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 1p8s_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFCVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.740 176.600 0.233 0.000 0.988 6 K CA 0.000 56.337 56.287 0.084 0.000 0.838 6 K CB 0.000 32.591 32.500 0.152 0.000 1.064 7 P HA 0.317 nan 4.420 nan 0.000 0.271 7 P C -0.763 176.584 177.300 0.079 0.000 1.218 7 P CA -0.443 62.725 63.100 0.114 0.000 0.780 7 P CB 0.454 32.196 31.700 0.070 0.000 0.901 8 I N 1.778 122.335 120.570 -0.021 0.000 2.569 8 I HA 0.349 4.516 4.170 -0.005 0.000 0.290 8 I C -0.151 175.901 176.117 -0.109 0.000 1.088 8 I CA -0.650 60.550 61.300 -0.166 0.000 1.047 8 I CB 1.812 39.568 38.000 -0.408 0.000 1.237 8 I HN 0.380 nan 8.210 nan 0.000 0.421 9 E N 5.534 125.680 120.200 -0.090 0.000 2.325 9 E HA 0.484 4.831 4.350 -0.005 0.000 0.248 9 E C -1.297 175.283 176.600 -0.033 0.000 0.912 9 E CA -0.539 55.839 56.400 -0.037 0.000 0.782 9 E CB 1.084 30.782 29.700 -0.002 0.000 1.264 9 E HN 0.361 nan 8.360 nan 0.000 0.417 10 I N 5.519 126.074 120.570 -0.026 0.000 2.452 10 I HA 0.163 4.330 4.170 -0.005 0.000 0.287 10 I C -0.266 175.879 176.117 0.046 0.000 1.079 10 I CA 0.393 61.688 61.300 -0.009 0.000 1.387 10 I CB 0.531 38.520 38.000 -0.019 0.000 1.404 10 I HN 0.535 nan 8.210 nan 0.000 0.522 11 I N 6.470 127.059 120.570 0.032 0.000 2.420 11 I HA 0.389 4.556 4.170 -0.005 0.000 0.282 11 I C 0.737 176.889 176.117 0.059 0.000 1.019 11 I CA -0.488 60.836 61.300 0.040 0.000 1.130 11 I CB 1.259 39.233 38.000 -0.044 0.000 1.262 11 I HN 0.644 nan 8.210 nan 0.000 0.454 12 G N 4.258 113.103 108.800 0.075 0.000 2.442 12 G HA2 0.520 4.477 3.960 -0.005 0.000 0.249 12 G HA3 0.520 4.477 3.960 -0.005 0.000 0.249 12 G C -0.060 174.922 174.900 0.138 0.000 1.263 12 G CA -0.308 44.846 45.100 0.089 0.000 0.846 12 G HN 0.751 nan 8.290 nan 0.000 0.555 13 A N 3.891 126.845 122.820 0.223 0.000 3.258 13 A HA 0.591 4.908 4.320 -0.005 0.000 0.318 13 A C -2.207 175.685 177.584 0.513 0.000 0.990 13 A CA -1.194 51.114 52.037 0.451 0.000 0.885 13 A CB 1.072 20.276 19.000 0.341 0.000 1.090 13 A HN 0.484 nan 8.150 nan 0.000 0.479 14 P HA 0.192 nan 4.420 nan 0.000 0.259 14 P C -0.900 176.703 177.300 0.506 0.000 1.635 14 P CA 0.538 63.868 63.100 0.385 0.000 1.199 14 P CB -0.455 31.390 31.700 0.240 0.000 1.850 15 F N 2.146 122.167 119.950 0.118 0.000 2.603 15 F HA 0.479 5.003 4.527 -0.006 0.000 0.317 15 F C 0.713 176.484 175.800 -0.049 0.000 1.066 15 F CA -0.330 57.613 58.000 -0.094 0.000 0.941 15 F CB 2.305 41.019 39.000 -0.477 0.000 1.291 15 F HN 0.128 nan 8.300 nan 0.000 0.472 16 S N 0.309 115.538 115.700 -0.786 0.000 2.483 16 S HA 0.117 4.584 4.470 -0.005 0.000 0.280 16 S C 0.825 175.108 174.600 -0.528 0.000 1.059 16 S CA -0.378 57.556 58.200 -0.443 0.000 1.359 16 S CB -0.054 62.987 63.200 -0.266 0.000 1.171 16 S HN 0.489 nan 8.310 nan 0.000 0.625 17 K N 2.667 122.448 120.400 -1.031 0.000 2.589 17 K HA 0.136 4.453 4.320 -0.005 0.000 0.195 17 K C 1.700 178.263 176.600 -0.061 0.000 1.042 17 K CA 0.993 56.994 56.287 -0.475 0.000 0.940 17 K CB -1.017 31.241 32.500 -0.403 0.000 0.776 17 K HN 0.608 nan 8.250 nan 0.000 0.487 18 G N -0.083 108.741 108.800 0.041 0.000 2.509 18 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.218 18 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.218 18 G C 0.151 175.110 174.900 0.098 0.000 1.124 18 G CA 0.573 45.798 45.100 0.208 0.000 0.776 18 G HN 0.449 nan 8.290 nan 0.000 0.547 19 Q N -2.066 117.678 119.800 -0.092 0.000 2.630 19 Q HA 0.425 4.762 4.340 -0.005 0.000 0.295 19 Q C -2.510 173.410 176.000 -0.133 0.000 0.944 19 Q CA -1.416 54.276 55.803 -0.185 0.000 0.766 19 Q CB 1.115 29.452 28.738 -0.669 0.000 1.471 19 Q HN -0.078 nan 8.270 nan 0.000 0.416 20 P HA -0.068 nan 4.420 nan 0.000 0.226 20 P C -0.587 176.670 177.300 -0.071 0.000 1.153 20 P CA 0.707 63.769 63.100 -0.063 0.000 0.777 20 P CB 0.391 32.073 31.700 -0.030 0.000 0.794 21 R N 0.909 121.353 120.500 -0.093 0.000 2.233 21 R HA 0.472 4.808 4.340 -0.005 0.000 0.334 21 R C 0.861 177.113 176.300 -0.081 0.000 1.037 21 R CA -0.468 55.587 56.100 -0.074 0.000 0.920 21 R CB 0.891 31.150 30.300 -0.067 0.000 1.137 21 R HN 0.016 nan 8.270 nan 0.000 0.492 22 G N 0.286 109.044 108.800 -0.069 0.000 2.614 22 G HA2 0.355 4.311 3.960 -0.005 0.000 0.239 22 G HA3 0.355 4.311 3.960 -0.005 0.000 0.239 22 G C 0.823 175.692 174.900 -0.052 0.000 1.240 22 G CA 0.490 45.548 45.100 -0.070 0.000 0.842 22 G HN 0.690 nan 8.290 nan 0.000 0.584 23 G N -1.157 107.615 108.800 -0.047 0.000 2.905 23 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.196 23 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.196 23 G C 1.411 176.300 174.900 -0.019 0.000 1.044 23 G CA 0.722 45.805 45.100 -0.027 0.000 0.778 23 G HN 1.725 nan 8.290 nan 0.000 0.474 24 V N 1.180 121.077 119.914 -0.028 0.000 2.867 24 V HA 0.014 4.130 4.120 -0.005 0.000 0.260 24 V C 2.342 178.445 176.094 0.016 0.000 1.099 24 V CA 2.453 64.748 62.300 -0.008 0.000 1.122 24 V CB -0.470 31.344 31.823 -0.016 0.000 0.708 24 V HN 0.653 nan 8.190 nan 0.000 0.490 25 E N 1.579 121.784 120.200 0.009 0.000 2.478 25 E HA -0.169 4.178 4.350 -0.005 0.000 0.198 25 E C 1.577 178.210 176.600 0.055 0.000 1.046 25 E CA 0.823 57.255 56.400 0.053 0.000 0.870 25 E CB -0.314 29.414 29.700 0.046 0.000 0.818 25 E HN 0.670 nan 8.360 nan 0.000 0.527 26 K N 0.631 121.049 120.400 0.030 0.000 2.404 26 K HA 0.139 4.456 4.320 -0.005 0.000 0.194 26 K C 1.757 178.373 176.600 0.027 0.000 1.023 26 K CA 0.368 56.670 56.287 0.025 0.000 1.094 26 K CB 0.333 32.840 32.500 0.012 0.000 0.841 26 K HN 0.232 nan 8.250 nan 0.000 0.523 27 G N 2.746 111.567 108.800 0.034 0.000 2.484 27 G HA2 -0.170 3.786 3.960 -0.005 0.000 0.215 27 G HA3 -0.170 3.786 3.960 -0.005 0.000 0.215 27 G C -1.124 173.796 174.900 0.033 0.000 1.219 27 G CA 0.470 45.589 45.100 0.031 0.000 0.791 27 G HN 0.142 nan 8.290 nan 0.000 0.550 28 P HA -0.218 nan 4.420 nan 0.000 0.214 28 P C 2.261 179.577 177.300 0.027 0.000 1.172 28 P CA 2.541 65.665 63.100 0.041 0.000 0.925 28 P CB -0.284 31.451 31.700 0.059 0.000 0.793 29 A N -0.901 121.935 122.820 0.027 0.000 2.042 29 A HA -0.207 4.110 4.320 -0.005 0.000 0.222 29 A C 2.227 179.818 177.584 0.012 0.000 1.167 29 A CA 2.332 54.379 52.037 0.017 0.000 0.649 29 A CB -1.525 17.485 19.000 0.017 0.000 0.809 29 A HN 0.262 nan 8.150 nan 0.000 0.457 30 A N -0.586 122.243 122.820 0.014 0.000 1.878 30 A HA 0.203 4.520 4.320 -0.005 0.000 0.213 30 A C 2.119 179.708 177.584 0.008 0.000 1.192 30 A CA 1.015 53.057 52.037 0.010 0.000 0.619 30 A CB -0.470 18.536 19.000 0.010 0.000 0.837 30 A HN 0.418 nan 8.150 nan 0.000 0.446 31 L N -0.689 120.539 121.223 0.010 0.000 1.994 31 L HA -0.195 4.141 4.340 -0.005 0.000 0.208 31 L C 2.885 179.757 176.870 0.004 0.000 1.071 31 L CA 1.483 56.327 54.840 0.006 0.000 0.745 31 L CB -0.570 41.493 42.059 0.007 0.000 0.892 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 R N 0.112 120.614 120.500 0.005 0.000 2.105 32 R HA -0.203 4.134 4.340 -0.005 0.000 0.239 32 R C 2.308 178.607 176.300 -0.000 0.000 1.135 32 R CA 1.283 57.383 56.100 0.000 0.000 0.967 32 R CB -0.303 29.998 30.300 0.001 0.000 0.861 32 R HN 0.143 nan 8.270 nan 0.000 0.442 33 K N 1.131 121.532 120.400 0.002 0.000 2.032 33 K HA -0.090 4.226 4.320 -0.005 0.000 0.209 33 K C 1.815 178.415 176.600 0.000 0.000 1.048 33 K CA 1.773 58.060 56.287 0.000 0.000 0.927 33 K CB -0.449 32.052 32.500 0.001 0.000 0.712 33 K HN 0.145 nan 8.250 nan 0.000 0.441 34 A N -0.779 122.041 122.820 0.001 0.000 2.125 34 A HA 0.097 4.414 4.320 -0.005 0.000 0.219 34 A C 1.375 178.959 177.584 0.001 0.000 1.156 34 A CA 1.474 53.511 52.037 0.001 0.000 0.671 34 A CB -0.692 18.309 19.000 0.002 0.000 0.794 34 A HN 0.634 nan 8.150 nan 0.000 0.459 35 G N -2.154 106.646 108.800 -0.001 0.000 2.151 35 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.156 35 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.156 35 G C 0.544 175.441 174.900 -0.004 0.000 1.017 35 G CA 0.437 45.536 45.100 -0.002 0.000 0.686 35 G HN 0.822 nan 8.290 nan 0.000 0.503 36 L N 0.762 121.981 121.223 -0.006 0.000 1.970 36 L HA 0.021 4.358 4.340 -0.005 0.000 0.212 36 L C 2.811 179.669 176.870 -0.021 0.000 1.071 36 L CA 3.018 57.852 54.840 -0.011 0.000 0.751 36 L CB -0.794 41.258 42.059 -0.010 0.000 0.889 36 L HN 0.341 nan 8.230 nan 0.000 0.432 37 V N -0.236 119.665 119.914 -0.023 0.000 2.332 37 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 37 V C 2.557 178.635 176.094 -0.027 0.000 1.055 37 V CA 2.020 64.301 62.300 -0.031 0.000 1.038 37 V CB -0.856 30.952 31.823 -0.025 0.000 0.651 37 V HN 0.459 nan 8.190 nan 0.000 0.450 38 E N -0.081 120.109 120.200 -0.016 0.000 2.158 38 E HA -0.090 4.257 4.350 -0.005 0.000 0.191 38 E C 2.187 178.783 176.600 -0.007 0.000 0.982 38 E CA 0.689 57.082 56.400 -0.010 0.000 0.823 38 E CB -0.243 29.454 29.700 -0.006 0.000 0.766 38 E HN 0.540 nan 8.360 nan 0.000 0.468 39 K N 0.078 120.474 120.400 -0.007 0.000 2.155 39 K HA 0.019 4.336 4.320 -0.005 0.000 0.203 39 K C 1.945 178.543 176.600 -0.003 0.000 1.052 39 K CA 0.592 56.878 56.287 -0.001 0.000 0.948 39 K CB -0.005 32.496 32.500 0.002 0.000 0.728 39 K HN 0.129 nan 8.250 nan 0.000 0.448 40 L N 0.955 122.167 121.223 -0.020 0.000 2.109 40 L HA -0.133 4.203 4.340 -0.005 0.000 0.207 40 L C 1.966 178.824 176.870 -0.019 0.000 1.086 40 L CA 1.149 55.967 54.840 -0.038 0.000 0.760 40 L CB -0.118 41.878 42.059 -0.104 0.000 0.910 40 L HN 0.108 nan 8.230 nan 0.000 0.437 41 K N -0.022 120.370 120.400 -0.014 0.000 2.442 41 K HA -0.162 4.154 4.320 -0.005 0.000 0.198 41 K C 1.529 178.141 176.600 0.020 0.000 1.044 41 K CA 0.804 57.092 56.287 0.002 0.000 0.948 41 K CB 0.033 32.531 32.500 -0.003 0.000 0.762 41 K HN 0.419 nan 8.250 nan 0.000 0.472 42 E N 0.510 120.722 120.200 0.020 0.000 2.427 42 E HA -0.059 4.287 4.350 -0.005 0.000 0.196 42 E C 0.780 177.405 176.600 0.042 0.000 1.028 42 E CA 0.537 56.954 56.400 0.028 0.000 0.864 42 E CB 0.196 29.910 29.700 0.023 0.000 0.813 42 E HN 0.348 nan 8.360 nan 0.000 0.514 43 T N -1.025 113.566 114.554 0.061 0.000 2.810 43 T HA 0.044 4.391 4.350 -0.005 0.000 0.277 43 T C 1.129 175.898 174.700 0.116 0.000 0.973 43 T CA -0.582 61.580 62.100 0.102 0.000 0.949 43 T CB 1.091 70.062 68.868 0.171 0.000 1.075 43 T HN 0.120 nan 8.240 nan 0.000 0.537 44 E N -0.936 119.336 120.200 0.121 0.000 2.515 44 E HA -0.045 4.302 4.350 -0.005 0.000 0.201 44 E C -0.522 176.058 176.600 -0.033 0.000 1.071 44 E CA 0.361 56.770 56.400 0.015 0.000 0.880 44 E CB -0.410 29.254 29.700 -0.059 0.000 0.828 44 E HN 0.658 nan 8.360 nan 0.000 0.540 45 Y N 0.827 121.136 120.300 0.014 0.000 2.458 45 Y HA 0.294 4.840 4.550 -0.006 0.000 0.322 45 Y C 0.687 176.568 175.900 -0.031 0.000 1.259 45 Y CA -1.232 56.864 58.100 -0.007 0.000 1.302 45 Y CB 0.747 39.183 38.460 -0.041 0.000 1.314 45 Y HN -0.123 nan 8.280 nan 0.000 0.509 46 N N 0.510 119.306 118.700 0.161 0.000 2.426 46 N HA 0.368 5.104 4.740 -0.005 0.000 0.275 46 N C -1.702 173.828 175.510 0.032 0.000 1.019 46 N CA -0.091 52.999 53.050 0.067 0.000 0.941 46 N CB 1.520 40.037 38.487 0.049 0.000 1.123 46 N HN 0.256 nan 8.380 nan 0.000 0.486 47 V N 3.612 123.525 119.914 -0.002 0.000 2.409 47 V HA 0.414 4.531 4.120 -0.005 0.000 0.291 47 V C 0.275 176.351 176.094 -0.030 0.000 1.020 47 V CA -0.759 61.517 62.300 -0.041 0.000 0.848 47 V CB 1.706 33.490 31.823 -0.066 0.000 0.990 47 V HN 0.485 nan 8.190 nan 0.000 0.430 48 R N 2.877 123.359 120.500 -0.030 0.000 2.360 48 R HA 0.364 4.701 4.340 -0.005 0.000 0.318 48 R C -1.274 175.019 176.300 -0.011 0.000 0.950 48 R CA -0.587 55.504 56.100 -0.016 0.000 0.837 48 R CB 1.389 31.688 30.300 -0.000 0.000 1.165 48 R HN 0.766 nan 8.270 nan 0.000 0.458 49 D N 2.140 122.530 120.400 -0.016 0.000 2.295 49 D HA 0.008 4.645 4.640 -0.005 0.000 0.248 49 D C 0.741 177.045 176.300 0.005 0.000 1.154 49 D CA 0.032 54.030 54.000 -0.004 0.000 0.857 49 D CB 0.857 41.646 40.800 -0.019 0.000 1.117 49 D HN 0.611 nan 8.370 nan 0.000 0.468 50 H N 3.657 122.705 119.070 -0.036 0.000 2.524 50 H HA 0.100 4.654 4.556 -0.004 0.000 0.282 50 H C 0.850 176.154 175.328 -0.040 0.000 1.016 50 H CA 1.324 57.351 56.048 -0.036 0.000 1.270 50 H CB 0.282 30.023 29.762 -0.034 0.000 1.394 50 H HN 0.692 nan 8.280 nan 0.000 0.568 51 G N 0.769 109.568 108.800 -0.003 0.000 2.685 51 G HA2 -0.200 3.756 3.960 -0.005 0.000 0.387 51 G HA3 -0.200 3.756 3.960 -0.005 0.000 0.387 51 G C -1.319 173.606 174.900 0.040 0.000 1.324 51 G CA -0.180 44.902 45.100 -0.030 0.000 0.878 51 G HN 0.359 nan 8.290 nan 0.000 0.527 52 D N 0.713 121.112 120.400 -0.001 0.000 2.232 52 D HA 0.471 5.108 4.640 -0.005 0.000 0.242 52 D C 1.071 177.316 176.300 -0.092 0.000 1.093 52 D CA -0.187 53.804 54.000 -0.014 0.000 0.845 52 D CB 1.246 42.040 40.800 -0.009 0.000 1.124 52 D HN 0.496 nan 8.370 nan 0.000 0.467 53 L N 1.296 122.412 121.223 -0.179 0.000 2.485 53 L HA 0.200 4.537 4.340 -0.005 0.000 0.275 53 L C 0.840 177.343 176.870 -0.612 0.000 1.207 53 L CA -0.237 54.365 54.840 -0.397 0.000 0.855 53 L CB 0.299 41.999 42.059 -0.598 0.000 1.114 53 L HN 0.310 nan 8.230 nan 0.000 0.485 54 A N 3.843 126.390 122.820 -0.455 0.000 2.260 54 A HA 0.570 4.887 4.320 -0.005 0.000 0.312 54 A C -0.758 176.620 177.584 -0.344 0.000 1.321 54 A CA -0.412 51.434 52.037 -0.320 0.000 0.928 54 A CB -0.224 18.691 19.000 -0.142 0.000 1.158 54 A HN 0.452 nan 8.150 nan 0.000 0.542 55 F N 3.366 123.353 119.950 0.061 0.000 2.375 55 F HA 0.330 4.855 4.527 -0.003 0.000 0.362 55 F C 0.858 176.701 175.800 0.071 0.000 1.129 55 F CA -0.751 57.293 58.000 0.073 0.000 1.154 55 F CB 0.806 39.917 39.000 0.184 0.000 1.205 55 F HN 0.459 nan 8.300 nan 0.000 0.513 56 V N 0.320 120.345 119.914 0.184 0.000 2.599 56 V HA 0.106 4.223 4.120 -0.005 0.000 0.300 56 V C 0.265 176.443 176.094 0.140 0.000 1.034 56 V CA -0.529 61.842 62.300 0.118 0.000 1.115 56 V CB 0.578 32.439 31.823 0.062 0.000 0.934 56 V HN 0.551 nan 8.190 nan 0.000 0.485 57 D N 3.238 123.706 120.400 0.113 0.000 2.264 57 D HA 0.359 4.995 4.640 -0.005 0.000 0.250 57 D C -0.412 175.934 176.300 0.076 0.000 1.113 57 D CA -0.125 53.938 54.000 0.106 0.000 0.871 57 D CB 1.966 42.817 40.800 0.085 0.000 1.167 57 D HN 0.568 nan 8.370 nan 0.000 0.447 58 V N 6.477 126.436 119.914 0.076 0.000 2.408 58 V HA 0.212 4.329 4.120 -0.005 0.000 0.267 58 V C -1.715 174.411 176.094 0.054 0.000 1.047 58 V CA -1.206 61.129 62.300 0.058 0.000 0.937 58 V CB 0.973 32.829 31.823 0.055 0.000 0.999 58 V HN 0.450 nan 8.190 nan 0.000 0.472 59 P HA 0.223 nan 4.420 nan 0.000 0.280 59 P C 0.024 177.350 177.300 0.043 0.000 1.244 59 P CA -0.192 62.933 63.100 0.041 0.000 0.784 59 P CB 0.548 32.269 31.700 0.034 0.000 0.913 60 N N 0.698 119.424 118.700 0.044 0.000 2.783 60 N HA -0.171 4.566 4.740 -0.005 0.000 0.247 60 N C -0.576 174.969 175.510 0.059 0.000 1.089 60 N CA 0.573 53.651 53.050 0.047 0.000 0.690 60 N CB -1.865 36.648 38.487 0.043 0.000 0.991 60 N HN 0.443 nan 8.380 nan 0.000 0.552 61 D N 0.266 120.705 120.400 0.065 0.000 2.541 61 D HA 0.127 4.764 4.640 -0.005 0.000 0.231 61 D C -0.493 175.861 176.300 0.091 0.000 1.163 61 D CA 0.262 54.311 54.000 0.081 0.000 1.077 61 D CB -0.219 40.632 40.800 0.085 0.000 1.110 61 D HN 0.257 nan 8.370 nan 0.000 0.499 62 S N 3.135 118.893 115.700 0.095 0.000 2.564 62 S HA 0.238 4.705 4.470 -0.005 0.000 0.278 62 S C -2.146 172.536 174.600 0.137 0.000 1.333 62 S CA -1.076 57.184 58.200 0.100 0.000 1.048 62 S CB 0.928 64.184 63.200 0.094 0.000 0.900 62 S HN 0.366 nan 8.310 nan 0.000 0.505 63 P HA 0.117 nan 4.420 nan 0.000 0.268 63 P C -0.752 176.673 177.300 0.208 0.000 1.204 63 P CA -0.205 62.989 63.100 0.157 0.000 0.768 63 P CB 0.197 31.958 31.700 0.102 0.000 0.842 64 F N 4.676 124.686 119.950 0.101 0.000 2.404 64 F HA 0.143 4.667 4.527 -0.005 0.000 0.359 64 F C 1.403 177.254 175.800 0.084 0.000 1.134 64 F CA 0.360 58.421 58.000 0.103 0.000 1.160 64 F CB -0.323 38.761 39.000 0.141 0.000 1.186 64 F HN 0.541 nan 8.300 nan 0.000 0.526 65 Q N 2.778 122.421 119.800 -0.262 0.000 2.210 65 Q HA -0.375 3.962 4.340 -0.005 0.000 0.400 65 Q C 1.301 177.268 176.000 -0.055 0.000 0.660 65 Q CA 2.591 58.262 55.803 -0.220 0.000 0.981 65 Q CB -1.318 27.209 28.738 -0.351 0.000 2.203 65 Q HN 0.744 nan 8.270 nan 0.000 0.888 66 I N 0.341 120.900 120.570 -0.017 0.000 3.081 66 I HA 0.022 4.189 4.170 -0.005 0.000 0.274 66 I C 0.523 176.687 176.117 0.078 0.000 1.178 66 I CA 0.116 61.431 61.300 0.027 0.000 1.460 66 I CB 0.662 38.671 38.000 0.016 0.000 1.137 66 I HN 0.080 nan 8.210 nan 0.000 0.443 67 V N 3.405 123.398 119.914 0.132 0.000 2.599 67 V HA -0.068 4.049 4.120 -0.005 0.000 0.300 67 V C 0.209 176.412 176.094 0.181 0.000 1.034 67 V CA 0.307 62.714 62.300 0.178 0.000 1.115 67 V CB -0.182 31.801 31.823 0.266 0.000 0.934 67 V HN 0.244 nan 8.190 nan 0.000 0.485 68 K N 4.050 124.542 120.400 0.154 0.000 2.123 68 K HA 0.413 4.730 4.320 -0.005 0.000 0.259 68 K C 0.258 176.955 176.600 0.162 0.000 0.960 68 K CA -0.831 55.538 56.287 0.138 0.000 0.872 68 K CB 0.668 33.227 32.500 0.099 0.000 1.079 68 K HN 0.651 nan 8.250 nan 0.000 0.440 69 N N 1.387 120.177 118.700 0.150 0.000 2.714 69 N HA -0.122 4.614 4.740 -0.005 0.000 0.253 69 N C -1.955 173.684 175.510 0.215 0.000 1.024 69 N CA 0.327 53.473 53.050 0.161 0.000 0.726 69 N CB -0.811 37.762 38.487 0.144 0.000 0.908 69 N HN 0.555 nan 8.380 nan 0.000 0.542 70 P HA -0.131 nan 4.420 nan 0.000 0.216 70 P C 1.200 178.600 177.300 0.166 0.000 1.153 70 P CA 1.149 64.441 63.100 0.319 0.000 0.844 70 P CB 0.209 32.103 31.700 0.322 0.000 0.787 71 R N -0.205 120.353 120.500 0.097 0.000 2.119 71 R HA 0.059 4.395 4.340 -0.005 0.000 0.222 71 R C 2.601 178.897 176.300 -0.006 0.000 1.088 71 R CA 1.088 57.195 56.100 0.012 0.000 0.984 71 R CB -0.672 29.653 30.300 0.042 0.000 0.884 71 R HN 0.177 nan 8.270 nan 0.000 0.447 72 S N 0.662 116.405 115.700 0.071 0.000 2.345 72 S HA -0.087 4.380 4.470 -0.005 0.000 0.220 72 S C 2.151 176.800 174.600 0.082 0.000 1.031 72 S CA 1.123 59.397 58.200 0.122 0.000 0.996 72 S CB -0.185 63.138 63.200 0.205 0.000 0.882 72 S HN 0.035 nan 8.310 nan 0.000 0.445 73 V N 1.831 121.835 119.914 0.150 0.000 2.332 73 V HA -0.159 3.957 4.120 -0.005 0.000 0.248 73 V C 2.589 178.519 176.094 -0.274 0.000 1.055 73 V CA 1.995 64.313 62.300 0.029 0.000 1.038 73 V CB -1.460 30.541 31.823 0.297 0.000 0.651 73 V HN 0.603 nan 8.190 nan 0.000 0.450 74 G N -0.337 108.168 108.800 -0.492 0.000 2.418 74 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.217 74 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.217 74 G C 1.599 176.298 174.900 -0.336 0.000 1.158 74 G CA 1.205 45.762 45.100 -0.904 0.000 0.771 74 G HN 0.457 nan 8.290 nan 0.000 0.545 75 K N 1.230 121.481 120.400 -0.249 0.000 2.025 75 K HA 0.173 4.490 4.320 -0.005 0.000 0.207 75 K C 2.717 179.174 176.600 -0.237 0.000 1.049 75 K CA 1.557 57.722 56.287 -0.203 0.000 0.933 75 K CB -0.899 31.544 32.500 -0.095 0.000 0.714 75 K HN 0.165 nan 8.250 nan 0.000 0.438 76 A N 1.553 124.202 122.820 -0.285 0.000 1.849 76 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 76 A C 2.005 179.407 177.584 -0.304 0.000 1.202 76 A CA 2.204 54.035 52.037 -0.343 0.000 0.629 76 A CB -1.137 17.150 19.000 -1.188 0.000 0.834 76 A HN 0.529 nan 8.150 nan 0.000 0.447 77 N N -0.338 118.138 118.700 -0.373 0.000 2.133 77 N HA -0.240 4.497 4.740 -0.005 0.000 0.193 77 N C 1.743 177.036 175.510 -0.362 0.000 1.012 77 N CA 1.774 54.721 53.050 -0.172 0.000 0.871 77 N CB -0.381 38.175 38.487 0.115 0.000 1.011 77 N HN 0.819 nan 8.380 nan 0.000 0.435 78 E N 0.906 120.670 120.200 -0.726 0.000 2.204 78 E HA -0.182 4.164 4.350 -0.005 0.000 0.194 78 E C 1.846 178.054 176.600 -0.653 0.000 0.989 78 E CA 0.705 56.290 56.400 -1.357 0.000 0.824 78 E CB 0.049 28.854 29.700 -1.492 0.000 0.756 78 E HN 0.400 nan 8.360 nan 0.000 0.477 79 Q N -0.122 119.468 119.800 -0.351 0.000 2.331 79 Q HA -0.070 4.267 4.340 -0.005 0.000 0.203 79 Q C 2.010 177.941 176.000 -0.116 0.000 0.944 79 Q CA 0.249 55.945 55.803 -0.179 0.000 0.892 79 Q CB 0.178 28.884 28.738 -0.053 0.000 0.983 79 Q HN 0.304 nan 8.270 nan 0.000 0.482 80 L N 0.484 121.654 121.223 -0.089 0.000 2.034 80 L HA 0.103 4.440 4.340 -0.005 0.000 0.203 80 L C 2.203 179.034 176.870 -0.064 0.000 1.074 80 L CA 2.092 56.918 54.840 -0.024 0.000 0.748 80 L CB -0.899 41.176 42.059 0.027 0.000 0.905 80 L HN 0.197 nan 8.230 nan 0.000 0.439 81 A N -0.653 122.110 122.820 -0.094 0.000 2.131 81 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 81 A C 2.304 179.844 177.584 -0.073 0.000 1.158 81 A CA 1.681 53.694 52.037 -0.040 0.000 0.665 81 A CB -0.977 18.027 19.000 0.008 0.000 0.795 81 A HN 0.575 nan 8.150 nan 0.000 0.460 82 A N -0.934 121.803 122.820 -0.138 0.000 1.975 82 A HA 0.193 4.510 4.320 -0.005 0.000 0.215 82 A C 2.117 179.646 177.584 -0.091 0.000 1.170 82 A CA 1.344 53.313 52.037 -0.114 0.000 0.656 82 A CB -0.436 18.478 19.000 -0.144 0.000 0.821 82 A HN 0.322 nan 8.150 nan 0.000 0.449 83 V N -0.556 119.290 119.914 -0.113 0.000 2.346 83 V HA -0.155 3.962 4.120 -0.005 0.000 0.244 83 V C 2.542 178.555 176.094 -0.134 0.000 1.037 83 V CA 1.675 63.878 62.300 -0.162 0.000 1.029 83 V CB -0.717 30.959 31.823 -0.245 0.000 0.663 83 V HN 0.319 nan 8.190 nan 0.000 0.454 84 V N 0.772 120.635 119.914 -0.085 0.000 2.255 84 V HA -0.314 3.803 4.120 -0.005 0.000 0.247 84 V C 2.804 178.883 176.094 -0.024 0.000 1.051 84 V CA 2.278 64.551 62.300 -0.046 0.000 1.018 84 V CB -1.288 30.537 31.823 0.003 0.000 0.641 84 V HN 0.557 nan 8.190 nan 0.000 0.445 85 A N -0.089 122.729 122.820 -0.005 0.000 2.032 85 A HA -0.316 4.001 4.320 -0.005 0.000 0.221 85 A C 2.157 179.736 177.584 -0.009 0.000 1.165 85 A CA 2.263 54.304 52.037 0.007 0.000 0.645 85 A CB -0.575 18.431 19.000 0.011 0.000 0.807 85 A HN 0.658 nan 8.150 nan 0.000 0.453 86 E N -0.016 120.169 120.200 -0.026 0.000 2.204 86 E HA -0.131 4.216 4.350 -0.005 0.000 0.194 86 E C 1.940 178.535 176.600 -0.008 0.000 0.989 86 E CA 2.039 58.426 56.400 -0.020 0.000 0.824 86 E CB -0.321 29.359 29.700 -0.033 0.000 0.756 86 E HN 0.699 nan 8.360 nan 0.000 0.477 87 T N -2.702 111.844 114.554 -0.014 0.000 3.033 87 T HA 0.030 4.377 4.350 -0.005 0.000 0.248 87 T C 1.739 176.452 174.700 0.022 0.000 1.040 87 T CA 0.100 62.202 62.100 0.003 0.000 1.133 87 T CB -0.174 68.687 68.868 -0.012 0.000 0.895 87 T HN 0.008 nan 8.240 nan 0.000 0.465 88 Q N 0.993 120.807 119.800 0.023 0.000 2.291 88 Q HA -0.001 4.336 4.340 -0.005 0.000 0.205 88 Q C 2.220 178.236 176.000 0.027 0.000 0.970 88 Q CA 0.946 56.786 55.803 0.062 0.000 0.876 88 Q CB -0.201 28.589 28.738 0.086 0.000 0.935 88 Q HN 0.609 nan 8.270 nan 0.000 0.455 89 K N 0.913 121.316 120.400 0.004 0.000 2.097 89 K HA -0.066 4.250 4.320 -0.005 0.000 0.205 89 K C 0.909 177.514 176.600 0.009 0.000 1.050 89 K CA 0.795 57.076 56.287 -0.010 0.000 0.938 89 K CB 0.209 32.703 32.500 -0.009 0.000 0.718 89 K HN 0.132 nan 8.250 nan 0.000 0.442 90 N N 0.660 119.373 118.700 0.022 0.000 2.362 90 N HA 0.025 4.762 4.740 -0.005 0.000 0.204 90 N C -0.125 175.413 175.510 0.046 0.000 1.166 90 N CA 0.814 53.882 53.050 0.029 0.000 0.831 90 N CB 0.752 39.255 38.487 0.027 0.000 1.008 90 N HN 0.364 nan 8.380 nan 0.000 0.472 91 G N 1.939 110.778 108.800 0.065 0.000 2.374 91 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.289 91 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.289 91 G C -0.091 174.868 174.900 0.098 0.000 1.004 91 G CA 0.682 45.842 45.100 0.100 0.000 1.292 91 G HN 0.448 nan 8.290 nan 0.000 0.502 92 T N -1.525 113.089 114.554 0.099 0.000 3.032 92 T HA 0.633 4.979 4.350 -0.005 0.000 0.312 92 T C 0.196 174.941 174.700 0.075 0.000 1.078 92 T CA -0.992 61.156 62.100 0.081 0.000 1.028 92 T CB 1.533 70.430 68.868 0.048 0.000 1.091 92 T HN 0.698 nan 8.240 nan 0.000 0.457 93 I N 3.705 124.322 120.570 0.078 0.000 2.683 93 I HA 0.175 4.341 4.170 -0.005 0.000 0.286 93 I C 1.002 177.120 176.117 0.001 0.000 1.175 93 I CA -0.019 61.321 61.300 0.067 0.000 1.429 93 I CB 0.713 38.780 38.000 0.111 0.000 1.371 93 I HN 0.889 nan 8.210 nan 0.000 0.569 94 S N 6.202 121.892 115.700 -0.017 0.000 2.420 94 S HA 0.505 4.972 4.470 -0.005 0.000 0.313 94 S C -0.572 174.020 174.600 -0.014 0.000 1.079 94 S CA -0.846 57.332 58.200 -0.038 0.000 1.104 94 S CB 1.060 64.219 63.200 -0.067 0.000 0.969 94 S HN 0.319 nan 8.310 nan 0.000 0.471 95 V N 4.390 124.295 119.914 -0.014 0.000 2.333 95 V HA 0.373 4.490 4.120 -0.005 0.000 0.274 95 V C -0.113 175.990 176.094 0.014 0.000 1.028 95 V CA -0.718 61.591 62.300 0.016 0.000 0.851 95 V CB 1.075 32.892 31.823 -0.010 0.000 1.000 95 V HN 0.806 nan 8.190 nan 0.000 0.456 96 V N 6.835 126.770 119.914 0.035 0.000 2.394 96 V HA 0.436 4.553 4.120 -0.005 0.000 0.282 96 V C -0.058 176.069 176.094 0.055 0.000 1.031 96 V CA -0.472 61.859 62.300 0.052 0.000 0.881 96 V CB 1.671 33.544 31.823 0.083 0.000 0.982 96 V HN 0.658 nan 8.190 nan 0.000 0.451 97 L N 5.201 126.458 121.223 0.058 0.000 2.262 97 L HA 0.708 5.045 4.340 -0.005 0.000 0.288 97 L C 0.737 177.659 176.870 0.086 0.000 1.035 97 L CA -0.082 54.791 54.840 0.055 0.000 0.820 97 L CB 1.194 43.278 42.059 0.042 0.000 1.204 97 L HN 0.755 nan 8.230 nan 0.000 0.424 98 G N 1.423 110.273 108.800 0.083 0.000 2.489 98 G HA2 0.577 4.534 3.960 -0.005 0.000 0.327 98 G HA3 0.577 4.534 3.960 -0.005 0.000 0.327 98 G C 0.271 175.228 174.900 0.094 0.000 1.189 98 G CA -0.254 44.914 45.100 0.114 0.000 0.962 98 G HN 0.753 nan 8.290 nan 0.000 0.486 99 G N 0.237 109.105 108.800 0.113 0.000 4.589 99 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.941 99 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.941 99 G C 0.454 175.412 174.900 0.098 0.000 1.399 99 G CA 0.784 45.948 45.100 0.107 0.000 0.956 99 G HN 1.277 nan 8.290 nan 0.000 0.648 100 D N -2.486 117.978 120.400 0.107 0.000 2.383 100 D HA -0.068 4.569 4.640 -0.005 0.000 0.233 100 D C 1.130 177.565 176.300 0.224 0.000 1.233 100 D CA 0.897 54.979 54.000 0.136 0.000 0.881 100 D CB 0.181 41.059 40.800 0.130 0.000 1.212 100 D HN 0.574 nan 8.370 nan 0.000 0.467 101 H N -0.940 118.239 119.070 0.183 0.000 2.495 101 H HA -0.079 4.474 4.556 -0.006 0.000 0.287 101 H C 1.981 177.416 175.328 0.178 0.000 1.033 101 H CA 0.591 56.735 56.048 0.159 0.000 1.307 101 H CB 0.257 30.121 29.762 0.170 0.000 1.401 101 H HN 0.544 nan 8.280 nan 0.000 0.555 102 S N 0.104 115.998 115.700 0.324 0.000 2.462 102 S HA -0.185 4.281 4.470 -0.005 0.000 0.243 102 S C 1.833 176.521 174.600 0.146 0.000 1.003 102 S CA 0.884 59.208 58.200 0.207 0.000 0.970 102 S CB -0.204 63.133 63.200 0.228 0.000 0.762 102 S HN 0.349 nan 8.310 nan 0.000 0.510 103 M N 1.112 120.806 119.600 0.157 0.000 2.619 103 M HA 0.274 4.751 4.480 -0.005 0.000 0.251 103 M C 2.324 178.711 176.300 0.146 0.000 1.106 103 M CA 0.638 55.986 55.300 0.080 0.000 1.086 103 M CB -1.652 30.991 32.600 0.072 0.000 1.465 103 M HN 0.574 nan 8.290 nan 0.000 0.506 104 A N 0.857 123.798 122.820 0.202 0.000 1.933 104 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 104 A C 2.117 179.818 177.584 0.195 0.000 1.175 104 A CA 1.107 53.270 52.037 0.211 0.000 0.628 104 A CB -0.692 18.414 19.000 0.176 0.000 0.814 104 A HN 0.484 nan 8.150 nan 0.000 0.444 105 I N -0.408 120.275 120.570 0.188 0.000 2.423 105 I HA -0.207 3.959 4.170 -0.005 0.000 0.254 105 I C 2.428 178.727 176.117 0.304 0.000 1.151 105 I CA 1.090 62.516 61.300 0.209 0.000 1.421 105 I CB -0.533 37.571 38.000 0.173 0.000 1.079 105 I HN 0.412 nan 8.210 nan 0.000 0.431 106 G N -0.508 108.434 108.800 0.237 0.000 2.437 106 G HA2 -0.164 3.792 3.960 -0.005 0.000 0.212 106 G HA3 -0.164 3.792 3.960 -0.005 0.000 0.212 106 G C 1.680 176.680 174.900 0.167 0.000 1.174 106 G CA 0.646 45.869 45.100 0.206 0.000 0.811 106 G HN 0.306 nan 8.290 nan 0.000 0.537 107 S N 0.348 116.143 115.700 0.158 0.000 2.353 107 S HA -0.084 4.383 4.470 -0.005 0.000 0.222 107 S C 2.335 176.997 174.600 0.103 0.000 1.035 107 S CA 1.338 59.642 58.200 0.173 0.000 1.025 107 S CB -0.276 63.078 63.200 0.257 0.000 0.902 107 S HN 0.315 nan 8.310 nan 0.000 0.440 108 I N 0.524 121.099 120.570 0.008 0.000 2.876 108 I HA 0.012 4.179 4.170 -0.005 0.000 0.264 108 I C 2.261 178.411 176.117 0.055 0.000 1.204 108 I CA 0.426 61.641 61.300 -0.143 0.000 1.485 108 I CB -0.148 37.767 38.000 -0.142 0.000 1.103 108 I HN 0.220 nan 8.210 nan 0.000 0.446 109 S N 0.747 116.534 115.700 0.146 0.000 2.436 109 S HA -0.018 4.448 4.470 -0.005 0.000 0.228 109 S C 2.093 176.814 174.600 0.202 0.000 1.014 109 S CA 1.148 59.465 58.200 0.196 0.000 0.950 109 S CB -0.217 63.178 63.200 0.325 0.000 0.784 109 S HN 0.609 nan 8.310 nan 0.000 0.504 110 G N -0.033 108.878 108.800 0.184 0.000 2.430 110 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.216 110 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.216 110 G C 1.066 176.072 174.900 0.177 0.000 1.146 110 G CA 0.423 45.609 45.100 0.143 0.000 0.793 110 G HN 0.587 nan 8.290 nan 0.000 0.537 111 H N 0.450 119.573 119.070 0.089 0.000 2.293 111 H HA 0.031 4.584 4.556 -0.005 0.000 0.300 111 H C 2.875 178.273 175.328 0.117 0.000 1.082 111 H CA 0.913 57.037 56.048 0.128 0.000 1.308 111 H CB 0.140 29.978 29.762 0.127 0.000 1.375 111 H HN 0.330 nan 8.280 nan 0.000 0.495 112 A N 1.059 123.998 122.820 0.197 0.000 2.024 112 A HA -0.200 4.117 4.320 -0.005 0.000 0.220 112 A C 2.291 179.927 177.584 0.087 0.000 1.164 112 A CA 1.448 53.540 52.037 0.092 0.000 0.643 112 A CB -0.459 18.578 19.000 0.061 0.000 0.806 112 A HN 0.472 nan 8.150 nan 0.000 0.451 113 R N -0.998 119.562 120.500 0.099 0.000 2.152 113 R HA -0.062 4.275 4.340 -0.005 0.000 0.232 113 R C 1.436 177.747 176.300 0.018 0.000 1.117 113 R CA 1.517 57.654 56.100 0.063 0.000 0.981 113 R CB -0.206 30.136 30.300 0.070 0.000 0.870 113 R HN 0.452 nan 8.270 nan 0.000 0.451 114 V N -1.572 118.341 119.914 -0.001 0.000 3.621 114 V HA 0.034 4.151 4.120 -0.005 0.000 0.263 114 V C 0.031 175.929 176.094 -0.328 0.000 1.272 114 V CA 0.567 62.769 62.300 -0.163 0.000 1.080 114 V CB 0.034 31.727 31.823 -0.216 0.000 0.816 114 V HN 0.276 nan 8.190 nan 0.000 0.451 115 H N 0.543 119.661 119.070 0.080 0.000 2.597 115 H HA 0.219 4.771 4.556 -0.005 0.000 0.225 115 H C -1.898 173.411 175.328 -0.031 0.000 1.422 115 H CA -1.198 54.862 56.048 0.020 0.000 1.335 115 H CB 1.173 30.937 29.762 0.004 0.000 1.783 115 H HN 0.119 nan 8.280 nan 0.000 0.513 116 P HA -0.189 nan 4.420 nan 0.000 0.222 116 P C 0.653 177.967 177.300 0.022 0.000 1.142 116 P CA 1.264 64.388 63.100 0.039 0.000 0.788 116 P CB 0.419 32.138 31.700 0.031 0.000 0.767 117 D N -0.472 119.947 120.400 0.031 0.000 2.358 117 D HA 0.036 4.673 4.640 -0.005 0.000 0.224 117 D C 0.845 177.135 176.300 -0.016 0.000 1.123 117 D CA -0.450 53.554 54.000 0.007 0.000 0.833 117 D CB -0.856 39.952 40.800 0.013 0.000 0.946 117 D HN 0.131 nan 8.370 nan 0.000 0.505 118 L N 0.642 121.842 121.223 -0.039 0.000 2.467 118 L HA 0.335 4.672 4.340 -0.005 0.000 0.270 118 L C 0.302 177.150 176.870 -0.036 0.000 1.205 118 L CA -1.265 53.523 54.840 -0.087 0.000 0.828 118 L CB 0.506 42.421 42.059 -0.239 0.000 1.101 118 L HN 0.191 nan 8.230 nan 0.000 0.479 119 C N 1.371 120.671 119.300 -0.001 0.000 2.531 119 C HA 0.975 5.432 4.460 -0.005 0.000 0.369 119 C C -0.155 174.904 174.990 0.114 0.000 1.258 119 C CA -0.733 58.314 59.018 0.048 0.000 1.876 119 C CB 1.413 29.188 27.740 0.058 0.000 2.256 119 C HN 0.842 nan 8.230 nan 0.000 0.510 120 V N 1.906 121.904 119.914 0.139 0.000 2.668 120 V HA 0.450 4.567 4.120 -0.005 0.000 0.304 120 V C -0.510 175.703 176.094 0.198 0.000 1.071 120 V CA -0.209 62.222 62.300 0.219 0.000 0.894 120 V CB 1.597 33.583 31.823 0.271 0.000 1.008 120 V HN 0.839 nan 8.190 nan 0.000 0.425 121 I N 4.069 124.767 120.570 0.214 0.000 2.330 121 I HA 0.308 4.475 4.170 -0.005 0.000 0.289 121 I C -0.693 175.571 176.117 0.245 0.000 1.001 121 I CA -0.252 61.151 61.300 0.172 0.000 1.193 121 I CB 1.250 39.317 38.000 0.110 0.000 1.345 121 I HN 0.641 nan 8.210 nan 0.000 0.461 122 W N 8.106 129.418 121.300 0.020 0.000 2.288 122 W HA 0.437 5.094 4.660 -0.005 0.000 0.325 122 W C -1.291 175.288 176.519 0.100 0.000 1.019 122 W CA -0.527 56.880 57.345 0.102 0.000 1.403 122 W CB 1.484 31.010 29.460 0.111 0.000 1.226 122 W HN 0.131 nan 8.180 nan 0.000 0.391 123 V N 6.860 126.756 119.914 -0.030 0.000 2.353 123 V HA 0.228 4.345 4.120 -0.005 0.000 0.264 123 V C 0.027 175.992 176.094 -0.214 0.000 1.049 123 V CA 0.198 62.350 62.300 -0.247 0.000 0.896 123 V CB 0.867 32.174 31.823 -0.861 0.000 1.025 123 V HN 0.448 nan 8.190 nan 0.000 0.475 124 D N 3.375 123.816 120.400 0.068 0.000 2.665 124 D HA 0.568 5.205 4.640 -0.005 0.000 0.287 124 D C 0.211 176.561 176.300 0.085 0.000 1.266 124 D CA -0.017 54.075 54.000 0.153 0.000 0.830 124 D CB 2.615 43.690 40.800 0.458 0.000 1.356 124 D HN 0.356 nan 8.370 nan 0.000 0.437 125 A N 0.368 123.178 122.820 -0.016 0.000 2.348 125 A HA 0.276 4.593 4.320 -0.005 0.000 0.224 125 A C -0.117 177.071 177.584 -0.660 0.000 1.227 125 A CA 0.580 52.417 52.037 -0.333 0.000 0.885 125 A CB -0.204 18.551 19.000 -0.408 0.000 0.933 125 A HN 0.493 nan 8.150 nan 0.000 0.506 126 H N -2.693 116.417 119.070 0.067 0.000 2.855 126 H HA 0.455 5.008 4.556 -0.005 0.000 0.363 126 H C 1.164 176.451 175.328 -0.069 0.000 1.185 126 H CA 0.053 56.101 56.048 -0.001 0.000 1.174 126 H CB 1.110 30.903 29.762 0.052 0.000 1.857 126 H HN 0.063 nan 8.280 nan 0.000 0.565 127 T N -2.940 111.523 114.554 -0.152 0.000 3.067 127 T HA -0.024 4.323 4.350 -0.005 0.000 0.257 127 T C 0.116 174.713 174.700 -0.173 0.000 1.105 127 T CA 0.230 62.016 62.100 -0.523 0.000 1.104 127 T CB -0.276 68.159 68.868 -0.721 0.000 0.925 127 T HN 0.660 nan 8.240 nan 0.000 0.498 128 D N 1.081 121.510 120.400 0.049 0.000 2.720 128 D HA -0.161 4.476 4.640 -0.005 0.000 0.229 128 D C -0.171 176.107 176.300 -0.036 0.000 1.198 128 D CA 0.550 54.592 54.000 0.071 0.000 0.639 128 D CB -1.153 39.831 40.800 0.307 0.000 1.003 128 D HN 0.621 nan 8.370 nan 0.000 0.411 129 I N 0.087 120.591 120.570 -0.110 0.000 2.914 129 I HA 0.065 4.232 4.170 -0.005 0.000 0.303 129 I C -0.429 175.616 176.117 -0.120 0.000 1.553 129 I CA -0.421 60.799 61.300 -0.132 0.000 0.799 129 I CB 0.020 37.916 38.000 -0.173 0.000 2.056 129 I HN -0.154 nan 8.210 nan 0.000 0.613 130 N N 1.434 120.066 118.700 -0.113 0.000 2.538 130 N HA 0.506 5.243 4.740 -0.005 0.000 0.292 130 N C -0.212 175.179 175.510 -0.198 0.000 1.262 130 N CA 0.051 53.032 53.050 -0.114 0.000 0.976 130 N CB 1.789 40.224 38.487 -0.087 0.000 1.161 130 N HN 0.417 nan 8.380 nan 0.000 0.598 131 T N -2.778 111.650 114.554 -0.210 0.000 2.908 131 T HA 0.435 4.782 4.350 -0.005 0.000 0.290 131 T C -2.413 172.137 174.700 -0.251 0.000 1.034 131 T CA -1.876 59.982 62.100 -0.403 0.000 1.010 131 T CB 2.032 70.749 68.868 -0.251 0.000 1.068 131 T HN 0.097 nan 8.240 nan 0.000 0.481 132 P HA 0.119 nan 4.420 nan 0.000 0.240 132 P C 0.642 177.949 177.300 0.011 0.000 1.186 132 P CA 0.672 63.743 63.100 -0.048 0.000 0.755 132 P CB -0.160 31.583 31.700 0.072 0.000 0.870 133 L N -2.686 118.532 121.223 -0.007 0.000 2.817 133 L HA 0.152 4.489 4.340 -0.005 0.000 0.248 133 L C 1.612 178.480 176.870 -0.005 0.000 1.133 133 L CA 0.726 55.575 54.840 0.016 0.000 0.935 133 L CB -0.246 41.844 42.059 0.052 0.000 1.266 133 L HN 0.039 nan 8.230 nan 0.000 0.535 134 T N -5.067 109.473 114.554 -0.023 0.000 2.955 134 T HA 0.059 4.406 4.350 -0.005 0.000 0.251 134 T C 0.910 175.595 174.700 -0.024 0.000 1.002 134 T CA 0.029 62.116 62.100 -0.021 0.000 0.970 134 T CB -0.264 68.593 68.868 -0.019 0.000 1.091 134 T HN 0.113 nan 8.240 nan 0.000 0.495 135 T N 1.805 116.342 114.554 -0.027 0.000 2.928 135 T HA 0.283 4.630 4.350 -0.005 0.000 0.305 135 T C 0.889 175.586 174.700 -0.005 0.000 1.035 135 T CA -0.359 61.730 62.100 -0.018 0.000 1.145 135 T CB 1.146 70.008 68.868 -0.010 0.000 0.963 135 T HN 0.080 nan 8.240 nan 0.000 0.545 136 S N 1.414 117.112 115.700 -0.002 0.000 2.548 136 S HA 0.180 4.647 4.470 -0.005 0.000 0.215 136 S C 0.855 175.463 174.600 0.013 0.000 0.976 136 S CA -0.298 57.903 58.200 0.002 0.000 0.908 136 S CB 0.023 63.223 63.200 0.001 0.000 0.781 136 S HN 0.952 nan 8.310 nan 0.000 0.519 137 S N -0.338 115.374 115.700 0.020 0.000 2.538 137 S HA 0.626 5.093 4.470 -0.005 0.000 0.288 137 S C 0.633 175.261 174.600 0.047 0.000 1.108 137 S CA -0.616 57.607 58.200 0.038 0.000 0.971 137 S CB 1.588 64.820 63.200 0.054 0.000 1.041 137 S HN 0.109 nan 8.310 nan 0.000 0.483 138 G N 1.392 110.229 108.800 0.061 0.000 2.956 138 G HA2 0.033 3.990 3.960 -0.005 0.000 0.207 138 G HA3 0.033 3.990 3.960 -0.005 0.000 0.207 138 G C 0.094 175.057 174.900 0.104 0.000 1.162 138 G CA -0.417 44.731 45.100 0.080 0.000 0.796 138 G HN 0.723 nan 8.290 nan 0.000 0.527 139 N N 1.102 119.873 118.700 0.119 0.000 2.438 139 N HA 0.072 4.809 4.740 -0.005 0.000 0.267 139 N C 1.091 176.695 175.510 0.157 0.000 1.222 139 N CA 0.017 53.188 53.050 0.203 0.000 0.930 139 N CB 1.559 40.255 38.487 0.347 0.000 1.083 139 N HN 0.094 nan 8.380 nan 0.000 0.476 140 L N 1.751 123.078 121.223 0.174 0.000 2.610 140 L HA -0.051 4.286 4.340 -0.005 0.000 0.232 140 L C 1.720 178.651 176.870 0.102 0.000 1.149 140 L CA 0.412 55.301 54.840 0.082 0.000 0.872 140 L CB -0.548 41.542 42.059 0.052 0.000 0.992 140 L HN 0.665 nan 8.230 nan 0.000 0.447 141 H N -1.955 117.166 119.070 0.085 0.000 2.529 141 H HA 0.071 4.624 4.556 -0.005 0.000 0.277 141 H C 1.670 177.080 175.328 0.136 0.000 0.999 141 H CA 0.743 56.868 56.048 0.128 0.000 1.256 141 H CB -0.060 29.777 29.762 0.125 0.000 1.402 141 H HN 0.114 nan 8.280 nan 0.000 0.566 142 G N -0.036 108.458 108.800 -0.510 0.000 3.936 142 G HA2 0.142 4.099 3.960 -0.005 0.000 0.296 142 G HA3 0.142 4.099 3.960 -0.005 0.000 0.296 142 G C 0.370 175.190 174.900 -0.133 0.000 1.121 142 G CA -0.336 44.563 45.100 -0.336 0.000 0.899 142 G HN 0.463 nan 8.290 nan 0.000 0.542 143 Q N -0.857 118.909 119.800 -0.057 0.000 2.081 143 Q HA 0.070 4.406 4.340 -0.005 0.000 0.220 143 Q C -1.330 174.709 176.000 0.065 0.000 0.775 143 Q CA -0.639 55.160 55.803 -0.006 0.000 0.983 143 Q CB 1.025 29.790 28.738 0.045 0.000 1.188 143 Q HN 0.185 nan 8.270 nan 0.000 0.458 144 P HA -0.259 nan 4.420 nan 0.000 0.220 144 P C 1.383 178.753 177.300 0.116 0.000 1.155 144 P CA 1.517 64.688 63.100 0.117 0.000 0.880 144 P CB 0.111 31.959 31.700 0.246 0.000 0.790 145 V N -0.240 119.656 119.914 -0.030 0.000 2.307 145 V HA -0.260 3.857 4.120 -0.005 0.000 0.245 145 V C 2.484 178.549 176.094 -0.048 0.000 1.045 145 V CA 2.110 64.318 62.300 -0.154 0.000 1.024 145 V CB -1.880 29.707 31.823 -0.392 0.000 0.651 145 V HN 0.124 nan 8.190 nan 0.000 0.449 146 A N 0.052 122.836 122.820 -0.060 0.000 1.940 146 A HA -0.279 4.037 4.320 -0.005 0.000 0.221 146 A C 1.984 179.496 177.584 -0.120 0.000 1.190 146 A CA 2.449 54.393 52.037 -0.155 0.000 0.647 146 A CB -0.868 17.908 19.000 -0.374 0.000 0.821 146 A HN 0.518 nan 8.150 nan 0.000 0.457 147 F N -0.726 119.121 119.950 -0.170 0.000 2.456 147 F HA 0.095 4.619 4.527 -0.005 0.000 0.298 147 F C 1.963 177.749 175.800 -0.023 0.000 1.104 147 F CA 0.576 58.533 58.000 -0.072 0.000 1.435 147 F CB -0.252 38.639 39.000 -0.181 0.000 1.078 147 F HN 0.115 nan 8.300 nan 0.000 0.546 148 L N -0.826 120.483 121.223 0.143 0.000 2.062 148 L HA 0.007 4.344 4.340 -0.005 0.000 0.202 148 L C 1.004 177.896 176.870 0.036 0.000 1.079 148 L CA 0.154 55.040 54.840 0.076 0.000 0.755 148 L CB -0.511 41.586 42.059 0.064 0.000 0.913 148 L HN -0.130 nan 8.230 nan 0.000 0.445 149 L N 1.171 122.399 121.223 0.009 0.000 2.781 149 L HA -0.259 4.077 4.340 -0.005 0.000 0.308 149 L C 1.395 178.265 176.870 0.000 0.000 1.240 149 L CA 0.542 55.378 54.840 -0.006 0.000 0.873 149 L CB 0.121 42.169 42.059 -0.018 0.000 1.144 149 L HN 0.319 nan 8.230 nan 0.000 0.505 150 K N 2.276 122.669 120.400 -0.012 0.000 2.067 150 K HA -0.096 4.221 4.320 -0.005 0.000 0.203 150 K C 1.446 178.030 176.600 -0.027 0.000 1.048 150 K CA 1.052 57.328 56.287 -0.018 0.000 0.954 150 K CB 0.064 32.553 32.500 -0.018 0.000 0.737 150 K HN 0.499 nan 8.250 nan 0.000 0.444 151 E N 0.763 120.948 120.200 -0.026 0.000 2.510 151 E HA -0.125 4.222 4.350 -0.005 0.000 0.202 151 E C 0.741 177.324 176.600 -0.027 0.000 1.072 151 E CA 0.565 56.946 56.400 -0.031 0.000 0.883 151 E CB 0.049 29.729 29.700 -0.034 0.000 0.818 151 E HN 0.056 nan 8.360 nan 0.000 0.548 152 L N -0.135 121.081 121.223 -0.011 0.000 2.693 152 L HA 0.153 4.490 4.340 -0.005 0.000 0.235 152 L C 0.369 177.225 176.870 -0.024 0.000 1.127 152 L CA 0.109 54.966 54.840 0.029 0.000 0.914 152 L CB 0.235 42.348 42.059 0.090 0.000 1.193 152 L HN -0.183 nan 8.230 nan 0.000 0.502 153 K N 0.049 120.396 120.400 -0.088 0.000 2.402 153 K HA 0.366 4.683 4.320 -0.005 0.000 0.285 153 K C 1.171 177.617 176.600 -0.257 0.000 1.054 153 K CA 0.923 57.097 56.287 -0.188 0.000 1.001 153 K CB 0.000 32.427 32.500 -0.122 0.000 0.946 153 K HN 0.239 nan 8.250 nan 0.000 0.473 154 G N 3.790 112.316 108.800 -0.457 0.000 2.175 154 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.244 154 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.244 154 G C 0.411 175.107 174.900 -0.339 0.000 0.982 154 G CA -0.065 44.805 45.100 -0.383 0.000 0.641 154 G HN 0.606 nan 8.290 nan 0.000 0.527 155 K N -0.105 120.093 120.400 -0.338 0.000 2.469 155 K HA 0.432 4.749 4.320 -0.005 0.000 0.201 155 K C 0.216 176.846 176.600 0.049 0.000 1.028 155 K CA 0.610 56.845 56.287 -0.088 0.000 1.170 155 K CB -0.530 31.995 32.500 0.042 0.000 0.874 155 K HN 0.956 nan 8.250 nan 0.000 0.507 156 F N -2.790 117.106 119.950 -0.090 0.000 2.746 156 F HA 0.400 4.924 4.527 -0.006 0.000 0.311 156 F C -3.107 172.662 175.800 -0.050 0.000 1.135 156 F CA -2.500 55.453 58.000 -0.079 0.000 0.954 156 F CB 0.009 38.921 39.000 -0.147 0.000 1.276 156 F HN -0.274 nan 8.300 nan 0.000 0.440 157 P HA 0.086 nan 4.420 nan 0.000 0.273 157 P C -0.920 176.463 177.300 0.138 0.000 1.252 157 P CA 0.045 63.269 63.100 0.207 0.000 0.809 157 P CB 0.460 32.450 31.700 0.484 0.000 1.017 158 D N -0.644 119.800 120.400 0.074 0.000 2.193 158 D HA 0.303 4.939 4.640 -0.005 0.000 0.249 158 D C -0.780 175.346 176.300 -0.290 0.000 1.034 158 D CA -0.012 53.962 54.000 -0.044 0.000 0.902 158 D CB 1.235 42.002 40.800 -0.054 0.000 1.182 158 D HN -0.095 nan 8.370 nan 0.000 0.436 159 V N 3.228 123.026 119.914 -0.194 0.000 2.407 159 V HA 0.226 4.342 4.120 -0.005 0.000 0.291 159 V C -2.276 173.763 176.094 -0.090 0.000 1.018 159 V CA -1.876 60.150 62.300 -0.456 0.000 0.842 159 V CB 1.724 33.570 31.823 0.039 0.000 0.996 159 V HN 0.345 nan 8.190 nan 0.000 0.426 160 P HA 0.095 nan 4.420 nan 0.000 0.251 160 P C 0.991 178.312 177.300 0.035 0.000 1.154 160 P CA 1.851 64.918 63.100 -0.054 0.000 0.805 160 P CB 0.056 31.739 31.700 -0.029 0.000 0.759 161 G N 2.136 110.940 108.800 0.006 0.000 2.229 161 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.189 161 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.189 161 G C 0.274 175.017 174.900 -0.261 0.000 1.000 161 G CA -0.573 44.451 45.100 -0.128 0.000 0.663 161 G HN 0.418 nan 8.290 nan 0.000 0.493 162 F N 2.361 122.345 119.950 0.057 0.000 2.855 162 F HA 0.345 4.869 4.527 -0.005 0.000 0.317 162 F C 1.980 177.666 175.800 -0.191 0.000 1.169 162 F CA 0.410 58.344 58.000 -0.110 0.000 1.299 162 F CB 0.822 39.846 39.000 0.040 0.000 0.962 162 F HN 0.206 nan 8.300 nan 0.000 0.506 163 S N 0.503 116.220 115.700 0.029 0.000 2.377 163 S HA -0.166 4.301 4.470 -0.005 0.000 0.223 163 S C 1.956 176.547 174.600 -0.014 0.000 1.030 163 S CA 0.663 58.879 58.200 0.027 0.000 0.970 163 S CB -0.919 62.325 63.200 0.074 0.000 0.830 163 S HN 0.678 nan 8.310 nan 0.000 0.473 164 W N 2.623 123.948 121.300 0.041 0.000 2.480 164 W HA 0.184 4.842 4.660 -0.004 0.000 0.257 164 W C -0.293 176.266 176.519 0.067 0.000 1.235 164 W CA -0.121 57.244 57.345 0.033 0.000 1.218 164 W CB -1.122 28.337 29.460 -0.002 0.000 1.131 164 W HN 0.006 nan 8.180 nan 0.000 0.606 165 V N 3.070 122.434 119.914 -0.917 0.000 2.583 165 V HA 0.219 4.336 4.120 -0.005 0.000 0.287 165 V C 0.272 176.218 176.094 -0.246 0.000 1.051 165 V CA 0.381 62.195 62.300 -0.810 0.000 1.010 165 V CB 1.149 32.480 31.823 -0.821 0.000 0.988 165 V HN -0.038 nan 8.190 nan 0.000 0.478 166 T N 6.298 120.777 114.554 -0.126 0.000 2.890 166 T HA 0.361 4.708 4.350 -0.005 0.000 0.295 166 T C -2.651 172.042 174.700 -0.013 0.000 0.993 166 T CA -1.185 60.892 62.100 -0.037 0.000 0.979 166 T CB 1.590 70.464 68.868 0.010 0.000 0.967 166 T HN 0.431 nan 8.240 nan 0.000 0.441 167 P HA 0.010 nan 4.420 nan 0.000 0.253 167 P C 0.955 178.261 177.300 0.010 0.000 1.170 167 P CA -0.083 63.020 63.100 0.005 0.000 0.806 167 P CB -0.179 31.517 31.700 -0.007 0.000 0.775 168 C N 4.046 123.359 119.300 0.021 0.000 2.551 168 C HA 0.292 4.749 4.460 -0.005 0.000 0.277 168 C C 1.070 176.068 174.990 0.013 0.000 1.349 168 C CA -0.149 58.883 59.018 0.024 0.000 1.750 168 C CB -0.790 26.974 27.740 0.040 0.000 2.058 168 C HN 0.512 nan 8.230 nan 0.000 0.518 169 I N 1.569 122.144 120.570 0.009 0.000 2.892 169 I HA 0.667 4.834 4.170 -0.005 0.000 0.306 169 I C -0.443 175.669 176.117 -0.007 0.000 1.078 169 I CA -0.258 61.043 61.300 0.000 0.000 1.032 169 I CB 1.828 39.830 38.000 0.004 0.000 1.229 169 I HN 0.311 nan 8.210 nan 0.000 0.435 170 S N 3.231 118.925 115.700 -0.011 0.000 2.651 170 S HA 0.676 5.143 4.470 -0.005 0.000 0.291 170 S C 1.037 175.629 174.600 -0.014 0.000 1.141 170 S CA -0.153 58.038 58.200 -0.015 0.000 1.027 170 S CB 1.660 64.850 63.200 -0.016 0.000 1.043 170 S HN 1.124 nan 8.310 nan 0.000 0.530 171 A N 1.282 124.092 122.820 -0.016 0.000 2.245 171 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 171 A C 1.929 179.532 177.584 0.032 0.000 1.171 171 A CA 1.679 53.710 52.037 -0.010 0.000 0.688 171 A CB -0.902 18.089 19.000 -0.015 0.000 0.781 171 A HN 0.988 nan 8.150 nan 0.000 0.479 172 K N -1.065 119.354 120.400 0.031 0.000 2.242 172 K HA 0.038 4.355 4.320 -0.005 0.000 0.200 172 K C 0.048 176.682 176.600 0.058 0.000 1.050 172 K CA 0.879 57.204 56.287 0.062 0.000 0.981 172 K CB -0.069 32.422 32.500 -0.016 0.000 0.795 172 K HN 0.134 nan 8.250 nan 0.000 0.477 173 D N 1.492 121.903 120.400 0.019 0.000 2.344 173 D HA 0.118 4.755 4.640 -0.005 0.000 0.242 173 D C 0.036 176.373 176.300 0.061 0.000 1.159 173 D CA 0.385 54.398 54.000 0.021 0.000 0.859 173 D CB 0.048 40.847 40.800 -0.001 0.000 0.925 173 D HN 0.361 nan 8.370 nan 0.000 0.510 174 I N -0.675 119.945 120.570 0.083 0.000 2.994 174 I HA 0.354 4.521 4.170 -0.005 0.000 0.306 174 I C -1.832 174.287 176.117 0.003 0.000 1.195 174 I CA -0.904 60.409 61.300 0.021 0.000 1.001 174 I CB 2.556 40.492 38.000 -0.106 0.000 1.244 174 I HN -0.394 nan 8.210 nan 0.000 0.437 175 V N 5.684 125.579 119.914 -0.031 0.000 2.655 175 V HA 0.351 4.468 4.120 -0.005 0.000 0.301 175 V C -1.124 174.971 176.094 0.002 0.000 1.082 175 V CA -0.609 61.676 62.300 -0.025 0.000 0.899 175 V CB 1.456 33.327 31.823 0.080 0.000 1.014 175 V HN 0.565 nan 8.190 nan 0.000 0.429 176 Y N 4.352 124.773 120.300 0.203 0.000 2.336 176 Y HA 0.634 5.181 4.550 -0.005 0.000 0.331 176 Y C 0.400 176.431 175.900 0.218 0.000 1.211 176 Y CA -0.670 57.566 58.100 0.226 0.000 1.346 176 Y CB 0.896 39.456 38.460 0.167 0.000 1.271 176 Y HN 0.451 nan 8.280 nan 0.000 0.538 177 I N 1.157 121.930 120.570 0.338 0.000 2.571 177 I HA 0.395 4.562 4.170 -0.005 0.000 0.286 177 I C 0.228 176.412 176.117 0.112 0.000 1.134 177 I CA -0.450 60.964 61.300 0.189 0.000 1.052 177 I CB 1.987 40.017 38.000 0.052 0.000 1.237 177 I HN 0.760 nan 8.210 nan 0.000 0.435 178 G N 5.331 114.194 108.800 0.105 0.000 2.138 178 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.193 178 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.193 178 G C -0.054 174.846 174.900 0.001 0.000 0.998 178 G CA -0.668 44.455 45.100 0.039 0.000 0.668 178 G HN 0.452 nan 8.290 nan 0.000 0.516 179 L N -0.237 120.987 121.223 0.002 0.000 2.456 179 L HA 0.497 4.834 4.340 -0.005 0.000 0.272 179 L C 1.702 178.501 176.870 -0.118 0.000 1.189 179 L CA 0.919 55.693 54.840 -0.110 0.000 0.846 179 L CB 0.681 42.625 42.059 -0.191 0.000 1.111 179 L HN 0.588 nan 8.230 nan 0.000 0.475 180 R N -0.168 120.230 120.500 -0.171 0.000 2.390 180 R HA 0.143 4.480 4.340 -0.005 0.000 0.201 180 R C -0.680 175.539 176.300 -0.134 0.000 0.908 180 R CA -0.425 55.599 56.100 -0.128 0.000 1.480 180 R CB 0.217 30.461 30.300 -0.092 0.000 1.681 180 R HN 0.514 nan 8.270 nan 0.000 0.464 181 D N 1.575 121.863 120.400 -0.187 0.000 2.420 181 D HA 0.372 5.009 4.640 -0.005 0.000 0.255 181 D C -1.365 174.895 176.300 -0.066 0.000 1.185 181 D CA -0.415 53.525 54.000 -0.100 0.000 0.904 181 D CB 1.992 42.774 40.800 -0.029 0.000 1.102 181 D HN 0.069 nan 8.370 nan 0.000 0.534 182 V N 3.062 122.931 119.914 -0.075 0.000 2.555 182 V HA 0.418 4.535 4.120 -0.005 0.000 0.302 182 V C -0.011 176.060 176.094 -0.038 0.000 1.038 182 V CA -0.935 61.324 62.300 -0.068 0.000 0.887 182 V CB 2.034 33.792 31.823 -0.109 0.000 0.991 182 V HN 0.457 nan 8.190 nan 0.000 0.434 183 D N 5.202 125.592 120.400 -0.016 0.000 2.313 183 D HA 0.292 4.929 4.640 -0.005 0.000 0.247 183 D C -1.615 174.688 176.300 0.005 0.000 1.094 183 D CA -0.997 52.998 54.000 -0.008 0.000 0.925 183 D CB 1.108 41.904 40.800 -0.006 0.000 1.188 183 D HN 0.259 nan 8.370 nan 0.000 0.430 184 P HA -0.187 nan 4.420 nan 0.000 0.215 184 P C 1.482 178.822 177.300 0.066 0.000 1.163 184 P CA 1.443 64.556 63.100 0.021 0.000 0.894 184 P CB -0.002 31.692 31.700 -0.009 0.000 0.791 185 G N 0.216 109.036 108.800 0.034 0.000 2.628 185 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.217 185 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.217 185 G C 1.408 176.370 174.900 0.103 0.000 1.240 185 G CA 1.365 46.499 45.100 0.057 0.000 0.792 185 G HN 0.296 nan 8.290 nan 0.000 0.593 186 E N -0.537 119.686 120.200 0.040 0.000 2.065 186 E HA -0.283 4.064 4.350 -0.005 0.000 0.201 186 E C 2.198 178.807 176.600 0.015 0.000 1.016 186 E CA 1.231 57.629 56.400 -0.002 0.000 0.818 186 E CB -0.489 29.176 29.700 -0.058 0.000 0.749 186 E HN 0.639 nan 8.360 nan 0.000 0.453 187 H N -0.191 118.848 119.070 -0.051 0.000 2.390 187 H HA -0.225 4.328 4.556 -0.005 0.000 0.298 187 H C 2.070 177.410 175.328 0.021 0.000 1.106 187 H CA 1.945 57.957 56.048 -0.060 0.000 1.297 187 H CB -0.155 29.575 29.762 -0.053 0.000 1.375 187 H HN 0.225 nan 8.280 nan 0.000 0.509 188 Y N 1.335 121.610 120.300 -0.042 0.000 2.044 188 Y HA -0.268 4.279 4.550 -0.005 0.000 0.264 188 Y C 2.770 178.604 175.900 -0.109 0.000 1.111 188 Y CA 2.022 60.076 58.100 -0.077 0.000 1.088 188 Y CB -1.005 37.444 38.460 -0.018 0.000 0.981 188 Y HN 0.128 nan 8.280 nan 0.000 0.478 189 I N 0.853 121.331 120.570 -0.154 0.000 2.132 189 I HA -0.451 3.716 4.170 -0.005 0.000 0.238 189 I C 2.687 178.668 176.117 -0.227 0.000 1.012 189 I CA 2.630 63.786 61.300 -0.239 0.000 1.288 189 I CB -1.083 36.865 38.000 -0.086 0.000 0.997 189 I HN 0.561 nan 8.210 nan 0.000 0.402 190 I N -0.602 119.876 120.570 -0.153 0.000 2.248 190 I HA -0.309 3.858 4.170 -0.005 0.000 0.248 190 I C 2.506 178.554 176.117 -0.116 0.000 1.107 190 I CA 1.700 62.947 61.300 -0.088 0.000 1.373 190 I CB -0.496 37.475 38.000 -0.048 0.000 1.055 190 I HN 0.203 nan 8.210 nan 0.000 0.418 191 K N 1.374 121.631 120.400 -0.238 0.000 1.973 191 K HA -0.069 4.248 4.320 -0.005 0.000 0.210 191 K C 2.196 178.675 176.600 -0.201 0.000 1.045 191 K CA 2.124 58.283 56.287 -0.213 0.000 0.937 191 K CB -1.246 31.077 32.500 -0.296 0.000 0.721 191 K HN 0.387 nan 8.250 nan 0.000 0.438 192 T N 2.366 116.724 114.554 -0.327 0.000 2.620 192 T HA -0.171 4.176 4.350 -0.005 0.000 0.267 192 T C 1.655 176.233 174.700 -0.203 0.000 1.044 192 T CA 1.550 63.450 62.100 -0.333 0.000 1.161 192 T CB -0.212 68.286 68.868 -0.616 0.000 0.862 192 T HN -0.021 nan 8.240 nan 0.000 0.438 193 L N 0.595 121.710 121.223 -0.181 0.000 2.599 193 L HA 0.331 4.667 4.340 -0.005 0.000 0.230 193 L C 1.680 178.511 176.870 -0.064 0.000 1.141 193 L CA 0.318 55.095 54.840 -0.104 0.000 0.877 193 L CB -1.222 40.785 42.059 -0.087 0.000 1.009 193 L HN 0.449 nan 8.230 nan 0.000 0.447 194 G N 1.021 109.778 108.800 -0.073 0.000 2.369 194 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.286 194 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.286 194 G C 0.325 175.213 174.900 -0.020 0.000 0.938 194 G CA 0.183 45.254 45.100 -0.048 0.000 1.271 194 G HN 0.332 nan 8.290 nan 0.000 0.488 195 I N -0.490 120.088 120.570 0.014 0.000 2.612 195 I HA 0.320 4.487 4.170 -0.005 0.000 0.295 195 I C 0.716 176.813 176.117 -0.034 0.000 1.011 195 I CA -0.934 60.387 61.300 0.035 0.000 1.326 195 I CB 1.206 39.260 38.000 0.091 0.000 1.427 195 I HN 0.067 nan 8.210 nan 0.000 0.537 196 K N 5.290 125.599 120.400 -0.151 0.000 2.297 196 K HA 0.301 4.618 4.320 -0.005 0.000 0.286 196 K C -1.298 175.222 176.600 -0.133 0.000 1.053 196 K CA 0.048 56.088 56.287 -0.410 0.000 0.940 196 K CB 0.262 32.181 32.500 -0.968 0.000 1.019 196 K HN 0.420 nan 8.250 nan 0.000 0.475 197 Y N 1.311 121.531 120.300 -0.134 0.000 2.597 197 Y HA 0.616 5.163 4.550 -0.005 0.000 0.340 197 Y C -1.406 174.425 175.900 -0.115 0.000 1.097 197 Y CA -1.678 56.462 58.100 0.068 0.000 1.037 197 Y CB 0.941 39.492 38.460 0.151 0.000 1.305 197 Y HN 0.302 nan 8.280 nan 0.000 0.463 198 F N 2.111 122.218 119.950 0.262 0.000 2.622 198 F HA 0.439 4.963 4.527 -0.005 0.000 0.338 198 F C 0.525 176.432 175.800 0.179 0.000 1.334 198 F CA -0.804 57.291 58.000 0.159 0.000 1.179 198 F CB 0.717 39.738 39.000 0.035 0.000 1.471 198 F HN 0.717 nan 8.300 nan 0.000 0.576 199 S N 0.161 116.067 115.700 0.343 0.000 2.586 199 S HA -0.062 4.405 4.470 -0.005 0.000 0.256 199 S C 1.619 176.282 174.600 0.106 0.000 1.392 199 S CA -0.485 57.799 58.200 0.141 0.000 0.983 199 S CB 0.674 63.901 63.200 0.044 0.000 0.897 199 S HN 0.438 nan 8.310 nan 0.000 0.566 200 M N 2.095 121.720 119.600 0.042 0.000 2.255 200 M HA -0.113 4.364 4.480 -0.005 0.000 0.260 200 M C 2.733 179.065 176.300 0.053 0.000 1.069 200 M CA 2.700 58.025 55.300 0.041 0.000 1.089 200 M CB -2.307 30.301 32.600 0.014 0.000 1.269 200 M HN 1.162 nan 8.290 nan 0.000 0.434 201 T N -1.613 112.964 114.554 0.039 0.000 2.616 201 T HA -0.335 4.012 4.350 -0.005 0.000 0.261 201 T C 1.715 176.450 174.700 0.058 0.000 1.105 201 T CA 2.316 64.440 62.100 0.041 0.000 1.159 201 T CB -0.797 68.093 68.868 0.036 0.000 0.856 201 T HN 0.390 nan 8.240 nan 0.000 0.449 202 E N 0.795 121.045 120.200 0.083 0.000 2.058 202 E HA -0.011 4.335 4.350 -0.005 0.000 0.194 202 E C 1.801 178.483 176.600 0.136 0.000 0.997 202 E CA 1.197 57.657 56.400 0.100 0.000 0.801 202 E CB -0.518 29.250 29.700 0.113 0.000 0.746 202 E HN 0.523 nan 8.360 nan 0.000 0.450 203 V N 1.752 121.748 119.914 0.137 0.000 3.273 203 V HA -0.006 4.111 4.120 -0.005 0.000 0.379 203 V C 0.210 176.335 176.094 0.052 0.000 1.256 203 V CA 0.726 63.083 62.300 0.095 0.000 1.455 203 V CB -0.487 31.386 31.823 0.084 0.000 1.247 203 V HN 0.170 nan 8.190 nan 0.000 0.469 204 D N -0.442 119.987 120.400 0.048 0.000 2.412 204 D HA 0.046 4.683 4.640 -0.005 0.000 0.298 204 D C 1.897 178.212 176.300 0.026 0.000 1.136 204 D CA 0.034 54.051 54.000 0.029 0.000 0.988 204 D CB 0.567 41.384 40.800 0.028 0.000 1.712 204 D HN 0.293 nan 8.370 nan 0.000 0.503 205 K N 0.977 121.398 120.400 0.035 0.000 2.025 205 K HA 0.013 4.330 4.320 -0.005 0.000 0.207 205 K C 1.946 178.566 176.600 0.033 0.000 1.049 205 K CA 1.006 57.311 56.287 0.031 0.000 0.933 205 K CB 0.145 32.664 32.500 0.031 0.000 0.714 205 K HN 0.054 nan 8.250 nan 0.000 0.438 206 L N -0.705 120.550 121.223 0.053 0.000 2.357 206 L HA 0.305 4.642 4.340 -0.005 0.000 0.211 206 L C 0.766 177.645 176.870 0.015 0.000 1.075 206 L CA 0.122 54.992 54.840 0.050 0.000 0.830 206 L CB 0.153 42.273 42.059 0.101 0.000 0.996 206 L HN 0.392 nan 8.230 nan 0.000 0.467 207 G N 0.731 109.534 108.800 0.006 0.000 2.719 207 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.686 207 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.686 207 G C -0.058 174.798 174.900 -0.074 0.000 1.201 207 G CA -0.285 44.789 45.100 -0.043 0.000 0.768 207 G HN 0.009 nan 8.290 nan 0.000 0.629 208 I N 2.216 122.712 120.570 -0.122 0.000 2.850 208 I HA 0.079 4.246 4.170 -0.005 0.000 0.266 208 I C 2.314 178.322 176.117 -0.182 0.000 1.257 208 I CA 2.668 63.887 61.300 -0.134 0.000 1.465 208 I CB -0.532 37.383 38.000 -0.142 0.000 1.091 208 I HN 0.861 nan 8.210 nan 0.000 0.467 209 G N -0.086 108.562 108.800 -0.253 0.000 2.424 209 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.214 209 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.214 209 G C 1.686 176.581 174.900 -0.007 0.000 1.202 209 G CA 0.720 45.715 45.100 -0.175 0.000 0.793 209 G HN 0.310 nan 8.290 nan 0.000 0.534 210 K N 0.244 120.626 120.400 -0.031 0.000 2.283 210 K HA 0.079 4.396 4.320 -0.005 0.000 0.202 210 K C 2.372 178.930 176.600 -0.071 0.000 1.048 210 K CA 0.640 56.920 56.287 -0.011 0.000 0.948 210 K CB -0.414 32.094 32.500 0.014 0.000 0.742 210 K HN 0.172 nan 8.250 nan 0.000 0.458 211 V N 0.623 120.451 119.914 -0.144 0.000 2.515 211 V HA -0.179 3.937 4.120 -0.005 0.000 0.250 211 V C 2.003 177.757 176.094 -0.566 0.000 1.058 211 V CA 1.350 63.395 62.300 -0.425 0.000 1.064 211 V CB -0.391 31.209 31.823 -0.372 0.000 0.675 211 V HN 0.344 nan 8.190 nan 0.000 0.461 212 M N -0.975 118.419 119.600 -0.344 0.000 2.514 212 M HA 0.037 4.514 4.480 -0.005 0.000 0.258 212 M C 1.971 178.012 176.300 -0.431 0.000 1.119 212 M CA 0.869 55.842 55.300 -0.545 0.000 1.111 212 M CB -0.687 31.675 32.600 -0.397 0.000 1.390 212 M HN 0.446 nan 8.290 nan 0.000 0.475 213 E N 1.031 121.158 120.200 -0.123 0.000 2.028 213 E HA -0.154 4.192 4.350 -0.005 0.000 0.190 213 E C 1.780 178.398 176.600 0.030 0.000 0.984 213 E CA 1.109 57.539 56.400 0.051 0.000 0.800 213 E CB 0.280 30.014 29.700 0.057 0.000 0.758 213 E HN 0.479 nan 8.360 nan 0.000 0.448 214 E N -0.414 119.753 120.200 -0.055 0.000 2.047 214 E HA -0.156 4.191 4.350 -0.005 0.000 0.191 214 E C 2.240 178.846 176.600 0.010 0.000 0.987 214 E CA 1.664 58.076 56.400 0.020 0.000 0.799 214 E CB -0.117 29.644 29.700 0.102 0.000 0.752 214 E HN 0.407 nan 8.360 nan 0.000 0.449 215 T N -0.813 113.588 114.554 -0.255 0.000 2.849 215 T HA -0.159 4.188 4.350 -0.005 0.000 0.270 215 T C 1.592 176.320 174.700 0.047 0.000 1.066 215 T CA 0.908 62.908 62.100 -0.167 0.000 1.130 215 T CB -0.300 68.314 68.868 -0.423 0.000 0.864 215 T HN -0.028 nan 8.240 nan 0.000 0.481 216 F N 2.266 122.228 119.950 0.020 0.000 2.270 216 F HA 0.178 4.702 4.527 -0.005 0.000 0.295 216 F C 3.001 178.827 175.800 0.043 0.000 1.087 216 F CA 0.313 58.327 58.000 0.025 0.000 1.365 216 F CB -0.891 38.105 39.000 -0.007 0.000 1.056 216 F HN 0.404 nan 8.300 nan 0.000 0.506 217 S N -1.028 114.825 115.700 0.254 0.000 2.436 217 S HA -0.208 4.258 4.470 -0.005 0.000 0.228 217 S C 2.018 176.712 174.600 0.157 0.000 1.014 217 S CA 0.574 58.872 58.200 0.163 0.000 0.950 217 S CB -1.098 62.182 63.200 0.134 0.000 0.784 217 S HN 0.442 nan 8.310 nan 0.000 0.504 218 Y N 1.879 122.231 120.300 0.086 0.000 2.184 218 Y HA 0.217 4.764 4.550 -0.005 0.000 0.290 218 Y C 1.924 177.860 175.900 0.061 0.000 1.129 218 Y CA 1.395 59.536 58.100 0.068 0.000 1.144 218 Y CB -0.265 38.245 38.460 0.083 0.000 0.995 218 Y HN 0.213 nan 8.280 nan 0.000 0.513 219 L N -0.590 120.699 121.223 0.110 0.000 2.162 219 L HA -0.050 4.287 4.340 -0.005 0.000 0.205 219 L C 1.584 178.452 176.870 -0.004 0.000 1.086 219 L CA 0.833 55.683 54.840 0.017 0.000 0.778 219 L CB -0.146 42.016 42.059 0.171 0.000 0.928 219 L HN 0.239 nan 8.230 nan 0.000 0.446 220 L N -1.088 120.167 121.223 0.053 0.000 2.808 220 L HA 0.223 4.560 4.340 -0.005 0.000 0.246 220 L C 2.192 179.059 176.870 -0.005 0.000 1.153 220 L CA -0.021 54.824 54.840 0.008 0.000 0.956 220 L CB 0.064 42.118 42.059 -0.008 0.000 1.270 220 L HN 0.139 nan 8.230 nan 0.000 0.528 221 G N 0.311 109.114 108.800 0.005 0.000 2.450 221 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.220 221 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.220 221 G C 1.780 176.668 174.900 -0.021 0.000 1.130 221 G CA 0.559 45.660 45.100 0.003 0.000 0.760 221 G HN 0.250 nan 8.290 nan 0.000 0.557 222 R N -1.036 119.439 120.500 -0.042 0.000 2.072 222 R HA 0.210 4.546 4.340 -0.005 0.000 0.214 222 R C 0.277 176.554 176.300 -0.039 0.000 1.168 222 R CA 0.448 56.522 56.100 -0.042 0.000 1.020 222 R CB 0.215 30.481 30.300 -0.057 0.000 0.914 222 R HN 0.046 nan 8.270 nan 0.000 0.449 223 K N 1.078 121.452 120.400 -0.044 0.000 2.281 223 K HA 0.314 4.631 4.320 -0.005 0.000 0.242 223 K C -0.980 175.595 176.600 -0.041 0.000 0.971 223 K CA -0.902 55.362 56.287 -0.038 0.000 0.834 223 K CB 1.844 34.322 32.500 -0.036 0.000 1.181 223 K HN -0.263 nan 8.250 nan 0.000 0.435 224 K N 2.508 122.883 120.400 -0.041 0.000 2.253 224 K HA 0.265 4.581 4.320 -0.005 0.000 0.277 224 K C -0.259 176.313 176.600 -0.047 0.000 1.053 224 K CA -0.361 55.896 56.287 -0.051 0.000 0.892 224 K CB 0.773 33.239 32.500 -0.058 0.000 1.102 224 K HN 0.529 nan 8.250 nan 0.000 0.469 225 R N 2.339 122.809 120.500 -0.050 0.000 2.698 225 R HA 0.564 4.901 4.340 -0.005 0.000 0.275 225 R C -2.882 173.378 176.300 -0.066 0.000 1.001 225 R CA -2.269 53.799 56.100 -0.053 0.000 0.896 225 R CB 0.671 30.948 30.300 -0.038 0.000 1.218 225 R HN 0.239 nan 8.270 nan 0.000 0.462 226 P HA 0.020 nan 4.420 nan 0.000 0.267 226 P C -0.547 176.731 177.300 -0.036 0.000 1.195 226 P CA 0.202 63.233 63.100 -0.115 0.000 0.773 226 P CB 0.436 31.972 31.700 -0.273 0.000 0.837 227 I N 1.511 122.100 120.570 0.031 0.000 2.404 227 I HA 0.289 4.456 4.170 -0.005 0.000 0.293 227 I C 0.121 176.355 176.117 0.195 0.000 0.992 227 I CA -0.580 60.779 61.300 0.099 0.000 1.149 227 I CB 1.340 39.394 38.000 0.090 0.000 1.315 227 I HN 0.394 nan 8.210 nan 0.000 0.446 228 H N 6.261 125.425 119.070 0.158 0.000 2.638 228 H HA 0.473 5.026 4.556 -0.006 0.000 0.303 228 H C -1.329 174.114 175.328 0.192 0.000 1.034 228 H CA -0.684 55.519 56.048 0.259 0.000 1.225 228 H CB 1.197 31.157 29.762 0.330 0.000 1.394 228 H HN 0.446 nan 8.280 nan 0.000 0.477 229 L N 4.530 125.690 121.223 -0.106 0.000 2.265 229 L HA 0.383 4.720 4.340 -0.005 0.000 0.288 229 L C -0.476 176.384 176.870 -0.016 0.000 1.058 229 L CA 0.116 54.960 54.840 0.008 0.000 0.809 229 L CB 1.218 43.292 42.059 0.025 0.000 1.179 229 L HN 0.568 nan 8.230 nan 0.000 0.429 230 S N 5.211 120.950 115.700 0.066 0.000 2.498 230 S HA 0.496 4.962 4.470 -0.005 0.000 0.324 230 S C -1.039 173.512 174.600 -0.081 0.000 1.071 230 S CA -0.397 57.793 58.200 -0.016 0.000 1.113 230 S CB 0.011 63.079 63.200 -0.220 0.000 0.976 230 S HN 0.416 nan 8.310 nan 0.000 0.462 231 F N 5.117 124.981 119.950 -0.143 0.000 2.347 231 F HA 0.412 4.936 4.527 -0.005 0.000 0.366 231 F C 0.107 175.776 175.800 -0.218 0.000 1.107 231 F CA -1.127 56.794 58.000 -0.132 0.000 1.058 231 F CB 0.705 39.658 39.000 -0.078 0.000 1.236 231 F HN 0.584 nan 8.300 nan 0.000 0.456 232 C N 7.217 126.467 119.300 -0.084 0.000 2.322 232 C HA 0.238 4.695 4.460 -0.005 0.000 0.343 232 C C 1.804 176.905 174.990 0.185 0.000 1.190 232 C CA -0.396 58.571 59.018 -0.085 0.000 1.704 232 C CB -0.915 26.818 27.740 -0.012 0.000 2.293 232 C HN 0.846 nan 8.230 nan 0.000 0.523 233 V N 5.141 125.191 119.914 0.227 0.000 2.613 233 V HA -0.225 3.892 4.120 -0.005 0.000 0.259 233 V C 2.099 178.334 176.094 0.234 0.000 1.099 233 V CA 2.632 65.092 62.300 0.266 0.000 1.115 233 V CB -0.510 31.395 31.823 0.137 0.000 0.686 233 V HN 1.031 nan 8.190 nan 0.000 0.481 234 D N -0.289 120.223 120.400 0.187 0.000 2.378 234 D HA 0.025 4.662 4.640 -0.005 0.000 0.227 234 D C 1.879 178.282 176.300 0.172 0.000 1.012 234 D CA 0.943 55.061 54.000 0.196 0.000 0.905 234 D CB -0.342 40.606 40.800 0.247 0.000 0.895 234 D HN 0.332 nan 8.370 nan 0.000 0.532 235 G N 0.319 109.206 108.800 0.144 0.000 2.402 235 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.216 235 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.216 235 G C 0.871 175.828 174.900 0.096 0.000 1.162 235 G CA 0.179 45.302 45.100 0.038 0.000 0.777 235 G HN 0.297 nan 8.290 nan 0.000 0.539 236 L N 0.323 121.669 121.223 0.205 0.000 2.468 236 L HA 0.266 4.603 4.340 -0.005 0.000 0.254 236 L C 0.467 177.477 176.870 0.233 0.000 1.171 236 L CA -0.901 54.067 54.840 0.214 0.000 0.809 236 L CB 0.483 42.700 42.059 0.263 0.000 1.155 236 L HN 0.105 nan 8.230 nan 0.000 0.473 237 D N 0.997 121.576 120.400 0.298 0.000 2.400 237 D HA 0.030 4.667 4.640 -0.005 0.000 0.238 237 D C -1.876 174.560 176.300 0.227 0.000 1.157 237 D CA -1.214 52.947 54.000 0.268 0.000 0.889 237 D CB 1.692 42.669 40.800 0.296 0.000 1.199 237 D HN 0.229 nan 8.370 nan 0.000 0.436 238 P HA -0.056 nan 4.420 nan 0.000 0.236 238 P C 0.804 178.096 177.300 -0.013 0.000 1.172 238 P CA 0.377 63.516 63.100 0.066 0.000 0.759 238 P CB 0.276 32.002 31.700 0.045 0.000 0.843 239 V N -2.617 117.242 119.914 -0.092 0.000 3.647 239 V HA 0.088 4.205 4.120 -0.005 0.000 0.279 239 V C 0.904 176.623 176.094 -0.626 0.000 1.314 239 V CA 1.132 63.206 62.300 -0.377 0.000 1.125 239 V CB -0.812 30.699 31.823 -0.520 0.000 0.907 239 V HN 0.083 nan 8.190 nan 0.000 0.434 240 F N -0.389 119.579 119.950 0.030 0.000 2.834 240 F HA 0.206 4.730 4.527 -0.005 0.000 0.332 240 F C 1.046 176.866 175.800 0.033 0.000 1.056 240 F CA 0.389 58.400 58.000 0.019 0.000 1.178 240 F CB 0.750 39.797 39.000 0.078 0.000 1.037 240 F HN 0.121 nan 8.300 nan 0.000 0.580 241 T N -1.579 113.095 114.554 0.199 0.000 3.298 241 T HA 0.265 4.612 4.350 -0.005 0.000 0.318 241 T C -2.351 172.405 174.700 0.093 0.000 1.165 241 T CA -1.439 60.746 62.100 0.142 0.000 1.557 241 T CB 1.398 70.372 68.868 0.178 0.000 0.898 241 T HN -0.179 nan 8.240 nan 0.000 0.585 242 P HA 0.168 nan 4.420 nan 0.000 0.221 242 P C 0.905 178.224 177.300 0.032 0.000 1.155 242 P CA 0.248 63.365 63.100 0.029 0.000 0.812 242 P CB -0.013 31.687 31.700 -0.001 0.000 0.801 243 A N 0.715 123.554 122.820 0.031 0.000 3.051 243 A HA 0.351 4.668 4.320 -0.005 0.000 0.257 243 A C -0.004 177.600 177.584 0.034 0.000 1.785 243 A CA 0.425 52.478 52.037 0.025 0.000 1.420 243 A CB -1.366 17.646 19.000 0.020 0.000 1.063 243 A HN 0.153 nan 8.150 nan 0.000 0.630 244 T N -1.413 113.165 114.554 0.040 0.000 2.900 244 T HA 0.508 4.855 4.350 -0.005 0.000 0.303 244 T C 1.396 176.118 174.700 0.035 0.000 1.142 244 T CA -0.080 62.047 62.100 0.046 0.000 1.007 244 T CB 1.738 70.654 68.868 0.079 0.000 1.156 244 T HN 0.337 nan 8.240 nan 0.000 0.490 245 G N 1.043 109.856 108.800 0.020 0.000 2.404 245 G HA2 0.001 3.957 3.960 -0.005 0.000 0.215 245 G HA3 0.001 3.957 3.960 -0.005 0.000 0.215 245 G C 0.496 175.411 174.900 0.025 0.000 1.174 245 G CA 0.549 45.649 45.100 -0.000 0.000 0.780 245 G HN 0.708 nan 8.290 nan 0.000 0.537 246 T N 2.771 117.356 114.554 0.053 0.000 3.336 246 T HA 0.461 4.808 4.350 -0.005 0.000 0.384 246 T C -2.723 172.072 174.700 0.159 0.000 1.704 246 T CA -1.221 60.928 62.100 0.081 0.000 1.334 246 T CB 1.917 70.782 68.868 -0.006 0.000 1.131 246 T HN 0.138 nan 8.240 nan 0.000 0.684 247 P HA 0.521 nan 4.420 nan 0.000 0.282 247 P C -0.931 176.444 177.300 0.124 0.000 1.249 247 P CA -0.532 62.643 63.100 0.125 0.000 0.806 247 P CB 1.546 33.295 31.700 0.082 0.000 0.984 248 V N 2.586 122.567 119.914 0.111 0.000 2.655 248 V HA 0.127 4.244 4.120 -0.005 0.000 0.301 248 V C 0.520 176.646 176.094 0.053 0.000 1.082 248 V CA -1.095 61.251 62.300 0.075 0.000 0.899 248 V CB 1.762 33.621 31.823 0.061 0.000 1.014 248 V HN 0.545 nan 8.190 nan 0.000 0.429 249 V N 1.689 121.629 119.914 0.043 0.000 2.814 249 V HA 0.548 4.665 4.120 -0.005 0.000 0.307 249 V C 1.215 177.331 176.094 0.037 0.000 1.089 249 V CA 0.964 63.287 62.300 0.039 0.000 1.212 249 V CB 0.204 32.043 31.823 0.027 0.000 0.912 249 V HN 2.242 nan 8.190 nan 0.000 0.497 250 G N 2.239 111.070 108.800 0.052 0.000 2.212 250 G HA2 0.015 3.971 3.960 -0.005 0.000 0.255 250 G HA3 0.015 3.971 3.960 -0.005 0.000 0.255 250 G C 0.441 175.377 174.900 0.060 0.000 1.062 250 G CA 0.202 45.334 45.100 0.053 0.000 0.815 250 G HN 1.827 nan 8.290 nan 0.000 0.497 251 G N -1.133 107.720 108.800 0.088 0.000 2.509 251 G HA2 0.639 4.596 3.960 -0.005 0.000 0.269 251 G HA3 0.639 4.596 3.960 -0.005 0.000 0.269 251 G C 0.437 175.394 174.900 0.096 0.000 1.416 251 G CA -1.115 44.036 45.100 0.086 0.000 1.052 251 G HN 0.723 nan 8.290 nan 0.000 0.542 252 L N 1.213 122.487 121.223 0.085 0.000 2.361 252 L HA 0.218 4.555 4.340 -0.005 0.000 0.278 252 L C 1.182 178.065 176.870 0.023 0.000 1.113 252 L CA -0.252 54.621 54.840 0.055 0.000 0.849 252 L CB 0.997 43.084 42.059 0.046 0.000 1.155 252 L HN 0.376 nan 8.230 nan 0.000 0.452 253 S N 1.343 117.020 115.700 -0.039 0.000 2.580 253 S HA -0.106 4.361 4.470 -0.005 0.000 0.261 253 S C 0.931 175.252 174.600 -0.464 0.000 1.366 253 S CA -0.051 57.996 58.200 -0.255 0.000 0.996 253 S CB 0.372 63.497 63.200 -0.125 0.000 0.902 253 S HN 0.532 nan 8.310 nan 0.000 0.566 254 Y N 2.494 122.089 120.300 -1.176 0.000 2.145 254 Y HA -0.121 4.426 4.550 -0.006 0.000 0.286 254 Y C 2.243 177.959 175.900 -0.308 0.000 1.145 254 Y CA 1.999 59.638 58.100 -0.768 0.000 1.148 254 Y CB -0.335 37.665 38.460 -0.767 0.000 0.981 254 Y HN 0.635 nan 8.280 nan 0.000 0.507 255 R N 0.404 120.746 120.500 -0.263 0.000 2.082 255 R HA -0.195 4.142 4.340 -0.005 0.000 0.234 255 R C 2.184 178.412 176.300 -0.120 0.000 1.136 255 R CA 2.156 58.138 56.100 -0.197 0.000 0.935 255 R CB -0.539 29.714 30.300 -0.079 0.000 0.842 255 R HN 0.478 nan 8.270 nan 0.000 0.430 256 E N -0.149 120.004 120.200 -0.079 0.000 2.209 256 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 256 E C 2.076 178.706 176.600 0.050 0.000 0.993 256 E CA 1.045 57.447 56.400 0.002 0.000 0.819 256 E CB -0.244 29.444 29.700 -0.020 0.000 0.745 256 E HN 0.555 nan 8.360 nan 0.000 0.477 257 G N 1.569 110.358 108.800 -0.019 0.000 2.404 257 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.215 257 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.215 257 G C 1.596 176.485 174.900 -0.019 0.000 1.174 257 G CA 0.403 45.536 45.100 0.055 0.000 0.780 257 G HN 0.084 nan 8.290 nan 0.000 0.537 258 L N -1.116 120.000 121.223 -0.178 0.000 2.056 258 L HA -0.027 4.309 4.340 -0.005 0.000 0.207 258 L C 2.562 179.379 176.870 -0.090 0.000 1.078 258 L CA 0.990 55.712 54.840 -0.197 0.000 0.749 258 L CB -0.537 41.330 42.059 -0.321 0.000 0.901 258 L HN 0.236 nan 8.230 nan 0.000 0.433 259 Y N 1.186 121.414 120.300 -0.120 0.000 2.102 259 Y HA -0.335 4.212 4.550 -0.005 0.000 0.280 259 Y C 2.432 178.311 175.900 -0.035 0.000 1.178 259 Y CA 1.691 59.749 58.100 -0.068 0.000 1.146 259 Y CB -0.250 38.170 38.460 -0.067 0.000 0.968 259 Y HN 0.015 nan 8.280 nan 0.000 0.504 260 I N -0.502 120.081 120.570 0.021 0.000 2.069 260 I HA -0.413 3.754 4.170 -0.005 0.000 0.237 260 I C 2.369 178.462 176.117 -0.040 0.000 1.053 260 I CA 2.371 63.667 61.300 -0.007 0.000 1.311 260 I CB -1.229 36.824 38.000 0.089 0.000 1.030 260 I HN 0.339 nan 8.210 nan 0.000 0.398 261 T N -1.639 112.903 114.554 -0.019 0.000 2.929 261 T HA -0.159 4.188 4.350 -0.005 0.000 0.271 261 T C 1.557 176.205 174.700 -0.086 0.000 1.085 261 T CA 1.198 63.264 62.100 -0.057 0.000 1.125 261 T CB -0.391 68.411 68.868 -0.110 0.000 0.874 261 T HN 0.439 nan 8.240 nan 0.000 0.494 262 E N 0.839 120.964 120.200 -0.126 0.000 2.028 262 E HA -0.092 4.254 4.350 -0.005 0.000 0.190 262 E C 2.555 179.118 176.600 -0.061 0.000 0.984 262 E CA 0.913 57.241 56.400 -0.120 0.000 0.800 262 E CB -0.006 29.580 29.700 -0.190 0.000 0.758 262 E HN 0.465 nan 8.360 nan 0.000 0.448 263 E N 0.833 120.941 120.200 -0.152 0.000 2.118 263 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 263 E C 2.174 178.864 176.600 0.149 0.000 0.992 263 E CA 0.847 57.244 56.400 -0.005 0.000 0.804 263 E CB -0.236 29.463 29.700 -0.002 0.000 0.741 263 E HN 0.389 nan 8.360 nan 0.000 0.458 264 I N 0.363 121.029 120.570 0.160 0.000 2.286 264 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 264 I C 2.518 178.641 176.117 0.010 0.000 1.115 264 I CA 1.122 62.513 61.300 0.151 0.000 1.392 264 I CB -0.465 37.594 38.000 0.099 0.000 1.065 264 I HN 0.064 nan 8.210 nan 0.000 0.418 265 Y N 2.467 122.705 120.300 -0.104 0.000 2.114 265 Y HA -0.266 4.281 4.550 -0.006 0.000 0.284 265 Y C 2.467 178.318 175.900 -0.081 0.000 1.143 265 Y CA 1.593 59.625 58.100 -0.113 0.000 1.135 265 Y CB -0.384 38.011 38.460 -0.109 0.000 0.980 265 Y HN -0.056 nan 8.280 nan 0.000 0.499 266 K N -0.528 119.815 120.400 -0.096 0.000 2.228 266 K HA -0.222 4.095 4.320 -0.005 0.000 0.205 266 K C 1.994 178.403 176.600 -0.318 0.000 1.045 266 K CA 1.944 58.111 56.287 -0.201 0.000 0.931 266 K CB -0.476 31.986 32.500 -0.064 0.000 0.727 266 K HN 0.648 nan 8.250 nan 0.000 0.458 267 T N -3.031 111.321 114.554 -0.337 0.000 3.023 267 T HA 0.037 4.383 4.350 -0.005 0.000 0.266 267 T C 1.456 175.980 174.700 -0.294 0.000 1.093 267 T CA 0.758 62.638 62.100 -0.367 0.000 1.129 267 T CB -0.090 68.518 68.868 -0.433 0.000 0.899 267 T HN 0.337 nan 8.240 nan 0.000 0.491 268 G N 1.088 109.692 108.800 -0.327 0.000 2.198 268 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.260 268 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.260 268 G C 0.466 175.278 174.900 -0.147 0.000 1.025 268 G CA 0.557 45.502 45.100 -0.259 0.000 0.769 268 G HN 0.592 nan 8.290 nan 0.000 0.507 269 L N -1.066 120.074 121.223 -0.138 0.000 2.966 269 L HA 0.369 4.706 4.340 -0.005 0.000 0.262 269 L C 1.177 178.028 176.870 -0.031 0.000 1.165 269 L CA -0.554 54.234 54.840 -0.088 0.000 0.978 269 L CB 0.370 42.361 42.059 -0.112 0.000 1.337 269 L HN 0.279 nan 8.230 nan 0.000 0.563 270 L N -0.051 121.160 121.223 -0.019 0.000 2.615 270 L HA -0.042 4.294 4.340 -0.005 0.000 0.271 270 L C 1.068 177.989 176.870 0.083 0.000 1.183 270 L CA 0.923 55.773 54.840 0.017 0.000 0.933 270 L CB 1.020 43.047 42.059 -0.054 0.000 1.199 270 L HN -0.053 nan 8.230 nan 0.000 0.487 271 S N 2.608 118.393 115.700 0.142 0.000 2.599 271 S HA 0.455 4.921 4.470 -0.005 0.000 0.236 271 S C 0.508 175.206 174.600 0.163 0.000 1.077 271 S CA 0.318 58.654 58.200 0.227 0.000 0.906 271 S CB 0.115 63.528 63.200 0.355 0.000 0.804 271 S HN 0.836 nan 8.310 nan 0.000 0.497 272 G N 1.230 110.136 108.800 0.178 0.000 2.662 272 G HA2 0.635 4.592 3.960 -0.005 0.000 0.302 272 G HA3 0.635 4.592 3.960 -0.005 0.000 0.302 272 G C -1.920 172.753 174.900 -0.378 0.000 1.389 272 G CA -0.386 44.613 45.100 -0.167 0.000 0.998 272 G HN 0.319 nan 8.290 nan 0.000 0.502 273 L N 1.825 122.901 121.223 -0.244 0.000 2.408 273 L HA 0.559 4.896 4.340 -0.005 0.000 0.268 273 L C -1.497 175.322 176.870 -0.086 0.000 0.986 273 L CA -0.843 53.904 54.840 -0.155 0.000 0.820 273 L CB 2.487 44.557 42.059 0.019 0.000 1.303 273 L HN 0.392 nan 8.230 nan 0.000 0.411 274 D N 5.836 126.212 120.400 -0.040 0.000 2.481 274 D HA 0.349 4.986 4.640 -0.005 0.000 0.246 274 D C -0.016 176.303 176.300 0.033 0.000 1.109 274 D CA -0.206 53.817 54.000 0.039 0.000 0.845 274 D CB 2.469 43.334 40.800 0.109 0.000 1.160 274 D HN 0.268 nan 8.370 nan 0.000 0.534 275 I N 3.379 123.960 120.570 0.018 0.000 2.517 275 I HA 0.150 4.317 4.170 -0.005 0.000 0.289 275 I C 0.258 176.367 176.117 -0.014 0.000 1.149 275 I CA -0.182 61.116 61.300 -0.004 0.000 1.189 275 I CB -0.406 37.583 38.000 -0.018 0.000 1.641 275 I HN 0.172 nan 8.210 nan 0.000 0.560 276 M N 2.432 121.989 119.600 -0.072 0.000 2.283 276 M HA 0.252 4.728 4.480 -0.005 0.000 0.314 276 M C 1.026 177.274 176.300 -0.086 0.000 1.153 276 M CA 0.078 55.315 55.300 -0.106 0.000 1.084 276 M CB 0.359 32.796 32.600 -0.272 0.000 1.468 276 M HN 0.262 nan 8.290 nan 0.000 0.474 277 E N -0.723 119.457 120.200 -0.032 0.000 2.586 277 E HA -0.139 4.207 4.350 -0.005 0.000 0.259 277 E C -1.067 175.542 176.600 0.014 0.000 1.107 277 E CA 0.257 56.657 56.400 0.000 0.000 0.754 277 E CB -2.018 27.685 29.700 0.005 0.000 1.335 277 E HN 0.474 nan 8.360 nan 0.000 0.411 278 V N 1.940 121.864 119.914 0.017 0.000 2.385 278 V HA 0.176 4.292 4.120 -0.005 0.000 0.269 278 V C 0.679 176.784 176.094 0.017 0.000 1.043 278 V CA -0.394 61.919 62.300 0.022 0.000 0.906 278 V CB 1.356 33.191 31.823 0.020 0.000 0.995 278 V HN 0.143 nan 8.190 nan 0.000 0.467 279 N N 7.362 126.071 118.700 0.015 0.000 2.558 279 N HA 0.359 5.096 4.740 -0.005 0.000 0.242 279 N C -2.042 173.472 175.510 0.006 0.000 0.979 279 N CA -1.903 51.150 53.050 0.006 0.000 0.931 279 N CB 2.412 40.898 38.487 -0.002 0.000 1.122 279 N HN 0.218 nan 8.380 nan 0.000 0.508 280 P HA -0.070 nan 4.420 nan 0.000 0.218 280 P C 1.204 178.504 177.300 0.000 0.000 1.149 280 P CA 1.324 64.427 63.100 0.004 0.000 0.817 280 P CB 0.200 31.903 31.700 0.005 0.000 0.785 281 T N -3.667 110.886 114.554 -0.003 0.000 3.085 281 T HA 0.019 4.366 4.350 -0.005 0.000 0.263 281 T C 1.475 176.172 174.700 -0.006 0.000 1.127 281 T CA 0.605 62.702 62.100 -0.005 0.000 1.103 281 T CB -0.989 67.874 68.868 -0.009 0.000 0.921 281 T HN 0.041 nan 8.240 nan 0.000 0.510 282 L N 1.038 122.259 121.223 -0.004 0.000 2.592 282 L HA 0.374 4.711 4.340 -0.005 0.000 0.227 282 L C 1.492 178.362 176.870 0.000 0.000 1.127 282 L CA -0.444 54.395 54.840 -0.002 0.000 0.884 282 L CB -0.179 41.879 42.059 -0.001 0.000 1.065 282 L HN 0.379 nan 8.230 nan 0.000 0.457 283 G N -0.192 108.608 108.800 -0.001 0.000 2.360 283 G HA2 0.072 4.029 3.960 -0.005 0.000 0.279 283 G HA3 0.072 4.029 3.960 -0.005 0.000 0.279 283 G C 0.661 175.558 174.900 -0.006 0.000 1.189 283 G CA -0.355 44.743 45.100 -0.002 0.000 0.941 283 G HN 0.179 nan 8.290 nan 0.000 0.445 284 K N 0.412 120.808 120.400 -0.007 0.000 2.281 284 K HA -0.058 4.258 4.320 -0.005 0.000 0.203 284 K C 1.308 177.902 176.600 -0.011 0.000 1.046 284 K CA 1.447 57.728 56.287 -0.009 0.000 0.938 284 K CB -0.012 32.481 32.500 -0.011 0.000 0.737 284 K HN 0.687 nan 8.250 nan 0.000 0.458 285 T N -4.607 109.940 114.554 -0.012 0.000 2.894 285 T HA 0.244 4.591 4.350 -0.005 0.000 0.309 285 T C -2.683 172.010 174.700 -0.012 0.000 1.208 285 T CA -1.887 60.205 62.100 -0.013 0.000 1.016 285 T CB 2.043 70.901 68.868 -0.017 0.000 1.192 285 T HN -0.332 nan 8.240 nan 0.000 0.491 286 P HA -0.112 nan 4.420 nan 0.000 0.220 286 P C 1.324 178.616 177.300 -0.012 0.000 1.144 286 P CA 1.236 64.331 63.100 -0.010 0.000 0.800 286 P CB 0.203 31.897 31.700 -0.009 0.000 0.772 287 E N 1.131 121.321 120.200 -0.016 0.000 2.001 287 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 287 E C 1.816 178.402 176.600 -0.023 0.000 1.002 287 E CA 1.707 58.094 56.400 -0.022 0.000 0.819 287 E CB -1.201 28.483 29.700 -0.027 0.000 0.769 287 E HN 0.201 nan 8.360 nan 0.000 0.454 288 E N -0.140 120.045 120.200 -0.024 0.000 2.187 288 E HA -0.193 4.153 4.350 -0.005 0.000 0.199 288 E C 2.192 178.786 176.600 -0.010 0.000 1.004 288 E CA 1.483 57.869 56.400 -0.023 0.000 0.813 288 E CB -0.123 29.564 29.700 -0.021 0.000 0.736 288 E HN 0.208 nan 8.360 nan 0.000 0.468 289 V N 0.750 120.660 119.914 -0.008 0.000 2.453 289 V HA -0.179 3.938 4.120 -0.005 0.000 0.247 289 V C 2.268 178.361 176.094 -0.002 0.000 1.048 289 V CA 1.874 64.173 62.300 -0.002 0.000 1.049 289 V CB -0.384 31.438 31.823 -0.002 0.000 0.672 289 V HN 0.285 nan 8.190 nan 0.000 0.457 290 T N -0.747 113.803 114.554 -0.007 0.000 2.857 290 T HA -0.136 4.211 4.350 -0.005 0.000 0.266 290 T C 2.071 176.765 174.700 -0.011 0.000 1.048 290 T CA 1.258 63.352 62.100 -0.009 0.000 1.139 290 T CB -0.133 68.727 68.868 -0.013 0.000 0.874 290 T HN 0.324 nan 8.240 nan 0.000 0.455 291 R N 0.496 120.986 120.500 -0.017 0.000 2.070 291 R HA -0.113 4.223 4.340 -0.005 0.000 0.232 291 R C 2.539 178.839 176.300 0.001 0.000 1.138 291 R CA 1.865 57.951 56.100 -0.023 0.000 0.936 291 R CB -0.637 29.640 30.300 -0.038 0.000 0.839 291 R HN 0.252 nan 8.270 nan 0.000 0.429 292 T N 0.371 114.934 114.554 0.016 0.000 2.737 292 T HA -0.125 4.222 4.350 -0.005 0.000 0.269 292 T C 1.754 176.473 174.700 0.031 0.000 1.040 292 T CA 1.468 63.590 62.100 0.038 0.000 1.142 292 T CB -0.101 68.790 68.868 0.037 0.000 0.861 292 T HN 0.048 nan 8.240 nan 0.000 0.456 293 V N 1.846 121.770 119.914 0.017 0.000 2.407 293 V HA -0.099 4.018 4.120 -0.005 0.000 0.245 293 V C 2.387 178.489 176.094 0.013 0.000 1.041 293 V CA 1.255 63.562 62.300 0.012 0.000 1.040 293 V CB -0.522 31.305 31.823 0.007 0.000 0.671 293 V HN 0.401 nan 8.190 nan 0.000 0.455 294 N N 0.651 119.357 118.700 0.011 0.000 2.069 294 N HA -0.168 4.569 4.740 -0.005 0.000 0.191 294 N C 2.034 177.571 175.510 0.044 0.000 1.031 294 N CA 2.144 55.203 53.050 0.016 0.000 0.852 294 N CB -0.772 37.713 38.487 -0.003 0.000 1.018 294 N HN 0.601 nan 8.380 nan 0.000 0.423 295 T N -1.781 112.806 114.554 0.055 0.000 3.163 295 T HA 0.210 4.557 4.350 -0.005 0.000 0.260 295 T C 1.508 176.252 174.700 0.074 0.000 1.156 295 T CA 0.891 63.082 62.100 0.151 0.000 1.072 295 T CB -0.073 68.903 68.868 0.181 0.000 0.937 295 T HN 0.184 nan 8.240 nan 0.000 0.528 296 A N 0.369 123.198 122.820 0.015 0.000 1.924 296 A HA 0.367 4.684 4.320 -0.005 0.000 0.211 296 A C 2.432 179.979 177.584 -0.063 0.000 1.198 296 A CA 0.686 52.691 52.037 -0.052 0.000 0.657 296 A CB -0.536 18.448 19.000 -0.028 0.000 0.852 296 A HN 0.385 nan 8.150 nan 0.000 0.454 297 V N 0.309 120.212 119.914 -0.018 0.000 2.307 297 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 297 V C 3.079 179.167 176.094 -0.009 0.000 1.045 297 V CA 1.913 64.206 62.300 -0.010 0.000 1.024 297 V CB -1.098 30.728 31.823 0.005 0.000 0.651 297 V HN 0.581 nan 8.190 nan 0.000 0.449 298 A N -0.040 122.792 122.820 0.019 0.000 1.892 298 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 298 A C 2.179 179.732 177.584 -0.052 0.000 1.188 298 A CA 2.183 54.239 52.037 0.032 0.000 0.631 298 A CB -0.654 18.446 19.000 0.166 0.000 0.822 298 A HN 0.528 nan 8.150 nan 0.000 0.447 299 L N -0.744 120.410 121.223 -0.115 0.000 2.131 299 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 299 L C 2.600 179.357 176.870 -0.187 0.000 1.092 299 L CA 1.635 56.338 54.840 -0.229 0.000 0.759 299 L CB -0.877 40.910 42.059 -0.454 0.000 0.903 299 L HN 0.367 nan 8.230 nan 0.000 0.435 300 T N -0.077 114.408 114.554 -0.115 0.000 2.951 300 T HA -0.048 4.299 4.350 -0.005 0.000 0.268 300 T C 1.912 176.674 174.700 0.102 0.000 1.073 300 T CA 0.903 62.998 62.100 -0.008 0.000 1.134 300 T CB -0.040 68.841 68.868 0.021 0.000 0.884 300 T HN 0.215 nan 8.240 nan 0.000 0.479 301 L N 0.388 121.629 121.223 0.031 0.000 2.270 301 L HA 0.100 4.437 4.340 -0.005 0.000 0.210 301 L C 2.763 179.619 176.870 -0.022 0.000 1.104 301 L CA 0.450 55.321 54.840 0.052 0.000 0.804 301 L CB -0.296 41.771 42.059 0.014 0.000 0.937 301 L HN 0.232 nan 8.230 nan 0.000 0.450 302 S N -0.677 114.962 115.700 -0.100 0.000 2.387 302 S HA -0.171 4.296 4.470 -0.005 0.000 0.226 302 S C 1.985 176.443 174.600 -0.237 0.000 1.026 302 S CA 1.081 59.182 58.200 -0.165 0.000 0.972 302 S CB -0.204 62.897 63.200 -0.165 0.000 0.814 302 S HN 0.538 nan 8.310 nan 0.000 0.477 303 C N 0.918 120.018 119.300 -0.333 0.000 2.466 303 C HA 0.147 4.604 4.460 -0.005 0.000 0.283 303 C C 0.810 175.261 174.990 -0.900 0.000 1.472 303 C CA 0.030 58.693 59.018 -0.593 0.000 1.765 303 C CB -1.876 25.373 27.740 -0.819 0.000 1.724 303 C HN 0.559 nan 8.230 nan 0.000 0.560 304 F N 0.079 119.961 119.950 -0.114 0.000 2.881 304 F HA 0.478 5.003 4.527 -0.004 0.000 0.343 304 F C 1.370 177.042 175.800 -0.214 0.000 1.233 304 F CA 0.308 58.223 58.000 -0.142 0.000 1.262 304 F CB -0.155 38.677 39.000 -0.280 0.000 0.980 304 F HN 0.227 nan 8.300 nan 0.000 0.506 305 G N -0.406 108.044 108.800 -0.584 0.000 2.490 305 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.214 305 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.214 305 G C 0.569 175.203 174.900 -0.444 0.000 1.151 305 G CA -0.163 44.424 45.100 -0.855 0.000 0.684 305 G HN 0.183 nan 8.290 nan 0.000 0.518 306 T N 3.936 118.360 114.554 -0.218 0.000 2.666 306 T HA 0.342 4.689 4.350 -0.005 0.000 0.265 306 T C 0.554 175.166 174.700 -0.145 0.000 1.009 306 T CA 1.063 63.083 62.100 -0.133 0.000 1.238 306 T CB 0.154 68.981 68.868 -0.067 0.000 0.969 306 T HN 0.526 nan 8.240 nan 0.000 0.515 307 K N 2.661 122.986 120.400 -0.125 0.000 2.106 307 K HA 0.379 4.696 4.320 -0.005 0.000 0.246 307 K C 1.322 177.890 176.600 -0.053 0.000 0.987 307 K CA -0.960 55.271 56.287 -0.093 0.000 0.904 307 K CB 1.269 33.725 32.500 -0.074 0.000 1.071 307 K HN 0.355 nan 8.250 nan 0.000 0.453 308 R N 1.073 121.550 120.500 -0.037 0.000 2.200 308 R HA -0.098 4.239 4.340 -0.005 0.000 0.208 308 R C 1.653 177.953 176.300 -0.001 0.000 1.033 308 R CA 1.107 57.198 56.100 -0.015 0.000 1.000 308 R CB 0.157 30.451 30.300 -0.010 0.000 0.906 308 R HN 0.717 nan 8.270 nan 0.000 0.462 309 E N -0.107 120.094 120.200 0.001 0.000 2.358 309 E HA 0.076 4.423 4.350 -0.005 0.000 0.195 309 E C 0.641 177.246 176.600 0.009 0.000 1.010 309 E CA 0.547 56.954 56.400 0.011 0.000 0.856 309 E CB 0.246 29.957 29.700 0.019 0.000 0.795 309 E HN 0.197 nan 8.360 nan 0.000 0.504 310 G N 0.106 108.905 108.800 -0.001 0.000 2.408 310 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.682 310 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.682 310 G C -1.572 173.327 174.900 -0.000 0.000 1.303 310 G CA -0.451 44.648 45.100 -0.001 0.000 0.966 310 G HN 0.137 nan 8.290 nan 0.000 0.560 311 N N 0.034 118.735 118.700 0.002 0.000 2.416 311 N HA 0.670 5.407 4.740 -0.005 0.000 0.276 311 N C -1.220 174.315 175.510 0.042 0.000 1.261 311 N CA -0.385 52.655 53.050 -0.017 0.000 0.790 311 N CB 2.114 40.572 38.487 -0.047 0.000 1.554 311 N HN 1.013 nan 8.380 nan 0.000 0.481 312 H N -1.404 117.658 119.070 -0.012 0.000 3.085 312 H HA 0.308 4.861 4.556 -0.005 0.000 0.356 312 H C -1.344 174.061 175.328 0.128 0.000 1.178 312 H CA -0.659 55.400 56.048 0.018 0.000 1.214 312 H CB 1.545 31.275 29.762 -0.053 0.000 1.881 312 H HN 0.269 nan 8.280 nan 0.000 0.538 313 K N 3.296 123.887 120.400 0.318 0.000 2.383 313 K HA 0.212 4.529 4.320 -0.005 0.000 0.286 313 K C -2.346 174.378 176.600 0.206 0.000 1.051 313 K CA -1.309 55.095 56.287 0.195 0.000 0.974 313 K CB 0.428 33.036 32.500 0.181 0.000 0.968 313 K HN 0.364 nan 8.250 nan 0.000 0.475 314 P HA -0.096 nan 4.420 nan 0.000 0.267 314 P C -0.642 176.698 177.300 0.068 0.000 1.201 314 P CA 0.586 63.735 63.100 0.082 0.000 0.775 314 P CB 0.421 32.135 31.700 0.022 0.000 0.854 315 E N -2.273 117.963 120.200 0.061 0.000 3.680 315 E HA -0.198 4.149 4.350 -0.005 0.000 0.309 315 E C -0.480 176.105 176.600 -0.026 0.000 0.793 315 E CA 1.203 57.613 56.400 0.017 0.000 1.083 315 E CB -1.925 27.776 29.700 0.001 0.000 1.548 315 E HN 0.425 nan 8.360 nan 0.000 0.456 316 T N 1.152 115.683 114.554 -0.038 0.000 2.753 316 T HA 0.249 4.596 4.350 -0.005 0.000 0.297 316 T C -0.565 173.962 174.700 -0.289 0.000 0.981 316 T CA -0.534 61.422 62.100 -0.239 0.000 0.956 316 T CB 0.969 69.579 68.868 -0.429 0.000 0.936 316 T HN 0.089 nan 8.240 nan 0.000 0.463 317 D N 2.155 122.419 120.400 -0.226 0.000 2.393 317 D HA 0.140 4.776 4.640 -0.005 0.000 0.232 317 D C 0.179 176.372 176.300 -0.177 0.000 1.192 317 D CA -0.412 53.516 54.000 -0.121 0.000 0.882 317 D CB 0.273 41.036 40.800 -0.061 0.000 1.038 317 D HN 0.498 nan 8.370 nan 0.000 0.499 318 Y N 2.543 122.828 120.300 -0.025 0.000 2.619 318 Y HA 0.114 4.661 4.550 -0.005 0.000 0.308 318 Y C 0.606 176.494 175.900 -0.021 0.000 1.192 318 Y CA 0.200 58.287 58.100 -0.022 0.000 1.319 318 Y CB -0.078 38.360 38.460 -0.036 0.000 1.030 318 Y HN 0.308 nan 8.280 nan 0.000 0.517 319 L N 0.000 121.268 121.223 0.075 0.000 2.949 319 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 319 L CA 0.000 54.867 54.840 0.045 0.000 0.813 319 L CB 0.000 42.079 42.059 0.033 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502