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 2rla_1_A 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 PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVPLTLSCFG DATA SEQUENCE TKR 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 0.000 176.707 176.600 0.179 0.000 0.988 6 K CA 0.000 56.366 56.287 0.132 0.000 0.838 6 K CB 0.000 32.515 32.500 0.026 0.000 1.064 7 P HA 0.661 nan 4.420 nan 0.000 0.296 7 P C -0.787 176.511 177.300 -0.003 0.000 1.310 7 P CA -0.693 62.440 63.100 0.055 0.000 0.900 7 P CB 1.581 33.295 31.700 0.024 0.000 1.111 8 I N 0.973 121.494 120.570 -0.081 0.000 2.412 8 I HA 0.477 4.643 4.170 -0.006 0.000 0.296 8 I C 0.402 176.466 176.117 -0.088 0.000 0.987 8 I CA -0.730 60.468 61.300 -0.169 0.000 1.180 8 I CB 1.654 39.410 38.000 -0.407 0.000 1.340 8 I HN 0.279 nan 8.210 nan 0.000 0.455 9 E N 5.971 126.142 120.200 -0.049 0.000 2.191 9 E HA 0.558 4.904 4.350 -0.006 0.000 0.274 9 E C -1.280 175.317 176.600 -0.005 0.000 0.948 9 E CA -0.495 55.904 56.400 -0.001 0.000 0.802 9 E CB 1.504 31.224 29.700 0.034 0.000 1.137 9 E HN 0.472 nan 8.360 nan 0.000 0.397 10 I N 5.575 126.155 120.570 0.016 0.000 2.354 10 I HA 0.307 4.473 4.170 -0.006 0.000 0.286 10 I C -0.561 175.573 176.117 0.029 0.000 1.007 10 I CA -0.726 60.583 61.300 0.015 0.000 1.167 10 I CB 0.828 38.834 38.000 0.010 0.000 1.320 10 I HN 0.503 nan 8.210 nan 0.000 0.458 11 I N 4.637 125.207 120.570 0.001 0.000 2.577 11 I HA 0.458 4.625 4.170 -0.006 0.000 0.300 11 I C 0.848 176.959 176.117 -0.010 0.000 0.990 11 I CA -0.047 61.218 61.300 -0.059 0.000 1.283 11 I CB 1.517 39.437 38.000 -0.134 0.000 1.411 11 I HN 0.553 nan 8.210 nan 0.000 0.515 12 G N 3.512 112.305 108.800 -0.011 0.000 2.533 12 G HA2 0.646 4.602 3.960 -0.006 0.000 0.310 12 G HA3 0.646 4.602 3.960 -0.006 0.000 0.310 12 G C -0.818 174.145 174.900 0.106 0.000 1.266 12 G CA -0.469 44.661 45.100 0.050 0.000 0.967 12 G HN 0.766 nan 8.290 nan 0.000 0.493 13 A N 5.257 128.175 122.820 0.164 0.000 2.923 13 A HA 0.685 5.001 4.320 -0.006 0.000 0.343 13 A C -2.400 175.347 177.584 0.272 0.000 1.199 13 A CA -1.425 50.808 52.037 0.327 0.000 0.878 13 A CB 0.786 19.913 19.000 0.213 0.000 1.104 13 A HN 0.469 nan 8.150 nan 0.000 0.483 14 P HA 0.465 nan 4.420 nan 0.000 0.276 14 P C -0.999 176.484 177.300 0.306 0.000 1.243 14 P CA 0.179 63.429 63.100 0.250 0.000 0.768 14 P CB 0.509 32.340 31.700 0.218 0.000 0.856 15 F N 1.925 121.847 119.950 -0.048 0.000 2.669 15 F HA 0.189 4.713 4.527 -0.006 0.000 0.315 15 F C 0.390 176.148 175.800 -0.070 0.000 1.109 15 F CA -0.175 57.753 58.000 -0.120 0.000 1.028 15 F CB 1.607 40.424 39.000 -0.306 0.000 1.287 15 F HN 0.117 nan 8.300 nan 0.000 0.452 16 S N 1.897 117.426 115.700 -0.286 0.000 2.554 16 S HA 0.051 4.518 4.470 -0.006 0.000 0.227 16 S C 1.446 175.931 174.600 -0.190 0.000 1.050 16 S CA -0.186 57.909 58.200 -0.176 0.000 0.927 16 S CB 0.232 63.334 63.200 -0.163 0.000 0.859 16 S HN 0.536 nan 8.310 nan 0.000 0.494 17 K N 2.225 122.336 120.400 -0.482 0.000 2.293 17 K HA -0.050 4.266 4.320 -0.006 0.000 0.204 17 K C 1.844 178.494 176.600 0.083 0.000 1.045 17 K CA 1.243 57.376 56.287 -0.257 0.000 0.933 17 K CB -0.982 31.234 32.500 -0.474 0.000 0.736 17 K HN 0.422 nan 8.250 nan 0.000 0.463 18 G N 0.062 108.993 108.800 0.220 0.000 2.443 18 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.219 18 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.219 18 G C 0.271 175.340 174.900 0.281 0.000 1.131 18 G CA 0.763 46.035 45.100 0.287 0.000 0.775 18 G HN 0.451 nan 8.290 nan 0.000 0.547 19 Q N -1.495 118.391 119.800 0.144 0.000 2.544 19 Q HA 0.486 4.822 4.340 -0.006 0.000 0.291 19 Q C -2.587 173.442 176.000 0.047 0.000 1.068 19 Q CA -1.982 53.912 55.803 0.153 0.000 0.785 19 Q CB 1.625 30.353 28.738 -0.017 0.000 1.481 19 Q HN -0.070 nan 8.270 nan 0.000 0.430 20 P HA 0.041 nan 4.420 nan 0.000 0.249 20 P C -0.680 176.622 177.300 0.003 0.000 1.241 20 P CA 0.330 63.444 63.100 0.024 0.000 0.781 20 P CB 0.480 32.203 31.700 0.039 0.000 1.088 21 R N -0.697 119.797 120.500 -0.011 0.000 2.828 21 R HA 0.662 4.998 4.340 -0.006 0.000 0.264 21 R C 0.889 177.171 176.300 -0.030 0.000 1.022 21 R CA -0.664 55.426 56.100 -0.015 0.000 1.021 21 R CB 1.126 31.418 30.300 -0.012 0.000 1.163 21 R HN -0.058 nan 8.270 nan 0.000 0.494 22 G N -1.380 107.406 108.800 -0.024 0.000 2.642 22 G HA2 0.440 4.397 3.960 -0.006 0.000 0.291 22 G HA3 0.440 4.397 3.960 -0.006 0.000 0.291 22 G C 0.480 175.366 174.900 -0.022 0.000 1.345 22 G CA -0.381 44.701 45.100 -0.030 0.000 1.043 22 G HN 0.706 nan 8.290 nan 0.000 0.528 23 G N -2.217 106.572 108.800 -0.018 0.000 2.257 23 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.267 23 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.267 23 G C 1.358 176.256 174.900 -0.003 0.000 0.984 23 G CA 1.216 46.312 45.100 -0.007 0.000 0.626 23 G HN 1.255 nan 8.290 nan 0.000 0.540 24 V N 1.274 121.180 119.914 -0.013 0.000 2.594 24 V HA -0.114 4.002 4.120 -0.006 0.000 0.253 24 V C 2.481 178.586 176.094 0.019 0.000 1.069 24 V CA 2.761 65.059 62.300 -0.004 0.000 1.082 24 V CB -0.452 31.358 31.823 -0.021 0.000 0.680 24 V HN 0.725 nan 8.190 nan 0.000 0.469 25 E N 0.637 120.847 120.200 0.018 0.000 2.511 25 E HA -0.094 4.252 4.350 -0.006 0.000 0.196 25 E C 1.594 178.227 176.600 0.055 0.000 1.066 25 E CA 0.525 56.958 56.400 0.054 0.000 0.871 25 E CB -0.426 29.303 29.700 0.049 0.000 0.863 25 E HN 0.565 nan 8.360 nan 0.000 0.520 26 K N 0.431 120.852 120.400 0.034 0.000 2.367 26 K HA 0.188 4.504 4.320 -0.006 0.000 0.194 26 K C 1.926 178.544 176.600 0.031 0.000 1.027 26 K CA 0.387 56.694 56.287 0.032 0.000 1.075 26 K CB 0.366 32.879 32.500 0.021 0.000 0.845 26 K HN 0.236 nan 8.250 nan 0.000 0.529 27 G N 3.362 112.181 108.800 0.031 0.000 2.476 27 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.218 27 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.218 27 G C -0.679 174.238 174.900 0.029 0.000 1.164 27 G CA 0.711 45.826 45.100 0.025 0.000 0.768 27 G HN 0.226 nan 8.290 nan 0.000 0.560 28 P HA -0.070 nan 4.420 nan 0.000 0.216 28 P C 1.953 179.274 177.300 0.035 0.000 1.150 28 P CA 2.014 65.139 63.100 0.042 0.000 0.837 28 P CB -0.163 31.573 31.700 0.060 0.000 0.786 29 A N 0.249 123.090 122.820 0.036 0.000 2.014 29 A HA 0.078 4.394 4.320 -0.006 0.000 0.218 29 A C 2.476 180.074 177.584 0.023 0.000 1.163 29 A CA 1.608 53.662 52.037 0.029 0.000 0.652 29 A CB -1.350 17.668 19.000 0.030 0.000 0.808 29 A HN 0.224 nan 8.150 nan 0.000 0.449 30 A N 0.268 123.100 122.820 0.021 0.000 1.877 30 A HA -0.045 4.271 4.320 -0.006 0.000 0.216 30 A C 2.060 179.653 177.584 0.015 0.000 1.186 30 A CA 1.560 53.607 52.037 0.017 0.000 0.620 30 A CB -0.624 18.385 19.000 0.016 0.000 0.822 30 A HN 0.511 nan 8.150 nan 0.000 0.443 31 L N -1.647 119.585 121.223 0.014 0.000 2.240 31 L HA -0.006 4.331 4.340 -0.006 0.000 0.211 31 L C 2.675 179.553 176.870 0.014 0.000 1.106 31 L CA 0.830 55.677 54.840 0.011 0.000 0.793 31 L CB -0.460 41.603 42.059 0.007 0.000 0.927 31 L HN 0.257 nan 8.230 nan 0.000 0.446 32 R N 0.345 120.855 120.500 0.017 0.000 2.062 32 R HA -0.034 4.303 4.340 -0.006 0.000 0.226 32 R C 2.286 178.595 176.300 0.015 0.000 1.125 32 R CA 0.707 56.818 56.100 0.017 0.000 0.966 32 R CB -0.047 30.265 30.300 0.020 0.000 0.861 32 R HN 0.197 nan 8.270 nan 0.000 0.433 33 K N 0.459 120.868 120.400 0.015 0.000 2.152 33 K HA -0.112 4.204 4.320 -0.006 0.000 0.206 33 K C 1.846 178.454 176.600 0.012 0.000 1.048 33 K CA 1.295 57.590 56.287 0.013 0.000 0.933 33 K CB -0.134 32.374 32.500 0.013 0.000 0.721 33 K HN 0.144 nan 8.250 nan 0.000 0.447 34 A N 0.271 123.098 122.820 0.012 0.000 2.172 34 A HA 0.068 4.384 4.320 -0.006 0.000 0.216 34 A C 1.330 178.921 177.584 0.012 0.000 1.154 34 A CA 1.335 53.379 52.037 0.012 0.000 0.701 34 A CB -0.257 18.750 19.000 0.012 0.000 0.789 34 A HN 0.424 nan 8.150 nan 0.000 0.465 35 G N -1.692 107.115 108.800 0.012 0.000 2.141 35 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.195 35 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.195 35 G C 0.550 175.458 174.900 0.013 0.000 1.012 35 G CA 0.421 45.528 45.100 0.012 0.000 0.696 35 G HN 0.772 nan 8.290 nan 0.000 0.508 36 L N 0.871 122.102 121.223 0.013 0.000 1.943 36 L HA 0.018 4.354 4.340 -0.006 0.000 0.215 36 L C 2.870 179.750 176.870 0.017 0.000 1.074 36 L CA 3.011 57.861 54.840 0.016 0.000 0.759 36 L CB -1.152 40.918 42.059 0.017 0.000 0.888 36 L HN 0.468 nan 8.230 nan 0.000 0.433 37 V N -0.001 119.920 119.914 0.012 0.000 2.380 37 V HA -0.278 3.838 4.120 -0.006 0.000 0.251 37 V C 2.571 178.668 176.094 0.005 0.000 1.063 37 V CA 1.874 64.177 62.300 0.004 0.000 1.055 37 V CB -1.042 30.784 31.823 0.004 0.000 0.657 37 V HN 0.456 nan 8.190 nan 0.000 0.455 38 E N 0.443 120.648 120.200 0.009 0.000 2.072 38 E HA -0.132 4.214 4.350 -0.006 0.000 0.191 38 E C 2.172 178.779 176.600 0.013 0.000 0.985 38 E CA 1.037 57.442 56.400 0.009 0.000 0.801 38 E CB -0.307 29.398 29.700 0.009 0.000 0.750 38 E HN 0.551 nan 8.360 nan 0.000 0.452 39 K N -0.068 120.341 120.400 0.016 0.000 2.418 39 K HA 0.117 4.433 4.320 -0.006 0.000 0.195 39 K C 1.766 178.384 176.600 0.030 0.000 1.035 39 K CA 0.178 56.477 56.287 0.021 0.000 1.003 39 K CB 0.203 32.716 32.500 0.020 0.000 0.793 39 K HN 0.123 nan 8.250 nan 0.000 0.494 40 L N 0.598 121.837 121.223 0.026 0.000 2.253 40 L HA -0.051 4.285 4.340 -0.006 0.000 0.205 40 L C 1.872 178.756 176.870 0.023 0.000 1.078 40 L CA 0.603 55.459 54.840 0.027 0.000 0.805 40 L CB 0.054 42.110 42.059 -0.005 0.000 0.963 40 L HN 0.043 nan 8.230 nan 0.000 0.459 41 K N 0.432 120.840 120.400 0.014 0.000 2.113 41 K HA -0.245 4.071 4.320 -0.006 0.000 0.208 41 K C 1.288 177.906 176.600 0.031 0.000 1.047 41 K CA 1.301 57.598 56.287 0.016 0.000 0.928 41 K CB -0.263 32.243 32.500 0.010 0.000 0.716 41 K HN 0.268 nan 8.250 nan 0.000 0.446 42 E N 1.248 121.468 120.200 0.034 0.000 2.335 42 E HA -0.038 4.308 4.350 -0.006 0.000 0.191 42 E C 0.067 176.700 176.600 0.056 0.000 1.150 42 E CA 0.021 56.443 56.400 0.036 0.000 1.001 42 E CB 0.018 29.734 29.700 0.027 0.000 1.127 42 E HN 0.341 nan 8.360 nan 0.000 0.462 43 T N -3.679 110.928 114.554 0.089 0.000 2.919 43 T HA 0.138 4.484 4.350 -0.006 0.000 0.282 43 T C 1.171 175.943 174.700 0.120 0.000 1.020 43 T CA -0.744 61.442 62.100 0.143 0.000 0.994 43 T CB 1.218 70.251 68.868 0.276 0.000 1.180 43 T HN 0.166 nan 8.240 nan 0.000 0.566 44 E N -0.682 119.584 120.200 0.110 0.000 2.409 44 E HA -0.078 4.268 4.350 -0.006 0.000 0.198 44 E C -0.561 175.972 176.600 -0.112 0.000 1.024 44 E CA 0.402 56.781 56.400 -0.035 0.000 0.861 44 E CB -0.356 29.273 29.700 -0.118 0.000 0.788 44 E HN 0.672 nan 8.360 nan 0.000 0.521 45 Y N 1.499 121.808 120.300 0.014 0.000 2.316 45 Y HA 0.234 4.780 4.550 -0.007 0.000 0.324 45 Y C 0.671 176.539 175.900 -0.054 0.000 1.267 45 Y CA -0.758 57.322 58.100 -0.033 0.000 1.311 45 Y CB 0.713 39.116 38.460 -0.095 0.000 1.267 45 Y HN -0.094 nan 8.280 nan 0.000 0.516 46 N N 1.040 119.803 118.700 0.105 0.000 2.444 46 N HA 0.291 5.027 4.740 -0.006 0.000 0.262 46 N C -1.581 173.933 175.510 0.006 0.000 0.974 46 N CA -0.364 52.707 53.050 0.034 0.000 0.933 46 N CB 2.060 40.556 38.487 0.016 0.000 1.137 46 N HN 0.214 nan 8.380 nan 0.000 0.498 47 V N 3.709 123.615 119.914 -0.013 0.000 2.364 47 V HA 0.316 4.432 4.120 -0.006 0.000 0.272 47 V C 0.482 176.562 176.094 -0.024 0.000 1.036 47 V CA -0.550 61.727 62.300 -0.040 0.000 0.880 47 V CB 0.561 32.356 31.823 -0.047 0.000 0.991 47 V HN 0.499 nan 8.190 nan 0.000 0.460 48 R N 2.973 123.459 120.500 -0.023 0.000 2.598 48 R HA 0.568 4.904 4.340 -0.006 0.000 0.279 48 R C -0.862 175.439 176.300 0.002 0.000 0.984 48 R CA -0.849 55.246 56.100 -0.009 0.000 0.999 48 R CB 1.615 31.913 30.300 -0.003 0.000 1.114 48 R HN 0.539 nan 8.270 nan 0.000 0.493 49 D N 0.854 121.261 120.400 0.011 0.000 2.408 49 D HA 0.037 4.673 4.640 -0.006 0.000 0.261 49 D C 0.424 176.763 176.300 0.064 0.000 1.190 49 D CA -0.264 53.756 54.000 0.033 0.000 0.910 49 D CB 0.516 41.328 40.800 0.020 0.000 1.097 49 D HN 0.604 nan 8.370 nan 0.000 0.522 50 H N 3.462 122.521 119.070 -0.018 0.000 2.489 50 H HA -0.039 4.514 4.556 -0.005 0.000 0.295 50 H C 0.959 176.273 175.328 -0.023 0.000 1.082 50 H CA 1.998 58.033 56.048 -0.022 0.000 1.295 50 H CB 0.283 30.032 29.762 -0.022 0.000 1.380 50 H HN 0.699 nan 8.280 nan 0.000 0.548 51 G N 0.414 109.320 108.800 0.177 0.000 2.698 51 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.225 51 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.225 51 G C -1.323 173.640 174.900 0.106 0.000 1.345 51 G CA -0.071 45.100 45.100 0.117 0.000 0.871 51 G HN 0.414 nan 8.290 nan 0.000 0.540 52 D N 0.648 121.088 120.400 0.066 0.000 2.198 52 D HA 0.549 5.185 4.640 -0.006 0.000 0.245 52 D C 1.226 177.511 176.300 -0.024 0.000 1.079 52 D CA -0.411 53.610 54.000 0.035 0.000 0.854 52 D CB 1.147 41.983 40.800 0.060 0.000 1.148 52 D HN 0.562 nan 8.370 nan 0.000 0.456 53 L N 0.799 121.935 121.223 -0.145 0.000 2.482 53 L HA 0.265 4.601 4.340 -0.006 0.000 0.273 53 L C 0.671 177.290 176.870 -0.419 0.000 1.228 53 L CA -0.279 54.330 54.840 -0.385 0.000 0.827 53 L CB 0.206 41.783 42.059 -0.803 0.000 1.099 53 L HN 0.385 nan 8.230 nan 0.000 0.494 54 A N 2.678 125.242 122.820 -0.427 0.000 2.316 54 A HA 0.544 4.860 4.320 -0.006 0.000 0.324 54 A C -0.741 176.688 177.584 -0.259 0.000 1.375 54 A CA -0.490 51.412 52.037 -0.224 0.000 0.882 54 A CB -0.204 18.733 19.000 -0.104 0.000 1.152 54 A HN 0.436 nan 8.150 nan 0.000 0.512 55 F N 2.252 122.259 119.950 0.096 0.000 2.502 55 F HA 0.194 4.718 4.527 -0.005 0.000 0.371 55 F C 0.835 176.707 175.800 0.121 0.000 1.083 55 F CA 0.061 58.141 58.000 0.134 0.000 1.174 55 F CB 0.810 39.993 39.000 0.306 0.000 1.096 55 F HN 0.278 nan 8.300 nan 0.000 0.545 56 V N 3.675 123.733 119.914 0.241 0.000 2.475 56 V HA -0.143 3.973 4.120 -0.006 0.000 0.292 56 V C -0.032 176.182 176.094 0.199 0.000 1.003 56 V CA 0.456 62.851 62.300 0.160 0.000 1.120 56 V CB 0.126 32.010 31.823 0.101 0.000 0.937 56 V HN 0.604 nan 8.190 nan 0.000 0.476 57 D N 3.427 123.917 120.400 0.149 0.000 2.454 57 D HA 0.396 5.033 4.640 -0.006 0.000 0.225 57 D C -0.160 176.200 176.300 0.100 0.000 1.081 57 D CA -0.365 53.715 54.000 0.133 0.000 0.864 57 D CB 1.288 42.146 40.800 0.097 0.000 1.040 57 D HN 0.519 nan 8.370 nan 0.000 0.517 58 V N 3.833 123.813 119.914 0.110 0.000 2.493 58 V HA 0.157 4.273 4.120 -0.006 0.000 0.292 58 V C -1.178 174.962 176.094 0.076 0.000 1.016 58 V CA -1.038 61.317 62.300 0.091 0.000 1.097 58 V CB 0.352 32.237 31.823 0.103 0.000 0.947 58 V HN 0.487 nan 8.190 nan 0.000 0.479 59 P HA -0.258 nan 4.420 nan 0.000 0.217 59 P C 0.389 177.719 177.300 0.051 0.000 0.848 59 P CA 1.597 64.727 63.100 0.050 0.000 1.049 59 P CB 0.047 31.774 31.700 0.046 0.000 0.690 60 N N 1.082 119.813 118.700 0.052 0.000 3.112 60 N HA 0.048 4.784 4.740 -0.006 0.000 0.270 60 N C -0.409 175.140 175.510 0.065 0.000 1.385 60 N CA -0.096 52.985 53.050 0.052 0.000 0.986 60 N CB -0.316 38.198 38.487 0.044 0.000 1.261 60 N HN 0.314 nan 8.380 nan 0.000 0.495 61 D N -0.043 120.403 120.400 0.076 0.000 2.845 61 D HA 0.013 4.649 4.640 -0.006 0.000 0.235 61 D C -0.520 175.837 176.300 0.096 0.000 1.158 61 D CA -0.274 53.782 54.000 0.093 0.000 0.990 61 D CB -0.231 40.634 40.800 0.109 0.000 1.094 61 D HN -0.122 nan 8.370 nan 0.000 0.486 62 S N 2.988 118.739 115.700 0.085 0.000 2.702 62 S HA -0.004 4.462 4.470 -0.006 0.000 0.314 62 S C -1.868 172.794 174.600 0.104 0.000 1.244 62 S CA -0.644 57.604 58.200 0.079 0.000 1.058 62 S CB 0.011 63.250 63.200 0.064 0.000 0.783 62 S HN 0.472 nan 8.310 nan 0.000 0.503 63 P HA -0.105 nan 4.420 nan 0.000 0.261 63 P C -0.561 176.823 177.300 0.141 0.000 1.158 63 P CA 0.317 63.483 63.100 0.111 0.000 0.758 63 P CB 0.093 31.834 31.700 0.069 0.000 0.763 64 F N 4.615 124.577 119.950 0.019 0.000 2.391 64 F HA 0.148 4.672 4.527 -0.006 0.000 0.359 64 F C 1.335 177.143 175.800 0.012 0.000 1.122 64 F CA 0.117 58.127 58.000 0.016 0.000 1.120 64 F CB 0.461 39.469 39.000 0.014 0.000 1.142 64 F HN 0.511 nan 8.300 nan 0.000 0.483 65 Q N 2.943 122.491 119.800 -0.420 0.000 1.675 65 Q HA -0.360 3.976 4.340 -0.006 0.000 0.365 65 Q C 0.479 176.431 176.000 -0.079 0.000 0.856 65 Q CA 1.846 57.472 55.803 -0.296 0.000 0.832 65 Q CB -1.108 27.424 28.738 -0.344 0.000 3.604 65 Q HN 0.775 nan 8.270 nan 0.000 0.678 66 I N 1.437 121.996 120.570 -0.019 0.000 3.826 66 I HA 0.239 4.405 4.170 -0.006 0.000 0.319 66 I C -0.153 175.994 176.117 0.050 0.000 1.394 66 I CA 0.290 61.597 61.300 0.011 0.000 1.197 66 I CB 0.590 38.590 38.000 0.001 0.000 1.096 66 I HN 0.246 nan 8.210 nan 0.000 0.409 67 V N 1.279 121.251 119.914 0.096 0.000 2.409 67 V HA 0.504 4.620 4.120 -0.006 0.000 0.290 67 V C -0.231 175.933 176.094 0.116 0.000 1.017 67 V CA -0.633 61.734 62.300 0.112 0.000 0.841 67 V CB 0.907 32.810 31.823 0.132 0.000 1.003 67 V HN 0.177 nan 8.190 nan 0.000 0.426 68 K N 4.773 125.226 120.400 0.090 0.000 2.258 68 K HA 0.413 4.729 4.320 -0.006 0.000 0.264 68 K C 0.853 177.513 176.600 0.100 0.000 1.007 68 K CA 0.275 56.614 56.287 0.088 0.000 0.941 68 K CB 0.074 32.617 32.500 0.071 0.000 0.966 68 K HN 0.804 nan 8.250 nan 0.000 0.480 69 N N 0.567 119.328 118.700 0.101 0.000 2.710 69 N HA -0.156 4.580 4.740 -0.006 0.000 0.249 69 N C -1.975 173.624 175.510 0.148 0.000 1.059 69 N CA 0.783 53.904 53.050 0.119 0.000 0.720 69 N CB -1.023 37.534 38.487 0.116 0.000 0.983 69 N HN 0.535 nan 8.380 nan 0.000 0.544 70 P HA -0.160 nan 4.420 nan 0.000 0.216 70 P C 1.232 178.655 177.300 0.206 0.000 1.153 70 P CA 1.316 64.457 63.100 0.070 0.000 0.848 70 P CB 0.123 31.792 31.700 -0.052 0.000 0.787 71 R N -0.254 120.351 120.500 0.174 0.000 2.148 71 R HA 0.048 4.384 4.340 -0.006 0.000 0.223 71 R C 2.622 179.050 176.300 0.214 0.000 1.088 71 R CA 1.192 57.408 56.100 0.194 0.000 0.985 71 R CB -0.625 29.762 30.300 0.145 0.000 0.880 71 R HN 0.187 nan 8.270 nan 0.000 0.451 72 S N 0.189 116.018 115.700 0.215 0.000 2.395 72 S HA -0.044 4.422 4.470 -0.006 0.000 0.225 72 S C 2.053 176.866 174.600 0.356 0.000 1.027 72 S CA 0.816 59.165 58.200 0.250 0.000 0.965 72 S CB 0.059 63.377 63.200 0.197 0.000 0.812 72 S HN 0.042 nan 8.310 nan 0.000 0.482 73 V N 1.732 121.869 119.914 0.371 0.000 2.307 73 V HA -0.085 4.031 4.120 -0.006 0.000 0.245 73 V C 2.625 178.778 176.094 0.098 0.000 1.045 73 V CA 1.899 64.385 62.300 0.309 0.000 1.024 73 V CB -1.423 30.633 31.823 0.388 0.000 0.651 73 V HN 0.565 nan 8.190 nan 0.000 0.449 74 G N 0.178 109.165 108.800 0.311 0.000 2.446 74 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.217 74 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.217 74 G C 1.576 176.521 174.900 0.075 0.000 1.168 74 G CA 1.368 46.508 45.100 0.067 0.000 0.771 74 G HN 0.503 nan 8.290 nan 0.000 0.551 75 K N 1.168 121.630 120.400 0.104 0.000 2.026 75 K HA 0.128 4.444 4.320 -0.006 0.000 0.208 75 K C 2.645 179.218 176.600 -0.044 0.000 1.048 75 K CA 1.729 58.029 56.287 0.021 0.000 0.929 75 K CB -0.760 31.795 32.500 0.093 0.000 0.713 75 K HN 0.167 nan 8.250 nan 0.000 0.439 76 A N 0.959 123.780 122.820 0.001 0.000 1.986 76 A HA -0.207 4.110 4.320 -0.006 0.000 0.220 76 A C 1.949 179.407 177.584 -0.210 0.000 1.171 76 A CA 1.946 53.945 52.037 -0.063 0.000 0.640 76 A CB -0.674 18.001 19.000 -0.542 0.000 0.811 76 A HN 0.524 nan 8.150 nan 0.000 0.451 77 N N -1.063 117.450 118.700 -0.313 0.000 2.220 77 N HA -0.117 4.619 4.740 -0.006 0.000 0.182 77 N C 1.845 177.047 175.510 -0.513 0.000 1.023 77 N CA 1.067 53.933 53.050 -0.306 0.000 0.856 77 N CB -0.202 38.199 38.487 -0.145 0.000 0.997 77 N HN 0.703 nan 8.380 nan 0.000 0.429 78 E N 1.560 121.198 120.200 -0.936 0.000 2.108 78 E HA -0.285 4.061 4.350 -0.006 0.000 0.203 78 E C 1.768 177.999 176.600 -0.614 0.000 1.022 78 E CA 1.592 57.197 56.400 -1.326 0.000 0.823 78 E CB 0.078 29.010 29.700 -1.281 0.000 0.744 78 E HN 0.374 nan 8.360 nan 0.000 0.456 79 Q N 0.058 119.651 119.800 -0.345 0.000 2.061 79 Q HA -0.201 4.135 4.340 -0.006 0.000 0.204 79 Q C 2.379 178.270 176.000 -0.182 0.000 0.984 79 Q CA 1.620 57.295 55.803 -0.213 0.000 0.846 79 Q CB -0.252 28.392 28.738 -0.158 0.000 0.902 79 Q HN 0.288 nan 8.270 nan 0.000 0.421 80 L N 0.718 121.875 121.223 -0.108 0.000 2.012 80 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 80 L C 2.179 178.986 176.870 -0.105 0.000 1.073 80 L CA 2.060 56.861 54.840 -0.066 0.000 0.748 80 L CB -0.858 41.212 42.059 0.017 0.000 0.891 80 L HN 0.200 nan 8.230 nan 0.000 0.431 81 A N -0.235 122.476 122.820 -0.180 0.000 1.859 81 A HA -0.272 4.044 4.320 -0.006 0.000 0.218 81 A C 2.367 179.894 177.584 -0.095 0.000 1.209 81 A CA 2.486 54.442 52.037 -0.136 0.000 0.639 81 A CB -1.509 17.321 19.000 -0.284 0.000 0.835 81 A HN 0.596 nan 8.150 nan 0.000 0.450 82 A N -1.149 121.585 122.820 -0.143 0.000 2.216 82 A HA 0.220 4.536 4.320 -0.006 0.000 0.214 82 A C 1.938 179.486 177.584 -0.060 0.000 1.160 82 A CA 1.475 53.458 52.037 -0.091 0.000 0.725 82 A CB -0.527 18.407 19.000 -0.110 0.000 0.784 82 A HN 0.440 nan 8.150 nan 0.000 0.472 83 V N -1.387 118.486 119.914 -0.068 0.000 2.575 83 V HA -0.096 4.020 4.120 -0.006 0.000 0.242 83 V C 2.403 178.485 176.094 -0.019 0.000 1.045 83 V CA 1.388 63.664 62.300 -0.040 0.000 1.065 83 V CB -0.553 31.203 31.823 -0.112 0.000 0.717 83 V HN 0.296 nan 8.190 nan 0.000 0.467 84 V N 0.882 120.784 119.914 -0.020 0.000 2.358 84 V HA -0.179 3.938 4.120 -0.006 0.000 0.246 84 V C 2.782 178.886 176.094 0.017 0.000 1.047 84 V CA 1.926 64.237 62.300 0.018 0.000 1.035 84 V CB -1.042 30.814 31.823 0.056 0.000 0.658 84 V HN 0.528 nan 8.190 nan 0.000 0.452 85 A N -0.688 122.136 122.820 0.007 0.000 2.076 85 A HA -0.193 4.123 4.320 -0.006 0.000 0.220 85 A C 2.152 179.730 177.584 -0.011 0.000 1.160 85 A CA 1.544 53.580 52.037 -0.001 0.000 0.653 85 A CB -0.289 18.709 19.000 -0.002 0.000 0.801 85 A HN 0.572 nan 8.150 nan 0.000 0.455 86 E N -0.601 119.598 120.200 -0.003 0.000 2.011 86 E HA -0.129 4.217 4.350 -0.006 0.000 0.191 86 E C 2.424 179.029 176.600 0.008 0.000 0.979 86 E CA 1.708 58.109 56.400 0.002 0.000 0.822 86 E CB -1.267 28.442 29.700 0.015 0.000 0.782 86 E HN 0.689 nan 8.360 nan 0.000 0.459 87 T N 1.302 115.871 114.554 0.025 0.000 2.668 87 T HA -0.297 4.050 4.350 -0.006 0.000 0.265 87 T C 1.824 176.535 174.700 0.019 0.000 1.041 87 T CA 2.130 64.248 62.100 0.030 0.000 1.160 87 T CB -0.210 68.684 68.868 0.043 0.000 0.857 87 T HN -0.018 nan 8.240 nan 0.000 0.455 88 Q N 1.176 120.981 119.800 0.009 0.000 2.030 88 Q HA -0.103 4.234 4.340 -0.006 0.000 0.204 88 Q C 2.465 178.470 176.000 0.009 0.000 0.986 88 Q CA 1.876 57.687 55.803 0.013 0.000 0.843 88 Q CB -0.664 28.055 28.738 -0.032 0.000 0.904 88 Q HN 0.661 nan 8.270 nan 0.000 0.420 89 K N 1.615 121.998 120.400 -0.028 0.000 2.020 89 K HA -0.151 4.166 4.320 -0.006 0.000 0.212 89 K C 1.119 177.711 176.600 -0.014 0.000 1.050 89 K CA 1.574 57.836 56.287 -0.042 0.000 0.929 89 K CB -0.399 32.078 32.500 -0.038 0.000 0.714 89 K HN 0.368 nan 8.250 nan 0.000 0.443 90 N N 0.430 119.130 118.700 -0.001 0.000 2.601 90 N HA -0.048 4.688 4.740 -0.006 0.000 0.201 90 N C 0.667 176.187 175.510 0.017 0.000 1.355 90 N CA 1.046 54.099 53.050 0.005 0.000 0.880 90 N CB -0.414 38.075 38.487 0.004 0.000 1.071 90 N HN 0.420 nan 8.380 nan 0.000 0.454 91 G N 0.274 109.092 108.800 0.030 0.000 2.225 91 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.267 91 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.267 91 G C 0.148 175.078 174.900 0.051 0.000 1.024 91 G CA 0.947 46.078 45.100 0.051 0.000 0.784 91 G HN 0.823 nan 8.290 nan 0.000 0.507 92 T N -2.200 112.381 114.554 0.044 0.000 2.942 92 T HA 0.750 5.096 4.350 -0.006 0.000 0.289 92 T C 0.191 174.911 174.700 0.033 0.000 1.044 92 T CA -1.095 61.027 62.100 0.036 0.000 1.023 92 T CB 2.118 71.000 68.868 0.022 0.000 1.123 92 T HN 0.500 nan 8.240 nan 0.000 0.512 93 I N 3.197 123.783 120.570 0.026 0.000 2.304 93 I HA 0.270 4.436 4.170 -0.006 0.000 0.291 93 I C 0.841 176.981 176.117 0.039 0.000 1.018 93 I CA -0.657 60.668 61.300 0.041 0.000 1.260 93 I CB 1.255 39.279 38.000 0.041 0.000 1.390 93 I HN 0.832 nan 8.210 nan 0.000 0.475 94 S N 5.956 121.707 115.700 0.084 0.000 2.565 94 S HA 0.556 5.022 4.470 -0.006 0.000 0.274 94 S C -0.361 174.305 174.600 0.110 0.000 1.309 94 S CA -0.706 57.547 58.200 0.088 0.000 1.043 94 S CB 1.645 64.910 63.200 0.109 0.000 0.939 94 S HN 0.340 nan 8.310 nan 0.000 0.504 95 V N 3.459 123.419 119.914 0.077 0.000 2.409 95 V HA 0.327 4.443 4.120 -0.006 0.000 0.290 95 V C -0.569 175.562 176.094 0.063 0.000 1.017 95 V CA -0.758 61.596 62.300 0.091 0.000 0.841 95 V CB 1.529 33.414 31.823 0.103 0.000 1.003 95 V HN 0.855 nan 8.190 nan 0.000 0.426 96 V N 6.636 126.590 119.914 0.067 0.000 2.348 96 V HA 0.393 4.510 4.120 -0.006 0.000 0.270 96 V C 0.058 176.181 176.094 0.049 0.000 1.037 96 V CA -0.412 61.923 62.300 0.057 0.000 0.872 96 V CB 1.354 33.224 31.823 0.078 0.000 1.002 96 V HN 0.645 nan 8.190 nan 0.000 0.464 97 L N 5.687 126.937 121.223 0.045 0.000 2.268 97 L HA 0.557 4.893 4.340 -0.006 0.000 0.289 97 L C 1.090 177.993 176.870 0.055 0.000 1.064 97 L CA 0.051 54.915 54.840 0.040 0.000 0.824 97 L CB 0.497 42.578 42.059 0.037 0.000 1.202 97 L HN 0.743 nan 8.230 nan 0.000 0.433 98 G N 1.593 110.421 108.800 0.047 0.000 2.510 98 G HA2 0.705 4.662 3.960 -0.006 0.000 0.280 98 G HA3 0.705 4.662 3.960 -0.006 0.000 0.280 98 G C 0.026 174.960 174.900 0.057 0.000 1.386 98 G CA -0.094 45.043 45.100 0.062 0.000 1.047 98 G HN 0.889 nan 8.290 nan 0.000 0.527 99 G N -1.301 107.538 108.800 0.065 0.000 2.650 99 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.686 99 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.686 99 G C -0.506 174.441 174.900 0.079 0.000 1.205 99 G CA -0.194 44.961 45.100 0.092 0.000 0.781 99 G HN 0.699 nan 8.290 nan 0.000 0.648 100 D N -0.346 120.123 120.400 0.114 0.000 2.352 100 D HA 0.063 4.699 4.640 -0.006 0.000 0.238 100 D C 1.122 177.550 176.300 0.213 0.000 1.286 100 D CA 0.106 54.174 54.000 0.113 0.000 0.923 100 D CB 0.521 41.423 40.800 0.171 0.000 1.146 100 D HN 0.577 nan 8.370 nan 0.000 0.471 101 H N -0.649 118.522 119.070 0.169 0.000 2.543 101 H HA -0.000 4.552 4.556 -0.007 0.000 0.269 101 H C 1.348 176.809 175.328 0.223 0.000 1.005 101 H CA -0.133 56.026 56.048 0.184 0.000 1.146 101 H CB 0.404 30.323 29.762 0.262 0.000 1.353 101 H HN 0.230 nan 8.280 nan 0.000 0.595 102 S N -0.068 115.809 115.700 0.296 0.000 2.481 102 S HA -0.093 4.373 4.470 -0.006 0.000 0.231 102 S C 1.815 176.457 174.600 0.070 0.000 0.996 102 S CA 0.306 58.622 58.200 0.194 0.000 0.942 102 S CB -0.025 63.294 63.200 0.200 0.000 0.768 102 S HN 0.351 nan 8.310 nan 0.000 0.520 103 M N 1.617 121.248 119.600 0.050 0.000 2.700 103 M HA 0.235 4.711 4.480 -0.006 0.000 0.249 103 M C 2.133 178.465 176.300 0.053 0.000 1.082 103 M CA 0.350 55.636 55.300 -0.022 0.000 1.077 103 M CB -1.652 30.933 32.600 -0.025 0.000 1.477 103 M HN 0.519 nan 8.290 nan 0.000 0.529 104 A N 0.168 123.046 122.820 0.096 0.000 2.014 104 A HA -0.047 4.269 4.320 -0.006 0.000 0.218 104 A C 2.181 179.836 177.584 0.118 0.000 1.163 104 A CA 0.826 52.927 52.037 0.107 0.000 0.652 104 A CB -0.550 18.475 19.000 0.042 0.000 0.808 104 A HN 0.441 nan 8.150 nan 0.000 0.449 105 I N -0.241 120.390 120.570 0.102 0.000 2.226 105 I HA -0.185 3.981 4.170 -0.006 0.000 0.245 105 I C 2.631 178.836 176.117 0.147 0.000 1.100 105 I CA 1.219 62.574 61.300 0.090 0.000 1.374 105 I CB -0.452 37.539 38.000 -0.014 0.000 1.057 105 I HN 0.368 nan 8.210 nan 0.000 0.413 106 G N -0.559 108.302 108.800 0.102 0.000 2.424 106 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.214 106 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.214 106 G C 1.731 176.674 174.900 0.072 0.000 1.202 106 G CA 0.832 45.977 45.100 0.074 0.000 0.793 106 G HN 0.372 nan 8.290 nan 0.000 0.534 107 S N 0.235 115.979 115.700 0.074 0.000 2.380 107 S HA -0.138 4.328 4.470 -0.006 0.000 0.229 107 S C 2.363 176.995 174.600 0.053 0.000 1.043 107 S CA 1.568 59.836 58.200 0.113 0.000 1.038 107 S CB -0.285 63.025 63.200 0.183 0.000 0.872 107 S HN 0.349 nan 8.310 nan 0.000 0.456 108 I N 0.354 120.901 120.570 -0.039 0.000 2.400 108 I HA -0.045 4.121 4.170 -0.006 0.000 0.248 108 I C 2.587 178.708 176.117 0.007 0.000 1.109 108 I CA 0.781 61.979 61.300 -0.169 0.000 1.425 108 I CB -0.611 37.264 38.000 -0.208 0.000 1.094 108 I HN 0.279 nan 8.210 nan 0.000 0.425 109 S N 1.250 117.002 115.700 0.087 0.000 2.365 109 S HA -0.165 4.301 4.470 -0.006 0.000 0.225 109 S C 2.131 176.810 174.600 0.132 0.000 1.039 109 S CA 1.608 59.896 58.200 0.147 0.000 1.033 109 S CB -0.823 62.559 63.200 0.305 0.000 0.887 109 S HN 0.635 nan 8.310 nan 0.000 0.447 110 G N 0.411 109.280 108.800 0.114 0.000 2.446 110 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.217 110 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.217 110 G C 1.174 176.149 174.900 0.125 0.000 1.168 110 G CA 1.350 46.503 45.100 0.088 0.000 0.771 110 G HN 0.667 nan 8.290 nan 0.000 0.551 111 H N 0.497 119.595 119.070 0.047 0.000 2.357 111 H HA 0.212 4.765 4.556 -0.005 0.000 0.301 111 H C 2.703 178.092 175.328 0.100 0.000 1.082 111 H CA 1.248 57.354 56.048 0.096 0.000 1.342 111 H CB 0.017 29.826 29.762 0.078 0.000 1.389 111 H HN 0.327 nan 8.280 nan 0.000 0.511 112 A N 0.542 123.514 122.820 0.252 0.000 2.067 112 A HA -0.097 4.220 4.320 -0.006 0.000 0.219 112 A C 2.287 179.940 177.584 0.114 0.000 1.158 112 A CA 0.997 53.145 52.037 0.184 0.000 0.661 112 A CB -0.324 18.737 19.000 0.102 0.000 0.801 112 A HN 0.430 nan 8.150 nan 0.000 0.452 113 R N -0.875 119.674 120.500 0.081 0.000 2.075 113 R HA -0.068 4.269 4.340 -0.006 0.000 0.232 113 R C 1.889 178.181 176.300 -0.014 0.000 1.126 113 R CA 1.611 57.733 56.100 0.037 0.000 0.963 113 R CB -0.274 30.046 30.300 0.033 0.000 0.858 113 R HN 0.409 nan 8.270 nan 0.000 0.435 114 V N -0.859 119.022 119.914 -0.055 0.000 2.426 114 V HA -0.077 4.040 4.120 -0.006 0.000 0.242 114 V C 0.157 176.038 176.094 -0.355 0.000 1.036 114 V CA 1.163 63.333 62.300 -0.217 0.000 1.044 114 V CB -0.248 31.397 31.823 -0.296 0.000 0.688 114 V HN 0.272 nan 8.190 nan 0.000 0.462 115 H N 1.261 120.358 119.070 0.046 0.000 2.718 115 H HA 0.321 4.873 4.556 -0.007 0.000 0.295 115 H C -2.047 173.363 175.328 0.137 0.000 1.051 115 H CA -1.603 54.505 56.048 0.099 0.000 1.260 115 H CB 1.623 31.479 29.762 0.157 0.000 1.403 115 H HN 0.126 nan 8.280 nan 0.000 0.488 116 P HA 0.014 nan 4.420 nan 0.000 0.267 116 P C 0.025 177.382 177.300 0.095 0.000 1.289 116 P CA 0.273 63.436 63.100 0.106 0.000 0.866 116 P CB 0.764 32.498 31.700 0.057 0.000 1.309 117 D N 0.014 120.486 120.400 0.120 0.000 2.369 117 D HA 0.007 4.643 4.640 -0.006 0.000 0.211 117 D C 1.216 177.569 176.300 0.088 0.000 1.077 117 D CA -0.044 54.009 54.000 0.088 0.000 0.842 117 D CB -0.553 40.296 40.800 0.081 0.000 0.947 117 D HN 0.069 nan 8.370 nan 0.000 0.509 118 L N 1.039 122.336 121.223 0.124 0.000 2.472 118 L HA 0.280 4.616 4.340 -0.006 0.000 0.273 118 L C 0.442 177.338 176.870 0.044 0.000 1.254 118 L CA -0.966 53.927 54.840 0.089 0.000 0.823 118 L CB -0.805 41.292 42.059 0.062 0.000 1.096 118 L HN 0.193 nan 8.230 nan 0.000 0.521 119 C N -0.749 118.576 119.300 0.041 0.000 2.719 119 C HA 0.927 5.383 4.460 -0.006 0.000 0.327 119 C C 0.068 175.095 174.990 0.062 0.000 1.238 119 C CA -0.858 58.185 59.018 0.042 0.000 1.727 119 C CB 1.096 28.869 27.740 0.056 0.000 2.256 119 C HN 0.704 nan 8.230 nan 0.000 0.489 120 V N 1.573 121.532 119.914 0.075 0.000 2.482 120 V HA 0.429 4.545 4.120 -0.006 0.000 0.295 120 V C -0.452 175.711 176.094 0.115 0.000 1.026 120 V CA -0.221 62.161 62.300 0.138 0.000 0.856 120 V CB 1.273 33.202 31.823 0.177 0.000 1.001 120 V HN 0.819 nan 8.190 nan 0.000 0.424 121 I N 4.684 125.321 120.570 0.111 0.000 2.306 121 I HA 0.252 4.418 4.170 -0.006 0.000 0.288 121 I C -0.497 175.692 176.117 0.120 0.000 1.036 121 I CA -0.088 61.258 61.300 0.077 0.000 1.221 121 I CB 0.791 38.807 38.000 0.027 0.000 1.385 121 I HN 0.668 nan 8.210 nan 0.000 0.472 122 W N 8.268 129.499 121.300 -0.115 0.000 2.316 122 W HA 0.368 5.024 4.660 -0.006 0.000 0.339 122 W C -1.107 175.399 176.519 -0.021 0.000 1.002 122 W CA -0.531 56.775 57.345 -0.067 0.000 1.465 122 W CB 1.289 30.651 29.460 -0.163 0.000 1.300 122 W HN 0.089 nan 8.180 nan 0.000 0.378 123 V N 7.128 126.989 119.914 -0.088 0.000 2.338 123 V HA 0.117 4.234 4.120 -0.006 0.000 0.255 123 V C 0.100 176.054 176.094 -0.233 0.000 1.082 123 V CA 0.462 62.574 62.300 -0.313 0.000 0.951 123 V CB 0.484 31.688 31.823 -1.032 0.000 1.102 123 V HN 0.403 nan 8.190 nan 0.000 0.489 124 D N 3.174 123.627 120.400 0.088 0.000 2.596 124 D HA 0.582 5.218 4.640 -0.006 0.000 0.262 124 D C 0.440 176.768 176.300 0.047 0.000 1.210 124 D CA -0.106 53.978 54.000 0.141 0.000 0.873 124 D CB 2.773 43.909 40.800 0.560 0.000 1.408 124 D HN 0.304 nan 8.370 nan 0.000 0.441 125 A N 0.539 123.262 122.820 -0.161 0.000 2.195 125 A HA 0.181 4.497 4.320 -0.006 0.000 0.210 125 A C 0.146 177.530 177.584 -0.334 0.000 1.165 125 A CA 0.752 52.592 52.037 -0.328 0.000 0.806 125 A CB -0.269 18.424 19.000 -0.513 0.000 0.847 125 A HN 0.547 nan 8.150 nan 0.000 0.482 126 H N -2.717 116.424 119.070 0.118 0.000 2.834 126 H HA 0.388 4.940 4.556 -0.006 0.000 0.369 126 H C 1.310 176.616 175.328 -0.037 0.000 1.174 126 H CA -0.186 55.884 56.048 0.036 0.000 1.165 126 H CB 1.318 31.137 29.762 0.094 0.000 1.820 126 H HN 0.114 nan 8.280 nan 0.000 0.558 127 T N -2.637 111.839 114.554 -0.130 0.000 2.904 127 T HA -0.083 4.263 4.350 -0.006 0.000 0.267 127 T C 0.376 175.004 174.700 -0.121 0.000 1.059 127 T CA 0.812 62.596 62.100 -0.527 0.000 1.137 127 T CB -0.226 68.261 68.868 -0.634 0.000 0.879 127 T HN 0.717 nan 8.240 nan 0.000 0.467 128 D N 0.170 120.592 120.400 0.037 0.000 2.772 128 D HA -0.136 4.500 4.640 -0.006 0.000 0.233 128 D C -0.024 176.239 176.300 -0.062 0.000 1.143 128 D CA 0.462 54.517 54.000 0.092 0.000 0.700 128 D CB -1.644 39.403 40.800 0.411 0.000 1.076 128 D HN 0.631 nan 8.370 nan 0.000 0.430 129 I N -0.169 120.330 120.570 -0.119 0.000 3.654 129 I HA 0.107 4.273 4.170 -0.006 0.000 0.337 129 I C 0.034 176.060 176.117 -0.152 0.000 1.568 129 I CA -0.309 60.901 61.300 -0.149 0.000 1.115 129 I CB -0.009 37.906 38.000 -0.141 0.000 1.300 129 I HN -0.115 nan 8.210 nan 0.000 0.471 130 N N 1.593 120.209 118.700 -0.139 0.000 2.411 130 N HA 0.095 4.831 4.740 -0.006 0.000 0.259 130 N C 0.269 175.651 175.510 -0.213 0.000 1.103 130 N CA -0.082 52.885 53.050 -0.139 0.000 0.954 130 N CB 0.754 39.178 38.487 -0.106 0.000 1.085 130 N HN 0.260 nan 8.380 nan 0.000 0.485 131 T N 1.389 115.801 114.554 -0.236 0.000 2.926 131 T HA 0.161 4.508 4.350 -0.006 0.000 0.307 131 T C -1.696 172.851 174.700 -0.256 0.000 1.059 131 T CA -1.445 60.414 62.100 -0.402 0.000 1.122 131 T CB 1.205 69.969 68.868 -0.173 0.000 0.972 131 T HN 0.282 nan 8.240 nan 0.000 0.545 132 P HA -0.060 nan 4.420 nan 0.000 0.225 132 P C 1.132 178.455 177.300 0.039 0.000 1.141 132 P CA 0.819 63.885 63.100 -0.057 0.000 0.774 132 P CB -0.024 31.703 31.700 0.044 0.000 0.760 133 L N -1.366 119.881 121.223 0.040 0.000 2.115 133 L HA -0.056 4.280 4.340 -0.006 0.000 0.200 133 L C 2.267 179.138 176.870 0.003 0.000 1.094 133 L CA 1.973 56.839 54.840 0.043 0.000 0.769 133 L CB -1.514 40.584 42.059 0.065 0.000 0.931 133 L HN -0.015 nan 8.230 nan 0.000 0.455 134 T N -3.214 111.333 114.554 -0.012 0.000 3.098 134 T HA -0.047 4.299 4.350 -0.006 0.000 0.266 134 T C 0.852 175.532 174.700 -0.034 0.000 1.145 134 T CA 0.135 62.220 62.100 -0.025 0.000 1.092 134 T CB -0.925 67.931 68.868 -0.020 0.000 0.908 134 T HN 0.141 nan 8.240 nan 0.000 0.526 135 T N 3.008 117.538 114.554 -0.039 0.000 2.934 135 T HA 0.184 4.531 4.350 -0.006 0.000 0.306 135 T C 1.415 176.099 174.700 -0.027 0.000 1.042 135 T CA 0.261 62.337 62.100 -0.040 0.000 1.145 135 T CB 1.011 69.862 68.868 -0.029 0.000 0.982 135 T HN 0.547 nan 8.240 nan 0.000 0.544 136 S N 1.681 117.363 115.700 -0.031 0.000 2.438 136 S HA 0.050 4.516 4.470 -0.006 0.000 0.220 136 S C 1.157 175.748 174.600 -0.015 0.000 1.045 136 S CA -0.179 58.007 58.200 -0.023 0.000 0.940 136 S CB -0.139 63.045 63.200 -0.026 0.000 0.863 136 S HN 0.725 nan 8.310 nan 0.000 0.539 137 S N 1.893 117.581 115.700 -0.020 0.000 2.411 137 S HA 0.557 5.023 4.470 -0.006 0.000 0.304 137 S C 1.382 175.983 174.600 0.002 0.000 1.098 137 S CA -0.290 57.907 58.200 -0.006 0.000 1.068 137 S CB 0.467 63.660 63.200 -0.012 0.000 1.032 137 S HN 0.534 nan 8.310 nan 0.000 0.511 138 G N 3.316 112.128 108.800 0.019 0.000 2.661 138 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.224 138 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.224 138 G C 0.639 175.569 174.900 0.050 0.000 1.114 138 G CA 0.620 45.741 45.100 0.036 0.000 0.751 138 G HN 0.768 nan 8.290 nan 0.000 0.609 139 N N 0.704 119.441 118.700 0.061 0.000 2.047 139 N HA -0.031 4.705 4.740 -0.006 0.000 0.292 139 N C 1.188 176.743 175.510 0.074 0.000 1.356 139 N CA 0.282 53.394 53.050 0.103 0.000 0.836 139 N CB 0.573 39.146 38.487 0.144 0.000 1.113 139 N HN 0.121 nan 8.380 nan 0.000 0.495 140 L N 1.972 123.277 121.223 0.137 0.000 2.291 140 L HA -0.113 4.223 4.340 -0.006 0.000 0.214 140 L C 2.276 179.255 176.870 0.181 0.000 1.120 140 L CA 0.966 55.898 54.840 0.154 0.000 0.799 140 L CB -0.786 41.381 42.059 0.181 0.000 0.925 140 L HN 0.717 nan 8.230 nan 0.000 0.446 141 H N -0.377 118.787 119.070 0.157 0.000 2.566 141 H HA -0.028 4.524 4.556 -0.006 0.000 0.285 141 H C 1.325 176.771 175.328 0.196 0.000 1.041 141 H CA 1.081 57.241 56.048 0.186 0.000 1.207 141 H CB 0.104 29.976 29.762 0.183 0.000 1.353 141 H HN 0.359 nan 8.280 nan 0.000 0.604 142 G N 0.078 108.756 108.800 -0.204 0.000 3.651 142 G HA2 0.096 4.052 3.960 -0.006 0.000 0.279 142 G HA3 0.096 4.052 3.960 -0.006 0.000 0.279 142 G C 0.763 175.635 174.900 -0.046 0.000 1.024 142 G CA -0.337 44.660 45.100 -0.171 0.000 0.813 142 G HN 0.441 nan 8.290 nan 0.000 0.518 143 Q N -0.411 119.413 119.800 0.040 0.000 2.164 143 Q HA 0.098 4.434 4.340 -0.006 0.000 0.226 143 Q C -1.404 174.700 176.000 0.174 0.000 0.813 143 Q CA -0.936 54.897 55.803 0.051 0.000 0.978 143 Q CB 0.884 29.687 28.738 0.109 0.000 1.149 143 Q HN 0.211 nan 8.270 nan 0.000 0.489 144 P HA -0.234 nan 4.420 nan 0.000 0.211 144 P C 1.571 178.938 177.300 0.111 0.000 1.181 144 P CA 1.445 64.682 63.100 0.229 0.000 0.929 144 P CB 0.041 31.912 31.700 0.285 0.000 0.789 145 V N -0.107 119.736 119.914 -0.118 0.000 2.370 145 V HA -0.339 3.777 4.120 -0.006 0.000 0.252 145 V C 2.433 178.438 176.094 -0.149 0.000 1.068 145 V CA 2.315 64.454 62.300 -0.268 0.000 1.061 145 V CB -1.992 29.519 31.823 -0.520 0.000 0.656 145 V HN 0.152 nan 8.190 nan 0.000 0.455 146 A N -0.355 122.361 122.820 -0.173 0.000 1.892 146 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 146 A C 2.036 179.402 177.584 -0.362 0.000 1.188 146 A CA 2.202 54.039 52.037 -0.333 0.000 0.631 146 A CB -0.778 17.892 19.000 -0.551 0.000 0.822 146 A HN 0.494 nan 8.150 nan 0.000 0.447 147 F N -0.526 119.305 119.950 -0.198 0.000 2.234 147 F HA 0.028 4.551 4.527 -0.006 0.000 0.299 147 F C 1.069 176.869 175.800 0.001 0.000 1.087 147 F CA 1.016 58.987 58.000 -0.049 0.000 1.340 147 F CB -0.093 38.936 39.000 0.048 0.000 1.031 147 F HN 0.261 nan 8.300 nan 0.000 0.500 148 L N -0.674 120.624 121.223 0.125 0.000 2.719 148 L HA 0.556 4.892 4.340 -0.006 0.000 0.236 148 L C -1.099 175.775 176.870 0.006 0.000 1.221 148 L CA 0.107 54.985 54.840 0.063 0.000 1.048 148 L CB 0.402 42.496 42.059 0.060 0.000 1.364 148 L HN -0.089 nan 8.230 nan 0.000 0.447 149 L N 2.275 123.505 121.223 0.013 0.000 2.596 149 L HA 0.345 4.681 4.340 -0.006 0.000 0.265 149 L C 1.027 177.901 176.870 0.007 0.000 0.962 149 L CA -0.506 54.326 54.840 -0.012 0.000 0.891 149 L CB 2.388 44.423 42.059 -0.040 0.000 1.248 149 L HN 0.569 nan 8.230 nan 0.000 0.410 150 K N 1.608 122.007 120.400 -0.001 0.000 2.103 150 K HA -0.148 4.168 4.320 -0.006 0.000 0.207 150 K C 0.622 177.218 176.600 -0.006 0.000 1.048 150 K CA 1.450 57.736 56.287 -0.001 0.000 0.930 150 K CB 0.110 32.607 32.500 -0.005 0.000 0.716 150 K HN 0.547 nan 8.250 nan 0.000 0.444 151 E N 0.565 120.758 120.200 -0.011 0.000 2.515 151 E HA -0.102 4.244 4.350 -0.006 0.000 0.201 151 E C 0.964 177.559 176.600 -0.008 0.000 1.071 151 E CA 0.597 56.987 56.400 -0.016 0.000 0.880 151 E CB 0.046 29.732 29.700 -0.024 0.000 0.828 151 E HN 0.292 nan 8.360 nan 0.000 0.540 152 L N 0.445 121.676 121.223 0.014 0.000 3.135 152 L HA 0.178 4.514 4.340 -0.006 0.000 0.279 152 L C 0.396 177.297 176.870 0.052 0.000 1.200 152 L CA -0.107 54.765 54.840 0.052 0.000 1.016 152 L CB 0.390 42.502 42.059 0.088 0.000 1.391 152 L HN -0.196 nan 8.230 nan 0.000 0.588 153 K N 0.643 121.037 120.400 -0.011 0.000 2.511 153 K HA 0.207 4.523 4.320 -0.006 0.000 0.280 153 K C 0.955 177.426 176.600 -0.215 0.000 1.008 153 K CA 0.986 57.214 56.287 -0.099 0.000 1.050 153 K CB 0.043 32.504 32.500 -0.064 0.000 0.889 153 K HN 0.331 nan 8.250 nan 0.000 0.484 154 G N 3.769 112.311 108.800 -0.429 0.000 2.371 154 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.299 154 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.299 154 G C 0.253 174.937 174.900 -0.360 0.000 1.014 154 G CA 0.204 45.042 45.100 -0.438 0.000 1.097 154 G HN 0.599 nan 8.290 nan 0.000 0.512 155 K N -0.887 119.235 120.400 -0.464 0.000 2.469 155 K HA 0.329 4.645 4.320 -0.006 0.000 0.204 155 K C 0.084 176.669 176.600 -0.024 0.000 1.047 155 K CA 0.165 56.370 56.287 -0.137 0.000 1.072 155 K CB 0.414 32.934 32.500 0.034 0.000 0.863 155 K HN 0.867 nan 8.250 nan 0.000 0.530 156 F N -0.278 119.615 119.950 -0.096 0.000 2.651 156 F HA 0.412 4.935 4.527 -0.007 0.000 0.327 156 F C -2.961 172.795 175.800 -0.074 0.000 1.133 156 F CA -2.603 55.340 58.000 -0.095 0.000 1.076 156 F CB 0.430 39.325 39.000 -0.176 0.000 1.315 156 F HN -0.210 nan 8.300 nan 0.000 0.499 157 P HA -0.021 nan 4.420 nan 0.000 0.263 157 P C -0.536 176.745 177.300 -0.032 0.000 1.175 157 P CA 0.225 63.317 63.100 -0.013 0.000 0.761 157 P CB 0.711 32.517 31.700 0.177 0.000 0.794 158 D N 1.621 121.951 120.400 -0.117 0.000 2.479 158 D HA 0.043 4.679 4.640 -0.006 0.000 0.257 158 D C 0.199 176.359 176.300 -0.233 0.000 1.230 158 D CA 0.451 54.384 54.000 -0.112 0.000 0.912 158 D CB 0.022 40.767 40.800 -0.092 0.000 1.130 158 D HN 0.046 nan 8.370 nan 0.000 0.515 159 V N 5.687 125.500 119.914 -0.168 0.000 2.715 159 V HA 0.168 4.284 4.120 -0.006 0.000 0.299 159 V C -1.678 174.174 176.094 -0.404 0.000 1.054 159 V CA -1.339 60.652 62.300 -0.515 0.000 1.077 159 V CB 0.677 32.284 31.823 -0.361 0.000 0.972 159 V HN 0.527 nan 8.190 nan 0.000 0.484 160 P HA 0.232 nan 4.420 nan 0.000 0.269 160 P C 0.656 177.988 177.300 0.053 0.000 1.263 160 P CA 0.833 63.831 63.100 -0.170 0.000 0.813 160 P CB 0.698 32.316 31.700 -0.137 0.000 0.868 161 G N 2.469 111.374 108.800 0.174 0.000 2.154 161 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.186 161 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.186 161 G C -0.012 175.200 174.900 0.519 0.000 1.000 161 G CA -0.544 44.763 45.100 0.344 0.000 0.664 161 G HN 0.400 nan 8.290 nan 0.000 0.513 162 F N 1.570 121.459 119.950 -0.101 0.000 2.735 162 F HA 0.277 4.800 4.527 -0.005 0.000 0.308 162 F C 2.022 177.533 175.800 -0.482 0.000 1.112 162 F CA 0.212 57.967 58.000 -0.409 0.000 1.235 162 F CB 0.502 39.316 39.000 -0.311 0.000 1.027 162 F HN 0.200 nan 8.300 nan 0.000 0.528 163 S N -0.122 115.527 115.700 -0.084 0.000 2.406 163 S HA -0.165 4.301 4.470 -0.006 0.000 0.228 163 S C 1.947 176.491 174.600 -0.093 0.000 1.020 163 S CA 0.725 58.893 58.200 -0.053 0.000 0.965 163 S CB -0.907 62.321 63.200 0.047 0.000 0.798 163 S HN 0.639 nan 8.310 nan 0.000 0.488 164 W N 2.137 123.459 121.300 0.036 0.000 2.421 164 W HA 0.195 4.852 4.660 -0.005 0.000 0.270 164 W C -0.182 176.342 176.519 0.008 0.000 1.233 164 W CA -0.222 57.127 57.345 0.007 0.000 1.226 164 W CB -1.124 28.322 29.460 -0.025 0.000 1.121 164 W HN -0.019 nan 8.180 nan 0.000 0.579 165 V N 3.611 122.994 119.914 -0.885 0.000 2.450 165 V HA 0.042 4.158 4.120 -0.006 0.000 0.281 165 V C 0.414 176.362 176.094 -0.243 0.000 1.019 165 V CA 0.829 62.644 62.300 -0.808 0.000 1.062 165 V CB 0.446 31.696 31.823 -0.955 0.000 0.979 165 V HN -0.039 nan 8.190 nan 0.000 0.477 166 T N 8.336 122.836 114.554 -0.090 0.000 2.771 166 T HA 0.309 4.655 4.350 -0.006 0.000 0.281 166 T C -2.337 172.360 174.700 -0.005 0.000 0.982 166 T CA -1.234 60.855 62.100 -0.019 0.000 0.978 166 T CB 1.450 70.333 68.868 0.024 0.000 0.930 166 T HN 0.414 nan 8.240 nan 0.000 0.447 167 P HA 0.009 nan 4.420 nan 0.000 0.225 167 P C -0.299 177.011 177.300 0.017 0.000 1.054 167 P CA -0.130 62.982 63.100 0.020 0.000 1.244 167 P CB -0.894 30.814 31.700 0.014 0.000 1.310 168 C N 4.171 123.484 119.300 0.022 0.000 2.585 168 C HA 0.494 4.950 4.460 -0.006 0.000 0.406 168 C C 0.634 175.630 174.990 0.010 0.000 1.312 168 C CA -0.885 58.147 59.018 0.023 0.000 1.924 168 C CB -1.438 26.321 27.740 0.031 0.000 2.578 168 C HN 0.527 nan 8.230 nan 0.000 0.580 169 I N 2.371 122.945 120.570 0.006 0.000 8.883 169 I HA -0.129 4.037 4.170 -0.006 0.000 0.126 169 I C 0.614 176.722 176.117 -0.016 0.000 1.864 169 I CA 1.313 62.609 61.300 -0.007 0.000 2.038 169 I CB -0.742 37.249 38.000 -0.016 0.000 3.914 169 I HN 1.083 nan 8.210 nan 0.000 0.169 170 S N 3.743 119.431 115.700 -0.020 0.000 2.766 170 S HA 0.905 5.371 4.470 -0.006 0.000 0.307 170 S C 0.972 175.554 174.600 -0.030 0.000 1.121 170 S CA -0.236 57.950 58.200 -0.023 0.000 0.980 170 S CB 1.863 65.052 63.200 -0.018 0.000 1.159 170 S HN 1.465 nan 8.310 nan 0.000 0.546 171 A N 0.241 123.045 122.820 -0.026 0.000 2.125 171 A HA 0.069 4.385 4.320 -0.006 0.000 0.219 171 A C 1.542 179.144 177.584 0.031 0.000 1.156 171 A CA 1.149 53.175 52.037 -0.017 0.000 0.671 171 A CB -0.684 18.306 19.000 -0.017 0.000 0.794 171 A HN 0.667 nan 8.150 nan 0.000 0.459 172 K N 0.412 120.822 120.400 0.017 0.000 2.393 172 K HA 0.098 4.414 4.320 -0.006 0.000 0.193 172 K C -0.107 176.459 176.600 -0.057 0.000 1.026 172 K CA 0.539 56.834 56.287 0.013 0.000 1.064 172 K CB 0.307 32.785 32.500 -0.037 0.000 0.833 172 K HN 0.385 nan 8.250 nan 0.000 0.521 173 D N 0.181 120.567 120.400 -0.024 0.000 2.670 173 D HA 0.165 4.801 4.640 -0.006 0.000 0.255 173 D C -0.473 175.833 176.300 0.011 0.000 1.286 173 D CA 0.034 54.019 54.000 -0.025 0.000 0.830 173 D CB 0.666 41.452 40.800 -0.024 0.000 1.065 173 D HN 0.117 nan 8.370 nan 0.000 0.486 174 I N 0.413 121.003 120.570 0.035 0.000 2.656 174 I HA 0.337 4.503 4.170 -0.006 0.000 0.292 174 I C -1.734 174.365 176.117 -0.030 0.000 1.144 174 I CA -0.732 60.539 61.300 -0.049 0.000 1.038 174 I CB 2.279 40.163 38.000 -0.194 0.000 1.244 174 I HN -0.365 nan 8.210 nan 0.000 0.420 175 V N 6.592 126.461 119.914 -0.074 0.000 2.925 175 V HA 0.490 4.607 4.120 -0.006 0.000 0.311 175 V C -1.425 174.622 176.094 -0.078 0.000 1.104 175 V CA -0.642 61.631 62.300 -0.044 0.000 0.954 175 V CB 2.134 33.983 31.823 0.044 0.000 1.022 175 V HN 0.556 nan 8.190 nan 0.000 0.427 176 Y N 3.284 123.618 120.300 0.057 0.000 2.409 176 Y HA 0.755 5.301 4.550 -0.006 0.000 0.339 176 Y C 0.048 176.025 175.900 0.128 0.000 1.033 176 Y CA -0.757 57.407 58.100 0.106 0.000 1.094 176 Y CB 1.894 40.386 38.460 0.054 0.000 1.210 176 Y HN 0.405 nan 8.280 nan 0.000 0.456 177 I N 1.379 122.126 120.570 0.295 0.000 2.533 177 I HA 0.509 4.675 4.170 -0.006 0.000 0.290 177 I C 0.521 176.713 176.117 0.124 0.000 1.056 177 I CA -0.794 60.626 61.300 0.200 0.000 1.057 177 I CB 2.188 40.253 38.000 0.109 0.000 1.240 177 I HN 0.810 nan 8.210 nan 0.000 0.423 178 G N 4.819 113.682 108.800 0.106 0.000 2.157 178 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.239 178 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.239 178 G C 0.101 175.027 174.900 0.044 0.000 0.982 178 G CA -0.521 44.613 45.100 0.056 0.000 0.650 178 G HN 0.482 nan 8.290 nan 0.000 0.527 179 L N 0.336 121.596 121.223 0.062 0.000 2.485 179 L HA 0.373 4.710 4.340 -0.006 0.000 0.275 179 L C 1.769 178.640 176.870 0.001 0.000 1.207 179 L CA 0.948 55.790 54.840 0.003 0.000 0.855 179 L CB 0.392 42.431 42.059 -0.035 0.000 1.114 179 L HN 0.527 nan 8.230 nan 0.000 0.485 180 R N 0.609 121.101 120.500 -0.014 0.000 2.371 180 R HA 0.155 4.491 4.340 -0.006 0.000 0.261 180 R C -0.931 175.388 176.300 0.031 0.000 0.768 180 R CA -0.334 55.771 56.100 0.008 0.000 0.992 180 R CB 0.072 30.382 30.300 0.017 0.000 1.687 180 R HN 0.562 nan 8.270 nan 0.000 0.463 181 D N 1.255 121.691 120.400 0.060 0.000 2.381 181 D HA 0.283 4.919 4.640 -0.006 0.000 0.245 181 D C -1.455 174.914 176.300 0.115 0.000 1.297 181 D CA -0.283 53.795 54.000 0.130 0.000 0.931 181 D CB 1.545 42.517 40.800 0.287 0.000 1.334 181 D HN -0.006 nan 8.370 nan 0.000 0.535 182 V N 2.412 122.333 119.914 0.012 0.000 2.555 182 V HA 0.435 4.551 4.120 -0.006 0.000 0.302 182 V C 0.099 176.181 176.094 -0.020 0.000 1.038 182 V CA -0.870 61.402 62.300 -0.046 0.000 0.887 182 V CB 1.986 33.711 31.823 -0.163 0.000 0.991 182 V HN 0.385 nan 8.190 nan 0.000 0.434 183 D N 4.963 125.345 120.400 -0.029 0.000 2.302 183 D HA 0.276 4.912 4.640 -0.006 0.000 0.248 183 D C -1.510 174.802 176.300 0.019 0.000 1.094 183 D CA -1.611 52.383 54.000 -0.011 0.000 0.897 183 D CB 2.052 42.832 40.800 -0.032 0.000 1.200 183 D HN 0.218 nan 8.370 nan 0.000 0.429 184 P HA -0.198 nan 4.420 nan 0.000 0.214 184 P C 1.353 178.702 177.300 0.082 0.000 1.172 184 P CA 1.855 64.993 63.100 0.064 0.000 0.925 184 P CB 0.136 31.848 31.700 0.020 0.000 0.793 185 G N -0.311 108.515 108.800 0.044 0.000 2.513 185 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.219 185 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.219 185 G C 1.430 176.385 174.900 0.091 0.000 1.160 185 G CA 1.149 46.289 45.100 0.067 0.000 0.767 185 G HN 0.331 nan 8.290 nan 0.000 0.571 186 E N -0.608 119.603 120.200 0.019 0.000 2.058 186 E HA -0.180 4.166 4.350 -0.006 0.000 0.194 186 E C 2.107 178.691 176.600 -0.026 0.000 0.997 186 E CA 1.048 57.420 56.400 -0.047 0.000 0.801 186 E CB -0.364 29.273 29.700 -0.105 0.000 0.746 186 E HN 0.741 nan 8.360 nan 0.000 0.450 187 H N -0.743 118.268 119.070 -0.098 0.000 2.352 187 H HA -0.214 4.338 4.556 -0.006 0.000 0.299 187 H C 2.172 177.456 175.328 -0.072 0.000 1.097 187 H CA 1.355 57.334 56.048 -0.115 0.000 1.311 187 H CB 0.011 29.738 29.762 -0.060 0.000 1.377 187 H HN 0.178 nan 8.280 nan 0.000 0.504 188 Y N 1.016 121.326 120.300 0.017 0.000 2.128 188 Y HA -0.257 4.289 4.550 -0.006 0.000 0.284 188 Y C 2.101 177.978 175.900 -0.039 0.000 1.154 188 Y CA 1.890 59.961 58.100 -0.049 0.000 1.149 188 Y CB -0.499 37.928 38.460 -0.055 0.000 0.976 188 Y HN 0.189 nan 8.280 nan 0.000 0.505 189 I N 0.402 120.901 120.570 -0.119 0.000 2.072 189 I HA -0.314 3.852 4.170 -0.006 0.000 0.235 189 I C 2.636 178.622 176.117 -0.218 0.000 1.058 189 I CA 1.981 63.158 61.300 -0.205 0.000 1.320 189 I CB -0.822 37.122 38.000 -0.094 0.000 1.047 189 I HN 0.376 nan 8.210 nan 0.000 0.397 190 I N -0.158 120.300 120.570 -0.186 0.000 2.185 190 I HA -0.326 3.841 4.170 -0.006 0.000 0.246 190 I C 2.454 178.442 176.117 -0.214 0.000 1.088 190 I CA 1.877 63.037 61.300 -0.233 0.000 1.347 190 I CB -0.356 37.396 38.000 -0.414 0.000 1.041 190 I HN 0.086 nan 8.210 nan 0.000 0.415 191 K N 0.771 121.090 120.400 -0.135 0.000 2.103 191 K HA -0.040 4.276 4.320 -0.006 0.000 0.204 191 K C 2.136 178.655 176.600 -0.135 0.000 1.052 191 K CA 1.912 58.165 56.287 -0.057 0.000 0.945 191 K CB -0.552 31.988 32.500 0.067 0.000 0.722 191 K HN 0.358 nan 8.250 nan 0.000 0.443 192 T N 0.067 114.454 114.554 -0.279 0.000 3.067 192 T HA 0.062 4.408 4.350 -0.006 0.000 0.257 192 T C 0.943 175.504 174.700 -0.232 0.000 1.105 192 T CA 0.282 62.184 62.100 -0.330 0.000 1.104 192 T CB 0.029 68.475 68.868 -0.703 0.000 0.925 192 T HN -0.018 nan 8.240 nan 0.000 0.498 193 L N 0.350 121.454 121.223 -0.198 0.000 2.477 193 L HA 0.395 4.732 4.340 -0.006 0.000 0.220 193 L C 1.787 178.614 176.870 -0.072 0.000 1.106 193 L CA 1.058 55.823 54.840 -0.126 0.000 0.851 193 L CB -0.270 41.719 42.059 -0.117 0.000 0.994 193 L HN 0.405 nan 8.230 nan 0.000 0.462 194 G N -0.368 108.394 108.800 -0.065 0.000 2.157 194 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.248 194 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.248 194 G C 0.480 175.385 174.900 0.009 0.000 0.979 194 G CA 0.113 45.203 45.100 -0.016 0.000 0.650 194 G HN 0.271 nan 8.290 nan 0.000 0.529 195 I N 1.449 122.007 120.570 -0.020 0.000 2.769 195 I HA 0.120 4.286 4.170 -0.006 0.000 0.285 195 I C 1.073 177.222 176.117 0.054 0.000 1.173 195 I CA 0.066 61.369 61.300 0.004 0.000 1.389 195 I CB 0.486 38.473 38.000 -0.021 0.000 1.404 195 I HN 0.196 nan 8.210 nan 0.000 0.544 196 K N 7.982 128.368 120.400 -0.022 0.000 2.380 196 K HA 0.189 4.505 4.320 -0.006 0.000 0.267 196 K C -0.891 175.689 176.600 -0.033 0.000 0.990 196 K CA 0.374 56.520 56.287 -0.236 0.000 0.946 196 K CB 0.457 32.397 32.500 -0.933 0.000 0.937 196 K HN 0.481 nan 8.250 nan 0.000 0.491 197 Y N -0.231 119.699 120.300 -0.617 0.000 2.765 197 Y HA 0.501 5.047 4.550 -0.006 0.000 0.350 197 Y C -1.964 173.494 175.900 -0.738 0.000 1.196 197 Y CA -1.817 55.991 58.100 -0.488 0.000 1.119 197 Y CB 0.462 38.846 38.460 -0.127 0.000 1.368 197 Y HN 0.319 nan 8.280 nan 0.000 0.463 198 F N 2.137 122.014 119.950 -0.123 0.000 2.646 198 F HA 0.622 5.145 4.527 -0.007 0.000 0.364 198 F C 0.395 176.156 175.800 -0.064 0.000 1.137 198 F CA -0.568 57.317 58.000 -0.191 0.000 1.085 198 F CB 1.695 40.619 39.000 -0.126 0.000 1.331 198 F HN 0.771 nan 8.300 nan 0.000 0.472 199 S N 2.411 118.140 115.700 0.049 0.000 2.652 199 S HA 0.281 4.747 4.470 -0.006 0.000 0.267 199 S C 1.446 176.079 174.600 0.056 0.000 1.201 199 S CA -0.714 57.533 58.200 0.079 0.000 0.996 199 S CB 0.717 63.959 63.200 0.070 0.000 1.054 199 S HN 0.456 nan 8.310 nan 0.000 0.561 200 M N 1.331 120.955 119.600 0.041 0.000 2.202 200 M HA -0.066 4.410 4.480 -0.006 0.000 0.262 200 M C 2.509 178.822 176.300 0.022 0.000 1.063 200 M CA 2.157 57.476 55.300 0.032 0.000 1.097 200 M CB -2.453 30.165 32.600 0.030 0.000 1.382 200 M HN 1.031 nan 8.290 nan 0.000 0.413 201 T N -1.467 113.098 114.554 0.018 0.000 2.777 201 T HA -0.135 4.211 4.350 -0.006 0.000 0.266 201 T C 1.678 176.381 174.700 0.005 0.000 1.040 201 T CA 1.612 63.717 62.100 0.010 0.000 1.141 201 T CB -0.058 68.816 68.868 0.009 0.000 0.868 201 T HN 0.245 nan 8.240 nan 0.000 0.444 202 E N 1.059 121.266 120.200 0.013 0.000 2.038 202 E HA -0.044 4.302 4.350 -0.006 0.000 0.195 202 E C 2.436 179.037 176.600 0.001 0.000 1.000 202 E CA 1.314 57.734 56.400 0.033 0.000 0.803 202 E CB -0.919 28.862 29.700 0.135 0.000 0.750 202 E HN 0.420 nan 8.360 nan 0.000 0.448 203 V N 1.740 121.654 119.914 -0.000 0.000 2.380 203 V HA -0.290 3.826 4.120 -0.006 0.000 0.251 203 V C 1.449 177.517 176.094 -0.043 0.000 1.063 203 V CA 2.089 64.364 62.300 -0.043 0.000 1.055 203 V CB -0.564 31.249 31.823 -0.017 0.000 0.657 203 V HN 0.215 nan 8.190 nan 0.000 0.455 204 D N -0.263 120.124 120.400 -0.020 0.000 2.123 204 D HA -0.127 4.510 4.640 -0.006 0.000 0.200 204 D C 2.198 178.483 176.300 -0.025 0.000 0.976 204 D CA 1.235 55.224 54.000 -0.018 0.000 0.831 204 D CB -0.221 40.577 40.800 -0.004 0.000 0.974 204 D HN 0.415 nan 8.370 nan 0.000 0.469 205 K N 0.274 120.660 120.400 -0.023 0.000 2.155 205 K HA -0.056 4.260 4.320 -0.006 0.000 0.203 205 K C 1.532 178.109 176.600 -0.039 0.000 1.052 205 K CA 0.844 57.117 56.287 -0.024 0.000 0.948 205 K CB 0.158 32.650 32.500 -0.014 0.000 0.728 205 K HN 0.179 nan 8.250 nan 0.000 0.448 206 L N -2.220 118.966 121.223 -0.061 0.000 2.878 206 L HA 0.448 4.784 4.340 -0.006 0.000 0.253 206 L C 0.509 177.313 176.870 -0.109 0.000 1.135 206 L CA -0.162 54.627 54.840 -0.085 0.000 0.943 206 L CB 0.599 42.592 42.059 -0.109 0.000 1.307 206 L HN 0.088 nan 8.230 nan 0.000 0.545 207 G N 1.948 110.680 108.800 -0.112 0.000 2.854 207 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.686 207 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.686 207 G C 0.451 175.244 174.900 -0.177 0.000 1.202 207 G CA -0.134 44.885 45.100 -0.134 0.000 0.878 207 G HN 0.344 nan 8.290 nan 0.000 0.583 208 I N 0.855 121.314 120.570 -0.184 0.000 2.285 208 I HA -0.139 4.027 4.170 -0.006 0.000 0.253 208 I C 2.664 178.707 176.117 -0.123 0.000 1.104 208 I CA 2.464 63.671 61.300 -0.155 0.000 1.372 208 I CB -1.363 36.581 38.000 -0.095 0.000 1.057 208 I HN 1.044 nan 8.210 nan 0.000 0.431 209 G N 0.603 109.239 108.800 -0.272 0.000 2.553 209 G HA2 -0.385 3.571 3.960 -0.006 0.000 0.218 209 G HA3 -0.385 3.571 3.960 -0.006 0.000 0.218 209 G C 1.701 176.598 174.900 -0.005 0.000 1.195 209 G CA 1.516 46.545 45.100 -0.119 0.000 0.779 209 G HN 0.475 nan 8.290 nan 0.000 0.577 210 K N -0.152 120.191 120.400 -0.096 0.000 2.076 210 K HA 0.084 4.400 4.320 -0.006 0.000 0.204 210 K C 2.630 179.076 176.600 -0.258 0.000 1.051 210 K CA 0.883 57.098 56.287 -0.121 0.000 0.949 210 K CB -0.513 31.910 32.500 -0.128 0.000 0.726 210 K HN 0.140 nan 8.250 nan 0.000 0.443 211 V N 1.136 120.816 119.914 -0.391 0.000 2.250 211 V HA -0.388 3.729 4.120 -0.006 0.000 0.253 211 V C 2.423 178.170 176.094 -0.578 0.000 1.065 211 V CA 2.068 63.901 62.300 -0.777 0.000 1.039 211 V CB -0.526 30.962 31.823 -0.559 0.000 0.647 211 V HN 0.392 nan 8.190 nan 0.000 0.446 212 M N -0.581 118.883 119.600 -0.226 0.000 2.099 212 M HA -0.142 4.334 4.480 -0.006 0.000 0.262 212 M C 2.303 178.573 176.300 -0.050 0.000 1.067 212 M CA 2.010 57.229 55.300 -0.136 0.000 1.124 212 M CB -1.211 31.454 32.600 0.110 0.000 1.353 212 M HN 0.605 nan 8.290 nan 0.000 0.410 213 E N 0.363 120.592 120.200 0.048 0.000 2.171 213 E HA -0.256 4.091 4.350 -0.006 0.000 0.197 213 E C 1.789 178.439 176.600 0.083 0.000 0.997 213 E CA 1.711 58.180 56.400 0.116 0.000 0.810 213 E CB 0.056 29.799 29.700 0.072 0.000 0.738 213 E HN 0.566 nan 8.360 nan 0.000 0.467 214 E N -0.855 119.324 120.200 -0.034 0.000 2.190 214 E HA -0.080 4.266 4.350 -0.006 0.000 0.191 214 E C 1.970 178.655 176.600 0.143 0.000 0.978 214 E CA 1.232 57.663 56.400 0.051 0.000 0.839 214 E CB 0.123 29.837 29.700 0.024 0.000 0.787 214 E HN 0.440 nan 8.360 nan 0.000 0.473 215 T N -1.448 113.116 114.554 0.018 0.000 2.915 215 T HA -0.100 4.246 4.350 -0.006 0.000 0.269 215 T C 1.487 176.186 174.700 -0.001 0.000 1.071 215 T CA 0.699 62.837 62.100 0.063 0.000 1.132 215 T CB -0.352 68.448 68.868 -0.113 0.000 0.878 215 T HN 0.018 nan 8.240 nan 0.000 0.479 216 F N 2.899 122.943 119.950 0.158 0.000 2.163 216 F HA 0.104 4.627 4.527 -0.006 0.000 0.297 216 F C 2.995 178.867 175.800 0.121 0.000 1.094 216 F CA 0.784 58.852 58.000 0.114 0.000 1.290 216 F CB -0.954 38.084 39.000 0.063 0.000 1.017 216 F HN 0.325 nan 8.300 nan 0.000 0.483 217 S N -1.310 114.560 115.700 0.285 0.000 2.547 217 S HA -0.187 4.280 4.470 -0.006 0.000 0.235 217 S C 1.686 176.424 174.600 0.231 0.000 0.980 217 S CA 0.664 58.992 58.200 0.213 0.000 0.941 217 S CB -1.015 62.285 63.200 0.167 0.000 0.763 217 S HN 0.491 nan 8.310 nan 0.000 0.532 218 Y N 1.898 122.264 120.300 0.111 0.000 2.226 218 Y HA 0.330 4.876 4.550 -0.006 0.000 0.281 218 Y C 1.854 177.801 175.900 0.078 0.000 1.107 218 Y CA 0.528 58.677 58.100 0.081 0.000 1.109 218 Y CB -0.611 37.892 38.460 0.072 0.000 1.047 218 Y HN 0.126 nan 8.280 nan 0.000 0.494 219 L N 0.231 121.540 121.223 0.143 0.000 1.976 219 L HA -0.214 4.122 4.340 -0.006 0.000 0.209 219 L C 2.139 179.033 176.870 0.039 0.000 1.071 219 L CA 1.592 56.433 54.840 0.001 0.000 0.746 219 L CB -0.793 41.350 42.059 0.141 0.000 0.890 219 L HN 0.279 nan 8.230 nan 0.000 0.432 220 L N -0.254 121.058 121.223 0.149 0.000 2.599 220 L HA 0.058 4.394 4.340 -0.006 0.000 0.230 220 L C 2.387 179.299 176.870 0.069 0.000 1.141 220 L CA 0.163 55.067 54.840 0.108 0.000 0.877 220 L CB -0.966 41.175 42.059 0.136 0.000 1.009 220 L HN 0.267 nan 8.230 nan 0.000 0.447 221 G N 0.974 109.813 108.800 0.065 0.000 2.511 221 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.216 221 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.216 221 G C 1.715 176.628 174.900 0.021 0.000 1.218 221 G CA 0.627 45.757 45.100 0.050 0.000 0.788 221 G HN 0.286 nan 8.290 nan 0.000 0.560 222 R N 0.441 120.939 120.500 -0.004 0.000 2.081 222 R HA 0.028 4.365 4.340 -0.006 0.000 0.235 222 R C 0.562 176.862 176.300 -0.001 0.000 1.131 222 R CA 1.574 57.668 56.100 -0.009 0.000 0.960 222 R CB -0.128 30.155 30.300 -0.029 0.000 0.856 222 R HN 0.423 nan 8.270 nan 0.000 0.436 223 K N -0.386 120.015 120.400 0.002 0.000 2.587 223 K HA 0.257 4.573 4.320 -0.006 0.000 0.276 223 K C -1.442 175.166 176.600 0.013 0.000 0.956 223 K CA -0.943 55.348 56.287 0.007 0.000 0.857 223 K CB 1.246 33.750 32.500 0.007 0.000 1.431 223 K HN -0.313 nan 8.250 nan 0.000 0.420 224 K N 2.455 122.862 120.400 0.011 0.000 2.276 224 K HA 0.303 4.619 4.320 -0.006 0.000 0.283 224 K C 0.166 176.778 176.600 0.021 0.000 1.044 224 K CA -0.226 56.068 56.287 0.011 0.000 0.944 224 K CB 0.793 33.290 32.500 -0.005 0.000 1.012 224 K HN 0.758 nan 8.250 nan 0.000 0.472 225 R N 1.403 121.922 120.500 0.031 0.000 2.774 225 R HA 0.501 4.837 4.340 -0.006 0.000 0.272 225 R C -2.948 173.380 176.300 0.047 0.000 1.000 225 R CA -2.310 53.817 56.100 0.045 0.000 0.906 225 R CB 0.295 30.626 30.300 0.051 0.000 1.227 225 R HN 0.178 nan 8.270 nan 0.000 0.468 226 P HA 0.037 nan 4.420 nan 0.000 0.265 226 P C -0.621 176.720 177.300 0.068 0.000 1.187 226 P CA 0.264 63.387 63.100 0.038 0.000 0.766 226 P CB 0.420 32.130 31.700 0.016 0.000 0.820 227 I N 2.538 123.146 120.570 0.063 0.000 2.378 227 I HA 0.279 4.445 4.170 -0.006 0.000 0.291 227 I C 0.269 176.403 176.117 0.028 0.000 0.992 227 I CA -0.641 60.697 61.300 0.063 0.000 1.154 227 I CB 1.148 39.206 38.000 0.096 0.000 1.315 227 I HN 0.418 nan 8.210 nan 0.000 0.448 228 H N 6.613 125.611 119.070 -0.121 0.000 2.476 228 H HA 0.596 5.148 4.556 -0.007 0.000 0.328 228 H C -1.460 173.841 175.328 -0.045 0.000 1.073 228 H CA -0.642 55.301 56.048 -0.174 0.000 1.229 228 H CB 1.430 30.960 29.762 -0.387 0.000 1.432 228 H HN 0.416 nan 8.280 nan 0.000 0.477 229 L N 4.390 125.378 121.223 -0.391 0.000 2.343 229 L HA 0.415 4.751 4.340 -0.006 0.000 0.278 229 L C -0.956 175.756 176.870 -0.263 0.000 0.996 229 L CA -0.134 54.591 54.840 -0.192 0.000 0.831 229 L CB 1.706 43.707 42.059 -0.097 0.000 1.232 229 L HN 0.577 nan 8.230 nan 0.000 0.413 230 S N 5.282 120.871 115.700 -0.186 0.000 2.543 230 S HA 0.419 4.885 4.470 -0.006 0.000 0.299 230 S C -0.705 173.730 174.600 -0.274 0.000 1.125 230 S CA -0.370 57.688 58.200 -0.236 0.000 1.098 230 S CB -0.474 62.467 63.200 -0.432 0.000 1.063 230 S HN 0.437 nan 8.310 nan 0.000 0.493 231 F N 4.026 123.832 119.950 -0.241 0.000 2.444 231 F HA 0.284 4.807 4.527 -0.007 0.000 0.360 231 F C 0.513 176.127 175.800 -0.309 0.000 1.106 231 F CA -0.897 56.970 58.000 -0.221 0.000 1.170 231 F CB 0.611 39.507 39.000 -0.172 0.000 1.113 231 F HN 0.376 nan 8.300 nan 0.000 0.521 232 D N 5.280 125.586 120.400 -0.157 0.000 2.359 232 D HA 0.057 4.693 4.640 -0.006 0.000 0.230 232 D C 0.905 177.248 176.300 0.071 0.000 1.118 232 D CA -0.032 53.808 54.000 -0.266 0.000 0.844 232 D CB 1.668 42.279 40.800 -0.315 0.000 1.059 232 D HN 0.446 nan 8.370 nan 0.000 0.493 233 V N 3.851 123.805 119.914 0.067 0.000 2.982 233 V HA -0.241 3.875 4.120 -0.006 0.000 0.265 233 V C 1.653 177.810 176.094 0.106 0.000 1.122 233 V CA 2.177 64.540 62.300 0.105 0.000 1.143 233 V CB -0.394 31.437 31.823 0.014 0.000 0.726 233 V HN 0.633 nan 8.190 nan 0.000 0.507 234 D N -0.243 120.202 120.400 0.075 0.000 2.347 234 D HA 0.002 4.639 4.640 -0.006 0.000 0.215 234 D C 1.696 178.022 176.300 0.043 0.000 0.976 234 D CA 1.118 55.162 54.000 0.074 0.000 0.884 234 D CB -0.365 40.502 40.800 0.112 0.000 0.915 234 D HN 0.393 nan 8.370 nan 0.000 0.526 235 G N 0.218 109.048 108.800 0.050 0.000 3.448 235 G HA2 0.293 4.249 3.960 -0.006 0.000 0.261 235 G HA3 0.293 4.249 3.960 -0.006 0.000 0.261 235 G C 0.388 175.352 174.900 0.106 0.000 1.173 235 G CA -0.379 44.739 45.100 0.029 0.000 0.835 235 G HN 0.206 nan 8.290 nan 0.000 0.534 236 L N -0.715 120.604 121.223 0.159 0.000 2.492 236 L HA 0.439 4.775 4.340 -0.006 0.000 0.263 236 L C -0.337 176.679 176.870 0.244 0.000 1.062 236 L CA -0.870 54.080 54.840 0.184 0.000 0.817 236 L CB 1.618 43.774 42.059 0.161 0.000 1.441 236 L HN 0.023 nan 8.230 nan 0.000 0.493 237 D N -0.090 120.580 120.400 0.450 0.000 2.256 237 D HA 0.153 4.790 4.640 -0.006 0.000 0.250 237 D C -1.942 174.526 176.300 0.280 0.000 1.093 237 D CA -1.607 52.619 54.000 0.376 0.000 0.882 237 D CB 2.304 43.359 40.800 0.426 0.000 1.185 237 D HN 0.147 nan 8.370 nan 0.000 0.437 238 P HA -0.138 nan 4.420 nan 0.000 0.220 238 P C 1.537 178.811 177.300 -0.044 0.000 1.144 238 P CA 0.443 63.575 63.100 0.054 0.000 0.800 238 P CB 0.381 32.103 31.700 0.036 0.000 0.772 239 V N -1.786 118.004 119.914 -0.207 0.000 2.469 239 V HA -0.245 3.871 4.120 -0.006 0.000 0.251 239 V C 1.807 177.649 176.094 -0.420 0.000 1.064 239 V CA 1.903 63.960 62.300 -0.404 0.000 1.066 239 V CB -0.997 30.393 31.823 -0.722 0.000 0.667 239 V HN 0.037 nan 8.190 nan 0.000 0.461 240 F N 0.365 120.347 119.950 0.054 0.000 2.164 240 F HA 0.062 4.585 4.527 -0.006 0.000 0.287 240 F C 1.726 177.564 175.800 0.063 0.000 1.086 240 F CA 1.127 59.173 58.000 0.076 0.000 1.249 240 F CB -0.899 38.179 39.000 0.129 0.000 1.059 240 F HN 0.143 nan 8.300 nan 0.000 0.490 241 T N -1.149 113.564 114.554 0.265 0.000 3.378 241 T HA 0.298 4.644 4.350 -0.006 0.000 0.359 241 T C -2.032 172.728 174.700 0.100 0.000 1.815 241 T CA -1.858 60.332 62.100 0.151 0.000 1.509 241 T CB 0.682 69.630 68.868 0.133 0.000 1.049 241 T HN -0.050 nan 8.240 nan 0.000 0.705 242 P HA 0.087 nan 4.420 nan 0.000 0.222 242 P C 0.847 178.172 177.300 0.041 0.000 1.153 242 P CA 0.319 63.444 63.100 0.042 0.000 0.798 242 P CB -0.013 31.697 31.700 0.017 0.000 0.796 243 A N 0.983 123.827 122.820 0.040 0.000 3.051 243 A HA 0.341 4.657 4.320 -0.006 0.000 0.257 243 A C 0.520 178.124 177.584 0.033 0.000 1.785 243 A CA 0.113 52.169 52.037 0.032 0.000 1.420 243 A CB -1.384 17.632 19.000 0.026 0.000 1.063 243 A HN 0.289 nan 8.150 nan 0.000 0.630 244 T N -3.732 110.847 114.554 0.041 0.000 2.888 244 T HA 0.619 4.965 4.350 -0.006 0.000 0.288 244 T C 1.188 175.915 174.700 0.046 0.000 1.063 244 T CA -0.017 62.110 62.100 0.045 0.000 1.010 244 T CB 1.564 70.472 68.868 0.067 0.000 1.214 244 T HN 0.279 nan 8.240 nan 0.000 0.533 245 G N 0.039 108.866 108.800 0.044 0.000 2.453 245 G HA2 0.270 4.226 3.960 -0.006 0.000 0.215 245 G HA3 0.270 4.226 3.960 -0.006 0.000 0.215 245 G C 0.267 175.216 174.900 0.082 0.000 1.147 245 G CA 0.207 45.330 45.100 0.039 0.000 0.802 245 G HN 0.825 nan 8.290 nan 0.000 0.535 246 T N 2.380 117.016 114.554 0.136 0.000 3.077 246 T HA 0.446 4.792 4.350 -0.006 0.000 0.359 246 T C -3.088 171.743 174.700 0.219 0.000 1.108 246 T CA -1.030 61.178 62.100 0.181 0.000 1.170 246 T CB 2.660 71.663 68.868 0.226 0.000 1.045 246 T HN 0.027 nan 8.240 nan 0.000 0.505 247 P HA 0.486 nan 4.420 nan 0.000 0.301 247 P C -0.344 177.028 177.300 0.121 0.000 1.348 247 P CA -0.611 62.564 63.100 0.125 0.000 0.826 247 P CB 1.488 33.240 31.700 0.086 0.000 0.945 248 V N 2.066 122.049 119.914 0.116 0.000 2.630 248 V HA 0.525 4.641 4.120 -0.006 0.000 0.305 248 V C 0.298 176.432 176.094 0.067 0.000 1.046 248 V CA -0.915 61.444 62.300 0.098 0.000 0.934 248 V CB 1.712 33.604 31.823 0.115 0.000 1.003 248 V HN 0.213 nan 8.190 nan 0.000 0.451 249 V N 2.714 122.661 119.914 0.056 0.000 2.904 249 V HA 0.699 4.815 4.120 -0.006 0.000 0.305 249 V C 1.348 177.471 176.094 0.049 0.000 1.067 249 V CA 0.858 63.186 62.300 0.047 0.000 1.044 249 V CB 0.935 32.778 31.823 0.033 0.000 1.050 249 V HN 1.777 nan 8.190 nan 0.000 0.475 250 G N 2.506 111.339 108.800 0.054 0.000 2.248 250 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.263 250 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.263 250 G C 0.364 175.305 174.900 0.069 0.000 1.082 250 G CA 0.146 45.282 45.100 0.059 0.000 0.863 250 G HN 1.318 nan 8.290 nan 0.000 0.495 251 G N -1.132 107.724 108.800 0.094 0.000 2.630 251 G HA2 0.721 4.677 3.960 -0.006 0.000 0.223 251 G HA3 0.721 4.677 3.960 -0.006 0.000 0.223 251 G C 0.722 175.688 174.900 0.109 0.000 1.434 251 G CA -0.804 44.351 45.100 0.091 0.000 1.057 251 G HN 0.642 nan 8.290 nan 0.000 0.570 252 L N -0.027 121.254 121.223 0.097 0.000 2.468 252 L HA 0.348 4.684 4.340 -0.006 0.000 0.253 252 L C 1.047 177.969 176.870 0.087 0.000 1.237 252 L CA -0.263 54.621 54.840 0.073 0.000 0.823 252 L CB 0.800 42.895 42.059 0.060 0.000 1.124 252 L HN 0.623 nan 8.230 nan 0.000 0.504 253 S N -1.621 114.070 115.700 -0.016 0.000 2.726 253 S HA 0.247 4.713 4.470 -0.006 0.000 0.308 253 S C 0.492 174.781 174.600 -0.518 0.000 1.115 253 S CA -0.691 57.385 58.200 -0.207 0.000 0.965 253 S CB 0.814 64.004 63.200 -0.017 0.000 1.145 253 S HN 0.546 nan 8.310 nan 0.000 0.532 254 Y N 1.306 120.805 120.300 -1.335 0.000 2.207 254 Y HA -0.129 4.417 4.550 -0.006 0.000 0.287 254 Y C 2.496 178.187 175.900 -0.349 0.000 1.156 254 Y CA 1.828 59.430 58.100 -0.829 0.000 1.182 254 Y CB -0.224 37.762 38.460 -0.791 0.000 0.979 254 Y HN 0.671 nan 8.280 nan 0.000 0.521 255 R N 0.017 120.518 120.500 0.000 0.000 2.092 255 R HA -0.147 4.189 4.340 -0.006 0.000 0.231 255 R C 2.235 178.528 176.300 -0.012 0.000 1.119 255 R CA 1.779 57.905 56.100 0.043 0.000 0.970 255 R CB -0.230 30.103 30.300 0.054 0.000 0.864 255 R HN 0.475 nan 8.270 nan 0.000 0.440 256 E N -0.566 119.609 120.200 -0.041 0.000 2.047 256 E HA -0.115 4.232 4.350 -0.006 0.000 0.191 256 E C 2.081 178.706 176.600 0.042 0.000 0.987 256 E CA 1.033 57.437 56.400 0.008 0.000 0.799 256 E CB -0.189 29.508 29.700 -0.006 0.000 0.752 256 E HN 0.469 nan 8.360 nan 0.000 0.449 257 G N 1.653 110.429 108.800 -0.039 0.000 2.514 257 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.217 257 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.217 257 G C 1.573 176.446 174.900 -0.045 0.000 1.198 257 G CA 0.838 45.950 45.100 0.020 0.000 0.780 257 G HN 0.106 nan 8.290 nan 0.000 0.565 258 L N -1.016 120.086 121.223 -0.202 0.000 2.043 258 L HA -0.168 4.168 4.340 -0.006 0.000 0.212 258 L C 2.626 179.480 176.870 -0.027 0.000 1.075 258 L CA 1.592 56.329 54.840 -0.171 0.000 0.752 258 L CB -0.527 41.411 42.059 -0.202 0.000 0.891 258 L HN 0.337 nan 8.230 nan 0.000 0.432 259 Y N 0.427 120.691 120.300 -0.060 0.000 2.333 259 Y HA -0.229 4.317 4.550 -0.006 0.000 0.290 259 Y C 2.281 178.194 175.900 0.022 0.000 1.144 259 Y CA 1.291 59.382 58.100 -0.014 0.000 1.228 259 Y CB -0.066 38.386 38.460 -0.013 0.000 0.985 259 Y HN 0.072 nan 8.280 nan 0.000 0.542 260 I N -0.692 119.934 120.570 0.093 0.000 2.233 260 I HA -0.286 3.880 4.170 -0.006 0.000 0.243 260 I C 2.541 178.681 176.117 0.038 0.000 1.093 260 I CA 1.746 63.093 61.300 0.078 0.000 1.380 260 I CB -0.723 37.371 38.000 0.156 0.000 1.067 260 I HN 0.300 nan 8.210 nan 0.000 0.413 261 T N -1.358 113.209 114.554 0.022 0.000 2.788 261 T HA -0.167 4.179 4.350 -0.006 0.000 0.268 261 T C 1.561 176.234 174.700 -0.046 0.000 1.044 261 T CA 1.294 63.373 62.100 -0.034 0.000 1.139 261 T CB -0.540 68.250 68.868 -0.129 0.000 0.867 261 T HN 0.424 nan 8.240 nan 0.000 0.454 262 E N 0.856 121.002 120.200 -0.090 0.000 2.204 262 E HA -0.085 4.261 4.350 -0.006 0.000 0.194 262 E C 2.405 179.000 176.600 -0.008 0.000 0.989 262 E CA 0.823 57.179 56.400 -0.074 0.000 0.824 262 E CB -0.038 29.582 29.700 -0.133 0.000 0.756 262 E HN 0.510 nan 8.360 nan 0.000 0.477 263 E N 0.804 120.944 120.200 -0.100 0.000 2.051 263 E HA -0.070 4.276 4.350 -0.006 0.000 0.189 263 E C 2.177 178.791 176.600 0.022 0.000 0.979 263 E CA 0.380 56.743 56.400 -0.063 0.000 0.803 263 E CB -0.012 29.657 29.700 -0.052 0.000 0.761 263 E HN 0.202 nan 8.360 nan 0.000 0.451 264 I N 0.919 121.562 120.570 0.123 0.000 2.226 264 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 264 I C 2.405 178.525 176.117 0.005 0.000 1.100 264 I CA 1.010 62.391 61.300 0.134 0.000 1.374 264 I CB -0.865 37.226 38.000 0.152 0.000 1.057 264 I HN 0.132 nan 8.210 nan 0.000 0.413 265 Y N 2.159 122.410 120.300 -0.082 0.000 2.070 265 Y HA -0.319 4.227 4.550 -0.007 0.000 0.280 265 Y C 2.684 178.553 175.900 -0.052 0.000 1.148 265 Y CA 2.260 60.315 58.100 -0.076 0.000 1.125 265 Y CB -0.538 37.869 38.460 -0.088 0.000 0.975 265 Y HN -0.027 nan 8.280 nan 0.000 0.492 266 K N -0.354 120.025 120.400 -0.035 0.000 2.293 266 K HA -0.217 4.099 4.320 -0.006 0.000 0.204 266 K C 2.013 178.465 176.600 -0.246 0.000 1.045 266 K CA 1.872 58.088 56.287 -0.118 0.000 0.933 266 K CB -0.358 32.146 32.500 0.007 0.000 0.736 266 K HN 0.704 nan 8.250 nan 0.000 0.463 267 T N -3.557 110.822 114.554 -0.292 0.000 2.857 267 T HA -0.008 4.338 4.350 -0.006 0.000 0.266 267 T C 1.466 176.022 174.700 -0.240 0.000 1.048 267 T CA 1.227 63.133 62.100 -0.322 0.000 1.139 267 T CB -0.236 68.365 68.868 -0.444 0.000 0.874 267 T HN 0.364 nan 8.240 nan 0.000 0.455 268 G N 0.905 109.552 108.800 -0.255 0.000 2.141 268 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.242 268 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.242 268 G C 0.485 175.323 174.900 -0.102 0.000 0.982 268 G CA 0.328 45.310 45.100 -0.197 0.000 0.662 268 G HN 0.599 nan 8.290 nan 0.000 0.527 269 L N -0.321 120.850 121.223 -0.088 0.000 2.808 269 L HA 0.455 4.791 4.340 -0.006 0.000 0.246 269 L C 1.104 177.975 176.870 0.002 0.000 1.153 269 L CA -0.424 54.395 54.840 -0.036 0.000 0.956 269 L CB 0.631 42.672 42.059 -0.030 0.000 1.270 269 L HN 0.264 nan 8.230 nan 0.000 0.528 270 L N 0.699 121.926 121.223 0.007 0.000 2.485 270 L HA 0.085 4.421 4.340 -0.006 0.000 0.279 270 L C 1.098 178.022 176.870 0.090 0.000 1.124 270 L CA 0.707 55.571 54.840 0.041 0.000 0.888 270 L CB 0.613 42.680 42.059 0.013 0.000 1.217 270 L HN 0.156 nan 8.230 nan 0.000 0.464 271 S N 2.185 117.961 115.700 0.127 0.000 2.559 271 S HA 0.582 5.048 4.470 -0.006 0.000 0.226 271 S C 0.577 175.367 174.600 0.317 0.000 1.000 271 S CA 0.067 58.361 58.200 0.158 0.000 0.948 271 S CB 0.412 63.626 63.200 0.023 0.000 0.870 271 S HN 0.858 nan 8.310 nan 0.000 0.497 272 G N 1.415 110.383 108.800 0.280 0.000 2.768 272 G HA2 0.543 4.499 3.960 -0.006 0.000 0.297 272 G HA3 0.543 4.499 3.960 -0.006 0.000 0.297 272 G C -1.894 172.914 174.900 -0.152 0.000 1.430 272 G CA -0.513 44.726 45.100 0.231 0.000 1.030 272 G HN 0.268 nan 8.290 nan 0.000 0.553 273 L N 1.123 122.282 121.223 -0.107 0.000 2.466 273 L HA 0.754 5.091 4.340 -0.006 0.000 0.258 273 L C -1.797 175.023 176.870 -0.083 0.000 0.973 273 L CA -0.761 53.979 54.840 -0.167 0.000 0.826 273 L CB 2.486 44.514 42.059 -0.051 0.000 1.372 273 L HN 0.520 nan 8.230 nan 0.000 0.409 274 D N 5.384 125.728 120.400 -0.094 0.000 2.629 274 D HA 0.395 5.031 4.640 -0.006 0.000 0.250 274 D C -0.094 176.196 176.300 -0.017 0.000 1.126 274 D CA -0.234 53.757 54.000 -0.016 0.000 0.852 274 D CB 2.852 43.663 40.800 0.018 0.000 1.335 274 D HN 0.366 nan 8.370 nan 0.000 0.518 275 I N 2.943 123.506 120.570 -0.012 0.000 2.448 275 I HA 0.151 4.318 4.170 -0.006 0.000 0.284 275 I C 0.294 176.386 176.117 -0.042 0.000 1.135 275 I CA -0.190 61.090 61.300 -0.033 0.000 1.207 275 I CB -0.079 37.895 38.000 -0.043 0.000 1.548 275 I HN 0.215 nan 8.210 nan 0.000 0.543 276 M N 3.241 122.786 119.600 -0.091 0.000 2.247 276 M HA 0.217 4.693 4.480 -0.006 0.000 0.326 276 M C 1.114 177.340 176.300 -0.124 0.000 1.134 276 M CA 0.398 55.622 55.300 -0.127 0.000 1.136 276 M CB 0.709 33.137 32.600 -0.287 0.000 1.454 276 M HN 0.333 nan 8.290 nan 0.000 0.467 277 E N -1.373 118.786 120.200 -0.068 0.000 4.129 277 E HA -0.132 4.214 4.350 -0.006 0.000 0.354 277 E C -0.584 176.008 176.600 -0.013 0.000 0.673 277 E CA 0.367 56.745 56.400 -0.037 0.000 1.347 277 E CB -1.861 27.816 29.700 -0.038 0.000 1.722 277 E HN 0.552 nan 8.360 nan 0.000 0.410 278 V N 2.682 122.590 119.914 -0.009 0.000 2.450 278 V HA 0.055 4.172 4.120 -0.006 0.000 0.281 278 V C 0.806 176.904 176.094 0.006 0.000 1.019 278 V CA 0.312 62.613 62.300 0.002 0.000 1.062 278 V CB 0.585 32.408 31.823 0.000 0.000 0.979 278 V HN 0.136 nan 8.190 nan 0.000 0.477 279 N N 7.511 126.216 118.700 0.008 0.000 2.558 279 N HA 0.353 5.089 4.740 -0.006 0.000 0.242 279 N C -2.343 173.173 175.510 0.010 0.000 0.979 279 N CA -2.056 50.998 53.050 0.006 0.000 0.931 279 N CB 2.190 40.677 38.487 0.001 0.000 1.122 279 N HN 0.261 nan 8.380 nan 0.000 0.508 280 P HA 0.120 nan 4.420 nan 0.000 0.263 280 P C 0.011 177.317 177.300 0.010 0.000 1.386 280 P CA 0.658 63.765 63.100 0.012 0.000 0.797 280 P CB 0.020 31.727 31.700 0.012 0.000 1.381 281 T N -5.794 108.765 114.554 0.008 0.000 3.192 281 T HA 0.205 4.552 4.350 -0.006 0.000 0.295 281 T C 0.765 175.469 174.700 0.007 0.000 0.947 281 T CA -0.100 62.004 62.100 0.006 0.000 0.916 281 T CB -0.127 68.743 68.868 0.004 0.000 1.169 281 T HN -0.055 nan 8.240 nan 0.000 0.540 282 L N 1.627 122.856 121.223 0.010 0.000 2.808 282 L HA 0.437 4.773 4.340 -0.006 0.000 0.246 282 L C 0.974 177.853 176.870 0.015 0.000 1.153 282 L CA 0.191 55.039 54.840 0.013 0.000 0.956 282 L CB 0.157 42.225 42.059 0.016 0.000 1.270 282 L HN 0.462 nan 8.230 nan 0.000 0.528 283 G N 1.349 110.156 108.800 0.013 0.000 2.428 283 G HA2 0.229 4.185 3.960 -0.006 0.000 0.320 283 G HA3 0.229 4.185 3.960 -0.006 0.000 0.320 283 G C 0.108 175.013 174.900 0.009 0.000 1.098 283 G CA -0.379 44.729 45.100 0.013 0.000 0.984 283 G HN -0.089 nan 8.290 nan 0.000 0.444 284 K N 2.866 123.270 120.400 0.007 0.000 2.419 284 K HA 0.258 4.575 4.320 -0.006 0.000 0.282 284 K C 0.875 177.477 176.600 0.003 0.000 1.056 284 K CA 0.692 56.981 56.287 0.004 0.000 1.035 284 K CB -0.045 32.457 32.500 0.003 0.000 0.921 284 K HN 1.242 nan 8.250 nan 0.000 0.472 285 T N 0.253 114.809 114.554 0.003 0.000 0.541 285 T HA -0.088 4.258 4.350 -0.006 0.000 0.774 285 T C -2.233 172.469 174.700 0.004 0.000 0.992 285 T CA -0.440 61.661 62.100 0.002 0.000 4.077 285 T CB -1.028 67.839 68.868 -0.001 0.000 2.303 285 T HN 0.348 nan 8.240 nan 0.000 0.398 286 P HA 0.013 nan 4.420 nan 0.000 0.215 286 P C 1.576 178.880 177.300 0.006 0.000 1.157 286 P CA 1.746 64.849 63.100 0.006 0.000 0.863 286 P CB -0.083 31.619 31.700 0.004 0.000 0.787 287 E N 0.008 120.210 120.200 0.003 0.000 2.086 287 E HA -0.236 4.110 4.350 -0.006 0.000 0.200 287 E C 1.958 178.561 176.600 0.006 0.000 1.012 287 E CA 1.393 57.794 56.400 0.002 0.000 0.812 287 E CB -0.867 28.831 29.700 -0.003 0.000 0.743 287 E HN 0.405 nan 8.360 nan 0.000 0.453 288 E N 0.189 120.392 120.200 0.004 0.000 2.085 288 E HA -0.167 4.179 4.350 -0.006 0.000 0.194 288 E C 2.218 178.829 176.600 0.018 0.000 0.994 288 E CA 1.479 57.884 56.400 0.008 0.000 0.801 288 E CB -0.063 29.640 29.700 0.005 0.000 0.743 288 E HN 0.145 nan 8.360 nan 0.000 0.453 289 V N 1.179 121.103 119.914 0.016 0.000 2.307 289 V HA -0.216 3.900 4.120 -0.006 0.000 0.245 289 V C 2.341 178.449 176.094 0.022 0.000 1.045 289 V CA 2.090 64.402 62.300 0.019 0.000 1.024 289 V CB -0.869 30.963 31.823 0.015 0.000 0.651 289 V HN 0.287 nan 8.190 nan 0.000 0.449 290 T N -0.333 114.232 114.554 0.019 0.000 2.849 290 T HA -0.243 4.103 4.350 -0.006 0.000 0.270 290 T C 1.981 176.699 174.700 0.030 0.000 1.066 290 T CA 1.789 63.901 62.100 0.020 0.000 1.130 290 T CB -0.232 68.645 68.868 0.014 0.000 0.864 290 T HN 0.432 nan 8.240 nan 0.000 0.481 291 R N 0.549 121.071 120.500 0.036 0.000 2.075 291 R HA -0.038 4.298 4.340 -0.006 0.000 0.226 291 R C 2.428 178.779 176.300 0.084 0.000 1.114 291 R CA 1.393 57.528 56.100 0.058 0.000 0.972 291 R CB -0.363 29.967 30.300 0.050 0.000 0.869 291 R HN 0.241 nan 8.270 nan 0.000 0.437 292 T N 0.437 115.031 114.554 0.066 0.000 2.701 292 T HA -0.097 4.249 4.350 -0.006 0.000 0.263 292 T C 1.845 176.570 174.700 0.041 0.000 1.040 292 T CA 1.534 63.672 62.100 0.064 0.000 1.147 292 T CB -0.245 68.651 68.868 0.046 0.000 0.865 292 T HN 0.011 nan 8.240 nan 0.000 0.426 293 V N 2.223 122.155 119.914 0.030 0.000 2.287 293 V HA -0.229 3.887 4.120 -0.006 0.000 0.248 293 V C 2.364 178.470 176.094 0.020 0.000 1.053 293 V CA 1.909 64.220 62.300 0.017 0.000 1.027 293 V CB -0.865 30.969 31.823 0.017 0.000 0.646 293 V HN 0.420 nan 8.190 nan 0.000 0.447 294 N N -0.221 118.502 118.700 0.039 0.000 2.166 294 N HA -0.168 4.568 4.740 -0.006 0.000 0.186 294 N C 1.933 177.491 175.510 0.081 0.000 1.019 294 N CA 1.863 54.945 53.050 0.053 0.000 0.856 294 N CB -0.329 38.194 38.487 0.060 0.000 0.993 294 N HN 0.566 nan 8.380 nan 0.000 0.426 295 T N -1.513 113.107 114.554 0.111 0.000 3.067 295 T HA 0.227 4.573 4.350 -0.006 0.000 0.261 295 T C 1.698 176.347 174.700 -0.085 0.000 1.110 295 T CA 0.793 62.966 62.100 0.122 0.000 1.113 295 T CB -0.171 68.869 68.868 0.287 0.000 0.917 295 T HN 0.179 nan 8.240 nan 0.000 0.499 296 A N 0.860 123.637 122.820 -0.072 0.000 1.873 296 A HA 0.098 4.414 4.320 -0.006 0.000 0.215 296 A C 2.507 179.996 177.584 -0.158 0.000 1.186 296 A CA 1.596 53.546 52.037 -0.144 0.000 0.616 296 A CB -1.004 17.947 19.000 -0.082 0.000 0.823 296 A HN 0.423 nan 8.150 nan 0.000 0.442 297 V N 1.239 121.103 119.914 -0.084 0.000 2.392 297 V HA -0.148 3.969 4.120 -0.006 0.000 0.249 297 V C -0.133 175.909 176.094 -0.087 0.000 1.059 297 V CA 2.368 64.630 62.300 -0.064 0.000 1.051 297 V CB -1.398 30.414 31.823 -0.019 0.000 0.658 297 V HN 0.534 nan 8.190 nan 0.000 0.455 298 P HA -0.075 nan 4.420 nan 0.000 0.225 298 P C 1.851 179.014 177.300 -0.229 0.000 1.156 298 P CA 1.150 64.177 63.100 -0.122 0.000 0.787 298 P CB 0.132 31.790 31.700 -0.070 0.000 0.802 299 L N -0.390 120.638 121.223 -0.325 0.000 2.072 299 L HA -0.093 4.243 4.340 -0.006 0.000 0.205 299 L C 2.560 179.224 176.870 -0.345 0.000 1.079 299 L CA 1.944 56.525 54.840 -0.431 0.000 0.752 299 L CB -1.587 40.056 42.059 -0.692 0.000 0.906 299 L HN 0.034 nan 8.230 nan 0.000 0.436 300 T N 0.618 115.017 114.554 -0.258 0.000 2.643 300 T HA -0.199 4.147 4.350 -0.006 0.000 0.264 300 T C 1.991 176.581 174.700 -0.183 0.000 1.045 300 T CA 1.284 63.275 62.100 -0.183 0.000 1.155 300 T CB -0.505 68.348 68.868 -0.024 0.000 0.863 300 T HN 0.164 nan 8.240 nan 0.000 0.420 301 L N 1.071 122.251 121.223 -0.070 0.000 2.079 301 L HA -0.133 4.204 4.340 -0.006 0.000 0.210 301 L C 2.926 179.715 176.870 -0.136 0.000 1.081 301 L CA 1.161 55.989 54.840 -0.021 0.000 0.752 301 L CB -0.676 41.373 42.059 -0.018 0.000 0.896 301 L HN 0.293 nan 8.230 nan 0.000 0.433 302 S N -0.762 114.812 115.700 -0.211 0.000 2.382 302 S HA -0.192 4.275 4.470 -0.006 0.000 0.228 302 S C 2.011 176.429 174.600 -0.303 0.000 1.027 302 S CA 1.429 59.482 58.200 -0.246 0.000 0.991 302 S CB -0.301 62.761 63.200 -0.230 0.000 0.823 302 S HN 0.561 nan 8.310 nan 0.000 0.469 303 C N 0.777 119.836 119.300 -0.401 0.000 2.449 303 C HA 0.172 4.628 4.460 -0.006 0.000 0.283 303 C C 1.210 175.901 174.990 -0.499 0.000 1.453 303 C CA -0.064 58.657 59.018 -0.495 0.000 1.779 303 C CB -1.853 25.376 27.740 -0.852 0.000 1.779 303 C HN 0.597 nan 8.230 nan 0.000 0.546 304 F N 0.205 120.137 119.950 -0.030 0.000 2.698 304 F HA 0.451 4.975 4.527 -0.004 0.000 0.304 304 F C 1.579 177.435 175.800 0.093 0.000 1.108 304 F CA 0.315 58.300 58.000 -0.025 0.000 1.263 304 F CB -0.361 38.482 39.000 -0.260 0.000 1.013 304 F HN 0.246 nan 8.300 nan 0.000 0.532 305 G N -0.637 107.946 108.800 -0.362 0.000 2.797 305 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.195 305 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.195 305 G C 0.408 175.045 174.900 -0.438 0.000 1.026 305 G CA -0.375 44.401 45.100 -0.540 0.000 0.759 305 G HN 0.110 nan 8.290 nan 0.000 0.475 306 T N 3.479 117.879 114.554 -0.257 0.000 2.829 306 T HA 0.444 4.790 4.350 -0.006 0.000 0.293 306 T C 0.469 175.047 174.700 -0.203 0.000 0.970 306 T CA 0.746 62.746 62.100 -0.168 0.000 1.168 306 T CB 0.870 69.676 68.868 -0.103 0.000 0.911 306 T HN 0.461 nan 8.240 nan 0.000 0.535 307 K N 2.890 123.206 120.400 -0.139 0.000 2.296 307 K HA 0.744 5.060 4.320 -0.006 0.000 0.243 307 K C -0.024 176.546 176.600 -0.049 0.000 1.082 307 K CA -1.138 55.087 56.287 -0.105 0.000 0.929 307 K CB 1.396 33.846 32.500 -0.083 0.000 1.353 307 K HN 0.368 nan 8.250 nan 0.000 0.536 308 R N 0.000 120.487 120.500 -0.022 0.000 2.786 308 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 308 R CA 0.000 56.100 56.100 0.000 0.000 0.921 308 R CB 0.000 30.311 30.300 0.018 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535