0.445 72 K N -0.067 120.349 120.400 0.027 0.000 2.147 72 K HA -0.097 4.232 4.320 0.016 0.000 0.205 72 K C 0.924 177.536 176.600 0.020 0.000 1.049 72 K CA 0.816 57.126 56.287 0.040 0.000 0.936 72 K CB 0.081 32.614 32.500 0.056 0.000 0.722 72 K HN 0.116 nan 8.250 nan 0.000 0.446 73 L N -0.000 121.230 121.223 0.011 0.000 2.715 73 L HA 0.167 4.516 4.340 0.016 0.000 0.238 73 L C 1.172 178.041 176.870 -0.001 0.000 1.212 73 L CA 0.686 55.529 54.840 0.006 0.000 1.017 73 L CB -0.013 42.049 42.059 0.006 0.000 1.269 73 L HN 0.402 nan 8.230 nan 0.000 0.452 74 G N -1.739 107.058 108.800 -0.005 0.000 2.299 74 G HA2 -0.276 3.693 3.960 0.016 0.000 0.237 74 G HA3 -0.276 3.693 3.960 0.016 0.000 0.237 74 G C 0.449 175.336 174.900 -0.021 0.000 1.027 74 G CA 0.004 45.097 45.100 -0.011 0.000 0.619 74 G HN 0.105 nan 8.290 nan 0.000 0.513 75 V N 1.931 121.830 119.914 -0.025 0.000 2.557 75 V HA 0.454 4.584 4.120 0.016 0.000 0.301 75 V C 0.862 176.924 176.094 -0.053 0.000 1.026 75 V CA 1.473 63.752 62.300 -0.035 0.000 1.137 75 V CB 0.332 32.133 31.823 -0.037 0.000 0.917 75 V HN 1.001 nan 8.190 nan 0.000 0.484 76 K N 3.497 123.867 120.400 -0.051 0.000 2.267 76 K HA 0.815 5.144 4.320 0.016 0.000 0.246 76 K C 0.180 176.738 176.600 -0.070 0.000 0.954 76 K CA -0.371 55.878 56.287 -0.063 0.000 0.824 76 K CB 0.950 33.421 32.500 -0.048 0.000 1.167 76 K HN 0.995 nan 8.250 nan 0.000 0.431 77 K N 1.136 121.482 120.400 -0.089 0.000 2.489 77 K HA 0.476 4.806 4.320 0.016 0.000 0.278 77 K C 0.792 177.347 176.600 -0.076 0.000 1.000 77 K CA 0.667 56.897 56.287 -0.096 0.000 1.012 77 K CB -0.959 31.473 32.500 -0.113 0.000 0.903 77 K HN 1.405 nan 8.250 nan 0.000 0.485 78 L N -0.607 120.572 121.223 -0.075 0.000 3.664 78 L HA -0.171 4.179 4.340 0.016 0.000 0.560 78 L C 0.100 176.949 176.870 -0.034 0.000 1.285 78 L CA 0.283 55.087 54.840 -0.061 0.000 0.864 78 L CB -1.441 40.577 42.059 -0.067 0.000 1.512 78 L HN 0.927 nan 8.230 nan 0.000 0.853 79 M N 0.734 120.320 119.600 -0.022 0.000 2.395 79 M HA 0.525 5.014 4.480 0.016 0.000 0.307 79 M C 0.636 176.954 176.300 0.030 0.000 1.091 79 M CA 0.295 55.595 55.300 0.000 0.000 0.919 79 M CB 1.649 34.242 32.600 -0.013 0.000 1.662 79 M HN 0.329 nan 8.290 nan 0.000 0.440 80 N N 2.161 120.898 118.700 0.061 0.000 2.353 80 N HA 0.185 4.935 4.740 0.016 0.000 0.248 80 N C 0.714 176.265 175.510 0.067 0.000 1.240 80 N CA 0.224 53.338 53.050 0.106 0.000 0.862 80 N CB 0.148 38.683 38.487 0.079 0.000 1.086 80 N HN 0.611 nan 8.380 nan 0.000 0.453 81 V N 1.694 121.660 119.914 0.087 0.000 2.282 81 V HA -0.293 3.837 4.120 0.016 0.000 0.249 81 V C 3.241 179.355 176.094 0.033 0.000 1.057 81 V CA 2.958 65.289 62.300 0.053 0.000 1.032 81 V CB -1.356 30.505 31.823 0.063 0.000 0.645 81 V HN 1.055 nan 8.190 nan 0.000 0.447 82 R N 0.646 121.164 120.500 0.031 0.000 2.113 82 R HA -0.298 4.051 4.340 0.016 0.000 0.231 82 R C 1.968 178.274 176.300 0.009 0.000 1.129 82 R CA 2.474 58.582 56.100 0.014 0.000 0.915 82 R CB -1.828 nan 30.300 nan 0.000 0.837 82 R HN 0.617 nan 8.270 nan 0.000 0.430 83 D N 0.006 120.411 120.400 0.009 0.000 2.315 83 D HA -0.022 4.628 4.640 0.016 0.000 0.211 83 D C 1.866 178.168 176.300 0.003 0.000 0.977 83 D CA 1.416 55.418 54.000 0.004 0.000 0.894 83 D CB -0.052 40.750 40.800 0.003 0.000 0.910 83 D HN 0.653 nan 8.370 nan 0.000 0.490 84 A N 0.049 122.873 122.820 0.007 0.000 1.984 84 A HA -0.024 4.306 4.320 0.016 0.000 0.214 84 A C 1.928 179.513 177.584 0.002 0.000 1.173 84 A CA 0.667 52.706 52.037 0.003 0.000 0.673 84 A CB 0.101 19.104 19.000 0.005 0.000 0.830 84 A HN 0.051 nan 8.150 nan 0.000 0.453 85 K N -0.560 119.844 120.400 0.006 0.000 2.262 85 K HA 0.075 4.405 4.320 0.016 0.000 0.200 85 K C 1.791 178.393 176.600 0.003 0.000 1.049 85 K CA 0.878 57.168 56.287 0.005 0.000 0.979 85 K CB 0.113 32.617 32.500 0.008 0.000 0.773 85 K HN 0.492 nan 8.250 nan 0.000 0.474 86 E N 1.429 121.630 120.200 0.002 0.000 2.512 86 E HA -0.049 4.311 4.350 0.016 0.000 0.195 86 E C 1.528 178.128 176.600 -0.000 0.000 1.083 86 E CA 1.152 57.552 56.400 0.001 0.000 0.873 86 E CB -0.667 29.033 29.700 -0.001 0.000 0.897 86 E HN 0.417 nan 8.360 nan 0.000 0.514 87 K N -1.320 119.080 120.400 -0.001 0.000 2.464 87 K HA 0.474 4.804 4.320 0.016 0.000 0.206 87 K C 0.836 177.436 176.600 -0.001 0.000 1.186 87 K CA 0.710 56.995 56.287 -0.002 0.000 0.990 87 K CB 0.002 32.499 32.500 -0.004 0.000 1.003 87 K HN 0.731 nan 8.250 nan 0.000 0.562 88 C N 2.172 121.472 119.300 0.000 0.000 3.319 88 C HA 0.452 4.922 4.460 0.016 0.000 0.258 88 C C -3.029 171.963 174.990 0.003 0.000 1.068 88 C CA -1.488 57.531 59.018 0.001 0.000 1.193 88 C CB 0.448 28.188 27.740 -0.000 0.000 1.770 88 C HN 0.273 nan 8.230 nan 0.000 0.604 89 P HA 0.059 nan 4.420 nan 0.000 0.251 89 P C 0.542 177.845 177.300 0.005 0.000 1.624 89 P CA 0.948 64.050 63.100 0.004 0.000 0.907 89 P CB -0.483 31.219 31.700 0.004 0.000 1.867 90 Q N -2.060 117.743 119.800 0.006 0.000 1.671 90 Q HA 0.073 4.422 4.340 0.016 0.000 0.177 90 Q C 0.293 176.297 176.000 0.007 0.000 0.680 90 Q CA -0.435 55.371 55.803 0.007 0.000 0.748 90 Q CB -0.638 28.105 28.738 0.007 0.000 1.198 90 Q HN 0.055 nan 8.270 nan 0.000 0.387 91 L N 3.248 124.474 121.223 0.006 0.000 2.615 91 L HA 0.088 4.438 4.340 0.016 0.000 0.284 91 L C -0.434 176.440 176.870 0.007 0.000 1.237 91 L CA 0.506 55.349 54.840 0.005 0.000 0.905 91 L CB 0.931 42.991 42.059 0.002 0.000 1.149 91 L HN 0.087 nan 8.230 nan 0.000 0.499 92 V N 6.661 126.579 119.914 0.008 0.000 2.644 92 V HA 0.416 4.546 4.120 0.016 0.000 0.295 92 V C 0.306 176.405 176.094 0.009 0.000 1.053 92 V CA -0.592 61.714 62.300 0.009 0.000 0.987 92 V CB 1.460 33.289 31.823 0.011 0.000 1.006 92 V HN 0.646 nan 8.190 nan 0.000 0.472 93 L N 4.184 125.413 121.223 0.010 0.000 2.408 93 L HA 0.705 5.055 4.340 0.016 0.000 0.268 93 L C -0.991 175.888 176.870 0.014 0.000 0.986 93 L CA -0.704 54.144 54.840 0.012 0.000 0.820 93 L CB 2.229 44.295 42.059 0.012 0.000 1.303 93 L HN 0.329 nan 8.230 nan 0.000 0.411 94 V N 1.623 121.549 119.914 0.020 0.000 2.680 94 V HA 0.346 4.475 4.120 0.016 0.000 0.309 94 V C -0.172 175.939 176.094 0.028 0.000 1.052 94 V CA -0.825 61.488 62.300 0.023 0.000 0.908 94 V CB 2.166 34.008 31.823 0.031 0.000 1.001 94 V HN 0.767 nan 8.190 nan 0.000 0.431 95 N N 2.324 121.034 118.700 0.017 0.000 2.497 95 N HA 0.213 4.963 4.740 0.016 0.000 0.271 95 N C 0.509 176.037 175.510 0.031 0.000 1.142 95 N CA 0.462 53.519 53.050 0.013 0.000 0.965 95 N CB 1.798 40.280 38.487 -0.008 0.000 1.077 95 N HN 0.941 nan 8.380 nan 0.000 0.462 96 G N 2.720 111.556 108.800 0.060 0.000 3.993 96 G HA2 0.081 4.050 3.960 0.016 0.000 0.294 96 G HA3 0.081 4.050 3.960 0.016 0.000 0.294 96 G C 0.722 175.669 174.900 0.078 0.000 1.043 96 G CA -0.245 44.935 45.100 0.134 0.000 0.839 96 G HN 0.684 nan 8.290 nan 0.000 0.516 97 E N 0.253 120.453 120.200 -0.000 0.000 2.150 97 E HA -0.071 4.288 4.350 0.016 0.000 0.193 97 E C 0.270 176.841 176.600 -0.047 0.000 0.985 97 E CA 0.406 56.792 56.400 -0.024 0.000 0.814 97 E CB 0.271 29.940 29.700 -0.052 0.000 0.752 97 E HN 0.289 nan 8.360 nan 0.000 0.466 98 D N 0.520 120.860 120.400 -0.099 0.000 2.339 98 D HA 0.047 4.696 4.640 0.016 0.000 0.241 98 D C 0.509 176.652 176.300 -0.262 0.000 1.183 98 D CA -0.052 53.865 54.000 -0.138 0.000 0.859 98 D CB 0.844 41.553 40.800 -0.151 0.000 1.067 98 D HN 0.013 nan 8.370 nan 0.000 0.484 99 L N 2.945 124.086 121.223 -0.138 0.000 2.599 99 L HA -0.013 4.337 4.340 0.016 0.000 0.230 99 L C 2.033 178.813 176.870 -0.151 0.000 1.141 99 L CA 0.055 54.833 54.840 -0.104 0.000 0.877 99 L CB -0.419 41.792 42.059 0.254 0.000 1.009 99 L HN 0.371 nan 8.230 nan 0.000 0.447 100 T N 0.442 114.892 114.554 -0.173 0.000 2.592 100 T HA -0.293 4.067 4.350 0.016 0.000 0.267 100 T C 2.000 176.608 174.700 -0.152 0.000 1.060 100 T CA 1.883 63.909 62.100 -0.124 0.000 1.167 100 T CB -0.223 68.571 68.868 -0.123 0.000 0.863 100 T HN 0.424 nan 8.240 nan 0.000 0.431 101 R N -0.287 120.030 120.500 -0.306 0.000 2.115 101 R HA 0.032 4.382 4.340 0.016 0.000 0.226 101 R C 2.418 178.661 176.300 -0.096 0.000 1.100 101 R CA 1.089 57.057 56.100 -0.220 0.000 0.980 101 R CB -0.402 29.736 30.300 -0.270 0.000 0.875 101 R HN 0.582 nan 8.270 nan 0.000 0.445 102 Y N 0.465 120.709 120.300 -0.094 0.000 2.163 102 Y HA -0.170 4.390 4.550 0.017 0.000 0.288 102 Y C 2.775 178.783 175.900 0.180 0.000 1.136 102 Y CA 0.592 58.678 58.100 -0.023 0.000 1.147 102 Y CB -0.196 38.200 38.460 -0.107 0.000 0.987 102 Y HN -0.006 nan 8.280 nan 0.000 0.509 103 R N 1.062 121.664 120.500 0.169 0.000 2.091 103 R HA -0.210 4.139 4.340 0.016 0.000 0.238 103 R C 1.860 178.161 176.300 0.001 0.000 1.136 103 R CA 2.014 57.980 56.100 -0.223 0.000 0.959 103 R CB -0.206 30.030 30.300 -0.105 0.000 0.856 103 R HN 0.458 nan 8.270 nan 0.000 0.437 104 E N -0.124 120.119 120.200 0.071 0.000 2.077 104 E HA -0.234 4.126 4.350 0.016 0.000 0.193 104 E C 1.904 178.589 176.600 0.142 0.000 0.989 104 E CA 1.544 58.006 56.400 0.103 0.000 0.800 104 E CB -0.122 29.605 29.700 0.045 0.000 0.746 104 E HN 0.201 nan 8.360 nan 0.000 0.452 105 M N 0.524 120.233 119.600 0.182 0.000 2.175 105 M HA -0.118 4.372 4.480 0.016 0.000 0.264 105 M C 2.263 178.713 176.300 0.250 0.000 1.063 105 M CA 1.316 56.767 55.300 0.252 0.000 1.119 105 M CB -0.305 32.505 32.600 0.349 0.000 1.377 105 M HN -0.061 nan 8.290 nan 0.000 0.415 106 S N -0.919 114.922 115.700 0.235 0.000 2.374 106 S HA -0.206 4.273 4.470 0.016 0.000 0.227 106 S C 1.901 176.345 174.600 -0.260 0.000 1.037 106 S CA 1.599 59.720 58.200 -0.132 0.000 1.024 106 S CB -0.490 62.499 63.200 -0.351 0.000 0.861 106 S HN 0.655 nan 8.310 nan 0.000 0.456 107 Y N 1.262 121.522 120.300 -0.067 0.000 2.314 107 Y HA 0.097 4.657 4.550 0.017 0.000 0.293 107 Y C 2.445 178.338 175.900 -0.012 0.000 1.129 107 Y CA 1.103 59.172 58.100 -0.052 0.000 1.201 107 Y CB -0.027 38.401 38.460 -0.054 0.000 0.999 107 Y HN 0.221 nan 8.280 nan 0.000 0.541 108 K N -0.535 119.941 120.400 0.128 0.000 2.097 108 K HA -0.135 4.194 4.320 0.016 0.000 0.205 108 K C 1.979 178.616 176.600 0.062 0.000 1.050 108 K CA 1.343 57.687 56.287 0.095 0.000 0.938 108 K CB -0.360 32.194 32.500 0.089 0.000 0.718 108 K HN 0.111 nan 8.250 nan 0.000 0.442 109 V N 1.225 121.154 119.914 0.024 0.000 2.261 109 V HA -0.263 3.866 4.120 0.016 0.000 0.246 109 V C 2.142 178.224 176.094 -0.020 0.000 1.047 109 V CA 2.160 64.452 62.300 -0.014 0.000 1.015 109 V CB -0.626 31.140 31.823 -0.094 0.000 0.642 109 V HN 0.399 nan 8.190 nan 0.000 0.446 110 T N -0.456 114.064 114.554 -0.057 0.000 2.684 110 T HA -0.246 4.114 4.350 0.016 0.000 0.267 110 T C 1.799 176.526 174.700 0.046 0.000 1.036 110 T CA 1.866 63.947 62.100 -0.032 0.000 1.148 110 T CB -0.292 68.528 68.868 -0.079 0.000 0.863 110 T HN 0.584 nan 8.240 nan 0.000 0.436 111 E N 0.535 120.782 120.200 0.078 0.000 2.110 111 E HA -0.055 4.305 4.350 0.016 0.000 0.193 111 E C 2.220 178.874 176.600 0.091 0.000 0.988 111 E CA 0.687 57.141 56.400 0.090 0.000 0.804 111 E CB -0.262 29.493 29.700 0.092 0.000 0.745 111 E HN 0.394 nan 8.360 nan 0.000 0.458 112 L N 0.870 122.150 121.223 0.095 0.000 2.083 112 L HA -0.180 4.170 4.340 0.016 0.000 0.209 112 L C 2.138 179.151 176.870 0.238 0.000 1.083 112 L CA 1.059 55.981 54.840 0.137 0.000 0.752 112 L CB -0.030 42.108 42.059 0.131 0.000 0.899 112 L HN 0.159 nan 8.230 nan 0.000 0.433 113 L N -0.437 120.888 121.223 0.170 0.000 2.093 113 L HA -0.182 4.168 4.340 0.016 0.000 0.208 113 L C 2.432 179.432 176.870 0.217 0.000 1.085 113 L CA 1.198 56.147 54.840 0.182 0.000 0.755 113 L CB -0.534 41.542 42.059 0.027 0.000 0.904 113 L HN 0.311 nan 8.230 nan 0.000 0.435 114 E N -0.072 120.213 120.200 0.141 0.000 2.204 114 E HA -0.264 4.096 4.350 0.016 0.000 0.195 114 E C 1.970 178.638 176.600 0.113 0.000 0.990 114 E CA 0.849 57.318 56.400 0.115 0.000 0.821 114 E CB 0.022 29.773 29.700 0.085 0.000 0.750 114 E HN 0.452 nan 8.360 nan 0.000 0.477 115 E N -0.022 120.247 120.200 0.114 0.000 2.106 115 E HA -0.169 4.190 4.350 0.016 0.000 0.192 115 E C 1.525 178.117 176.600 -0.015 0.000 0.984 115 E CA 0.728 57.138 56.400 0.017 0.000 0.806 115 E CB 0.025 29.692 29.700 -0.056 0.000 0.750 115 E HN 0.192 nan 8.360 nan 0.000 0.458 116 F N 0.306 120.265 119.950 0.014 0.000 2.113 116 F HA -0.011 4.527 4.527 0.017 0.000 0.297 116 F C 1.289 177.099 175.800 0.017 0.000 1.103 116 F CA 0.756 58.764 58.000 0.014 0.000 1.248 116 F CB 0.222 39.230 39.000 0.013 0.000 0.999 116 F HN -0.181 nan 8.300 nan 0.000 0.475 117 S N -0.871 114.961 115.700 0.221 0.000 2.592 117 S HA 0.251 4.731 4.470 0.016 0.000 0.275 117 S C -1.983 172.678 174.600 0.102 0.000 1.169 117 S CA -1.195 57.083 58.200 0.130 0.000 0.958 117 S CB 1.543 64.817 63.200 0.123 0.000 1.095 117 S HN -0.204 nan 8.310 nan 0.000 0.471 118 P HA -0.050 nan 4.420 nan 0.000 0.219 118 P C 0.299 177.636 177.300 0.061 0.000 1.146 118 P CA 0.860 63.997 63.100 0.062 0.000 0.808 118 P CB -0.033 31.695 31.700 0.047 0.000 0.779 119 V N 2.093 122.044 119.914 0.061 0.000 2.276 119 V HA 0.110 4.240 4.120 0.016 0.000 0.249 119 V C 0.337 176.474 176.094 0.070 0.000 1.160 119 V CA -0.125 62.210 62.300 0.058 0.000 1.042 119 V CB 0.568 32.420 31.823 0.048 0.000 1.224 119 V HN -0.180 nan 8.190 nan 0.000 0.496 120 V N 4.165 124.123 119.914 0.073 0.000 2.487 120 V HA 0.457 4.587 4.120 0.016 0.000 0.298 120 V C -0.123 176.023 176.094 0.088 0.000 1.028 120 V CA -0.719 61.630 62.300 0.082 0.000 0.860 120 V CB 2.144 34.006 31.823 0.065 0.000 0.991 120 V HN 0.846 nan 8.190 nan 0.000 0.427 121 E N 4.554 124.832 120.200 0.129 0.000 2.158 121 E HA 0.530 4.890 4.350 0.016 0.000 0.271 121 E C -0.539 176.155 176.600 0.157 0.000 0.911 121 E CA -0.789 55.696 56.400 0.142 0.000 0.767 121 E CB 1.250 31.045 29.700 0.157 0.000 1.120 121 E HN 0.598 nan 8.360 nan 0.000 0.405 122 R N 2.898 123.453 120.500 0.093 0.000 2.457 122 R HA 0.448 4.798 4.340 0.016 0.000 0.284 122 R C -0.801 175.560 176.300 0.101 0.000 1.024 122 R CA -0.872 55.255 56.100 0.044 0.000 1.025 122 R CB 0.891 31.176 30.300 -0.025 0.000 1.063 122 R HN 0.320 nan 8.270 nan 0.000 0.493 123 L N 1.914 123.186 121.223 0.082 0.000 2.485 123 L HA 0.415 4.765 4.340 0.016 0.000 0.260 123 L C 0.024 176.926 176.870 0.053 0.000 0.998 123 L CA 0.604 55.510 54.840 0.111 0.000 0.883 123 L CB 1.157 43.340 42.059 0.207 0.000 1.196 123 L HN 0.915 nan 8.230 nan 0.000 0.443 124 G N 3.163 112.004 108.800 0.070 0.000 2.693 124 G HA2 -0.309 3.661 3.960 0.016 0.000 0.226 124 G HA3 -0.309 3.661 3.960 0.016 0.000 0.226 124 G C 0.516 175.547 174.900 0.217 0.000 1.354 124 G CA 0.303 45.448 45.100 0.076 0.000 0.873 124 G HN 0.473 nan 8.290 nan 0.000 0.562 125 F N 0.509 120.415 119.950 -0.073 0.000 2.664 125 F HA 0.132 4.668 4.527 0.015 0.000 0.296 125 F C 2.253 177.832 175.800 -0.367 0.000 1.125 125 F CA 0.731 58.662 58.000 -0.114 0.000 1.444 125 F CB 0.290 39.388 39.000 0.163 0.000 1.114 125 F HN 0.509 nan 8.300 nan 0.000 0.576 126 D N -1.200 119.102 120.400 -0.163 0.000 2.433 126 D HA 0.064 4.714 4.640 0.016 0.000 0.211 126 D C -0.115 175.989 176.300 -0.326 0.000 1.114 126 D CA 0.118 53.870 54.000 -0.413 0.000 0.837 126 D CB -0.184 40.423 40.800 -0.320 0.000 0.984 126 D HN 0.157 nan 8.370 nan 0.000 0.505 127 E N -0.114 119.940 120.200 -0.243 0.000 2.266 127 E HA 0.489 4.849 4.350 0.016 0.000 0.268 127 E C -0.810 175.633 176.600 -0.261 0.000 0.879 127 E CA -0.914 55.310 56.400 -0.294 0.000 0.762 127 E CB 1.713 31.304 29.700 -0.183 0.000 1.199 127 E HN -0.006 nan 8.360 nan 0.000 0.422 128 N N 1.724 120.203 118.700 -0.368 0.000 2.277 128 N HA 0.419 5.169 4.740 0.016 0.000 0.286 128 N C -1.511 173.826 175.510 -0.289 0.000 1.140 128 N CA -0.485 52.434 53.050 -0.218 0.000 0.799 128 N CB 1.712 40.097 38.487 -0.169 0.000 1.596 128 N HN 0.240 nan 8.380 nan 0.000 0.473 129 F N 0.703 120.661 119.950 0.014 0.000 2.495 129 F HA 0.525 5.063 4.527 0.017 0.000 0.327 129 F C 0.051 175.858 175.800 0.012 0.000 1.103 129 F CA -0.730 57.298 58.000 0.047 0.000 0.949 129 F CB 1.828 40.867 39.000 0.065 0.000 1.142 129 F HN -0.024 nan 8.300 nan 0.000 0.457 130 V N 2.076 122.104 119.914 0.191 0.000 2.638 130 V HA 0.247 4.377 4.120 0.016 0.000 0.306 130 V C -0.928 175.229 176.094 0.106 0.000 1.052 130 V CA -0.932 61.434 62.300 0.110 0.000 0.885 130 V CB 1.916 33.763 31.823 0.041 0.000 0.999 130 V HN 0.608 nan 8.190 nan 0.000 0.424 131 D N 4.040 124.491 120.400 0.085 0.000 2.365 131 D HA 0.290 4.940 4.640 0.016 0.000 0.237 131 D C 0.554 176.889 176.300 0.058 0.000 1.190 131 D CA -0.046 53.993 54.000 0.065 0.000 0.867 131 D CB 1.456 42.284 40.800 0.047 0.000 1.050 131 D HN 0.507 nan 8.370 nan 0.000 0.491 132 L N 3.022 124.277 121.223 0.053 0.000 2.607 132 L HA 0.008 4.358 4.340 0.016 0.000 0.228 132 L C 2.115 179.013 176.870 0.046 0.000 1.123 132 L CA -0.038 54.833 54.840 0.050 0.000 0.890 132 L CB -0.038 42.045 42.059 0.040 0.000 1.103 132 L HN 0.331 nan 8.230 nan 0.000 0.468 133 T N 0.037 114.615 114.554 0.041 0.000 2.597 133 T HA -0.275 4.085 4.350 0.016 0.000 0.267 133 T C 1.675 176.396 174.700 0.034 0.000 1.053 133 T CA 1.825 63.946 62.100 0.035 0.000 1.165 133 T CB -0.127 68.759 68.868 0.029 0.000 0.863 133 T HN 0.411 nan 8.240 nan 0.000 0.427 134 E N 0.278 120.499 120.200 0.035 0.000 2.077 134 E HA -0.081 4.279 4.350 0.016 0.000 0.193 134 E C 2.218 178.841 176.600 0.038 0.000 0.989 134 E CA 0.897 57.317 56.400 0.033 0.000 0.800 134 E CB -0.231 29.488 29.700 0.032 0.000 0.746 134 E HN 0.438 nan 8.360 nan 0.000 0.452 135 M N 0.442 120.070 119.600 0.047 0.000 2.159 135 M HA -0.165 4.325 4.480 0.016 0.000 0.263 135 M C 2.184 178.513 176.300 0.049 0.000 1.063 135 M CA 1.125 56.458 55.300 0.055 0.000 1.110 135 M CB 0.138 32.785 32.600 0.078 0.000 1.374 135 M HN -0.006 nan 8.290 nan 0.000 0.411 136 V N 0.385 120.326 119.914 0.045 0.000 2.343 136 V HA -0.243 3.887 4.120 0.016 0.000 0.247 136 V C 2.360 178.474 176.094 0.034 0.000 1.051 136 V CA 1.701 64.025 62.300 0.039 0.000 1.036 136 V CB -0.727 31.118 31.823 0.037 0.000 0.654 136 V HN 0.453 nan 8.190 nan 0.000 0.451 137 E N 0.207 120.425 120.200 0.031 0.000 2.051 137 E HA -0.252 4.108 4.350 0.016 0.000 0.192 137 E C 2.257 178.872 176.600 0.024 0.000 0.991 137 E CA 1.532 57.947 56.400 0.026 0.000 0.799 137 E CB -0.289 29.425 29.700 0.023 0.000 0.748 137 E HN 0.588 nan 8.360 nan 0.000 0.449 138 K N 0.789 121.205 120.400 0.026 0.000 2.063 138 K HA -0.159 4.171 4.320 0.016 0.000 0.208 138 K C 2.173 178.787 176.600 0.024 0.000 1.048 138 K CA 1.245 57.546 56.287 0.024 0.000 0.928 138 K CB 0.025 32.540 32.500 0.025 0.000 0.713 138 K HN -0.039 nan 8.250 nan 0.000 0.442 139 R N 0.366 120.884 120.500 0.029 0.000 2.075 139 R HA -0.054 4.296 4.340 0.016 0.000 0.232 139 R C 2.477 178.791 176.300 0.024 0.000 1.126 139 R CA 1.262 57.379 56.100 0.028 0.000 0.963 139 R CB -0.326 29.994 30.300 0.035 0.000 0.858 139 R HN 0.258 nan 8.270 nan 0.000 0.435 140 L N 0.739 121.976 121.223 0.024 0.000 2.083 140 L HA -0.207 4.143 4.340 0.016 0.000 0.209 140 L C 2.344 179.225 176.870 0.018 0.000 1.083 140 L CA 1.405 56.258 54.840 0.021 0.000 0.752 140 L CB -0.340 41.733 42.059 0.023 0.000 0.899 140 L HN 0.276 nan 8.230 nan 0.000 0.433 141 Q N -0.801 119.009 119.800 0.017 0.000 2.364 141 Q HA -0.184 4.165 4.340 0.016 0.000 0.207 141 Q C 2.081 178.089 176.000 0.012 0.000 0.970 141 Q CA 0.802 56.613 55.803 0.014 0.000 0.888 141 Q CB 0.153 28.899 28.738 0.013 0.000 0.951 141 Q HN 0.473 nan 8.270 nan 0.000 0.469 142 Q N -0.199 119.609 119.800 0.014 0.000 2.269 142 Q HA 0.070 4.419 4.340 0.016 0.000 0.201 142 Q C 0.578 176.585 176.000 0.011 0.000 0.946 142 Q CA 0.441 56.252 55.803 0.012 0.000 0.877 142 Q CB 0.219 28.965 28.738 0.013 0.000 0.963 142 Q HN 0.374 nan 8.270 nan 0.000 0.472 143 L N 1.882 123.112 121.223 0.013 0.000 2.452 143 L HA 0.030 4.379 4.340 0.016 0.000 0.267 143 L C 0.670 177.545 176.870 0.010 0.000 1.188 143 L CA -0.060 54.786 54.840 0.011 0.000 0.821 143 L CB 0.260 42.327 42.059 0.013 0.000 1.102 143 L HN -0.006 nan 8.230 nan 0.000 0.470 144 Q N 0.489 120.294 119.800 0.008 0.000 2.215 144 Q HA 0.252 4.601 4.340 0.016 0.000 0.256 144 Q C -0.206 175.798 176.000 0.007 0.000 0.972 144 Q CA -0.515 55.292 55.803 0.007 0.000 0.889 144 Q CB 1.626 30.367 28.738 0.006 0.000 1.281 144 Q HN 0.498 nan 8.270 nan 0.000 0.456 145 S N 1.617 117.320 115.700 0.006 0.000 3.911 145 S HA 0.225 4.704 4.470 0.016 0.000 0.188 145 S C 0.500 175.103 174.600 0.004 0.000 1.147 145 S CA 0.796 58.999 58.200 0.005 0.000 0.961 145 S CB -1.123 62.080 63.200 0.004 0.000 1.582 145 S HN 0.723 nan 8.310 nan 0.000 0.458 146 D N 1.149 121.552 120.400 0.005 0.000 1.478 146 D HA -0.055 4.595 4.640 0.016 0.000 0.685 146 D C 1.048 177.351 176.300 0.005 0.000 0.911 146 D CA 0.130 54.133 54.000 0.005 0.000 1.182 146 D CB -0.646 40.156 40.800 0.004 0.000 2.087 146 D HN 0.532 nan 8.370 nan 0.000 0.404 147 E N 0.590 120.793 120.200 0.006 0.000 2.472 147 E HA 0.106 4.466 4.350 0.016 0.000 0.200 147 E C 1.940 178.545 176.600 0.009 0.000 1.046 147 E CA 0.859 57.263 56.400 0.007 0.000 0.871 147 E CB 0.163 29.867 29.700 0.007 0.000 0.806 147 E HN 0.510 nan 8.360 nan 0.000 0.533 148 L N 1.070 122.298 121.223 0.009 0.000 2.291 148 L HA -0.012 4.338 4.340 0.016 0.000 0.214 148 L C 1.750 178.627 176.870 0.013 0.000 1.120 148 L CA 1.206 56.053 54.840 0.012 0.000 0.799 148 L CB 0.026 42.092 42.059 0.012 0.000 0.925 148 L HN -0.056 nan 8.230 nan 0.000 0.446 149 S N -0.775 114.931 115.700 0.010 0.000 2.558 149 S HA 0.210 4.690 4.470 0.016 0.000 0.217 149 S C 1.696 176.301 174.600 0.009 0.000 0.975 149 S CA 0.533 58.739 58.200 0.010 0.000 0.912 149 S CB 0.081 63.285 63.200 0.007 0.000 0.776 149 S HN 0.543 nan 8.310 nan 0.000 0.526 150 A N 0.929 123.754 122.820 0.008 0.000 2.308 150 A HA 0.382 4.711 4.320 0.016 0.000 0.217 150 A C 0.706 178.294 177.584 0.006 0.000 1.216 150 A CA -0.182 51.858 52.037 0.006 0.000 0.864 150 A CB -0.024 18.979 19.000 0.004 0.000 0.902 150 A HN 0.232 nan 8.150 nan 0.000 0.499 151 V N 2.662 122.582 119.914 0.011 0.000 2.557 151 V HA 0.215 4.345 4.120 0.016 0.000 0.301 151 V C 0.908 177.008 176.094 0.009 0.000 1.026 151 V CA 1.068 63.375 62.300 0.013 0.000 1.137 151 V CB 0.027 31.862 31.823 0.020 0.000 0.917 151 V HN 0.650 nan 8.190 nan 0.000 0.484 152 T N 2.383 116.939 114.554 0.002 0.000 2.926 152 T HA 0.682 5.042 4.350 0.016 0.000 0.289 152 T C -0.445 174.248 174.700 -0.012 0.000 1.054 152 T CA -0.770 61.327 62.100 -0.006 0.000 1.015 152 T CB 1.868 70.727 68.868 -0.015 0.000 1.167 152 T HN 0.425 nan 8.240 nan 0.000 0.526 153 V N 0.776 120.676 119.914 -0.024 0.000 2.743 153 V HA 0.679 4.809 4.120 0.016 0.000 0.301 153 V C -0.014 176.050 176.094 -0.050 0.000 1.057 153 V CA -0.332 61.949 62.300 -0.033 0.000 1.006 153 V CB 1.720 33.519 31.823 -0.041 0.000 1.024 153 V HN 1.125 nan 8.190 nan 0.000 0.473 154 S N 3.819 119.489 115.700 -0.051 0.000 2.530 154 S HA 0.755 5.235 4.470 0.016 0.000 0.322 154 S C -0.017 174.529 174.600 -0.090 0.000 1.085 154 S CA 0.499 58.658 58.200 -0.067 0.000 1.096 154 S CB 0.192 63.364 63.200 -0.046 0.000 0.988 154 S HN 2.202 nan 8.310 nan 0.000 0.466 155 G N 4.168 112.875 108.800 -0.155 0.000 2.568 155 G HA2 -0.132 3.838 3.960 0.016 0.000 0.222 155 G HA3 -0.132 3.838 3.960 0.016 0.000 0.222 155 G C -0.819 173.903 174.900 -0.297 0.000 1.321 155 G CA -0.721 44.239 45.100 -0.233 0.000 0.893 155 G HN 0.856 nan 8.290 nan 0.000 0.569 156 H N -0.942 118.006 119.070 -0.202 0.000 2.551 156 H HA 0.464 5.018 4.556 -0.004 0.000 0.358 156 H C -0.025 175.252 175.328 -0.085 0.000 1.151 156 H CA 0.372 56.265 56.048 -0.257 0.000 1.374 156 H CB 1.431 30.848 29.762 -0.575 0.000 1.473 156 H HN 0.382 nan 8.280 nan 0.000 0.574 157 V N 3.776 123.732 119.914 0.071 0.000 2.357 157 V HA -0.005 4.125 4.120 0.016 0.000 0.284 157 V C -0.208 175.969 176.094 0.138 0.000 1.018 157 V CA -0.748 61.597 62.300 0.076 0.000 0.841 157 V CB 0.691 32.517 31.823 0.006 0.000 0.991 157 V HN 0.621 nan 8.190 nan 0.000 0.437 158 Y N 5.868 126.220 120.300 0.086 0.000 2.811 158 Y HA -0.054 4.508 4.550 0.021 0.000 0.334 158 Y C 1.351 177.260 175.900 0.015 0.000 1.247 158 Y CA 1.387 59.545 58.100 0.097 0.000 1.526 158 Y CB 0.120 38.618 38.460 0.064 0.000 1.284 158 Y HN 0.909 nan 8.280 nan 0.000 0.586 159 N N 3.122 121.275 118.700 -0.910 0.000 2.693 159 N HA -0.361 4.388 4.740 0.016 0.000 0.249 159 N C -0.025 175.301 175.510 -0.306 0.000 1.119 159 N CA 1.412 54.013 53.050 -0.748 0.000 0.717 159 N CB -1.588 36.341 38.487 -0.931 0.000 1.071 159 N HN 0.820 nan 8.380 nan 0.000 0.555 160 N N -0.653 117.955 118.700 -0.152 0.000 2.701 160 N HA -0.300 4.450 4.740 0.016 0.000 0.250 160 N C -0.463 175.008 175.510 -0.065 0.000 1.046 160 N CA 1.460 54.469 53.050 -0.068 0.000 0.733 160 N CB -0.633 37.822 38.487 -0.053 0.000 0.973 160 N HN 0.756 nan 8.380 nan 0.000 0.541 161 Q N 0.011 119.772 119.800 -0.064 0.000 2.364 161 Q HA 0.210 4.560 4.340 0.016 0.000 0.267 161 Q C -0.547 175.444 176.000 -0.015 0.000 0.999 161 Q CA -0.060 55.722 55.803 -0.036 0.000 0.886 161 Q CB 0.520 29.246 28.738 -0.020 0.000 1.243 161 Q HN 0.418 nan 8.270 nan 0.000 0.415 162 S N 3.509 119.215 115.700 0.011 0.000 2.549 162 S HA 0.245 4.725 4.470 0.016 0.000 0.279 162 S C 0.116 174.757 174.600 0.069 0.000 1.321 162 S CA -0.386 57.833 58.200 0.030 0.000 1.054 162 S CB 0.319 63.541 63.200 0.038 0.000 0.899 162 S HN 0.463 nan 8.310 nan 0.000 0.497 163 I N 3.243 123.854 120.570 0.069 0.000 2.472 163 I HA 0.230 4.410 4.170 0.016 0.000 0.290 163 I C 0.473 176.716 176.117 0.210 0.000 1.016 163 I CA -0.399 60.990 61.300 0.148 0.000 1.348 163 I CB 0.681 38.725 38.000 0.074 0.000 1.417 163 I HN 0.462 nan 8.210 nan 0.000 0.521 164 N N 6.153 125.078 118.700 0.375 0.000 2.518 164 N HA 0.279 5.028 4.740 0.016 0.000 0.254 164 N C 0.358 175.904 175.510 0.061 0.000 0.979 164 N CA -0.349 52.759 53.050 0.097 0.000 0.930 164 N CB 1.369 39.803 38.487 -0.087 0.000 1.152 164 N HN 0.587 nan 8.380 nan 0.000 0.505 165 L N 2.787 124.041 121.223 0.051 0.000 2.450 165 L HA -0.036 4.314 4.340 0.016 0.000 0.224 165 L C 1.548 178.423 176.870 0.009 0.000 1.149 165 L CA 0.865 55.728 54.840 0.040 0.000 0.816 165 L CB 0.027 42.104 42.059 0.030 0.000 0.932 165 L HN 0.518 nan 8.230 nan 0.000 0.449 166 L N -1.324 119.886 121.223 -0.021 0.000 2.607 166 L HA 0.101 4.451 4.340 0.016 0.000 0.228 166 L C 0.572 177.405 176.870 -0.062 0.000 1.123 166 L CA -0.077 54.743 54.840 -0.032 0.000 0.890 166 L CB -0.056 41.985 42.059 -0.031 0.000 1.103 166 L HN 0.099 nan 8.230 nan 0.000 0.468 167 D N 0.775 121.105 120.400 -0.117 0.000 2.339 167 D HA 0.009 4.658 4.640 0.016 0.000 0.241 167 D C 1.034 177.298 176.300 -0.060 0.000 1.183 167 D CA 0.103 53.996 54.000 -0.179 0.000 0.859 167 D CB 2.156 42.631 40.800 -0.542 0.000 1.067 167 D HN -0.154 nan 8.370 nan 0.000 0.484 168 V N 5.468 125.368 119.914 -0.025 0.000 2.453 168 V HA -0.236 3.894 4.120 0.016 0.000 0.252 168 V C 2.120 178.242 176.094 0.048 0.000 1.068 168 V CA 1.643 63.952 62.300 0.014 0.000 1.070 168 V CB -0.230 31.598 31.823 0.009 0.000 0.664 168 V HN 0.618 nan 8.190 nan 0.000 0.461 169 L N -1.004 120.255 121.223 0.060 0.000 2.093 169 L HA -0.110 4.239 4.340 0.016 0.000 0.208 169 L C 2.545 179.537 176.870 0.203 0.000 1.085 169 L CA 1.463 56.372 54.840 0.115 0.000 0.755 169 L CB -0.810 41.323 42.059 0.123 0.000 0.904 169 L HN 0.387 nan 8.230 nan 0.000 0.435 170 H N -0.218 118.864 119.070 0.020 0.000 2.326 170 H HA -0.091 4.476 4.556 0.018 0.000 0.301 170 H C 2.252 177.591 175.328 0.018 0.000 1.081 170 H CA 1.159 57.220 56.048 0.021 0.000 1.334 170 H CB -0.068 29.705 29.762 0.019 0.000 1.385 170 H HN 0.067 nan 8.280 nan 0.000 0.504 171 I N 0.659 121.321 120.570 0.153 0.000 2.163 171 I HA -0.253 3.926 4.170 0.016 0.000 0.243 171 I C 2.305 178.459 176.117 0.062 0.000 1.085 171 I CA 1.261 62.611 61.300 0.083 0.000 1.347 171 I CB -0.799 37.235 38.000 0.057 0.000 1.044 171 I HN 0.222 nan 8.210 nan 0.000 0.408 172 R N 0.407 120.945 120.500 0.063 0.000 2.073 172 R HA -0.125 4.225 4.340 0.016 0.000 0.234 172 R C 2.381 178.707 176.300 0.043 0.000 1.134 172 R CA 1.184 57.314 56.100 0.049 0.000 0.952 172 R CB -0.379 29.950 30.300 0.048 0.000 0.850 172 R HN 0.300 nan 8.270 nan 0.000 0.433 173 L N 0.502 121.752 121.223 0.045 0.000 2.141 173 L HA -0.159 4.191 4.340 0.016 0.000 0.209 173 L C 2.253 179.132 176.870 0.016 0.000 1.094 173 L CA 0.938 55.794 54.840 0.027 0.000 0.763 173 L CB -0.339 41.728 42.059 0.013 0.000 0.908 173 L HN 0.219 nan 8.230 nan 0.000 0.437 174 L N -1.171 120.063 121.223 0.019 0.000 2.056 174 L HA -0.163 4.187 4.340 0.016 0.000 0.207 174 L C 2.536 179.414 176.870 0.012 0.000 1.078 174 L CA 0.762 55.608 54.840 0.010 0.000 0.749 174 L CB -0.465 41.604 42.059 0.016 0.000 0.901 174 L HN 0.059 nan 8.230 nan 0.000 0.433 175 V N 0.343 120.270 119.914 0.022 0.000 2.407 175 V HA -0.213 3.917 4.120 0.016 0.000 0.248 175 V C 2.641 178.747 176.094 0.020 0.000 1.055 175 V CA 1.970 64.283 62.300 0.023 0.000 1.049 175 V CB -1.157 30.683 31.823 0.029 0.000 0.662 175 V HN 0.578 nan 8.190 nan 0.000 0.455 176 G N 0.166 108.977 108.800 0.020 0.000 2.442 176 G HA2 -0.308 3.662 3.960 0.016 0.000 0.219 176 G HA3 -0.308 3.662 3.960 0.016 0.000 0.219 176 G C 1.866 176.766 174.900 -0.000 0.000 1.141 176 G CA 1.456 46.565 45.100 0.014 0.000 0.763 176 G HN 0.658 nan 8.290 nan 0.000 0.554 177 S N -0.002 115.698 115.700 -0.001 0.000 2.383 177 S HA -0.108 4.371 4.470 0.016 0.000 0.227 177 S C 2.190 176.779 174.600 -0.018 0.000 1.026 177 S CA 1.501 59.694 58.200 -0.011 0.000 0.981 177 S CB -0.348 62.845 63.200 -0.012 0.000 0.818 177 S HN 0.537 nan 8.310 nan 0.000 0.472 178 Q N 0.766 120.561 119.800 -0.007 0.000 2.050 178 Q HA 0.052 4.402 4.340 0.016 0.000 0.202 178 Q C 2.265 178.266 176.000 0.002 0.000 0.980 178 Q CA 1.769 57.571 55.803 -0.001 0.000 0.840 178 Q CB -0.430 28.316 28.738 0.013 0.000 0.898 178 Q HN 0.605 nan 8.270 nan 0.000 0.424 179 I N 0.595 121.167 120.570 0.003 0.000 2.226 179 I HA -0.290 3.890 4.170 0.016 0.000 0.245 179 I C 2.417 178.464 176.117 -0.117 0.000 1.100 179 I CA 0.926 62.221 61.300 -0.009 0.000 1.374 179 I CB -0.409 37.596 38.000 0.008 0.000 1.057 179 I HN 0.180 nan 8.210 nan 0.000 0.413 180 A N 0.771 123.530 122.820 -0.102 0.000 1.908 180 A HA -0.217 4.112 4.320 0.016 0.000 0.218 180 A C 2.538 180.049 177.584 -0.122 0.000 1.181 180 A CA 2.033 53.989 52.037 -0.134 0.000 0.627 180 A CB -0.861 18.093 19.000 -0.077 0.000 0.818 180 A HN 0.448 nan 8.150 nan 0.000 0.445 181 A N -0.438 122.339 122.820 -0.071 0.000 1.902 181 A HA -0.157 4.173 4.320 0.016 0.000 0.217 181 A C 1.918 179.484 177.584 -0.030 0.000 1.181 181 A CA 1.660 53.668 52.037 -0.048 0.000 0.623 181 A CB -0.512 18.468 19.000 -0.033 0.000 0.818 181 A HN 0.635 nan 8.150 nan 0.000 0.443 182 E N -0.658 119.535 120.200 -0.011 0.000 2.077 182 E HA -0.190 4.170 4.350 0.016 0.000 0.193 182 E C 2.094 178.718 176.600 0.041 0.000 0.989 182 E CA 1.545 57.995 56.400 0.082 0.000 0.800 182 E CB -0.261 29.568 29.700 0.216 0.000 0.746 182 E HN 0.669 nan 8.360 nan 0.000 0.452 183 M N -0.021 119.398 119.600 -0.302 0.000 2.086 183 M HA -0.161 4.329 4.480 0.016 0.000 0.261 183 M C 2.285 178.501 176.300 -0.140 0.000 1.067 183 M CA 1.491 56.485 55.300 -0.509 0.000 1.116 183 M CB -0.174 31.996 32.600 -0.717 0.000 1.348 183 M HN -0.022 nan 8.290 nan 0.000 0.407 184 R N -0.272 120.168 120.500 -0.099 0.000 2.115 184 R HA -0.148 4.202 4.340 0.016 0.000 0.230 184 R C 2.107 178.439 176.300 0.053 0.000 1.111 184 R CA 1.206 57.291 56.100 -0.026 0.000 0.976 184 R CB -0.256 30.020 30.300 -0.040 0.000 0.870 184 R HN 0.271 nan 8.270 nan 0.000 0.445 185 E N 0.992 121.228 120.200 0.060 0.000 2.072 185 E HA -0.097 4.262 4.350 0.016 0.000 0.191 185 E C 1.765 178.462 176.600 0.161 0.000 0.985 185 E CA 1.503 57.970 56.400 0.112 0.000 0.801 185 E CB -0.098 29.655 29.700 0.088 0.000 0.750 185 E HN 0.287 nan 8.360 nan 0.000 0.452 186 A N 0.321 123.239 122.820 0.163 0.000 1.898 186 A HA -0.152 4.178 4.320 0.016 0.000 0.216 186 A C 2.306 179.975 177.584 0.140 0.000 1.181 186 A CA 1.753 53.898 52.037 0.180 0.000 0.620 186 A CB -0.558 18.630 19.000 0.312 0.000 0.819 186 A HN 0.342 nan 8.150 nan 0.000 0.442 187 M N -2.334 117.342 119.600 0.126 0.000 2.149 187 M HA -0.158 4.332 4.480 0.016 0.000 0.261 187 M C 2.229 178.596 176.300 0.111 0.000 1.064 187 M CA 1.905 57.265 55.300 0.101 0.000 1.102 187 M CB -0.405 32.238 32.600 0.071 0.000 1.369 187 M HN 0.631 nan 8.290 nan 0.000 0.408 188 Y N 1.182 121.505 120.300 0.038 0.000 2.184 188 Y HA -0.195 4.369 4.550 0.022 0.000 0.290 188 Y C 2.399 178.322 175.900 0.038 0.000 1.129 188 Y CA 1.777 59.899 58.100 0.036 0.000 1.144 188 Y CB -0.442 38.033 38.460 0.025 0.000 0.995 188 Y HN 0.307 nan 8.280 nan 0.000 0.513 189 N N 0.142 118.860 118.700 0.030 0.000 2.106 189 N HA -0.201 4.549 4.740 0.016 0.000 0.188 189 N C 1.523 176.988 175.510 -0.075 0.000 1.029 189 N CA 1.985 55.010 53.050 -0.041 0.000 0.848 189 N CB -0.203 38.324 38.487 0.066 0.000 1.007 189 N HN 0.584 nan 8.380 nan 0.000 0.423 190 Q N -0.416 119.372 119.800 -0.020 0.000 2.269 190 Q HA 0.156 4.506 4.340 0.016 0.000 0.201 190 Q C 1.524 177.507 176.000 -0.027 0.000 0.946 190 Q CA 0.624 56.419 55.803 -0.013 0.000 0.877 190 Q CB 0.553 29.305 28.738 0.024 0.000 0.963 190 Q HN 0.410 nan 8.270 nan 0.000 0.472 191 L N -1.933 119.270 121.223 -0.034 0.000 2.920 191 L HA 0.339 4.689 4.340 0.016 0.000 0.257 191 L C 0.929 177.766 176.870 -0.055 0.000 1.150 191 L CA 0.260 55.090 54.840 -0.016 0.000 0.959 191 L CB 0.786 42.869 42.059 0.040 0.000 1.321 191 L HN 0.302 nan 8.230 nan 0.000 0.555 192 G N 1.465 110.155 108.800 -0.183 0.000 2.143 192 G HA2 -0.266 3.703 3.960 0.016 0.000 0.248 192 G HA3 -0.266 3.703 3.960 0.016 0.000 0.248 192 G C -0.001 174.871 174.900 -0.046 0.000 0.991 192 G CA 0.121 45.058 45.100 -0.271 0.000 0.689 192 G HN 0.213 nan 8.290 nan 0.000 0.522 193 L N 1.130 122.398 121.223 0.075 0.000 2.325 193 L HA 0.711 5.061 4.340 0.016 0.000 0.278 193 L C 0.960 177.996 176.870 0.276 0.000 1.023 193 L CA -0.469 54.488 54.840 0.194 0.000 0.811 193 L CB 1.971 44.140 42.059 0.183 0.000 1.249 193 L HN 0.308 nan 8.230 nan 0.000 0.431 194 T N -0.898 113.798 114.554 0.237 0.000 2.944 194 T HA 0.911 5.271 4.350 0.016 0.000 0.284 194 T C -0.017 174.737 174.700 0.090 0.000 1.010 194 T CA -0.595 61.595 62.100 0.150 0.000 1.025 194 T CB 2.204 71.124 68.868 0.088 0.000 1.079 194 T HN 0.861 nan 8.240 nan 0.000 0.516 195 G N -0.972 107.848 108.800 0.034 0.000 2.451 195 G HA2 0.495 4.465 3.960 0.016 0.000 0.292 195 G HA3 0.495 4.465 3.960 0.016 0.000 0.292 195 G C -1.308 173.578 174.900 -0.023 0.000 1.427 195 G CA -0.744 44.358 45.100 0.003 0.000 0.792 195 G HN 0.995 nan 8.290 nan 0.000 0.498 196 C N -0.336 118.940 119.300 -0.039 0.000 2.349 196 C HA 1.002 5.472 4.460 0.016 0.000 0.361 196 C C 0.746 175.690 174.990 -0.076 0.000 1.189 196 C CA 0.434 59.434 59.018 -0.029 0.000 2.155 196 C CB 0.925 28.668 27.740 0.004 0.000 2.336 196 C HN 1.306 nan 8.230 nan 0.000 0.540 197 A N 0.554 123.350 122.820 -0.039 0.000 2.515 197 A HA 0.887 5.216 4.320 0.016 0.000 0.298 197 A C -0.619 176.972 177.584 0.013 0.000 1.059 197 A CA -0.181 51.820 52.037 -0.059 0.000 0.698 197 A CB 1.323 20.280 19.000 -0.072 0.000 1.289 197 A HN 1.303 nan 8.150 nan 0.000 0.404 198 G N -0.080 108.740 108.800 0.033 0.000 2.643 198 G HA2 0.584 4.554 3.960 0.016 0.000 0.305 198 G HA3 0.584 4.554 3.960 0.016 0.000 0.305 198 G C -1.524 173.414 174.900 0.064 0.000 1.387 198 G CA -0.422 44.721 45.100 0.072 0.000 0.982 198 G HN 0.961 nan 8.290 nan 0.000 0.501 199 V N 1.176 121.121 119.914 0.052 0.000 2.448 199 V HA 0.879 5.009 4.120 0.016 0.000 0.295 199 V C 0.312 176.430 176.094 0.040 0.000 1.025 199 V CA 0.029 62.355 62.300 0.044 0.000 0.859 199 V CB 0.872 32.711 31.823 0.027 0.000 0.988 199 V HN 1.295 nan 8.190 nan 0.000 0.431 200 A N 3.288 126.135 122.820 0.045 0.000 2.515 200 A HA 0.698 5.028 4.320 0.016 0.000 0.299 200 A C 0.692 178.297 177.584 0.035 0.000 1.179 200 A CA 0.252 52.308 52.037 0.031 0.000 0.656 200 A CB 1.098 20.108 19.000 0.017 0.000 1.306 200 A HN 1.005 nan 8.150 nan 0.000 0.459 201 S N -0.206 115.509 115.700 0.026 0.000 2.527 201 S HA 0.079 4.559 4.470 0.016 0.000 0.222 201 S C 0.486 175.095 174.600 0.016 0.000 0.985 201 S CA 0.756 58.971 58.200 0.025 0.000 0.921 201 S CB -0.770 62.445 63.200 0.025 0.000 0.772 201 S HN 1.043 nan 8.310 nan 0.000 0.529 202 N N -0.492 118.214 118.700 0.011 0.000 2.853 202 N HA 0.300 5.049 4.740 0.016 0.000 0.258 202 N C -0.278 175.227 175.510 -0.008 0.000 1.444 202 N CA -0.993 52.050 53.050 -0.011 0.000 0.837 202 N CB 0.953 39.423 38.487 -0.028 0.000 1.489 202 N HN -0.207 nan 8.380 nan 0.000 0.529 203 K N 0.032 120.381 120.400 -0.085 0.000 2.057 203 K HA -0.025 4.305 4.320 0.016 0.000 0.207 203 K C 1.845 178.428 176.600 -0.028 0.000 1.049 203 K CA 0.833 57.030 56.287 -0.149 0.000 0.931 203 K CB -0.299 31.830 32.500 -0.620 0.000 0.714 203 K HN 0.428 nan 8.250 nan 0.000 0.440 204 L N 1.019 122.197 121.223 -0.075 0.000 1.971 204 L HA -0.252 4.097 4.340 0.016 0.000 0.215 204 L C 2.139 178.984 176.870 -0.041 0.000 1.072 204 L CA 1.479 56.287 54.840 -0.054 0.000 0.758 204 L CB -0.256 41.768 42.059 -0.059 0.000 0.889 204 L HN 0.145 nan 8.230 nan 0.000 0.433 205 L N 0.165 121.367 121.223 -0.035 0.000 2.046 205 L HA -0.144 4.206 4.340 0.016 0.000 0.208 205 L C 2.883 179.734 176.870 -0.031 0.000 1.077 205 L CA 1.981 56.791 54.840 -0.049 0.000 0.747 205 L CB -1.717 40.319 42.059 -0.039 0.000 0.896 205 L HN 0.318 nan 8.230 nan 0.000 0.432 206 A N -0.685 122.154 122.820 0.032 0.000 1.902 206 A HA -0.264 4.066 4.320 0.016 0.000 0.217 206 A C 2.467 180.063 177.584 0.021 0.000 1.181 206 A CA 1.991 54.077 52.037 0.081 0.000 0.623 206 A CB -0.467 18.653 19.000 0.200 0.000 0.818 206 A HN 0.403 nan 8.150 nan 0.000 0.443 207 K N -0.408 119.933 120.400 -0.098 0.000 2.103 207 K HA 0.040 4.370 4.320 0.016 0.000 0.204 207 K C 1.808 178.292 176.600 -0.192 0.000 1.052 207 K CA 0.982 56.980 56.287 -0.481 0.000 0.945 207 K CB -0.251 31.971 32.500 -0.464 0.000 0.722 207 K HN 0.462 nan 8.250 nan 0.000 0.443 208 L N 0.267 121.420 121.223 -0.115 0.000 2.156 208 L HA -0.105 4.245 4.340 0.016 0.000 0.208 208 L C 2.296 179.111 176.870 -0.093 0.000 1.095 208 L CA 0.549 55.330 54.840 -0.099 0.000 0.770 208 L CB -0.132 41.858 42.059 -0.115 0.000 0.914 208 L HN 0.088 nan 8.230 nan 0.000 0.439 209 V N -0.636 119.226 119.914 -0.087 0.000 2.951 209 V HA -0.152 3.978 4.120 0.016 0.000 0.255 209 V C 2.545 178.662 176.094 0.038 0.000 1.088 209 V CA 1.415 63.675 62.300 -0.066 0.000 1.109 209 V CB 0.218 31.991 31.823 -0.084 0.000 0.724 209 V HN 0.624 nan 8.190 nan 0.000 0.471 210 S N 0.342 116.084 115.700 0.071 0.000 2.400 210 S HA -0.097 4.383 4.470 0.016 0.000 0.232 210 S C 1.815 176.470 174.600 0.090 0.000 1.025 210 S CA 1.460 59.728 58.200 0.114 0.000 0.993 210 S CB -0.688 62.651 63.200 0.232 0.000 0.808 210 S HN 0.625 nan 8.310 nan 0.000 0.478 211 G N 0.294 109.131 108.800 0.063 0.000 3.141 211 G HA2 0.299 4.269 3.960 0.016 0.000 0.218 211 G HA3 0.299 4.269 3.960 0.016 0.000 0.218 211 G C 1.063 175.965 174.900 0.002 0.000 1.170 211 G CA 0.255 45.379 45.100 0.039 0.000 0.769 211 G HN 0.419 nan 8.290 nan 0.000 0.546 212 V N 0.080 119.998 119.914 0.006 0.000 2.295 212 V HA -0.000 4.129 4.120 0.016 0.000 0.246 212 V C 0.763 176.628 176.094 -0.382 0.000 1.049 212 V CA 1.135 63.363 62.300 -0.120 0.000 1.024 212 V CB -0.460 31.386 31.823 0.038 0.000 0.648 212 V HN 0.306 nan 8.190 nan 0.000 0.447 213 F N 0.130 120.033 119.950 -0.079 0.000 2.310 213 F HA 0.414 4.942 4.527 0.001 0.000 0.365 213 F C 1.022 176.780 175.800 -0.069 0.000 1.080 213 F CA -0.688 57.219 58.000 -0.155 0.000 1.187 213 F CB 1.002 39.758 39.000 -0.407 0.000 1.465 213 F HN -0.195 nan 8.300 nan 0.000 0.496 214 K N 2.608 123.029 120.400 0.035 0.000 2.034 214 K HA -0.108 4.222 4.320 0.016 0.000 0.214 214 K C -1.862 174.749 176.600 0.018 0.000 1.051 214 K CA 1.501 57.817 56.287 0.047 0.000 0.931 214 K CB -0.825 31.716 32.500 0.068 0.000 0.715 214 K HN 0.226 nan 8.250 nan 0.000 0.446 215 P HA 0.201 nan 4.420 nan 0.000 0.297 215 P C -1.440 175.774 177.300 -0.142 0.000 1.342 215 P CA -0.333 62.607 63.100 -0.267 0.000 0.801 215 P CB 1.222 32.577 31.700 -0.574 0.000 0.920 216 N N 2.411 121.056 118.700 -0.092 0.000 2.686 216 N HA -0.235 4.515 4.740 0.016 0.000 0.261 216 N C -0.898 174.594 175.510 -0.030 0.000 1.001 216 N CA 1.241 54.258 53.050 -0.057 0.000 0.764 216 N CB -0.873 37.560 38.487 -0.089 0.000 0.898 216 N HN 0.514 nan 8.380 nan 0.000 0.544 217 Q N -0.597 119.213 119.800 0.016 0.000 2.693 217 Q HA 0.482 4.832 4.340 0.016 0.000 0.306 217 Q C -1.041 175.009 176.000 0.084 0.000 0.969 217 Q CA -0.988 54.854 55.803 0.065 0.000 0.757 217 Q CB 1.669 30.501 28.738 0.156 0.000 1.494 217 Q HN 0.512 nan 8.270 nan 0.000 0.459 218 Q N -0.447 119.426 119.800 0.120 0.000 2.416 218 Q HA 0.787 5.137 4.340 0.016 0.000 0.281 218 Q C -1.448 174.654 176.000 0.169 0.000 1.067 218 Q CA -0.759 55.105 55.803 0.103 0.000 0.809 218 Q CB 2.544 31.298 28.738 0.027 0.000 1.418 218 Q HN 0.489 nan 8.270 nan 0.000 0.411 219 T N 0.843 115.494 114.554 0.162 0.000 2.909 219 T HA 0.542 4.901 4.350 0.016 0.000 0.299 219 T C -1.490 173.290 174.700 0.133 0.000 1.073 219 T CA -0.683 61.540 62.100 0.205 0.000 0.999 219 T CB 1.965 71.028 68.868 0.325 0.000 1.098 219 T HN 0.522 nan 8.240 nan 0.000 0.477 220 V N 3.110 123.098 119.914 0.123 0.000 2.680 220 V HA 0.798 4.928 4.120 0.016 0.000 0.309 220 V C -1.358 174.793 176.094 0.094 0.000 1.052 220 V CA -1.008 61.337 62.300 0.075 0.000 0.908 220 V CB 1.628 33.469 31.823 0.031 0.000 1.001 220 V HN 0.774 nan 8.190 nan 0.000 0.431 221 L N 7.227 128.482 121.223 0.054 0.000 2.280 221 L HA 0.591 4.940 4.340 0.016 0.000 0.287 221 L C -0.705 176.174 176.870 0.015 0.000 1.023 221 L CA 0.116 54.985 54.840 0.047 0.000 0.819 221 L CB 1.097 43.140 42.059 -0.027 0.000 1.212 221 L HN 0.650 nan 8.230 nan 0.000 0.420 222 L N 7.335 128.559 121.223 0.002 0.000 2.375 222 L HA 0.394 4.744 4.340 0.016 0.000 0.271 222 L C -1.293 175.597 176.870 0.033 0.000 1.107 222 L CA -1.711 53.086 54.840 -0.072 0.000 0.806 222 L CB 0.785 42.684 42.059 -0.267 0.000 1.146 222 L HN 0.479 nan 8.230 nan 0.000 0.447 223 P HA -0.230 nan 4.420 nan 0.000 0.217 223 P C 0.868 178.232 177.300 0.107 0.000 1.162 223 P CA 1.301 64.459 63.100 0.096 0.000 0.901 223 P CB 0.229 32.001 31.700 0.120 0.000 0.793 224 E N -1.035 119.244 120.200 0.132 0.000 2.333 224 E HA -0.095 4.265 4.350 0.016 0.000 0.200 224 E C 1.407 178.085 176.600 0.130 0.000 1.010 224 E CA 1.104 57.579 56.400 0.124 0.000 0.841 224 E CB -0.738 29.041 29.700 0.131 0.000 0.757 224 E HN 0.203 nan 8.360 nan 0.000 0.508 225 S N -0.977 114.806 115.700 0.140 0.000 2.554 225 S HA 0.031 4.511 4.470 0.016 0.000 0.226 225 S C 1.457 176.182 174.600 0.209 0.000 0.980 225 S CA -0.288 58.035 58.200 0.206 0.000 0.939 225 S CB -0.012 63.353 63.200 0.275 0.000 0.832 225 S HN 0.504 nan 8.310 nan 0.000 0.486 226 C N 2.090 121.465 119.300 0.124 0.000 2.413 226 C HA -0.130 4.340 4.460 0.016 0.000 0.276 226 C C 2.636 177.670 174.990 0.074 0.000 1.236 226 C CA 1.204 60.261 59.018 0.065 0.000 1.735 226 C CB -0.837 26.934 27.740 0.052 0.000 2.031 226 C HN 0.462 nan 8.230 nan 0.000 0.474 227 Q N -0.233 119.644 119.800 0.129 0.000 2.084 227 Q HA -0.155 4.194 4.340 0.016 0.000 0.202 227 Q C 2.138 178.261 176.000 0.204 0.000 0.978 227 Q CA 1.726 57.611 55.803 0.138 0.000 0.844 227 Q CB -1.024 27.850 28.738 0.227 0.000 0.898 227 Q HN 0.826 nan 8.270 nan 0.000 0.426 228 H N 0.781 119.962 119.070 0.185 0.000 2.319 228 H HA -0.070 4.496 4.556 0.017 0.000 0.299 228 H C 2.056 177.516 175.328 0.221 0.000 1.092 228 H CA 1.160 57.346 56.048 0.231 0.000 1.302 228 H CB -0.154 29.767 29.762 0.265 0.000 1.373 228 H HN 0.184 nan 8.280 nan 0.000 0.497 229 L N -0.007 121.399 121.223 0.305 0.000 1.994 229 L HA -0.185 4.164 4.340 0.016 0.000 0.208 229 L C 2.698 179.535 176.870 -0.054 0.000 1.071 229 L CA 1.282 56.119 54.840 -0.006 0.000 0.745 229 L CB -0.385 41.453 42.059 -0.368 0.000 0.892 229 L HN 0.217 nan 8.230 nan 0.000 0.431 230 I N -0.350 120.158 120.570 -0.104 0.000 2.226 230 I HA -0.332 3.847 4.170 0.016 0.000 0.245 230 I C 2.455 178.441 176.117 -0.218 0.000 1.100 230 I CA 1.631 62.811 61.300 -0.200 0.000 1.374 230 I CB -0.476 37.344 38.000 -0.299 0.000 1.057 230 I HN 0.297 nan 8.210 nan 0.000 0.413 231 H N -0.553 118.478 119.070 -0.066 0.000 2.546 231 H HA 0.077 4.643 4.556 0.015 0.000 0.277 231 H C 2.399 177.666 175.328 -0.101 0.000 1.004 231 H CA 1.080 57.073 56.048 -0.092 0.000 1.231 231 H CB -0.276 29.428 29.762 -0.097 0.000 1.382 231 H HN 0.443 nan 8.280 nan 0.000 0.580 232 S N 0.351 116.054 115.700 0.005 0.000 2.481 232 S HA -0.020 4.460 4.470 0.016 0.000 0.231 232 S C 1.104 175.704 174.600 -0.001 0.000 0.996 232 S CA -0.033 58.163 58.200 -0.006 0.000 0.942 232 S CB -0.495 62.746 63.200 0.070 0.000 0.768 232 S HN 0.147 nan 8.310 nan 0.000 0.520 233 L N 2.072 123.286 121.223 -0.014 0.000 2.467 233 L HA 0.251 4.601 4.340 0.016 0.000 0.270 233 L C 1.201 178.071 176.870 -0.000 0.000 1.205 233 L CA -0.462 54.369 54.840 -0.015 0.000 0.828 233 L CB 0.111 42.146 42.059 -0.039 0.000 1.101 233 L HN 0.174 nan 8.230 nan 0.000 0.479 234 N N -0.371 118.341 118.700 0.019 0.000 2.254 234 N HA 0.055 4.805 4.740 0.016 0.000 0.190 234 N C -0.430 175.134 175.510 0.089 0.000 1.107 234 N CA 0.280 53.354 53.050 0.040 0.000 0.869 234 N CB 0.444 38.955 38.487 0.040 0.000 0.983 234 N HN 0.588 nan 8.380 nan 0.000 0.487 235 H N -0.848 118.205 119.070 -0.028 0.000 3.094 235 H HA 0.185 4.750 4.556 0.016 0.000 0.346 235 H C 1.172 176.474 175.328 -0.044 0.000 1.238 235 H CA -0.616 55.412 56.048 -0.033 0.000 1.209 235 H CB 1.180 30.927 29.762 -0.027 0.000 1.911 235 H HN -0.148 nan 8.280 nan 0.000 0.540 236 I N -0.272 120.126 120.570 -0.287 0.000 2.399 236 I HA -0.224 3.956 4.170 0.016 0.000 0.254 236 I C 1.560 177.690 176.117 0.023 0.000 1.146 236 I CA 1.057 62.277 61.300 -0.133 0.000 1.412 236 I CB -0.610 37.271 38.000 -0.198 0.000 1.076 236 I HN 0.151 nan 8.210 nan 0.000 0.432 237 K N 0.921 121.442 120.400 0.202 0.000 2.211 237 K HA -0.147 4.183 4.320 0.016 0.000 0.204 237 K C 1.753 178.392 176.600 0.064 0.000 1.047 237 K CA 1.767 58.136 56.287 0.137 0.000 0.935 237 K CB -0.842 31.743 32.500 0.141 0.000 0.728 237 K HN 0.685 nan 8.250 nan 0.000 0.452 238 E N -0.337 119.896 120.200 0.056 0.000 2.418 238 E HA 0.069 4.429 4.350 0.016 0.000 0.197 238 E C 0.278 176.871 176.600 -0.011 0.000 1.026 238 E CA 0.146 56.556 56.400 0.017 0.000 0.862 238 E CB -0.087 29.622 29.700 0.015 0.000 0.799 238 E HN 0.437 nan 8.360 nan 0.000 0.518 239 I N 2.803 123.360 120.570 -0.021 0.000 2.452 239 I HA 0.083 4.263 4.170 0.016 0.000 0.287 239 I C -2.237 173.863 176.117 -0.030 0.000 1.079 239 I CA -2.200 59.075 61.300 -0.041 0.000 1.387 239 I CB 0.596 38.560 38.000 -0.060 0.000 1.404 239 I HN -0.307 nan 8.210 nan 0.000 0.522 240 P HA 0.083 nan 4.420 nan 0.000 0.266 240 P C 0.684 177.968 177.300 -0.027 0.000 1.215 240 P CA 0.558 63.644 63.100 -0.023 0.000 0.763 240 P CB 0.628 32.313 31.700 -0.025 0.000 0.806 241 G N 2.944 111.734 108.800 -0.017 0.000 2.192 241 G HA2 -0.162 3.807 3.960 0.016 0.000 0.193 241 G HA3 -0.162 3.807 3.960 0.016 0.000 0.193 241 G C -0.028 174.862 174.900 -0.017 0.000 0.999 241 G CA -0.525 44.563 45.100 -0.020 0.000 0.659 241 G HN 0.482 nan 8.290 nan 0.000 0.503 242 I N 2.225 122.787 120.570 -0.012 0.000 2.437 242 I HA 0.525 4.705 4.170 0.016 0.000 0.279 242 I C 1.045 177.168 176.117 0.010 0.000 1.028 242 I CA -0.432 60.861 61.300 -0.010 0.000 1.142 242 I CB 1.246 39.233 38.000 -0.021 0.000 1.266 242 I HN 0.157 nan 8.210 nan 0.000 0.461 243 G N 2.788 111.598 108.800 0.018 0.000 2.543 243 G HA2 0.030 3.999 3.960 0.016 0.000 0.290 243 G HA3 0.030 3.999 3.960 0.016 0.000 0.290 243 G C 0.395 175.341 174.900 0.077 0.000 1.310 243 G CA -0.095 45.037 45.100 0.052 0.000 1.025 243 G HN 0.581 nan 8.290 nan 0.000 0.502 244 Y N 0.757 121.048 120.300 -0.014 0.000 2.102 244 Y HA -0.232 4.328 4.550 0.016 0.000 0.280 244 Y C 2.978 178.869 175.900 -0.014 0.000 1.178 244 Y CA 3.378 61.467 58.100 -0.017 0.000 1.146 244 Y CB -0.589 37.860 38.460 -0.019 0.000 0.968 244 Y HN 0.571 nan 8.280 nan 0.000 0.504 245 K N -0.240 120.086 120.400 -0.125 0.000 1.964 245 K HA -0.166 4.164 4.320 0.016 0.000 0.218 245 K C 2.061 178.554 176.600 -0.178 0.000 1.043 245 K CA 2.514 58.673 56.287 -0.214 0.000 0.966 245 K CB -1.828 30.631 32.500 -0.068 0.000 0.739 245 K HN 0.459 nan 8.250 nan 0.000 0.443 246 T N 0.875 115.374 114.554 -0.092 0.000 2.701 246 T HA -0.239 4.121 4.350 0.016 0.000 0.265 246 T C 2.204 176.849 174.700 -0.092 0.000 1.032 246 T CA 2.337 64.389 62.100 -0.079 0.000 1.158 246 T CB -0.845 67.992 68.868 -0.050 0.000 0.854 246 T HN 0.740 nan 8.240 nan 0.000 0.463 247 A N 1.946 124.717 122.820 -0.082 0.000 1.851 247 A HA -0.191 4.139 4.320 0.016 0.000 0.216 247 A C 2.317 179.852 177.584 -0.080 0.000 1.195 247 A CA 1.635 53.644 52.037 -0.046 0.000 0.622 247 A CB -0.423 18.577 19.000 -0.000 0.000 0.831 247 A HN 0.269 nan 8.150 nan 0.000 0.444 248 K N -0.454 119.839 120.400 -0.178 0.000 2.152 248 K HA -0.157 4.173 4.320 0.016 0.000 0.206 248 K C 2.110 178.632 176.600 -0.130 0.000 1.048 248 K CA 1.251 57.429 56.287 -0.182 0.000 0.933 248 K CB -1.467 30.848 32.500 -0.308 0.000 0.721 248 K HN 0.623 nan 8.250 nan 0.000 0.447 249 C N 0.960 120.182 119.300 -0.130 0.000 2.453 249 C HA -0.024 4.445 4.460 0.016 0.000 0.277 249 C C 2.706 177.624 174.990 -0.120 0.000 1.262 249 C CA 0.395 59.348 59.018 -0.108 0.000 1.718 249 C CB -1.002 26.680 27.740 -0.096 0.000 2.031 249 C HN 0.410 nan 8.230 nan 0.000 0.480 250 L N 0.547 121.689 121.223 -0.134 0.000 2.079 250 L HA -0.163 4.187 4.340 0.016 0.000 0.210 250 L C 2.720 179.492 176.870 -0.165 0.000 1.081 250 L CA 1.894 56.620 54.840 -0.190 0.000 0.752 250 L CB -0.784 41.167 42.059 -0.180 0.000 0.896 250 L HN 0.490 nan 8.230 nan 0.000 0.433 251 E N 0.175 120.324 120.200 -0.086 0.000 2.031 251 E HA -0.231 4.129 4.350 0.016 0.000 0.193 251 E C 2.264 178.830 176.600 -0.057 0.000 0.994 251 E CA 1.167 57.541 56.400 -0.042 0.000 0.800 251 E CB -0.236 29.466 29.700 0.002 0.000 0.752 251 E HN 0.486 nan 8.360 nan 0.000 0.447 252 A N 0.867 123.650 122.820 -0.062 0.000 2.139 252 A HA -0.163 4.167 4.320 0.016 0.000 0.221 252 A C 1.961 179.518 177.584 -0.045 0.000 1.159 252 A CA 1.101 53.110 52.037 -0.047 0.000 0.662 252 A CB -0.456 18.515 19.000 -0.048 0.000 0.796 252 A HN 0.166 nan 8.150 nan 0.000 0.463 253 L N -2.045 119.125 121.223 -0.088 0.000 2.607 253 L HA 0.254 4.603 4.340 0.016 0.000 0.228 253 L C 1.663 178.488 176.870 -0.075 0.000 1.123 253 L CA 0.501 55.281 54.840 -0.099 0.000 0.890 253 L CB 0.077 41.974 42.059 -0.270 0.000 1.103 253 L HN 0.550 nan 8.230 nan 0.000 0.468 254 G N 0.856 109.617 108.800 -0.064 0.000 2.176 254 G HA2 -0.272 3.698 3.960 0.016 0.000 0.253 254 G HA3 -0.272 3.698 3.960 0.016 0.000 0.253 254 G C 0.245 175.108 174.900 -0.062 0.000 0.979 254 G CA -0.293 44.793 45.100 -0.024 0.000 0.641 254 G HN 0.264 nan 8.290 nan 0.000 0.530 255 I N 1.633 122.102 120.570 -0.168 0.000 2.322 255 I HA 0.274 4.454 4.170 0.016 0.000 0.292 255 I C 0.904 176.907 176.117 -0.189 0.000 1.060 255 I CA -0.472 60.705 61.300 -0.206 0.000 1.309 255 I CB 0.721 38.501 38.000 -0.365 0.000 1.415 255 I HN 0.069 nan 8.210 nan 0.000 0.492 256 N N 2.939 121.523 118.700 -0.192 0.000 2.557 256 N HA 0.034 4.784 4.740 0.016 0.000 0.217 256 N C 0.555 175.745 175.510 -0.533 0.000 1.062 256 N CA 0.257 53.109 53.050 -0.329 0.000 0.863 256 N CB 0.572 39.027 38.487 -0.054 0.000 1.390 256 N HN 0.606 nan 8.380 nan 0.000 0.445 257 S N -0.023 115.521 115.700 -0.259 0.000 2.687 257 S HA 0.378 4.857 4.470 0.016 0.000 0.283 257 S C 1.557 176.055 174.600 -0.170 0.000 1.170 257 S CA -0.711 57.375 58.200 -0.191 0.000 1.008 257 S CB 1.845 64.996 63.200 -0.082 0.000 1.026 257 S HN -0.137 nan 8.310 nan 0.000 0.541 258 V N 1.473 121.315 119.914 -0.120 0.000 2.332 258 V HA -0.144 3.985 4.120 0.016 0.000 0.248 258 V C 2.886 178.915 176.094 -0.109 0.000 1.055 258 V CA 2.261 64.476 62.300 -0.141 0.000 1.038 258 V CB -1.044 30.683 31.823 -0.161 0.000 0.651 258 V HN 0.942 nan 8.190 nan 0.000 0.450 259 R N -0.205 120.311 120.500 0.026 0.000 2.115 259 R HA -0.164 4.185 4.340 0.016 0.000 0.230 259 R C 2.051 178.339 176.300 -0.021 0.000 1.111 259 R CA 1.643 57.772 56.100 0.048 0.000 0.976 259 R CB -0.266 30.059 30.300 0.042 0.000 0.870 259 R HN 0.536 nan 8.270 nan 0.000 0.445 260 D N 0.677 121.056 120.400 -0.035 0.000 2.092 260 D HA -0.198 4.452 4.640 0.016 0.000 0.193 260 D C 1.819 178.124 176.300 0.008 0.000 0.994 260 D CA 0.962 54.959 54.000 -0.005 0.000 0.828 260 D CB -0.276 40.498 40.800 -0.043 0.000 0.963 260 D HN 0.149 nan 8.370 nan 0.000 0.450 261 L N 1.279 122.451 121.223 -0.084 0.000 2.012 261 L HA -0.188 4.162 4.340 0.016 0.000 0.210 261 L C 2.112 178.940 176.870 -0.071 0.000 1.073 261 L CA 1.731 56.517 54.840 -0.091 0.000 0.748 261 L CB -0.900 41.063 42.059 -0.160 0.000 0.891 261 L HN 0.027 nan 8.230 nan 0.000 0.431 262 Q N -1.109 118.557 119.800 -0.224 0.000 2.135 262 Q HA -0.174 4.176 4.340 0.016 0.000 0.204 262 Q C 1.676 177.685 176.000 0.016 0.000 0.981 262 Q CA 2.165 57.717 55.803 -0.419 0.000 0.856 262 Q CB -0.244 28.052 28.738 -0.738 0.000 0.902 262 Q HN 0.760 nan 8.270 nan 0.000 0.425 263 T N -2.695 111.895 114.554 0.060 0.000 3.086 263 T HA 0.101 4.461 4.350 0.016 0.000 0.250 263 T C 0.303 175.083 174.700 0.133 0.000 1.074 263 T CA -0.423 61.746 62.100 0.115 0.000 0.988 263 T CB -0.096 68.819 68.868 0.078 0.000 0.988 263 T HN 0.001 nan 8.240 nan 0.000 0.530 264 F N 3.008 122.963 119.950 0.007 0.000 2.490 264 F HA 0.444 4.981 4.527 0.016 0.000 0.336 264 F C 0.905 176.720 175.800 0.024 0.000 1.178 264 F CA -0.679 57.325 58.000 0.006 0.000 1.301 264 F CB 0.852 39.846 39.000 -0.011 0.000 1.175 264 F HN 0.056 nan 8.300 nan 0.000 0.593 265 S N 4.846 120.194 115.700 -0.588 0.000 2.488 265 S HA 0.187 4.667 4.470 0.016 0.000 0.278 265 S C -1.661 172.932 174.600 -0.012 0.000 1.259 265 S CA -1.188 56.834 58.200 -0.298 0.000 1.061 265 S CB 0.801 63.739 63.200 -0.436 0.000 0.910 265 S HN 0.432 nan 8.310 nan 0.000 0.491 266 P HA -0.112 nan 4.420 nan 0.000 0.215 266 P C 1.658 179.001 177.300 0.071 0.000 1.157 266 P CA 1.023 64.174 63.100 0.084 0.000 0.868 266 P CB 0.058 31.790 31.700 0.054 0.000 0.788 267 K N -0.411 120.005 120.400 0.027 0.000 2.001 267 K HA -0.164 4.166 4.320 0.016 0.000 0.214 267 K C 2.175 178.805 176.600 0.051 0.000 1.050 267 K CA 1.697 57.997 56.287 0.023 0.000 0.934 267 K CB -1.823 30.673 32.500 -0.006 0.000 0.718 267 K HN 0.243 nan 8.250 nan 0.000 0.443 268 I N 0.266 120.869 120.570 0.056 0.000 2.208 268 I HA -0.238 3.942 4.170 0.016 0.000 0.245 268 I C 2.492 178.732 176.117 0.205 0.000 1.097 268 I CA 1.234 62.610 61.300 0.128 0.000 1.363 268 I CB -0.432 37.663 38.000 0.159 0.000 1.051 268 I HN 0.093 nan 8.210 nan 0.000 0.413 269 L N 0.892 122.289 121.223 0.288 0.000 2.046 269 L HA -0.221 4.128 4.340 0.016 0.000 0.208 269 L C 2.442 179.372 176.870 0.099 0.000 1.077 269 L CA 1.877 56.839 54.840 0.204 0.000 0.747 269 L CB -0.571 41.629 42.059 0.236 0.000 0.896 269 L HN 0.204 nan 8.230 nan 0.000 0.432 270 E N -0.439 119.815 120.200 0.089 0.000 2.072 270 E HA -0.219 4.141 4.350 0.016 0.000 0.191 270 E C 1.992 178.617 176.600 0.042 0.000 0.985 270 E CA 1.451 57.883 56.400 0.053 0.000 0.801 270 E CB -0.017 29.710 29.700 0.044 0.000 0.750 270 E HN 0.500 nan 8.360 nan 0.000 0.452 271 K N 0.891 121.320 120.400 0.049 0.000 2.525 271 K HA -0.040 4.290 4.320 0.016 0.000 0.192 271 K C 1.321 177.942 176.600 0.035 0.000 1.029 271 K CA 1.215 57.524 56.287 0.038 0.000 1.029 271 K CB -0.153 32.369 32.500 0.037 0.000 0.814 271 K HN 0.294 nan 8.250 nan 0.000 0.503 272 E N -1.318 118.905 120.200 0.038 0.000 2.571 272 E HA 0.270 4.630 4.350 0.016 0.000 0.222 272 E C 1.017 177.620 176.600 0.005 0.000 0.904 272 E CA 0.014 56.428 56.400 0.023 0.000 1.157 272 E CB 0.525 30.243 29.700 0.029 0.000 1.158 272 E HN 0.394 nan 8.360 nan 0.000 0.540 273 L N -0.102 121.125 121.223 0.007 0.000 2.920 273 L HA 0.448 4.798 4.340 0.016 0.000 0.257 273 L C 0.436 177.307 176.870 0.001 0.000 1.150 273 L CA 0.242 55.079 54.840 -0.005 0.000 0.959 273 L CB 1.559 43.609 42.059 -0.015 0.000 1.321 273 L HN 0.196 nan 8.230 nan 0.000 0.555 274 G N 0.537 109.343 108.800 0.009 0.000 2.697 274 G HA2 -0.195 3.775 3.960 0.016 0.000 0.686 274 G HA3 -0.195 3.775 3.960 0.016 0.000 0.686 274 G C 0.129 175.036 174.900 0.013 0.000 1.179 274 G CA -0.188 44.918 45.100 0.009 0.000 0.765 274 G HN 0.045 nan 8.290 nan 0.000 0.649 275 I N 1.202 121.780 120.570 0.013 0.000 2.361 275 I HA -0.037 4.143 4.170 0.016 0.000 0.251 275 I C 2.692 178.817 176.117 0.012 0.000 1.133 275 I CA 2.782 64.091 61.300 0.015 0.000 1.413 275 I CB -0.265 37.742 38.000 0.012 0.000 1.073 275 I HN 0.956 nan 8.210 nan 0.000 0.424 276 S N 0.350 116.055 115.700 0.008 0.000 2.336 276 S HA -0.159 4.321 4.470 0.016 0.000 0.214 276 S C 2.008 176.611 174.600 0.004 0.000 1.032 276 S CA 2.048 60.251 58.200 0.005 0.000 1.001 276 S CB -1.055 62.146 63.200 0.002 0.000 0.953 276 S HN 0.207 nan 8.310 nan 0.000 0.430 277 V N 2.001 121.916 119.914 0.002 0.000 2.282 277 V HA -0.224 3.906 4.120 0.016 0.000 0.249 277 V C 3.043 179.138 176.094 0.002 0.000 1.057 277 V CA 1.960 64.259 62.300 -0.002 0.000 1.032 277 V CB -1.293 30.525 31.823 -0.007 0.000 0.645 277 V HN 0.684 nan 8.190 nan 0.000 0.447 278 A N -0.488 122.337 122.820 0.009 0.000 1.873 278 A HA -0.321 4.009 4.320 0.016 0.000 0.218 278 A C 2.375 179.978 177.584 0.032 0.000 1.193 278 A CA 3.111 55.161 52.037 0.021 0.000 0.629 278 A CB -1.072 17.948 19.000 0.035 0.000 0.826 278 A HN 0.658 nan 8.150 nan 0.000 0.447 279 Q N -0.555 119.264 119.800 0.031 0.000 2.170 279 Q HA -0.142 4.208 4.340 0.016 0.000 0.203 279 Q C 2.208 178.228 176.000 0.033 0.000 0.976 279 Q CA 2.031 57.855 55.803 0.035 0.000 0.858 279 Q CB -0.684 28.069 28.738 0.024 0.000 0.907 279 Q HN 0.824 nan 8.270 nan 0.000 0.433 280 R N 0.238 120.749 120.500 0.018 0.000 2.057 280 R HA 0.007 4.357 4.340 0.016 0.000 0.229 280 R C 2.531 178.838 176.300 0.012 0.000 1.136 280 R CA 1.488 57.595 56.100 0.011 0.000 0.952 280 R CB -0.460 29.839 30.300 -0.002 0.000 0.848 280 R HN 0.705 nan 8.270 nan 0.000 0.430 281 I N -1.005 119.567 120.570 0.004 0.000 2.614 281 I HA -0.149 4.030 4.170 0.016 0.000 0.258 281 I C 2.238 178.356 176.117 0.002 0.000 1.189 281 I CA 1.364 62.658 61.300 -0.009 0.000 1.462 281 I CB -0.350 37.634 38.000 -0.027 0.000 1.092 281 I HN 0.306 nan 8.210 nan 0.000 0.442 282 Q N 1.369 121.193 119.800 0.040 0.000 2.187 282 Q HA -0.120 4.230 4.340 0.016 0.000 0.199 282 Q C 2.087 178.196 176.000 0.182 0.000 0.957 282 Q CA 0.904 56.760 55.803 0.088 0.000 0.857 282 Q CB 0.141 28.961 28.738 0.138 0.000 0.929 282 Q HN 0.429 nan 8.270 nan 0.000 0.453 283 K N 0.462 120.949 120.400 0.145 0.000 2.026 283 K HA -0.118 4.212 4.320 0.016 0.000 0.208 283 K C 2.113 178.797 176.600 0.140 0.000 1.048 283 K CA 0.977 57.365 56.287 0.167 0.000 0.929 283 K CB -0.350 32.192 32.500 0.072 0.000 0.713 283 K HN 0.318 nan 8.250 nan 0.000 0.439 284 L N 1.623 122.876 121.223 0.049 0.000 2.079 284 L HA -0.216 4.133 4.340 0.016 0.000 0.210 284 L C 2.618 179.462 176.870 -0.044 0.000 1.081 284 L CA 1.619 56.458 54.840 -0.002 0.000 0.752 284 L CB -0.746 41.295 42.059 -0.030 0.000 0.896 284 L HN 0.254 nan 8.230 nan 0.000 0.433 285 S N -0.477 115.170 115.700 -0.088 0.000 2.442 285 S HA -0.160 4.320 4.470 0.016 0.000 0.236 285 S C 1.546 175.927 174.600 -0.364 0.000 1.007 285 S CA 0.999 59.047 58.200 -0.254 0.000 0.965 285 S CB -0.612 62.383 63.200 -0.343 0.000 0.773 285 S HN 0.399 nan 8.310 nan 0.000 0.504 286 F N 1.734 121.640 119.950 -0.073 0.000 2.765 286 F HA 0.408 4.945 4.527 0.016 0.000 0.302 286 F C 1.884 177.641 175.800 -0.073 0.000 1.111 286 F CA 0.155 58.113 58.000 -0.069 0.000 1.359 286 F CB 0.157 39.138 39.000 -0.032 0.000 1.097 286 F HN 0.402 nan 8.300 nan 0.000 0.577 287 G N 0.825 109.650 108.800 0.042 0.000 2.136 287 G HA2 -0.282 3.687 3.960 0.016 0.000 0.242 287 G HA3 -0.282 3.687 3.960 0.016 0.000 0.242 287 G C -0.036 174.882 174.900 0.031 0.000 0.989 287 G CA -0.298 44.807 45.100 0.008 0.000 0.682 287 G HN 0.399 nan 8.290 nan 0.000 0.522 288 E N 0.343 120.580 120.200 0.062 0.000 2.197 288 E HA 0.535 4.895 4.350 0.016 0.000 0.281 288 E C -0.828 175.779 176.600 0.012 0.000 0.995 288 E CA -0.478 55.944 56.400 0.038 0.000 0.808 288 E CB 1.338 31.069 29.700 0.052 0.000 1.093 288 E HN 0.244 nan 8.360 nan 0.000 0.394 289 D N 2.555 122.949 120.400 -0.010 0.000 2.419 289 D HA 0.098 4.747 4.640 0.016 0.000 0.219 289 D C -0.678 175.598 176.300 -0.039 0.000 1.349 289 D CA -0.431 53.551 54.000 -0.031 0.000 0.964 289 D CB 0.433 41.202 40.800 -0.051 0.000 1.463 289 D HN 0.236 nan 8.370 nan 0.000 0.573 290 N N 1.337 120.016 118.700 -0.035 0.000 2.322 290 N HA 0.028 4.778 4.740 0.016 0.000 0.194 290 N C 0.116 175.596 175.510 -0.049 0.000 1.126 290 N CA 0.015 53.044 53.050 -0.036 0.000 0.845 290 N CB 0.445 38.918 38.487 -0.024 0.000 0.976 290 N HN 0.551 nan 8.380 nan 0.000 0.475 291 S N 2.146 117.805 115.700 -0.068 0.000 2.552 291 S HA 0.173 4.653 4.470 0.016 0.000 0.289 291 S C -2.165 172.377 174.600 -0.096 0.000 1.304 291 S CA -0.920 57.230 58.200 -0.082 0.000 1.063 291 S CB 0.810 63.946 63.200 -0.107 0.000 0.848 291 S HN 0.104 nan 8.310 nan 0.000 0.499 292 P HA 0.271 nan 4.420 nan 0.000 0.279 292 P C -0.659 176.585 177.300 -0.093 0.000 1.252 292 P CA -0.728 62.332 63.100 -0.067 0.000 0.811 292 P CB 0.742 32.419 31.700 -0.038 0.000 1.035 293 V N 3.255 123.126 119.914 -0.072 0.000 2.508 293 V HA 0.077 4.207 4.120 0.016 0.000 0.281 293 V C 0.793 176.874 176.094 -0.021 0.000 1.041 293 V CA -0.101 62.160 62.300 -0.064 0.000 1.016 293 V CB 0.094 31.921 31.823 0.007 0.000 0.984 293 V HN 0.350 nan 8.190 nan 0.000 0.478 294 I N 5.479 126.040 120.570 -0.016 0.000 2.353 294 I HA 0.287 4.467 4.170 0.016 0.000 0.293 294 I C 0.177 176.314 176.117 0.032 0.000 0.992 294 I CA -0.542 60.762 61.300 0.005 0.000 1.268 294 I CB 1.543 39.542 38.000 -0.001 0.000 1.387 294 I HN 0.503 nan 8.210 nan 0.000 0.478 295 L N 5.749 126.992 121.223 0.034 0.000 2.530 295 L HA 0.034 4.384 4.340 0.016 0.000 0.273 295 L C 1.363 178.262 176.870 0.049 0.000 1.141 295 L CA 0.285 55.152 54.840 0.045 0.000 0.905 295 L CB 0.710 42.792 42.059 0.039 0.000 1.202 295 L HN 0.707 nan 8.230 nan 0.000 0.473 296 S N 3.575 119.312 115.700 0.062 0.000 2.355 296 S HA 0.033 4.512 4.470 0.016 0.000 0.222 296 S C 1.123 175.768 174.600 0.074 0.000 1.031 296 S CA 0.711 58.952 58.200 0.068 0.000 0.993 296 S CB -0.385 62.863 63.200 0.079 0.000 0.859 296 S HN 1.137 nan 8.310 nan 0.000 0.453 297 G N 1.666 110.516 108.800 0.084 0.000 2.575 297 G HA2 -0.226 3.744 3.960 0.016 0.000 0.267 297 G HA3 -0.226 3.744 3.960 0.016 0.000 0.267 297 G C -2.805 172.151 174.900 0.093 0.000 1.264 297 G CA -0.459 44.687 45.100 0.077 0.000 0.935 297 G HN 0.397 nan 8.290 nan 0.000 0.568 298 P HA 0.410 nan 4.420 nan 0.000 0.272 298 P C -2.219 175.078 177.300 -0.005 0.000 1.230 298 P CA -0.835 62.268 63.100 0.005 0.000 0.788 298 P CB 0.071 31.775 31.700 0.006 0.000 0.949 299 P HA 0.058 nan 4.420 nan 0.000 0.268 299 P C 0.470 177.659 177.300 -0.185 0.000 1.205 299 P CA 0.141 63.127 63.100 -0.189 0.000 0.771 299 P CB 0.355 31.741 31.700 -0.524 0.000 0.858 300 Q N 0.264 119.996 119.800 -0.114 0.000 2.425 300 Q HA 0.094 4.444 4.340 0.016 0.000 0.204 300 Q C 0.353 176.328 176.000 -0.041 0.000 0.933 300 Q CA 0.671 56.448 55.803 -0.043 0.000 0.939 300 Q CB 0.050 28.785 28.738 -0.004 0.000 1.044 300 Q HN 0.647 nan 8.270 nan 0.000 0.513 301 S N -1.102 114.492 115.700 -0.177 0.000 2.587 301 S HA 0.703 5.183 4.470 0.016 0.000 0.269 301 S C -1.128 173.289 174.600 -0.305 0.000 1.154 301 S CA -0.927 57.233 58.200 -0.067 0.000 0.824 301 S CB 0.933 64.161 63.200 0.046 0.000 1.118 301 S HN 0.002 nan 8.310 nan 0.000 0.462 302 F N 1.334 121.367 119.950 0.139 0.000 2.547 302 F HA 0.837 5.374 4.527 0.016 0.000 0.316 302 F C 0.354 176.243 175.800 0.148 0.000 1.121 302 F CA -0.108 57.962 58.000 0.116 0.000 0.911 302 F CB 2.468 41.493 39.000 0.043 0.000 1.179 302 F HN 1.032 nan 8.300 nan 0.000 0.443 303 S N 1.588 117.455 115.700 0.279 0.000 2.567 303 S HA 0.740 5.220 4.470 0.016 0.000 0.270 303 S C -1.682 173.015 174.600 0.162 0.000 1.152 303 S CA -0.939 57.394 58.200 0.220 0.000 0.835 303 S CB 2.404 65.711 63.200 0.178 0.000 1.115 303 S HN 0.628 nan 8.310 nan 0.000 0.459 304 E N 0.617 120.895 120.200 0.130 0.000 2.314 304 E HA 0.496 4.856 4.350 0.016 0.000 0.272 304 E C -0.873 175.768 176.600 0.068 0.000 0.884 304 E CA -0.794 55.659 56.400 0.089 0.000 0.753 304 E CB 2.400 32.141 29.700 0.070 0.000 1.213 304 E HN 0.752 nan 8.360 nan 0.000 0.432 305 E N 0.992 121.215 120.200 0.039 0.000 2.518 305 E HA 0.528 4.887 4.350 0.016 0.000 0.241 305 E C -0.964 175.622 176.600 -0.023 0.000 0.899 305 E CA -0.871 55.541 56.400 0.020 0.000 0.888 305 E CB 1.374 31.079 29.700 0.009 0.000 1.426 305 E HN 0.263 nan 8.360 nan 0.000 0.401 306 D N 0.089 120.452 120.400 -0.063 0.000 2.419 306 D HA 0.037 4.686 4.640 0.016 0.000 0.194 306 D C -1.835 174.312 176.300 -0.255 0.000 1.096 306 D CA -0.249 53.621 54.000 -0.216 0.000 0.821 306 D CB 1.160 41.789 40.800 -0.285 0.000 3.027 306 D HN 0.391 nan 8.370 nan 0.000 0.479 307 S N 2.052 117.559 115.700 -0.322 0.000 2.449 307 S HA 0.786 5.266 4.470 0.016 0.000 0.310 307 S C -0.391 174.028 174.600 -0.302 0.000 1.096 307 S CA -0.671 57.422 58.200 -0.179 0.000 1.095 307 S CB 0.693 63.850 63.200 -0.072 0.000 1.007 307 S HN 0.234 nan 8.310 nan 0.000 0.474 308 F N 0.976 120.946 119.950 0.033 0.000 2.440 308 F HA 0.624 5.162 4.527 0.017 0.000 0.328 308 F C 1.402 177.231 175.800 0.048 0.000 1.070 308 F CA -1.058 56.964 58.000 0.037 0.000 1.011 308 F CB 1.005 40.023 39.000 0.030 0.000 1.226 308 F HN 0.669 nan 8.300 nan 0.000 0.491 309 K N 0.203 120.748 120.400 0.241 0.000 3.358 309 K HA 0.263 4.592 4.320 0.016 0.000 0.297 309 K C 0.425 177.107 176.600 0.136 0.000 1.064 309 K CA 0.067 56.446 56.287 0.153 0.000 1.144 309 K CB -1.662 30.909 32.500 0.118 0.000 1.289 309 K HN 0.554 nan 8.250 nan 0.000 0.372 310 K N -3.826 116.668 120.400 0.158 0.000 3.162 310 K HA -0.177 4.152 4.320 0.016 0.000 0.268 310 K C 0.394 177.042 176.600 0.079 0.000 1.062 310 K CA 0.936 57.289 56.287 0.109 0.000 0.769 310 K CB -3.461 29.083 32.500 0.073 0.000 1.274 310 K HN 1.438 nan 8.250 nan 0.000 0.478 311 C N 0.678 120.029 119.300 0.084 0.000 2.792 311 C HA 0.771 5.241 4.460 0.016 0.000 0.306 311 C C 0.703 175.604 174.990 -0.148 0.000 1.462 311 C CA 0.169 59.184 59.018 -0.005 0.000 1.640 311 C CB -0.145 27.620 27.740 0.041 0.000 2.434 311 C HN 0.552 nan 8.230 nan 0.000 0.538 312 S N 0.759 116.400 115.700 -0.099 0.000 2.746 312 S HA 0.431 4.911 4.470 0.016 0.000 0.273 312 S C 0.854 175.441 174.600 -0.022 0.000 1.172 312 S CA 0.420 58.550 58.200 -0.116 0.000 1.116 312 S CB 0.548 63.672 63.200 -0.127 0.000 1.057 312 S HN 1.130 nan 8.310 nan 0.000 0.483 313 S N 3.119 118.808 115.700 -0.018 0.000 2.894 313 S HA 0.094 4.574 4.470 0.016 0.000 0.231 313 S C 0.709 175.315 174.600 0.010 0.000 0.971 313 S CA 0.635 58.834 58.200 -0.002 0.000 1.005 313 S CB -0.648 62.546 63.200 -0.010 0.000 0.799 313 S HN 0.830 nan 8.310 nan 0.000 0.527 314 E N -2.552 117.677 120.200 0.048 0.000 4.067 314 E HA -0.231 4.128 4.350 0.016 0.000 0.346 314 E C 0.162 176.753 176.600 -0.015 0.000 0.613 314 E CA 1.725 58.154 56.400 0.049 0.000 1.252 314 E CB -1.899 27.788 29.700 -0.022 0.000 1.731 314 E HN 1.087 nan 8.360 nan 0.000 0.406 315 V N -3.199 116.721 119.914 0.011 0.000 3.188 315 V HA 0.759 4.888 4.120 0.016 0.000 0.305 315 V C 1.115 177.238 176.094 0.048 0.000 1.232 315 V CA 0.827 63.118 62.300 -0.014 0.000 1.043 315 V CB 1.578 33.350 31.823 -0.084 0.000 1.068 315 V HN 0.383 nan 8.190 nan 0.000 0.439 316 E N 0.654 120.895 120.200 0.067 0.000 4.586 316 E HA -0.204 4.155 4.350 0.016 0.000 0.271 316 E C 1.658 178.288 176.600 0.050 0.000 0.767 316 E CA 2.389 58.819 56.400 0.050 0.000 1.491 316 E CB -2.178 27.531 29.700 0.015 0.000 1.758 316 E HN 2.882 nan 8.360 nan 0.000 0.398 317 A N -0.165 122.688 122.820 0.055 0.000 2.261 317 A HA 0.521 4.851 4.320 0.016 0.000 0.208 317 A C 2.304 179.877 177.584 -0.019 0.000 1.223 317 A CA 2.174 54.195 52.037 -0.026 0.000 0.833 317 A CB -0.985 17.968 19.000 -0.078 0.000 0.830 317 A HN 1.663 nan 8.150 nan 0.000 0.483 318 K N -1.087 119.362 120.400 0.083 0.000 2.426 318 K HA 0.078 4.408 4.320 0.016 0.000 0.193 318 K C 1.512 178.114 176.600 0.004 0.000 1.028 318 K CA 1.202 57.508 56.287 0.030 0.000 1.047 318 K CB -1.832 30.797 32.500 0.215 0.000 0.821 318 K HN 0.817 nan 8.250 nan 0.000 0.513 319 N N 1.043 119.750 118.700 0.012 0.000 2.381 319 N HA -0.134 4.616 4.740 0.016 0.000 0.182 319 N C 2.325 177.844 175.510 0.014 0.000 1.025 319 N CA 1.953 55.012 53.050 0.015 0.000 0.888 319 N CB -0.735 37.760 38.487 0.013 0.000 0.965 319 N HN 0.729 nan 8.380 nan 0.000 0.438 320 K N 0.783 121.180 120.400 -0.005 0.000 2.062 320 K HA 0.225 4.554 4.320 0.016 0.000 0.205 320 K C 1.987 178.616 176.600 0.048 0.000 1.051 320 K CA 1.132 57.448 56.287 0.048 0.000 0.941 320 K CB -0.699 31.815 32.500 0.023 0.000 0.719 320 K HN 0.631 nan 8.250 nan 0.000 0.440 321 I N 1.172 121.733 120.570 -0.015 0.000 2.454 321 I HA -0.239 3.941 4.170 0.016 0.000 0.254 321 I C 2.292 178.419 176.117 0.017 0.000 1.156 321 I CA 1.319 62.604 61.300 -0.025 0.000 1.433 321 I CB -0.185 37.741 38.000 -0.123 0.000 1.082 321 I HN 0.484 nan 8.210 nan 0.000 0.432 322 E N 0.471 120.683 120.200 0.020 0.000 2.208 322 E HA -0.228 4.132 4.350 0.016 0.000 0.193 322 E C 1.937 178.558 176.600 0.035 0.000 0.988 322 E CA 0.759 57.178 56.400 0.032 0.000 0.828 322 E CB 0.004 29.721 29.700 0.028 0.000 0.763 322 E HN 0.512 nan 8.360 nan 0.000 0.478 323 E N 1.002 121.226 120.200 0.040 0.000 2.046 323 E HA -0.129 4.230 4.350 0.016 0.000 0.190 323 E C 2.179 178.802 176.600 0.037 0.000 0.982 323 E CA 0.380 56.804 56.400 0.039 0.000 0.800 323 E CB 0.108 29.842 29.700 0.056 0.000 0.756 323 E HN 0.154 nan 8.360 nan 0.000 0.449 324 L N 1.008 122.262 121.223 0.052 0.000 1.989 324 L HA -0.231 4.119 4.340 0.016 0.000 0.211 324 L C 2.793 179.692 176.870 0.049 0.000 1.071 324 L CA 1.119 55.992 54.840 0.055 0.000 0.749 324 L CB -0.598 41.506 42.059 0.075 0.000 0.890 324 L HN 0.301 nan 8.230 nan 0.000 0.431 325 L N -0.222 121.043 121.223 0.070 0.000 2.079 325 L HA -0.251 4.099 4.340 0.016 0.000 0.210 325 L C 2.745 179.614 176.870 -0.002 0.000 1.081 325 L CA 1.397 56.285 54.840 0.079 0.000 0.752 325 L CB -0.295 41.834 42.059 0.118 0.000 0.896 325 L HN 0.274 nan 8.230 nan 0.000 0.433 326 A N -0.572 122.249 122.820 0.001 0.000 1.849 326 A HA -0.268 4.062 4.320 0.016 0.000 0.217 326 A C 2.370 179.922 177.584 -0.054 0.000 1.202 326 A CA 2.444 54.468 52.037 -0.022 0.000 0.629 326 A CB -1.130 17.865 19.000 -0.008 0.000 0.834 326 A HN 0.531 nan 8.150 nan 0.000 0.447 327 S N -0.141 115.532 115.700 -0.046 0.000 2.359 327 S HA -0.128 4.352 4.470 0.016 0.000 0.224 327 S C 1.891 176.426 174.600 -0.108 0.000 1.035 327 S CA 1.517 59.680 58.200 -0.061 0.000 1.018 327 S CB -0.620 62.559 63.200 -0.034 0.000 0.876 327 S HN 0.455 nan 8.310 nan 0.000 0.448 328 L N 1.292 122.439 121.223 -0.128 0.000 1.997 328 L HA -0.237 4.112 4.340 0.016 0.000 0.216 328 L C 3.064 179.681 176.870 -0.421 0.000 1.074 328 L CA 1.786 56.468 54.840 -0.263 0.000 0.763 328 L CB -1.351 40.526 42.059 -0.305 0.000 0.890 328 L HN 0.414 nan 8.230 nan 0.000 0.434 329 L N -0.641 120.358 121.223 -0.373 0.000 2.089 329 L HA -0.271 4.078 4.340 0.016 0.000 0.213 329 L C 2.348 179.067 176.870 -0.252 0.000 1.079 329 L CA 2.766 57.410 54.840 -0.327 0.000 0.758 329 L CB -1.767 40.196 42.059 -0.162 0.000 0.891 329 L HN 0.468 nan 8.230 nan 0.000 0.433 330 N N -1.110 117.476 118.700 -0.191 0.000 2.331 330 N HA -0.142 4.608 4.740 0.016 0.000 0.180 330 N C 2.151 177.553 175.510 -0.181 0.000 1.019 330 N CA 1.238 54.198 53.050 -0.150 0.000 0.881 330 N CB -0.068 38.356 38.487 -0.104 0.000 0.972 330 N HN 0.695 nan 8.380 nan 0.000 0.435 331 R N -0.009 120.354 120.500 -0.229 0.000 2.057 331 R HA 0.063 4.413 4.340 0.016 0.000 0.224 331 R C 2.194 178.208 176.300 -0.477 0.000 1.136 331 R CA 0.710 56.660 56.100 -0.250 0.000 0.968 331 R CB -0.606 29.602 30.300 -0.153 0.000 0.863 331 R HN 0.010 nan 8.270 nan 0.000 0.433 332 V N 1.532 121.049 119.914 -0.662 0.000 2.453 332 V HA -0.363 3.767 4.120 0.016 0.000 0.252 332 V C 2.625 178.431 176.094 -0.481 0.000 1.068 332 V CA 1.837 63.643 62.300 -0.822 0.000 1.070 332 V CB -0.591 30.803 31.823 -0.714 0.000 0.664 332 V HN 0.537 nan 8.190 nan 0.000 0.461 333 C N -0.247 118.856 119.300 -0.328 0.000 2.786 333 C HA -0.182 4.288 4.460 0.016 0.000 0.290 333 C C 2.880 177.766 174.990 -0.174 0.000 1.244 333 C CA 1.471 60.369 59.018 -0.199 0.000 1.764 333 C CB -1.048 26.601 27.740 -0.152 0.000 2.097 333 C HN 0.603 nan 8.230 nan 0.000 0.456 334 Q N 0.612 120.319 119.800 -0.155 0.000 2.167 334 Q HA -0.344 4.005 4.340 0.016 0.000 0.218 334 Q C 1.618 177.557 176.000 -0.101 0.000 1.033 334 Q CA 2.875 58.611 55.803 -0.113 0.000 0.918 334 Q CB -1.345 27.330 28.738 -0.104 0.000 1.019 334 Q HN 0.908 nan 8.270 nan 0.000 0.417 335 D N -1.529 118.792 120.400 -0.131 0.000 2.149 335 D HA -0.192 4.458 4.640 0.016 0.000 0.194 335 D C 1.415 177.686 176.300 -0.047 0.000 1.001 335 D CA 3.120 57.079 54.000 -0.068 0.000 0.849 335 D CB -0.286 40.484 40.800 -0.049 0.000 0.939 335 D HN 0.484 nan 8.370 nan 0.000 0.449 336 G N -0.953 107.806 108.800 -0.068 0.000 2.604 336 G HA2 -0.282 3.688 3.960 0.016 0.000 0.205 336 G HA3 -0.282 3.688 3.960 0.016 0.000 0.205 336 G C 0.346 175.233 174.900 -0.022 0.000 1.186 336 G CA 0.020 45.097 45.100 -0.038 0.000 0.753 336 G HN 0.493 nan 8.290 nan 0.000 0.526 337 R N 1.475 121.973 120.500 -0.004 0.000 2.774 337 R HA 0.579 4.929 4.340 0.016 0.000 0.269 337 R C 0.396 176.707 176.300 0.017 0.000 1.068 337 R CA 0.867 56.980 56.100 0.020 0.000 1.180 337 R CB 0.192 30.523 30.300 0.052 0.000 1.077 337 R HN 0.768 nan 8.270 nan 0.000 0.513 338 K N 2.228 122.665 120.400 0.061 0.000 2.316 338 K HA 0.440 4.769 4.320 0.016 0.000 0.251 338 K C -2.678 174.038 176.600 0.194 0.000 0.934 338 K CA -2.092 54.265 56.287 0.117 0.000 0.802 338 K CB 1.191 33.788 32.500 0.162 0.000 1.171 338 K HN 0.546 nan 8.250 nan 0.000 0.426 339 P HA 0.343 nan 4.420 nan 0.000 0.290 339 P C -0.712 176.822 177.300 0.389 0.000 1.276 339 P CA -0.050 63.227 63.100 0.295 0.000 0.808 339 P CB 0.538 32.465 31.700 0.379 0.000 0.966 340 H N 0.438 119.548 119.070 0.067 0.000 2.528 340 H HA 0.261 4.827 4.556 0.016 0.000 0.282 340 H C -0.268 175.061 175.328 0.003 0.000 1.097 340 H CA -0.227 55.840 56.048 0.031 0.000 1.121 340 H CB 0.825 30.605 29.762 0.031 0.000 1.590 340 H HN 0.369 nan 8.280 nan 0.000 0.553 341 T N 0.928 115.540 114.554 0.097 0.000 2.982 341 T HA 0.275 4.635 4.350 0.016 0.000 0.321 341 T C -1.081 173.553 174.700 -0.109 0.000 1.229 341 T CA -0.510 61.593 62.100 0.005 0.000 1.044 341 T CB 2.840 71.728 68.868 0.033 0.000 1.184 341 T HN -0.022 nan 8.240 nan 0.000 0.477 342 V N 2.004 121.812 119.914 -0.176 0.000 3.074 342 V HA 0.950 5.080 4.120 0.016 0.000 0.314 342 V C -1.132 174.865 176.094 -0.161 0.000 1.117 342 V CA -0.821 61.285 62.300 -0.322 0.000 1.014 342 V CB 2.229 33.774 31.823 -0.464 0.000 1.057 342 V HN 0.900 nan 8.190 nan 0.000 0.438 343 R N 2.595 123.011 120.500 -0.140 0.000 2.692 343 R HA 0.691 5.040 4.340 0.016 0.000 0.269 343 R C -2.567 173.713 176.300 -0.032 0.000 1.030 343 R CA -0.610 55.458 56.100 -0.053 0.000 0.882 343 R CB 1.914 32.207 30.300 -0.012 0.000 1.250 343 R HN 0.573 nan 8.270 nan 0.000 0.465 344 L N 3.424 124.639 121.223 -0.013 0.000 2.436 344 L HA 0.591 4.941 4.340 0.016 0.000 0.268 344 L C -0.708 176.166 176.870 0.006 0.000 0.974 344 L CA -0.294 54.539 54.840 -0.012 0.000 0.826 344 L CB 2.079 44.117 42.059 -0.035 0.000 1.291 344 L HN 0.493 nan 8.230 nan 0.000 0.406 345 I N 3.863 124.440 120.570 0.012 0.000 2.740 345 I HA 0.703 4.883 4.170 0.016 0.000 0.303 345 I C -0.363 175.770 176.117 0.026 0.000 1.044 345 I CA -0.840 60.474 61.300 0.025 0.000 1.064 345 I CB 2.232 40.251 38.000 0.032 0.000 1.249 345 I HN 0.625 nan 8.210 nan 0.000 0.433 346 I N 0.789 121.382 120.570 0.038 0.000 3.352 346 I HA 0.696 4.875 4.170 0.016 0.000 0.316 346 I C -1.172 174.978 176.117 0.055 0.000 1.214 346 I CA -0.934 60.395 61.300 0.049 0.000 0.934 346 I CB 2.545 40.581 38.000 0.060 0.000 1.310 346 I HN 0.620 nan 8.210 nan 0.000 0.475 347 R N 0.931 121.470 120.500 0.065 0.000 2.817 347 R HA 0.716 5.066 4.340 0.016 0.000 0.268 347 R C -1.622 174.716 176.300 0.064 0.000 1.027 347 R CA -0.926 55.210 56.100 0.061 0.000 0.928 347 R CB 2.532 32.869 30.300 0.063 0.000 1.228 347 R HN 0.845 nan 8.270 nan 0.000 0.469 348 R N 0.384 120.917 120.500 0.055 0.000 2.548 348 R HA 0.300 4.650 4.340 0.016 0.000 0.280 348 R C -1.080 175.248 176.300 0.045 0.000 1.061 348 R CA -0.443 55.688 56.100 0.051 0.000 0.915 348 R CB 1.614 31.941 30.300 0.045 0.000 1.210 348 R HN 0.611 nan 8.270 nan 0.000 0.442 349 Y N 0.576 120.904 120.300 0.045 0.000 2.309 349 Y HA 0.664 5.224 4.550 0.016 0.000 0.327 349 Y C 0.766 176.684 175.900 0.030 0.000 1.172 349 Y CA 0.301 58.424 58.100 0.039 0.000 1.280 349 Y CB 0.863 39.348 38.460 0.042 0.000 1.234 349 Y HN 1.013 nan 8.280 nan 0.000 0.512 350 S N 0.144 115.859 115.700 0.025 0.000 5.203 350 S HA 0.588 5.068 4.470 0.016 0.000 0.202 350 S C 1.237 175.847 174.600 0.016 0.000 1.245 350 S CA 0.621 58.833 58.200 0.019 0.000 0.991 350 S CB -0.897 62.315 63.200 0.019 0.000 1.932 350 S HN 2.164 nan 8.310 nan 0.000 0.521 351 S N 0.124 115.833 115.700 0.015 0.000 2.305 351 S HA 0.605 5.085 4.470 0.016 0.000 0.239 351 S C 0.849 175.457 174.600 0.013 0.000 1.259 351 S CA 1.194 59.401 58.200 0.012 0.000 0.998 351 S CB -0.807 62.401 63.200 0.012 0.000 0.967 351 S HN 1.830 nan 8.310 nan 0.000 0.469 352 E N -0.119 120.088 120.200 0.012 0.000 2.464 352 E HA 0.510 4.870 4.350 0.016 0.000 0.260 352 E C 0.090 176.700 176.600 0.016 0.000 1.318 352 E CA -0.312 56.095 56.400 0.012 0.000 1.571 352 E CB -1.280 28.426 29.700 0.010 0.000 1.525 352 E HN 0.902 nan 8.360 nan 0.000 0.449 353 K N 0.200 120.612 120.400 0.019 0.000 2.165 353 K HA 0.385 4.715 4.320 0.016 0.000 0.270 353 K C 1.006 177.619 176.600 0.021 0.000 1.091 353 K CA 0.523 56.823 56.287 0.022 0.000 1.019 353 K CB -1.777 30.737 32.500 0.024 0.000 1.101 353 K HN 1.076 nan 8.250 nan 0.000 0.397 354 H N -0.687 118.396 119.070 0.022 0.000 2.568 354 H HA 0.310 4.876 4.556 0.016 0.000 0.281 354 H C 0.617 175.957 175.328 0.020 0.000 1.028 354 H CA 1.636 57.694 56.048 0.017 0.000 1.199 354 H CB -0.749 29.032 29.762 0.031 0.000 1.352 354 H HN 1.574 nan 8.280 nan 0.000 0.605 355 Y N -2.155 118.161 120.300 0.026 0.000 2.237 355 Y HA 0.538 5.097 4.550 0.016 0.000 0.316 355 Y C 0.164 176.081 175.900 0.028 0.000 1.236 355 Y CA -0.905 57.212 58.100 0.028 0.000 1.257 355 Y CB 0.469 38.952 38.460 0.038 0.000 1.272 355 Y HN 1.008 nan 8.280 nan 0.000 0.394 356 G N 2.857 111.673 108.800 0.027 0.000 2.160 356 G HA2 0.584 4.554 3.960 0.016 0.000 0.288 356 G HA3 0.584 4.554 3.960 0.016 0.000 0.288 356 G C -1.121 173.798 174.900 0.031 0.000 1.335 356 G CA -0.634 44.483 45.100 0.029 0.000 1.249 356 G HN 0.822 nan 8.290 nan 0.000 0.614 357 R N 0.907 121.425 120.500 0.031 0.000 2.771 357 R HA 0.656 5.006 4.340 0.016 0.000 0.274 357 R C -1.025 175.295 176.300 0.033 0.000 0.987 357 R CA -0.833 55.286 56.100 0.033 0.000 0.908 357 R CB 2.902 33.220 30.300 0.030 0.000 1.213 357 R HN 0.534 nan 8.270 nan 0.000 0.468 358 E N 0.439 120.661 120.200 0.036 0.000 2.356 358 E HA 0.445 4.805 4.350 0.016 0.000 0.275 358 E C -1.479 175.143 176.600 0.036 0.000 0.904 358 E CA -0.816 55.606 56.400 0.037 0.000 0.757 358 E CB 2.592 32.317 29.700 0.042 0.000 1.232 358 E HN 0.620 nan 8.360 nan 0.000 0.442 359 S N 1.670 117.390 115.700 0.033 0.000 2.535 359 S HA 0.554 5.033 4.470 0.016 0.000 0.272 359 S C -1.110 173.506 174.600 0.027 0.000 1.149 359 S CA -1.187 57.031 58.200 0.030 0.000 0.888 359 S CB 1.450 64.665 63.200 0.026 0.000 1.110 359 S HN 0.305 nan 8.310 nan 0.000 0.463 360 R N 2.162 122.678 120.500 0.026 0.000 2.239 360 R HA 0.420 4.770 4.340 0.016 0.000 0.332 360 R C -0.414 175.891 176.300 0.008 0.000 0.988 360 R CA -0.319 55.794 56.100 0.023 0.000 0.859 360 R CB 0.987 31.307 30.300 0.035 0.000 1.148 360 R HN 0.862 nan 8.270 nan 0.000 0.482 361 Q N 2.036 121.840 119.800 0.006 0.000 2.261 361 Q HA 0.466 4.816 4.340 0.016 0.000 0.252 361 Q C -0.686 175.310 176.000 -0.006 0.000 0.915 361 Q CA -0.330 55.471 55.803 -0.003 0.000 0.915 361 Q CB 1.125 29.866 28.738 0.005 0.000 1.204 361 Q HN 0.817 nan 8.270 nan 0.000 0.421 362 C N 2.848 122.136 119.300 -0.020 0.000 3.171 362 C HA 0.689 5.159 4.460 0.016 0.000 0.336 362 C C -2.945 172.029 174.990 -0.028 0.000 1.198 362 C CA -1.823 57.184 59.018 -0.018 0.000 1.319 362 C CB 1.158 28.887 27.740 -0.017 0.000 1.682 362 C HN 0.659 nan 8.230 nan 0.000 0.497 363 P HA 0.407 nan 4.420 nan 0.000 0.272 363 P C -0.681 176.597 177.300 -0.036 0.000 1.230 363 P CA 0.012 63.103 63.100 -0.013 0.000 0.788 363 P CB 0.392 32.090 31.700 -0.003 0.000 0.949 364 I N 3.381 123.925 120.570 -0.043 0.000 2.336 364 I HA 0.237 4.417 4.170 0.016 0.000 0.292 364 I C -1.999 174.076 176.117 -0.071 0.000 0.991 364 I CA -2.538 58.725 61.300 -0.061 0.000 1.227 364 I CB 1.279 39.243 38.000 -0.060 0.000 1.366 364 I HN 0.157 nan 8.210 nan 0.000 0.466 365 P HA -0.073 nan 4.420 nan 0.000 0.256 365 P C 0.920 178.174 177.300 -0.077 0.000 1.173 365 P CA 0.285 63.353 63.100 -0.053 0.000 0.768 365 P CB 0.470 32.151 31.700 -0.032 0.000 0.758 366 S N 1.720 117.363 115.700 -0.096 0.000 2.407 366 S HA -0.346 4.134 4.470 0.016 0.000 0.235 366 S C 1.926 176.480 174.600 -0.076 0.000 1.036 366 S CA 1.943 60.071 58.200 -0.120 0.000 1.013 366 S CB -1.607 61.536 63.200 -0.094 0.000 0.820 366 S HN 0.673 nan 8.310 nan 0.000 0.476 367 H N 1.062 120.104 119.070 -0.048 0.000 2.363 367 H HA 0.239 4.805 4.556 0.016 0.000 0.301 367 H C 2.705 178.020 175.328 -0.022 0.000 1.074 367 H CA 1.882 57.912 56.048 -0.029 0.000 1.354 367 H CB -1.111 28.639 29.762 -0.020 0.000 1.397 367 H HN 0.661 nan 8.280 nan 0.000 0.516 368 V N -0.636 119.266 119.914 -0.021 0.000 2.913 368 V HA -0.078 4.052 4.120 0.016 0.000 0.260 368 V C 2.309 178.404 176.094 0.001 0.000 1.098 368 V CA 1.628 63.925 62.300 -0.006 0.000 1.121 368 V CB -0.913 30.910 31.823 -0.001 0.000 0.714 368 V HN 0.712 nan 8.190 nan 0.000 0.487 369 I N -0.044 120.515 120.570 -0.019 0.000 2.286 369 I HA -0.166 4.014 4.170 0.016 0.000 0.248 369 I C 1.966 178.088 176.117 0.009 0.000 1.115 369 I CA 1.287 62.583 61.300 -0.006 0.000 1.392 369 I CB -0.244 37.718 38.000 -0.063 0.000 1.065 369 I HN 0.481 nan 8.210 nan 0.000 0.418 380 M N 1.120 120.735 119.600 0.025 0.000 2.126 380 M HA -0.187 4.303 4.480 0.016 0.000 0.259 380 M C 2.456 178.777 176.300 0.035 0.000 1.073 380 M CA 3.257 58.579 55.300 0.036 0.000 1.103 380 M CB -0.556 32.061 32.600 0.029 0.000 1.284 380 M HN 0.801 nan 8.290 nan 0.000 0.420 381 T N -0.857 113.712 114.554 0.026 0.000 2.582 381 T HA -0.246 4.114 4.350 0.016 0.000 0.238 381 T C -0.821 173.894 174.700 0.025 0.000 1.283 381 T CA 2.215 64.329 62.100 0.023 0.000 1.101 381 T CB -2.877 66.001 68.868 0.016 0.000 0.823 381 T HN 0.268 nan 8.240 nan 0.000 0.467 382 P HA -0.013 nan 4.420 nan 0.000 0.211 382 P C 1.875 179.190 177.300 0.025 0.000 1.179 382 P CA 1.249 64.361 63.100 0.020 0.000 0.910 382 P CB -0.269 31.441 31.700 0.016 0.000 0.785 383 M N -0.366 119.254 119.600 0.034 0.000 2.143 383 M HA -0.155 4.335 4.480 0.016 0.000 0.258 383 M C 1.715 178.039 176.300 0.040 0.000 1.071 383 M CA 1.697 57.020 55.300 0.039 0.000 1.088 383 M CB -1.248 31.399 32.600 0.079 0.000 1.360 383 M HN -0.296 nan 8.290 nan 0.000 0.404 384 V N 0.151 120.092 119.914 0.045 0.000 2.219 384 V HA -0.333 3.797 4.120 0.016 0.000 0.248 384 V C 2.250 178.374 176.094 0.049 0.000 1.053 384 V CA 2.481 64.808 62.300 0.046 0.000 1.009 384 V CB -1.005 30.844 31.823 0.043 0.000 0.636 384 V HN 0.521 nan 8.190 nan 0.000 0.445 385 D N -0.371 120.056 120.400 0.044 0.000 2.348 385 D HA -0.073 4.577 4.640 0.016 0.000 0.216 385 D C 2.008 178.333 176.300 0.042 0.000 0.970 385 D CA 1.220 55.250 54.000 0.049 0.000 0.889 385 D CB 0.310 41.132 40.800 0.036 0.000 0.912 385 D HN 0.448 nan 8.370 nan 0.000 0.524 386 I N 0.242 120.829 120.570 0.029 0.000 2.315 386 I HA -0.112 4.068 4.170 0.016 0.000 0.248 386 I C 2.552 178.680 176.117 0.018 0.000 1.117 386 I CA 0.966 62.275 61.300 0.014 0.000 1.404 386 I CB -1.002 36.996 38.000 -0.003 0.000 1.071 386 I HN 0.079 nan 8.210 nan 0.000 0.419 387 L N -0.758 120.479 121.223 0.023 0.000 2.270 387 L HA -0.071 4.279 4.340 0.016 0.000 0.210 387 L C 2.752 179.677 176.870 0.091 0.000 1.104 387 L CA 0.589 55.443 54.840 0.023 0.000 0.804 387 L CB -0.482 41.574 42.059 -0.004 0.000 0.937 387 L HN 0.381 nan 8.230 nan 0.000 0.450 388 M N 0.626 120.299 119.600 0.123 0.000 2.159 388 M HA -0.190 4.300 4.480 0.016 0.000 0.263 388 M C 2.756 179.174 176.300 0.195 0.000 1.063 388 M CA 2.112 57.547 55.300 0.225 0.000 1.110 388 M CB -1.253 31.442 32.600 0.157 0.000 1.374 388 M HN 0.264 nan 8.290 nan 0.000 0.411 389 K N 0.724 121.188 120.400 0.106 0.000 2.031 389 K HA 0.008 4.337 4.320 0.016 0.000 0.205 389 K C 1.986 178.638 176.600 0.088 0.000 1.049 389 K CA 1.281 57.608 56.287 0.068 0.000 0.939 389 K CB -1.469 31.053 32.500 0.038 0.000 0.717 389 K HN 0.496 nan 8.250 nan 0.000 0.438 390 L N -0.686 120.593 121.223 0.093 0.000 2.187 390 L HA -0.036 4.314 4.340 0.016 0.000 0.213 390 L C 2.554 179.526 176.870 0.169 0.000 1.100 390 L CA 1.253 56.146 54.840 0.089 0.000 0.765 390 L CB -0.537 41.553 42.059 0.052 0.000 0.904 390 L HN 0.495 nan 8.230 nan 0.000 0.437 391 F N 1.410 121.360 119.950 -0.000 0.000 2.014 391 F HA -0.292 4.245 4.527 0.017 0.000 0.295 391 F C 2.813 178.614 175.800 0.001 0.000 1.145 391 F CA 1.251 59.253 58.000 0.003 0.000 1.178 391 F CB 0.032 39.034 39.000 0.002 0.000 0.972 391 F HN -0.107 nan 8.300 nan 0.000 0.476 392 R N 0.666 121.169 120.500 0.006 0.000 2.117 392 R HA -0.256 4.094 4.340 0.016 0.000 0.243 392 R C 1.922 178.204 176.300 -0.030 0.000 1.143 392 R CA 1.554 57.568 56.100 -0.145 0.000 0.968 392 R CB -0.890 29.327 30.300 -0.139 0.000 0.863 392 R HN 0.366 nan 8.270 nan 0.000 0.444 393 N N 0.496 119.213 118.700 0.028 0.000 2.513 393 N HA -0.135 4.615 4.740 0.016 0.000 0.187 393 N C 0.135 175.669 175.510 0.041 0.000 1.056 393 N CA 0.920 53.987 53.050 0.029 0.000 0.907 393 N CB 0.227 38.737 38.487 0.038 0.000 0.954 393 N HN 0.227 nan 8.380 nan 0.000 0.445 405 L N 1.262 122.577 121.223 0.154 0.000 2.341 405 L HA 1.013 5.363 4.340 0.016 0.000 0.267 405 L C -0.859 176.095 176.870 0.140 0.000 1.009 405 L CA -1.460 53.469 54.840 0.149 0.000 0.819 405 L CB 1.381 43.483 42.059 0.072 0.000 1.323 405 L HN 0.408 nan 8.230 nan 0.000 0.425 406 L N 2.527 123.842 121.223 0.154 0.000 2.470 406 L HA 0.769 5.119 4.340 0.016 0.000 0.268 406 L C -0.202 176.713 176.870 0.075 0.000 0.964 406 L CA -0.737 54.162 54.840 0.098 0.000 0.839 406 L CB 2.100 44.223 42.059 0.107 0.000 1.276 406 L HN 0.917 nan 8.230 nan 0.000 0.403 407 S N 1.823 117.550 115.700 0.045 0.000 2.546 407 S HA 0.752 5.232 4.470 0.016 0.000 0.272 407 S C -0.956 173.680 174.600 0.059 0.000 1.140 407 S CA -0.762 57.472 58.200 0.056 0.000 0.920 407 S CB 2.107 65.341 63.200 0.056 0.000 1.083 407 S HN 0.166 nan 8.310 nan 0.000 0.476 408 V N 1.817 121.788 119.914 0.095 0.000 2.472 408 V HA 0.621 4.751 4.120 0.016 0.000 0.290 408 V C -0.046 176.171 176.094 0.206 0.000 1.037 408 V CA -0.680 61.697 62.300 0.129 0.000 0.908 408 V CB 1.157 33.095 31.823 0.191 0.000 0.985 408 V HN 1.140 nan 8.190 nan 0.000 0.454 409 C N 6.469 125.872 119.300 0.172 0.000 2.364 409 C HA 0.663 5.132 4.460 0.016 0.000 0.324 409 C C -0.704 174.423 174.990 0.227 0.000 1.234 409 C CA -0.734 58.423 59.018 0.232 0.000 1.417 409 C CB -0.195 27.627 27.740 0.138 0.000 2.101 409 C HN 0.696 nan 8.230 nan 0.000 0.466 410 F N 6.356 126.390 119.950 0.140 0.000 2.350 410 F HA 0.503 5.040 4.527 0.016 0.000 0.365 410 F C 1.170 177.087 175.800 0.196 0.000 1.122 410 F CA -0.293 57.795 58.000 0.148 0.000 1.139 410 F CB 0.485 39.565 39.000 0.135 0.000 1.220 410 F HN 0.893 nan 8.300 nan 0.000 0.499 411 C N 1.625 121.061 119.300 0.226 0.000 3.082 411 C HA 0.586 5.056 4.460 0.016 0.000 0.384 411 C C 0.770 175.847 174.990 0.145 0.000 1.832 411 C CA -1.124 58.005 59.018 0.185 0.000 1.605 411 C CB 1.462 29.269 27.740 0.112 0.000 2.303 411 C HN 0.881 nan 8.230 nan 0.000 0.473 412 N N 0.422 119.181 118.700 0.098 0.000 2.696 412 N HA -0.138 4.612 4.740 0.016 0.000 0.256 412 N C -0.751 174.783 175.510 0.040 0.000 1.031 412 N CA 0.250 53.336 53.050 0.060 0.000 0.730 412 N CB -0.478 38.046 38.487 0.062 0.000 0.894 412 N HN 0.662 nan 8.380 nan 0.000 0.544 413 L N 0.915 122.176 121.223 0.064 0.000 2.417 413 L HA 0.334 4.684 4.340 0.016 0.000 0.268 413 L C 1.023 177.854 176.870 -0.066 0.000 1.158 413 L CA 0.804 55.675 54.840 0.051 0.000 0.819 413 L CB 0.856 43.010 42.059 0.157 0.000 1.112 413 L HN 0.261 nan 8.230 nan 0.000 0.458 414 K N 0.000 120.316 120.400 -0.140 0.000 2.780 414 K HA 0.000 4.330 4.320 0.016 0.000 0.191 414 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 414 K CB 0.000 32.258 32.500 -0.404 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543