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 2nmp_1_C DATA FIRST_RESID 10 DATA SEQUENCE GFLPHFQHFA TQAIHVGQDP EQWTSRAVVP PISLSTTFKQ GAPGQXXGFE DATA SEQUENCE YSRSGNPTRN CLEKAVAALD GAKYCLAFAS GLAATVTITH LLKAGDQIIC DATA SEQUENCE MDDVYGGTNR YFRQVASEFG LKISFVDCSK IKLLEAAITP ETKLVWIETP DATA SEQUENCE TNPTQKVIDI EGCAHIVHKH GDIILVVDNT FMSPYFQRPL ALGADISMYS DATA SEQUENCE ATKYMNGHSD VVMGLVSVNC ESLHNRLRFL QNSLGAVPSP IDCYLCNRGL DATA SEQUENCE KTLHVRMEKH FKNGMAVAQF LESNPWVEKV IYPGLPSHPQ HELVKRQCTG DATA SEQUENCE CTGMVTFYIK GTLQHAEIFL KNLKLFTLAE SLGGFESLAE LPAIMTHASV DATA SEQUENCE LKNDRDVLGI SDTLIRLSVG LEDEEDLLED LDQALKAAHP PS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.776 174.900 -0.207 0.000 0.946 10 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 11 F N 0.752 120.650 119.950 -0.087 0.000 2.410 11 F HA 0.544 5.071 4.527 0.000 0.000 0.334 11 F C 0.953 176.654 175.800 -0.164 0.000 1.134 11 F CA -0.896 57.021 58.000 -0.138 0.000 1.227 11 F CB 0.797 39.706 39.000 -0.152 0.000 1.194 11 F HN -0.098 nan 8.300 nan 0.000 0.571 12 L N 4.826 126.075 121.223 0.042 0.000 2.640 12 L HA 0.040 4.380 4.340 0.000 0.000 0.280 12 L C -2.157 174.602 176.870 -0.185 0.000 1.229 12 L CA -1.326 53.476 54.840 -0.063 0.000 0.919 12 L CB -0.597 41.424 42.059 -0.064 0.000 1.168 12 L HN 0.278 nan 8.230 nan 0.000 0.496 13 P HA 0.070 nan 4.420 nan 0.000 0.268 13 P C -0.837 176.260 177.300 -0.339 0.000 1.204 13 P CA -0.089 62.891 63.100 -0.200 0.000 0.768 13 P CB 0.254 31.906 31.700 -0.081 0.000 0.842 14 H N 1.295 120.185 119.070 -0.300 0.000 3.073 14 H HA -0.020 4.537 4.556 0.000 0.000 0.340 14 H C 0.136 175.238 175.328 -0.378 0.000 1.054 14 H CA 0.361 56.105 56.048 -0.507 0.000 1.372 14 H CB -0.213 29.336 29.762 -0.354 0.000 1.314 14 H HN 0.366 nan 8.280 nan 0.000 0.603 15 F N 2.015 121.962 119.950 -0.006 0.000 2.541 15 F HA -0.012 4.515 4.527 0.000 0.000 0.378 15 F C 1.081 176.900 175.800 0.031 0.000 1.068 15 F CA -0.434 57.582 58.000 0.026 0.000 1.199 15 F CB 0.216 39.273 39.000 0.096 0.000 1.091 15 F HN 0.404 nan 8.300 nan 0.000 0.555 16 Q N 2.942 122.820 119.800 0.130 0.000 2.349 16 Q HA -0.044 4.297 4.340 0.000 0.000 0.287 16 Q C 0.257 176.191 176.000 -0.111 0.000 1.044 16 Q CA 0.528 56.234 55.803 -0.161 0.000 0.918 16 Q CB 0.179 28.665 28.738 -0.420 0.000 1.242 16 Q HN 0.846 nan 8.270 nan 0.000 0.405 17 H N -0.795 118.358 119.070 0.138 0.000 3.395 17 H HA -0.260 4.296 4.556 0.000 0.000 0.222 17 H C 0.529 175.919 175.328 0.103 0.000 1.099 17 H CA 0.763 56.866 56.048 0.093 0.000 1.182 17 H CB -1.854 27.935 29.762 0.045 0.000 1.188 17 H HN 0.720 nan 8.280 nan 0.000 0.317 18 F N 1.428 121.443 119.950 0.108 0.000 2.091 18 F HA -0.245 4.282 4.527 0.000 0.000 0.299 18 F C 2.474 178.260 175.800 -0.022 0.000 1.103 18 F CA 2.014 60.071 58.000 0.095 0.000 1.228 18 F CB -0.304 38.809 39.000 0.188 0.000 0.984 18 F HN 0.320 nan 8.300 nan 0.000 0.477 19 A N -0.627 122.255 122.820 0.103 0.000 1.873 19 A HA -0.144 4.176 4.320 0.000 0.000 0.215 19 A C 2.137 179.618 177.584 -0.171 0.000 1.186 19 A CA 2.114 53.959 52.037 -0.319 0.000 0.616 19 A CB -1.401 17.255 19.000 -0.572 0.000 0.823 19 A HN 0.437 nan 8.150 nan 0.000 0.442 20 T N 0.443 114.988 114.554 -0.014 0.000 2.665 20 T HA -0.240 4.110 4.350 0.000 0.000 0.268 20 T C 2.037 176.776 174.700 0.066 0.000 1.035 20 T CA 1.901 64.055 62.100 0.089 0.000 1.151 20 T CB -0.381 68.560 68.868 0.122 0.000 0.862 20 T HN 0.634 nan 8.240 nan 0.000 0.438 21 Q N 0.592 120.377 119.800 -0.025 0.000 2.124 21 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 21 Q C 2.778 178.687 176.000 -0.152 0.000 0.977 21 Q CA 1.297 57.048 55.803 -0.088 0.000 0.850 21 Q CB -0.356 28.295 28.738 -0.146 0.000 0.901 21 Q HN 0.585 nan 8.270 nan 0.000 0.429 22 A N 0.908 123.584 122.820 -0.241 0.000 1.902 22 A HA -0.178 4.142 4.320 0.000 0.000 0.217 22 A C 2.038 179.543 177.584 -0.132 0.000 1.181 22 A CA 1.197 53.103 52.037 -0.218 0.000 0.623 22 A CB -0.575 18.308 19.000 -0.195 0.000 0.818 22 A HN 0.287 nan 8.150 nan 0.000 0.443 23 I N -1.595 118.891 120.570 -0.140 0.000 2.202 23 I HA -0.202 3.968 4.170 0.000 0.000 0.242 23 I C 2.319 178.271 176.117 -0.276 0.000 1.091 23 I CA 1.300 62.467 61.300 -0.221 0.000 1.368 23 I CB -0.282 37.544 38.000 -0.288 0.000 1.058 23 I HN 0.395 nan 8.210 nan 0.000 0.410 24 H N -0.703 118.342 119.070 -0.041 0.000 2.639 24 H HA 0.291 4.847 4.556 0.000 0.000 0.267 24 H C 0.446 175.756 175.328 -0.030 0.000 0.958 24 H CA 0.146 56.178 56.048 -0.027 0.000 1.221 24 H CB 0.420 30.163 29.762 -0.031 0.000 1.446 24 H HN 0.025 nan 8.280 nan 0.000 0.512 25 V N 1.001 120.944 119.914 0.049 0.000 2.614 25 V HA 0.225 4.346 4.120 0.000 0.000 0.291 25 V C 1.422 177.526 176.094 0.016 0.000 1.049 25 V CA 1.053 63.358 62.300 0.009 0.000 1.038 25 V CB 0.993 32.793 31.823 -0.039 0.000 0.980 25 V HN 0.758 nan 8.190 nan 0.000 0.481 26 G N 4.347 113.161 108.800 0.024 0.000 2.184 26 G HA2 -0.316 3.645 3.960 0.000 0.000 0.264 26 G HA3 -0.316 3.645 3.960 0.000 0.000 0.264 26 G C 0.601 175.566 174.900 0.108 0.000 0.975 26 G CA 0.684 45.816 45.100 0.053 0.000 0.642 26 G HN 0.667 nan 8.290 nan 0.000 0.536 27 Q N 0.130 119.991 119.800 0.101 0.000 2.179 27 Q HA 0.312 4.652 4.340 0.000 0.000 0.213 27 Q C 0.346 176.444 176.000 0.163 0.000 0.833 27 Q CA 0.070 55.968 55.803 0.158 0.000 0.990 27 Q CB 0.391 29.186 28.738 0.095 0.000 1.132 27 Q HN 0.514 nan 8.270 nan 0.000 0.493 28 D N 0.064 120.506 120.400 0.070 0.000 2.401 28 D HA 0.004 4.644 4.640 0.000 0.000 0.254 28 D C -1.663 174.607 176.300 -0.049 0.000 1.192 28 D CA -1.527 52.478 54.000 0.010 0.000 0.885 28 D CB 1.280 42.045 40.800 -0.059 0.000 1.147 28 D HN -0.002 nan 8.370 nan 0.000 0.478 29 P HA -0.159 nan 4.420 nan 0.000 0.217 29 P C 0.769 178.009 177.300 -0.100 0.000 1.148 29 P CA 0.902 64.045 63.100 0.072 0.000 0.828 29 P CB 0.229 31.992 31.700 0.105 0.000 0.783 30 E N -0.717 119.402 120.200 -0.136 0.000 2.396 30 E HA -0.189 4.161 4.350 0.000 0.000 0.200 30 E C 1.918 178.344 176.600 -0.289 0.000 1.023 30 E CA 0.867 57.173 56.400 -0.156 0.000 0.857 30 E CB -0.661 28.968 29.700 -0.118 0.000 0.775 30 E HN 0.410 nan 8.360 nan 0.000 0.525 31 Q N -1.429 118.012 119.800 -0.598 0.000 2.311 31 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 31 Q C -0.213 175.272 176.000 -0.859 0.000 0.954 31 Q CA 0.630 55.850 55.803 -0.972 0.000 0.885 31 Q CB 0.233 27.910 28.738 -1.769 0.000 0.963 31 Q HN 0.282 nan 8.270 nan 0.000 0.471 32 W N -1.557 119.763 121.300 0.033 0.000 2.719 32 W HA 0.275 4.935 4.660 -0.000 0.000 0.352 32 W C 1.072 177.606 176.519 0.025 0.000 1.085 32 W CA -0.895 56.469 57.345 0.032 0.000 1.187 32 W CB 0.675 30.151 29.460 0.027 0.000 1.417 32 W HN -0.276 nan 8.180 nan 0.000 0.557 33 T N -0.681 114.030 114.554 0.262 0.000 2.915 33 T HA -0.212 4.139 4.350 0.000 0.000 0.269 33 T C 1.749 176.533 174.700 0.140 0.000 1.071 33 T CA 1.857 64.046 62.100 0.149 0.000 1.132 33 T CB -0.388 68.549 68.868 0.116 0.000 0.878 33 T HN 0.509 nan 8.240 nan 0.000 0.479 34 S N 1.620 117.431 115.700 0.185 0.000 2.383 34 S HA -0.064 4.407 4.470 0.000 0.000 0.227 34 S C 1.093 175.777 174.600 0.140 0.000 1.026 34 S CA 0.355 58.635 58.200 0.133 0.000 0.981 34 S CB -0.216 63.041 63.200 0.094 0.000 0.818 34 S HN 0.392 nan 8.310 nan 0.000 0.472 35 R N 0.145 120.769 120.500 0.207 0.000 3.908 35 R HA -0.086 4.254 4.340 0.000 0.000 0.381 35 R C 0.260 176.683 176.300 0.205 0.000 1.135 35 R CA 0.700 56.904 56.100 0.173 0.000 0.990 35 R CB -2.891 27.465 30.300 0.095 0.000 1.557 35 R HN 0.671 nan 8.270 nan 0.000 0.535 36 A N 0.617 123.590 122.820 0.255 0.000 2.498 36 A HA 0.330 4.650 4.320 0.000 0.000 0.239 36 A C 1.730 179.444 177.584 0.216 0.000 1.068 36 A CA 0.413 52.551 52.037 0.169 0.000 0.766 36 A CB 0.543 19.571 19.000 0.047 0.000 1.003 36 A HN 0.033 nan 8.150 nan 0.000 0.497 37 V N 2.480 122.474 119.914 0.132 0.000 2.488 37 V HA -0.081 4.039 4.120 0.000 0.000 0.246 37 V C 0.816 176.982 176.094 0.120 0.000 1.046 37 V CA 1.319 63.694 62.300 0.125 0.000 1.053 37 V CB -0.298 31.572 31.823 0.079 0.000 0.679 37 V HN 0.572 nan 8.190 nan 0.000 0.458 38 V N 1.846 121.811 119.914 0.084 0.000 2.394 38 V HA 0.341 4.461 4.120 0.000 0.000 0.282 38 V C -2.379 173.731 176.094 0.027 0.000 1.031 38 V CA -1.959 60.389 62.300 0.081 0.000 0.881 38 V CB 0.997 32.874 31.823 0.090 0.000 0.982 38 V HN 0.298 nan 8.190 nan 0.000 0.451 39 P HA 0.208 nan 4.420 nan 0.000 0.264 39 P C -2.513 174.557 177.300 -0.382 0.000 1.193 39 P CA -0.810 62.128 63.100 -0.269 0.000 0.763 39 P CB -0.207 31.497 31.700 0.006 0.000 0.810 40 P HA 0.099 nan 4.420 nan 0.000 0.268 40 P C -0.300 176.754 177.300 -0.410 0.000 1.208 40 P CA 0.259 63.059 63.100 -0.500 0.000 0.777 40 P CB 0.329 31.711 31.700 -0.531 0.000 0.875 41 I N 0.928 121.281 120.570 -0.362 0.000 2.312 41 I HA 0.141 4.311 4.170 0.000 0.000 0.291 41 I C 0.675 176.653 176.117 -0.231 0.000 1.031 41 I CA -0.053 61.072 61.300 -0.290 0.000 1.293 41 I CB 0.824 38.610 38.000 -0.358 0.000 1.403 41 I HN 0.211 nan 8.210 nan 0.000 0.484 42 S N 7.044 122.632 115.700 -0.188 0.000 2.466 42 S HA 0.374 4.844 4.470 0.000 0.000 0.313 42 S C 1.011 175.523 174.600 -0.146 0.000 1.078 42 S CA -0.689 57.416 58.200 -0.160 0.000 1.115 42 S CB 0.350 63.470 63.200 -0.133 0.000 1.006 42 S HN 0.630 nan 8.310 nan 0.000 0.487 43 L N 3.409 124.539 121.223 -0.155 0.000 2.291 43 L HA 0.048 4.388 4.340 0.000 0.000 0.214 43 L C 1.596 178.355 176.870 -0.185 0.000 1.120 43 L CA 0.339 55.089 54.840 -0.150 0.000 0.799 43 L CB -0.539 41.438 42.059 -0.136 0.000 0.925 43 L HN 0.742 nan 8.230 nan 0.000 0.446 44 S N -0.786 114.772 115.700 -0.236 0.000 2.562 44 S HA 0.014 4.484 4.470 0.000 0.000 0.281 44 S C 1.259 175.577 174.600 -0.470 0.000 1.333 44 S CA 0.042 58.037 58.200 -0.341 0.000 1.052 44 S CB 1.313 64.281 63.200 -0.388 0.000 0.884 44 S HN 0.343 nan 8.310 nan 0.000 0.506 45 T N 0.189 114.477 114.554 -0.443 0.000 3.054 45 T HA 0.200 4.550 4.350 0.000 0.000 0.259 45 T C 0.707 175.069 174.700 -0.563 0.000 1.092 45 T CA 0.639 62.447 62.100 -0.488 0.000 1.121 45 T CB -0.569 68.081 68.868 -0.364 0.000 0.912 45 T HN 0.767 nan 8.240 nan 0.000 0.489 46 T N 0.455 114.658 114.554 -0.586 0.000 2.907 46 T HA 0.724 5.074 4.350 0.000 0.000 0.290 46 T C -1.364 172.842 174.700 -0.823 0.000 1.066 46 T CA -0.822 61.025 62.100 -0.421 0.000 1.012 46 T CB 1.572 70.388 68.868 -0.087 0.000 1.184 46 T HN 0.176 nan 8.240 nan 0.000 0.522 47 F N 0.189 120.180 119.950 0.068 0.000 2.588 47 F HA 0.467 4.994 4.527 0.000 0.000 0.314 47 F C 0.104 175.951 175.800 0.078 0.000 1.134 47 F CA -1.231 56.816 58.000 0.079 0.000 0.961 47 F CB 1.991 41.075 39.000 0.139 0.000 1.239 47 F HN 0.441 nan 8.300 nan 0.000 0.448 48 K N 2.965 123.493 120.400 0.213 0.000 2.451 48 K HA 0.125 4.445 4.320 0.000 0.000 0.280 48 K C -0.662 176.029 176.600 0.152 0.000 1.020 48 K CA 0.092 56.464 56.287 0.142 0.000 1.008 48 K CB 0.602 33.161 32.500 0.099 0.000 0.917 48 K HN 0.780 nan 8.250 nan 0.000 0.478 49 Q N 1.918 121.787 119.800 0.115 0.000 2.256 49 Q HA 0.192 4.532 4.340 0.000 0.000 0.257 49 Q C 1.027 177.066 176.000 0.064 0.000 0.936 49 Q CA -0.380 55.478 55.803 0.092 0.000 0.903 49 Q CB 1.747 30.536 28.738 0.086 0.000 1.263 49 Q HN 0.952 nan 8.270 nan 0.000 0.440 50 G N 1.393 110.224 108.800 0.053 0.000 2.534 50 G HA2 0.226 4.186 3.960 0.000 0.000 0.217 50 G HA3 0.226 4.186 3.960 0.000 0.000 0.217 50 G C 0.162 175.080 174.900 0.030 0.000 1.128 50 G CA 0.774 45.897 45.100 0.038 0.000 0.784 50 G HN 0.678 nan 8.290 nan 0.000 0.542 51 A N -1.617 121.222 122.820 0.031 0.000 2.571 51 A HA 0.564 4.884 4.320 0.000 0.000 0.296 51 A C -2.306 175.293 177.584 0.026 0.000 1.005 51 A CA -0.489 51.563 52.037 0.024 0.000 0.682 51 A CB -0.056 18.954 19.000 0.018 0.000 1.292 51 A HN -0.097 nan 8.150 nan 0.000 0.420 52 P HA -0.021 nan 4.420 nan 0.000 0.216 52 P C 1.398 178.710 177.300 0.021 0.000 1.150 52 P CA 1.990 65.104 63.100 0.023 0.000 0.837 52 P CB 0.231 31.942 31.700 0.018 0.000 0.786 53 G N -1.110 107.699 108.800 0.015 0.000 3.088 53 G HA2 -0.063 3.897 3.960 0.000 0.000 0.212 53 G HA3 -0.063 3.897 3.960 0.000 0.000 0.212 53 G C 0.702 175.607 174.900 0.009 0.000 1.173 53 G CA -0.208 44.899 45.100 0.012 0.000 0.779 53 G HN 0.266 nan 8.290 nan 0.000 0.540 58 F N 1.680 121.432 119.950 -0.329 0.000 2.425 58 F HA 0.546 5.073 4.527 0.000 0.000 0.331 58 F C 1.457 177.042 175.800 -0.358 0.000 1.085 58 F CA -0.047 57.575 58.000 -0.630 0.000 1.028 58 F CB 2.169 40.196 39.000 -1.621 0.000 1.177 58 F HN 0.734 nan 8.300 nan 0.000 0.487 59 E N 0.706 120.963 120.200 0.095 0.000 2.441 59 E HA 0.123 4.473 4.350 0.000 0.000 0.207 59 E C -0.906 176.060 176.600 0.611 0.000 0.803 59 E CA -0.024 56.585 56.400 0.348 0.000 1.240 59 E CB 0.822 30.639 29.700 0.195 0.000 1.233 59 E HN 0.547 nan 8.360 nan 0.000 0.590 60 Y N 0.732 121.256 120.300 0.373 0.000 2.401 60 Y HA 0.232 4.782 4.550 0.000 0.000 0.330 60 Y C 0.921 177.014 175.900 0.323 0.000 1.071 60 Y CA -0.485 57.808 58.100 0.321 0.000 1.049 60 Y CB 2.273 40.824 38.460 0.151 0.000 1.239 60 Y HN -0.014 nan 8.280 nan 0.000 0.437 61 S N 3.655 119.245 115.700 -0.183 0.000 2.380 61 S HA -0.238 4.233 4.470 0.000 0.000 0.229 61 S C 2.022 176.596 174.600 -0.044 0.000 1.043 61 S CA 2.259 60.419 58.200 -0.067 0.000 1.038 61 S CB -0.182 62.855 63.200 -0.271 0.000 0.872 61 S HN 0.832 nan 8.310 nan 0.000 0.456 62 R N 0.018 120.474 120.500 -0.074 0.000 2.285 62 R HA 0.029 4.369 4.340 0.000 0.000 0.213 62 R C 1.697 178.053 176.300 0.093 0.000 1.068 62 R CA 1.315 57.449 56.100 0.057 0.000 1.004 62 R CB -0.226 30.178 30.300 0.174 0.000 0.873 62 R HN 0.451 nan 8.270 nan 0.000 0.467 63 S N -1.526 114.262 115.700 0.147 0.000 2.470 63 S HA 0.187 4.658 4.470 0.000 0.000 0.222 63 S C 0.966 175.618 174.600 0.087 0.000 1.024 63 S CA 0.478 58.748 58.200 0.116 0.000 0.931 63 S CB 1.153 64.445 63.200 0.154 0.000 0.791 63 S HN 0.592 nan 8.310 nan 0.000 0.513 64 G N 1.940 110.814 108.800 0.124 0.000 3.246 64 G HA2 0.304 4.264 3.960 0.000 0.000 0.160 64 G HA3 0.304 4.264 3.960 0.000 0.000 0.160 64 G C -0.974 174.025 174.900 0.164 0.000 1.458 64 G CA -0.295 44.885 45.100 0.133 0.000 1.139 64 G HN 0.430 nan 8.290 nan 0.000 0.750 65 N N 0.290 119.019 118.700 0.049 0.000 2.647 65 N HA 0.385 5.126 4.740 0.000 0.000 0.266 65 N C -2.711 172.623 175.510 -0.293 0.000 1.373 65 N CA -1.326 51.547 53.050 -0.293 0.000 0.807 65 N CB 2.625 41.050 38.487 -0.104 0.000 1.513 65 N HN -0.039 nan 8.380 nan 0.000 0.505 66 P HA -0.026 nan 4.420 nan 0.000 0.216 66 P C 1.128 178.473 177.300 0.075 0.000 1.153 66 P CA 1.874 64.918 63.100 -0.094 0.000 0.848 66 P CB 0.081 31.740 31.700 -0.068 0.000 0.787 67 T N -1.098 113.448 114.554 -0.014 0.000 2.851 67 T HA -0.049 4.301 4.350 0.000 0.000 0.262 67 T C 1.900 176.627 174.700 0.045 0.000 1.043 67 T CA 0.733 62.848 62.100 0.024 0.000 1.140 67 T CB -0.415 68.442 68.868 -0.017 0.000 0.872 67 T HN 0.059 nan 8.240 nan 0.000 0.446 68 R N 1.177 121.689 120.500 0.021 0.000 2.105 68 R HA -0.117 4.223 4.340 0.000 0.000 0.239 68 R C 2.080 178.412 176.300 0.054 0.000 1.135 68 R CA 1.511 57.624 56.100 0.022 0.000 0.967 68 R CB -0.160 30.139 30.300 -0.002 0.000 0.861 68 R HN 0.252 nan 8.270 nan 0.000 0.442 69 N N 0.023 118.780 118.700 0.096 0.000 2.120 69 N HA -0.154 4.587 4.740 0.000 0.000 0.188 69 N C 1.764 177.344 175.510 0.117 0.000 1.024 69 N CA 1.544 54.672 53.050 0.129 0.000 0.852 69 N CB -0.650 37.961 38.487 0.207 0.000 1.003 69 N HN 0.249 nan 8.380 nan 0.000 0.424 70 C N 0.262 119.646 119.300 0.140 0.000 2.413 70 C HA -0.044 4.416 4.460 0.000 0.000 0.276 70 C C 2.683 177.716 174.990 0.072 0.000 1.236 70 C CA 0.165 59.261 59.018 0.131 0.000 1.735 70 C CB -1.226 26.623 27.740 0.183 0.000 2.031 70 C HN 0.440 nan 8.230 nan 0.000 0.474 71 L N 1.485 122.741 121.223 0.054 0.000 2.012 71 L HA -0.161 4.179 4.340 0.000 0.000 0.210 71 L C 2.404 179.286 176.870 0.020 0.000 1.073 71 L CA 1.970 56.823 54.840 0.021 0.000 0.748 71 L CB -0.926 41.141 42.059 0.014 0.000 0.891 71 L HN 0.398 nan 8.230 nan 0.000 0.431 72 E N -0.625 119.598 120.200 0.038 0.000 2.077 72 E HA -0.232 4.118 4.350 0.000 0.000 0.193 72 E C 2.164 178.788 176.600 0.041 0.000 0.989 72 E CA 1.300 57.728 56.400 0.047 0.000 0.800 72 E CB -0.118 29.619 29.700 0.061 0.000 0.746 72 E HN 0.505 nan 8.360 nan 0.000 0.452 73 K N 0.426 120.849 120.400 0.038 0.000 2.097 73 K HA -0.096 4.224 4.320 0.000 0.000 0.205 73 K C 2.213 178.802 176.600 -0.018 0.000 1.050 73 K CA 0.966 57.260 56.287 0.013 0.000 0.938 73 K CB -0.103 32.407 32.500 0.016 0.000 0.718 73 K HN 0.042 nan 8.250 nan 0.000 0.442 74 A N 1.007 123.815 122.820 -0.019 0.000 1.877 74 A HA -0.123 4.198 4.320 0.000 0.000 0.216 74 A C 2.341 179.877 177.584 -0.080 0.000 1.186 74 A CA 1.427 53.430 52.037 -0.057 0.000 0.620 74 A CB -0.600 18.369 19.000 -0.053 0.000 0.822 74 A HN 0.073 nan 8.150 nan 0.000 0.443 75 V N -0.181 119.703 119.914 -0.049 0.000 2.427 75 V HA -0.187 3.933 4.120 0.000 0.000 0.248 75 V C 3.021 179.102 176.094 -0.023 0.000 1.051 75 V CA 1.619 63.889 62.300 -0.050 0.000 1.048 75 V CB -1.225 30.581 31.823 -0.028 0.000 0.666 75 V HN 0.623 nan 8.190 nan 0.000 0.456 76 A N 0.507 123.323 122.820 -0.006 0.000 1.859 76 A HA -0.249 4.072 4.320 0.000 0.000 0.217 76 A C 2.494 180.043 177.584 -0.059 0.000 1.198 76 A CA 2.572 54.601 52.037 -0.014 0.000 0.629 76 A CB -1.090 17.891 19.000 -0.032 0.000 0.830 76 A HN 0.594 nan 8.150 nan 0.000 0.446 77 A N -0.420 122.346 122.820 -0.090 0.000 1.903 77 A HA -0.166 4.154 4.320 0.000 0.000 0.219 77 A C 2.197 179.684 177.584 -0.161 0.000 1.191 77 A CA 1.838 53.801 52.037 -0.122 0.000 0.638 77 A CB -0.737 18.183 19.000 -0.132 0.000 0.823 77 A HN 0.523 nan 8.150 nan 0.000 0.451 78 L N -0.980 120.117 121.223 -0.210 0.000 2.156 78 L HA -0.109 4.231 4.340 0.000 0.000 0.208 78 L C 1.645 178.493 176.870 -0.036 0.000 1.095 78 L CA 1.138 55.802 54.840 -0.293 0.000 0.770 78 L CB -0.465 41.376 42.059 -0.364 0.000 0.914 78 L HN 0.348 nan 8.230 nan 0.000 0.439 79 D N 0.288 120.686 120.400 -0.004 0.000 2.349 79 D HA 0.007 4.647 4.640 0.000 0.000 0.224 79 D C 1.362 177.640 176.300 -0.037 0.000 1.029 79 D CA 0.878 54.910 54.000 0.052 0.000 0.879 79 D CB 0.297 41.174 40.800 0.130 0.000 0.906 79 D HN 0.388 nan 8.370 nan 0.000 0.528 80 G N 1.049 109.799 108.800 -0.085 0.000 2.249 80 G HA2 -0.215 3.745 3.960 0.000 0.000 0.273 80 G HA3 -0.215 3.745 3.960 0.000 0.000 0.273 80 G C 0.363 175.214 174.900 -0.081 0.000 1.036 80 G CA 0.502 45.541 45.100 -0.101 0.000 0.824 80 G HN 0.543 nan 8.290 nan 0.000 0.504 81 A N -0.958 121.819 122.820 -0.071 0.000 2.281 81 A HA 0.834 5.154 4.320 0.000 0.000 0.329 81 A C 1.229 178.711 177.584 -0.170 0.000 1.122 81 A CA 0.109 52.100 52.037 -0.077 0.000 0.850 81 A CB 0.781 19.775 19.000 -0.009 0.000 1.207 81 A HN 0.199 nan 8.150 nan 0.000 0.495 82 K N -0.556 119.674 120.400 -0.284 0.000 2.167 82 K HA 0.038 4.359 4.320 0.000 0.000 0.203 82 K C -0.744 175.380 176.600 -0.793 0.000 1.052 82 K CA 1.277 57.185 56.287 -0.631 0.000 0.956 82 K CB -0.061 31.889 32.500 -0.915 0.000 0.735 82 K HN 0.673 nan 8.250 nan 0.000 0.451 83 Y N -1.071 119.158 120.300 -0.117 0.000 2.524 83 Y HA 0.340 4.890 4.550 0.000 0.000 0.347 83 Y C -0.489 175.405 175.900 -0.010 0.000 1.005 83 Y CA -1.332 56.678 58.100 -0.150 0.000 1.025 83 Y CB 1.900 40.102 38.460 -0.430 0.000 1.275 83 Y HN -0.112 nan 8.280 nan 0.000 0.460 84 C N 3.478 122.895 119.300 0.194 0.000 2.797 84 C HA 0.890 5.351 4.460 0.000 0.000 0.306 84 C C -1.600 173.500 174.990 0.184 0.000 1.207 84 C CA -0.766 58.364 59.018 0.187 0.000 1.507 84 C CB 0.376 28.194 27.740 0.129 0.000 2.028 84 C HN 0.803 nan 8.230 nan 0.000 0.475 85 L N 4.201 125.543 121.223 0.198 0.000 2.381 85 L HA 0.833 5.173 4.340 0.000 0.000 0.268 85 L C 0.172 177.030 176.870 -0.021 0.000 0.997 85 L CA -0.175 54.708 54.840 0.072 0.000 0.818 85 L CB 1.787 43.941 42.059 0.159 0.000 1.310 85 L HN 0.868 nan 8.230 nan 0.000 0.416 86 A N 2.183 124.806 122.820 -0.329 0.000 2.350 86 A HA 0.942 5.262 4.320 0.000 0.000 0.324 86 A C -1.261 175.985 177.584 -0.563 0.000 1.118 86 A CA -0.285 51.619 52.037 -0.222 0.000 0.783 86 A CB 0.754 19.701 19.000 -0.089 0.000 1.236 86 A HN 0.484 nan 8.150 nan 0.000 0.457 87 F N -0.136 119.853 119.950 0.065 0.000 2.650 87 F HA 0.575 5.102 4.527 0.001 0.000 0.320 87 F C 1.372 177.191 175.800 0.033 0.000 1.091 87 F CA -0.048 57.979 58.000 0.045 0.000 0.962 87 F CB 1.796 40.824 39.000 0.048 0.000 1.363 87 F HN 0.628 nan 8.300 nan 0.000 0.482 88 A N 0.375 123.329 122.820 0.223 0.000 2.032 88 A HA 0.138 4.458 4.320 0.000 0.000 0.221 88 A C 0.587 178.232 177.584 0.101 0.000 1.165 88 A CA 1.939 54.047 52.037 0.118 0.000 0.645 88 A CB -0.698 18.352 19.000 0.084 0.000 0.807 88 A HN 0.956 nan 8.150 nan 0.000 0.453 89 S N -5.603 110.173 115.700 0.126 0.000 2.627 89 S HA 0.469 4.939 4.470 0.000 0.000 0.268 89 S C 0.827 175.477 174.600 0.083 0.000 1.130 89 S CA 0.158 58.407 58.200 0.080 0.000 0.819 89 S CB 0.624 63.847 63.200 0.038 0.000 1.100 89 S HN 0.939 nan 8.310 nan 0.000 0.465 90 G N 0.494 109.330 108.800 0.060 0.000 2.418 90 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 90 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 90 G C 1.139 176.042 174.900 0.005 0.000 1.158 90 G CA 0.941 46.080 45.100 0.064 0.000 0.771 90 G HN 0.688 nan 8.290 nan 0.000 0.545 91 L N 0.572 121.773 121.223 -0.036 0.000 2.083 91 L HA -0.063 4.277 4.340 0.000 0.000 0.209 91 L C 3.378 180.112 176.870 -0.227 0.000 1.083 91 L CA 0.945 55.699 54.840 -0.142 0.000 0.752 91 L CB -0.378 41.610 42.059 -0.119 0.000 0.899 91 L HN 0.324 nan 8.230 nan 0.000 0.433 92 A N -0.006 122.731 122.820 -0.138 0.000 1.969 92 A HA -0.113 4.207 4.320 0.000 0.000 0.218 92 A C 2.535 179.913 177.584 -0.343 0.000 1.169 92 A CA 1.518 53.457 52.037 -0.164 0.000 0.635 92 A CB -0.523 18.473 19.000 -0.007 0.000 0.810 92 A HN 0.395 nan 8.150 nan 0.000 0.445 93 A N -0.833 121.785 122.820 -0.337 0.000 1.902 93 A HA -0.071 4.249 4.320 0.000 0.000 0.217 93 A C 2.306 179.709 177.584 -0.302 0.000 1.181 93 A CA 2.264 53.944 52.037 -0.596 0.000 0.623 93 A CB -1.166 17.748 19.000 -0.144 0.000 0.818 93 A HN 0.424 nan 8.150 nan 0.000 0.443 94 T N -0.394 114.072 114.554 -0.147 0.000 2.701 94 T HA -0.104 4.246 4.350 0.000 0.000 0.263 94 T C 1.894 176.479 174.700 -0.192 0.000 1.040 94 T CA 1.586 63.615 62.100 -0.119 0.000 1.147 94 T CB -0.472 68.165 68.868 -0.386 0.000 0.865 94 T HN 0.135 nan 8.240 nan 0.000 0.426 95 V N 1.656 121.330 119.914 -0.401 0.000 2.343 95 V HA -0.189 3.931 4.120 0.000 0.000 0.247 95 V C 2.800 178.904 176.094 0.017 0.000 1.051 95 V CA 1.982 64.071 62.300 -0.353 0.000 1.036 95 V CB -1.153 30.364 31.823 -0.508 0.000 0.654 95 V HN 0.540 nan 8.190 nan 0.000 0.451 96 T N 0.112 114.578 114.554 -0.147 0.000 2.708 96 T HA -0.131 4.219 4.350 0.000 0.000 0.266 96 T C 1.848 176.584 174.700 0.060 0.000 1.037 96 T CA 1.733 63.773 62.100 -0.100 0.000 1.146 96 T CB -0.277 68.366 68.868 -0.376 0.000 0.865 96 T HN 0.324 nan 8.240 nan 0.000 0.435 97 I N 1.182 121.780 120.570 0.047 0.000 2.208 97 I HA -0.201 3.969 4.170 0.000 0.000 0.245 97 I C 2.910 179.176 176.117 0.248 0.000 1.097 97 I CA 1.489 62.903 61.300 0.189 0.000 1.363 97 I CB -0.414 37.781 38.000 0.326 0.000 1.051 97 I HN 0.335 nan 8.210 nan 0.000 0.413 98 T N -1.499 113.223 114.554 0.281 0.000 2.962 98 T HA -0.222 4.128 4.350 0.000 0.000 0.270 98 T C 1.619 176.403 174.700 0.140 0.000 1.088 98 T CA 1.362 63.620 62.100 0.264 0.000 1.127 98 T CB -0.420 68.691 68.868 0.405 0.000 0.883 98 T HN 0.392 nan 8.240 nan 0.000 0.493 99 H N -0.081 119.057 119.070 0.113 0.000 2.559 99 H HA 0.242 4.799 4.556 0.000 0.000 0.273 99 H C 1.423 176.806 175.328 0.091 0.000 1.000 99 H CA 0.298 56.397 56.048 0.084 0.000 1.195 99 H CB -0.109 29.689 29.762 0.060 0.000 1.368 99 H HN 0.222 nan 8.280 nan 0.000 0.592 100 L N 0.267 121.597 121.223 0.177 0.000 2.633 100 L HA -0.016 4.325 4.340 0.000 0.000 0.235 100 L C 0.456 177.375 176.870 0.080 0.000 1.163 100 L CA 1.082 55.999 54.840 0.129 0.000 0.859 100 L CB -0.812 41.324 42.059 0.129 0.000 0.973 100 L HN 0.228 nan 8.230 nan 0.000 0.451 101 L N -1.311 119.944 121.223 0.053 0.000 2.343 101 L HA 0.485 4.826 4.340 0.000 0.000 0.264 101 L C 0.004 176.879 176.870 0.007 0.000 1.050 101 L CA -0.942 53.912 54.840 0.023 0.000 0.956 101 L CB 1.132 43.196 42.059 0.009 0.000 1.576 101 L HN -0.084 nan 8.230 nan 0.000 0.521 102 K N -0.465 119.934 120.400 -0.001 0.000 2.522 102 K HA 0.741 5.061 4.320 0.000 0.000 0.275 102 K C -1.221 175.381 176.600 0.002 0.000 1.006 102 K CA -0.910 55.379 56.287 0.003 0.000 0.890 102 K CB 1.685 34.191 32.500 0.011 0.000 1.475 102 K HN 0.472 nan 8.250 nan 0.000 0.441 103 A N 0.202 123.033 122.820 0.017 0.000 2.567 103 A HA 0.398 4.718 4.320 0.000 0.000 0.240 103 A C 1.235 178.820 177.584 0.001 0.000 1.053 103 A CA 1.331 53.379 52.037 0.018 0.000 0.755 103 A CB -1.272 17.746 19.000 0.031 0.000 0.978 103 A HN 1.482 nan 8.150 nan 0.000 0.507 104 G N 2.075 110.869 108.800 -0.010 0.000 2.259 104 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 104 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 104 G C -0.033 174.849 174.900 -0.029 0.000 1.001 104 G CA 0.201 45.290 45.100 -0.018 0.000 0.627 104 G HN 0.799 nan 8.290 nan 0.000 0.501 105 D N 1.081 121.463 120.400 -0.031 0.000 2.362 105 D HA 0.450 5.090 4.640 0.000 0.000 0.242 105 D C 0.478 176.736 176.300 -0.069 0.000 1.132 105 D CA 0.358 54.333 54.000 -0.042 0.000 0.907 105 D CB 1.019 41.799 40.800 -0.033 0.000 1.195 105 D HN 0.511 nan 8.370 nan 0.000 0.429 106 Q N 1.050 120.800 119.800 -0.084 0.000 2.306 106 Q HA 0.563 4.903 4.340 0.000 0.000 0.265 106 Q C -1.141 174.765 176.000 -0.157 0.000 1.022 106 Q CA -0.730 55.000 55.803 -0.122 0.000 0.853 106 Q CB 1.267 29.936 28.738 -0.114 0.000 1.327 106 Q HN 0.415 nan 8.270 nan 0.000 0.449 107 I N 3.903 124.328 120.570 -0.241 0.000 2.436 107 I HA 0.383 4.553 4.170 0.000 0.000 0.289 107 I C -0.501 175.401 176.117 -0.358 0.000 1.010 107 I CA -0.633 60.473 61.300 -0.324 0.000 1.098 107 I CB 1.826 39.495 38.000 -0.552 0.000 1.266 107 I HN 0.541 nan 8.210 nan 0.000 0.434 108 I N 5.337 125.749 120.570 -0.265 0.000 2.353 108 I HA 0.340 4.511 4.170 0.000 0.000 0.293 108 I C -0.429 175.554 176.117 -0.223 0.000 0.992 108 I CA -0.410 60.746 61.300 -0.241 0.000 1.268 108 I CB 1.599 39.517 38.000 -0.138 0.000 1.387 108 I HN 0.558 nan 8.210 nan 0.000 0.478 109 C N 7.650 126.779 119.300 -0.285 0.000 2.498 109 C HA 0.531 4.991 4.460 0.000 0.000 0.316 109 C C 0.218 175.266 174.990 0.098 0.000 1.209 109 C CA -0.903 58.054 59.018 -0.101 0.000 1.518 109 C CB 1.252 28.799 27.740 -0.321 0.000 2.147 109 C HN 0.802 nan 8.230 nan 0.000 0.483 110 M N 5.030 124.765 119.600 0.224 0.000 2.261 110 M HA 0.104 4.585 4.480 0.000 0.000 0.350 110 M C 1.446 177.940 176.300 0.323 0.000 1.343 110 M CA 0.599 56.035 55.300 0.227 0.000 1.003 110 M CB 0.342 33.072 32.600 0.216 0.000 1.848 110 M HN 0.809 nan 8.290 nan 0.000 0.456 111 D N 1.901 122.462 120.400 0.268 0.000 2.178 111 D HA -0.141 4.499 4.640 0.000 0.000 0.201 111 D C -0.115 176.295 176.300 0.183 0.000 0.980 111 D CA 1.157 55.321 54.000 0.274 0.000 0.842 111 D CB -0.450 40.450 40.800 0.167 0.000 0.948 111 D HN 0.661 nan 8.370 nan 0.000 0.472 112 D N -0.316 120.182 120.400 0.163 0.000 2.349 112 D HA 0.483 5.123 4.640 0.000 0.000 0.232 112 D C -1.365 175.043 176.300 0.181 0.000 1.071 112 D CA -0.704 53.378 54.000 0.138 0.000 0.832 112 D CB 1.425 42.279 40.800 0.090 0.000 1.086 112 D HN -0.108 nan 8.370 nan 0.000 0.504 113 V N 4.161 124.209 119.914 0.224 0.000 3.147 113 V HA 0.203 4.323 4.120 0.000 0.000 0.299 113 V C -1.289 174.975 176.094 0.282 0.000 1.302 113 V CA -1.087 61.373 62.300 0.267 0.000 1.015 113 V CB 1.695 33.711 31.823 0.322 0.000 1.086 113 V HN 0.550 nan 8.190 nan 0.000 0.437 114 Y N 3.097 123.486 120.300 0.148 0.000 2.969 114 Y HA 0.140 4.690 4.550 0.000 0.000 0.339 114 Y C 1.328 177.122 175.900 -0.177 0.000 1.272 114 Y CA 1.259 59.374 58.100 0.025 0.000 1.577 114 Y CB 0.983 39.477 38.460 0.056 0.000 1.234 114 Y HN 0.869 nan 8.280 nan 0.000 0.590 115 G N 4.577 112.609 108.800 -1.279 0.000 2.649 115 G HA2 -0.382 3.578 3.960 0.000 0.000 0.220 115 G HA3 -0.382 3.578 3.960 0.000 0.000 0.220 115 G C 1.642 176.032 174.900 -0.849 0.000 1.189 115 G CA 1.020 45.454 45.100 -1.109 0.000 0.777 115 G HN 1.070 nan 8.290 nan 0.000 0.602 116 G N -0.479 107.524 108.800 -1.329 0.000 2.448 116 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 116 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 116 G C 1.826 176.594 174.900 -0.220 0.000 1.127 116 G CA 1.826 46.617 45.100 -0.514 0.000 0.766 116 G HN 0.450 nan 8.290 nan 0.000 0.552 117 T N 0.812 115.266 114.554 -0.167 0.000 2.698 117 T HA -0.124 4.226 4.350 0.000 0.000 0.260 117 T C 2.279 176.860 174.700 -0.198 0.000 1.044 117 T CA 0.962 62.924 62.100 -0.231 0.000 1.149 117 T CB -0.362 68.424 68.868 -0.136 0.000 0.864 117 T HN 0.297 nan 8.240 nan 0.000 0.419 118 N N 1.451 120.125 118.700 -0.043 0.000 2.036 118 N HA -0.243 4.497 4.740 0.000 0.000 0.199 118 N C 2.098 177.631 175.510 0.038 0.000 1.036 118 N CA 1.955 55.051 53.050 0.077 0.000 0.870 118 N CB -0.295 38.145 38.487 -0.078 0.000 1.055 118 N HN 0.332 nan 8.380 nan 0.000 0.436 119 R N -0.770 119.687 120.500 -0.072 0.000 2.112 119 R HA -0.242 4.098 4.340 0.000 0.000 0.242 119 R C 2.457 178.760 176.300 0.006 0.000 1.137 119 R CA 2.013 58.088 56.100 -0.043 0.000 0.944 119 R CB -0.737 29.515 30.300 -0.079 0.000 0.857 119 R HN 0.437 nan 8.270 nan 0.000 0.435 120 Y N 0.362 120.560 120.300 -0.170 0.000 2.128 120 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 120 Y C 1.719 177.574 175.900 -0.075 0.000 1.154 120 Y CA 1.686 59.671 58.100 -0.191 0.000 1.149 120 Y CB -0.511 37.724 38.460 -0.375 0.000 0.976 120 Y HN 0.031 nan 8.280 nan 0.000 0.505 121 F N 0.193 119.992 119.950 -0.252 0.000 2.113 121 F HA -0.036 4.491 4.527 0.000 0.000 0.297 121 F C 2.786 178.495 175.800 -0.151 0.000 1.103 121 F CA 1.691 59.497 58.000 -0.323 0.000 1.248 121 F CB -1.102 37.782 39.000 -0.193 0.000 0.999 121 F HN -0.036 nan 8.300 nan 0.000 0.475 122 R N -0.001 120.629 120.500 0.216 0.000 2.075 122 R HA -0.130 4.210 4.340 0.000 0.000 0.232 122 R C 1.793 178.127 176.300 0.057 0.000 1.126 122 R CA 1.564 57.768 56.100 0.173 0.000 0.963 122 R CB -0.110 30.287 30.300 0.163 0.000 0.858 122 R HN 0.343 nan 8.270 nan 0.000 0.435 123 Q N -1.440 118.373 119.800 0.021 0.000 2.317 123 Q HA 0.102 4.442 4.340 0.000 0.000 0.220 123 Q C 1.061 177.072 176.000 0.019 0.000 0.873 123 Q CA 0.016 55.827 55.803 0.013 0.000 0.936 123 Q CB 1.491 30.239 28.738 0.017 0.000 1.105 123 Q HN 0.150 nan 8.270 nan 0.000 0.520 124 V N -1.137 118.771 119.914 -0.011 0.000 3.161 124 V HA 0.152 4.272 4.120 0.000 0.000 0.221 124 V C 1.695 177.841 176.094 0.085 0.000 1.296 124 V CA 1.002 63.342 62.300 0.067 0.000 1.306 124 V CB -0.197 31.717 31.823 0.152 0.000 1.171 124 V HN 0.185 nan 8.190 nan 0.000 0.513 125 A N 1.012 123.695 122.820 -0.228 0.000 2.015 125 A HA -0.147 4.173 4.320 0.000 0.000 0.219 125 A C 2.284 179.881 177.584 0.023 0.000 1.163 125 A CA 1.946 53.911 52.037 -0.120 0.000 0.646 125 A CB -0.610 18.191 19.000 -0.332 0.000 0.806 125 A HN 0.701 nan 8.150 nan 0.000 0.448 126 S N -0.439 115.246 115.700 -0.025 0.000 2.595 126 S HA -0.043 4.428 4.470 0.000 0.000 0.235 126 S C 1.116 175.685 174.600 -0.052 0.000 0.974 126 S CA 0.986 59.168 58.200 -0.030 0.000 0.942 126 S CB -0.245 62.938 63.200 -0.028 0.000 0.766 126 S HN 0.600 nan 8.310 nan 0.000 0.536 127 E N -0.128 120.032 120.200 -0.065 0.000 2.474 127 E HA 0.159 4.509 4.350 0.000 0.000 0.194 127 E C -0.489 175.765 176.600 -0.576 0.000 1.041 127 E CA 0.249 56.448 56.400 -0.334 0.000 0.874 127 E CB 0.105 29.511 29.700 -0.491 0.000 0.914 127 E HN 0.713 nan 8.360 nan 0.000 0.498 128 F N 0.247 120.173 119.950 -0.040 0.000 2.879 128 F HA 0.308 4.835 4.527 0.000 0.000 0.354 128 F C 1.083 176.855 175.800 -0.047 0.000 1.291 128 F CA -0.202 57.777 58.000 -0.036 0.000 1.238 128 F CB 1.215 40.193 39.000 -0.038 0.000 1.005 128 F HN -0.044 nan 8.300 nan 0.000 0.508 129 G N 1.118 109.935 108.800 0.028 0.000 2.176 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 129 G C -0.250 174.648 174.900 -0.004 0.000 1.024 129 G CA -0.184 44.919 45.100 0.005 0.000 0.755 129 G HN 0.368 nan 8.290 nan 0.000 0.507 130 L N -0.099 121.117 121.223 -0.011 0.000 2.322 130 L HA 0.550 4.890 4.340 0.000 0.000 0.281 130 L C 0.462 177.285 176.870 -0.079 0.000 1.014 130 L CA -1.045 53.766 54.840 -0.049 0.000 0.815 130 L CB 1.732 43.758 42.059 -0.056 0.000 1.247 130 L HN -0.097 nan 8.230 nan 0.000 0.421 131 K N 4.281 124.621 120.400 -0.099 0.000 2.211 131 K HA 0.446 4.766 4.320 0.000 0.000 0.275 131 K C -0.919 175.575 176.600 -0.177 0.000 1.024 131 K CA -0.610 55.611 56.287 -0.110 0.000 0.887 131 K CB 1.155 33.601 32.500 -0.090 0.000 1.084 131 K HN 0.393 nan 8.250 nan 0.000 0.463 132 I N 2.635 123.094 120.570 -0.186 0.000 2.362 132 I HA 0.251 4.421 4.170 0.000 0.000 0.289 132 I C -0.016 175.926 176.117 -0.291 0.000 0.994 132 I CA -0.637 60.471 61.300 -0.320 0.000 1.158 132 I CB 1.167 38.986 38.000 -0.302 0.000 1.315 132 I HN 0.305 nan 8.210 nan 0.000 0.451 133 S N 6.082 121.550 115.700 -0.386 0.000 2.502 133 S HA 0.669 5.139 4.470 0.000 0.000 0.304 133 S C -0.691 173.674 174.600 -0.393 0.000 1.097 133 S CA -0.430 57.620 58.200 -0.250 0.000 1.045 133 S CB 1.371 64.483 63.200 -0.147 0.000 1.019 133 S HN 0.279 nan 8.310 nan 0.000 0.481 134 F N 2.048 121.985 119.950 -0.021 0.000 2.404 134 F HA 0.616 5.144 4.527 0.000 0.000 0.354 134 F C 0.060 175.865 175.800 0.009 0.000 1.122 134 F CA -0.532 57.471 58.000 0.005 0.000 1.080 134 F CB 1.239 40.251 39.000 0.020 0.000 1.131 134 F HN 0.192 nan 8.300 nan 0.000 0.471 135 V N 2.086 122.098 119.914 0.164 0.000 2.971 135 V HA 0.301 4.421 4.120 0.000 0.000 0.309 135 V C -1.244 174.909 176.094 0.099 0.000 1.130 135 V CA -0.910 61.447 62.300 0.096 0.000 0.964 135 V CB 2.430 34.270 31.823 0.029 0.000 1.029 135 V HN 0.601 nan 8.190 nan 0.000 0.427 136 D N 1.920 122.366 120.400 0.076 0.000 2.483 136 D HA 0.349 4.989 4.640 0.000 0.000 0.281 136 D C 0.618 176.946 176.300 0.047 0.000 1.174 136 D CA 0.045 54.086 54.000 0.068 0.000 0.938 136 D CB 0.420 41.259 40.800 0.065 0.000 1.002 136 D HN 0.617 nan 8.370 nan 0.000 0.501 137 C N 1.506 120.829 119.300 0.038 0.000 5.816 137 C HA -0.276 4.184 4.460 0.000 0.000 0.323 137 C C 2.119 177.135 174.990 0.042 0.000 2.386 137 C CA 1.922 60.964 59.018 0.039 0.000 2.153 137 C CB -2.134 25.639 27.740 0.056 0.000 3.164 137 C HN 0.716 nan 8.230 nan 0.000 0.303 138 S N -1.656 114.073 115.700 0.047 0.000 2.540 138 S HA 0.281 4.751 4.470 0.000 0.000 0.218 138 S C 0.067 174.690 174.600 0.038 0.000 0.977 138 S CA 0.188 58.416 58.200 0.046 0.000 0.918 138 S CB 0.073 63.306 63.200 0.056 0.000 0.806 138 S HN 0.711 nan 8.310 nan 0.000 0.496 139 K N 1.596 122.017 120.400 0.034 0.000 2.507 139 K HA 0.443 4.763 4.320 0.000 0.000 0.253 139 K C 0.835 177.450 176.600 0.025 0.000 0.969 139 K CA -0.354 55.950 56.287 0.028 0.000 0.908 139 K CB 1.316 33.832 32.500 0.026 0.000 1.127 139 K HN 0.298 nan 8.250 nan 0.000 0.437 140 I N 1.338 121.922 120.570 0.025 0.000 2.151 140 I HA -0.379 3.791 4.170 0.000 0.000 0.243 140 I C 1.884 178.013 176.117 0.021 0.000 1.080 140 I CA 1.389 62.704 61.300 0.024 0.000 1.339 140 I CB -0.391 37.627 38.000 0.030 0.000 1.039 140 I HN 0.462 nan 8.210 nan 0.000 0.409 141 K N 1.745 122.158 120.400 0.022 0.000 2.362 141 K HA -0.024 4.296 4.320 0.000 0.000 0.200 141 K C 1.921 178.530 176.600 0.015 0.000 1.046 141 K CA 1.268 57.567 56.287 0.021 0.000 0.952 141 K CB -0.403 32.109 32.500 0.020 0.000 0.753 141 K HN 0.478 nan 8.250 nan 0.000 0.466 142 L N 0.710 121.942 121.223 0.015 0.000 2.131 142 L HA -0.081 4.259 4.340 0.000 0.000 0.206 142 L C 2.447 179.318 176.870 0.002 0.000 1.087 142 L CA 0.291 55.138 54.840 0.011 0.000 0.767 142 L CB -0.376 41.694 42.059 0.018 0.000 0.917 142 L HN 0.179 nan 8.230 nan 0.000 0.441 143 L N 0.058 121.283 121.223 0.002 0.000 2.072 143 L HA -0.158 4.182 4.340 0.000 0.000 0.205 143 L C 2.353 179.205 176.870 -0.029 0.000 1.079 143 L CA 1.694 56.525 54.840 -0.014 0.000 0.752 143 L CB -0.514 41.539 42.059 -0.010 0.000 0.906 143 L HN 0.192 nan 8.230 nan 0.000 0.436 144 E N -0.415 119.783 120.200 -0.003 0.000 2.097 144 E HA -0.275 4.075 4.350 0.000 0.000 0.196 144 E C 2.084 178.678 176.600 -0.010 0.000 1.000 144 E CA 1.373 57.784 56.400 0.018 0.000 0.804 144 E CB -0.197 29.531 29.700 0.047 0.000 0.740 144 E HN 0.666 nan 8.360 nan 0.000 0.454 145 A N 0.631 123.444 122.820 -0.011 0.000 1.930 145 A HA -0.023 4.297 4.320 0.000 0.000 0.217 145 A C 2.247 179.805 177.584 -0.044 0.000 1.175 145 A CA 1.535 53.563 52.037 -0.016 0.000 0.627 145 A CB -0.429 18.568 19.000 -0.005 0.000 0.815 145 A HN 0.365 nan 8.150 nan 0.000 0.443 146 A N -0.820 121.966 122.820 -0.056 0.000 2.169 146 A HA 0.338 4.658 4.320 0.000 0.000 0.212 146 A C 0.925 178.440 177.584 -0.116 0.000 1.153 146 A CA -0.076 51.918 52.037 -0.071 0.000 0.756 146 A CB -0.342 18.623 19.000 -0.059 0.000 0.813 146 A HN 0.454 nan 8.150 nan 0.000 0.471 147 I N 1.092 121.558 120.570 -0.174 0.000 2.634 147 I HA 0.178 4.349 4.170 0.000 0.000 0.284 147 I C -0.013 175.952 176.117 -0.252 0.000 1.124 147 I CA 0.357 61.488 61.300 -0.281 0.000 1.417 147 I CB 1.292 38.966 38.000 -0.543 0.000 1.396 147 I HN 0.082 nan 8.210 nan 0.000 0.571 148 T N 5.712 120.143 114.554 -0.204 0.000 2.896 148 T HA 0.269 4.619 4.350 0.000 0.000 0.297 148 T C -1.984 172.660 174.700 -0.093 0.000 1.108 148 T CA -1.056 60.972 62.100 -0.120 0.000 1.004 148 T CB 1.891 70.707 68.868 -0.086 0.000 1.159 148 T HN 0.282 nan 8.240 nan 0.000 0.499 149 P HA -0.094 nan 4.420 nan 0.000 0.219 149 P C 0.909 178.193 177.300 -0.026 0.000 1.144 149 P CA 1.119 64.209 63.100 -0.017 0.000 0.806 149 P CB 0.279 31.977 31.700 -0.005 0.000 0.771 150 E N -1.833 118.342 120.200 -0.042 0.000 2.299 150 E HA 0.002 4.352 4.350 0.000 0.000 0.193 150 E C 0.287 176.855 176.600 -0.053 0.000 0.998 150 E CA 0.404 56.779 56.400 -0.042 0.000 0.851 150 E CB -0.735 28.937 29.700 -0.047 0.000 0.795 150 E HN 0.139 nan 8.360 nan 0.000 0.492 151 T N 1.394 115.905 114.554 -0.071 0.000 2.831 151 T HA 0.022 4.372 4.350 0.000 0.000 0.291 151 T C 0.794 175.464 174.700 -0.049 0.000 0.981 151 T CA 0.608 62.659 62.100 -0.082 0.000 1.174 151 T CB 0.523 69.321 68.868 -0.117 0.000 0.929 151 T HN 0.051 nan 8.240 nan 0.000 0.532 152 K N 1.423 121.797 120.400 -0.043 0.000 2.538 152 K HA 0.235 4.555 4.320 0.000 0.000 0.215 152 K C -0.357 176.247 176.600 0.007 0.000 1.345 152 K CA -0.278 56.003 56.287 -0.010 0.000 0.985 152 K CB 0.755 33.253 32.500 -0.004 0.000 1.116 152 K HN 0.314 nan 8.250 nan 0.000 0.582 153 L N 1.272 122.486 121.223 -0.015 0.000 2.410 153 L HA 0.410 4.751 4.340 0.000 0.000 0.270 153 L C -1.520 175.345 176.870 -0.010 0.000 0.983 153 L CA -0.742 54.109 54.840 0.018 0.000 0.822 153 L CB 2.211 44.298 42.059 0.045 0.000 1.285 153 L HN -0.293 nan 8.230 nan 0.000 0.409 154 V N 4.587 124.512 119.914 0.019 0.000 2.376 154 V HA 0.329 4.449 4.120 0.000 0.000 0.287 154 V C -1.042 175.098 176.094 0.077 0.000 1.015 154 V CA -0.489 61.817 62.300 0.011 0.000 0.834 154 V CB 1.623 33.425 31.823 -0.035 0.000 1.001 154 V HN 0.751 nan 8.190 nan 0.000 0.428 155 W N 8.101 129.369 121.300 -0.053 0.000 2.314 155 W HA 0.688 5.348 4.660 0.000 0.000 0.310 155 W C -0.700 175.849 176.519 0.050 0.000 1.075 155 W CA -0.548 56.819 57.345 0.037 0.000 1.253 155 W CB 1.456 30.992 29.460 0.127 0.000 1.238 155 W HN 0.641 nan 8.180 nan 0.000 0.440 156 I N 1.655 122.165 120.570 -0.100 0.000 3.145 156 I HA 0.669 4.839 4.170 0.000 0.000 0.313 156 I C -1.462 174.618 176.117 -0.061 0.000 1.122 156 I CA -1.015 60.296 61.300 0.018 0.000 0.987 156 I CB 2.752 40.748 38.000 -0.006 0.000 1.236 156 I HN 0.353 nan 8.210 nan 0.000 0.453 157 E N 1.329 121.552 120.200 0.038 0.000 2.290 157 E HA 0.518 4.868 4.350 0.000 0.000 0.274 157 E C -1.651 174.942 176.600 -0.012 0.000 0.889 157 E CA -0.537 55.873 56.400 0.018 0.000 0.760 157 E CB 2.310 32.076 29.700 0.110 0.000 1.206 157 E HN 0.796 nan 8.360 nan 0.000 0.419 158 T N 4.215 118.747 114.554 -0.035 0.000 3.395 158 T HA 0.404 4.755 4.350 0.000 0.000 0.330 158 T C -2.914 171.789 174.700 0.005 0.000 1.076 158 T CA -1.458 60.632 62.100 -0.017 0.000 1.070 158 T CB 1.263 70.132 68.868 0.002 0.000 1.119 158 T HN 0.175 nan 8.240 nan 0.000 0.462 159 P HA 0.297 nan 4.420 nan 0.000 0.274 159 P C -0.026 177.178 177.300 -0.159 0.000 1.246 159 P CA -0.195 62.900 63.100 -0.009 0.000 0.795 159 P CB 0.243 31.983 31.700 0.068 0.000 1.006 160 T N -1.478 113.020 114.554 -0.094 0.000 2.910 160 T HA 0.246 4.596 4.350 0.000 0.000 0.293 160 T C 0.170 174.719 174.700 -0.252 0.000 1.015 160 T CA -0.647 61.372 62.100 -0.135 0.000 1.094 160 T CB 0.080 68.952 68.868 0.007 0.000 0.968 160 T HN 0.269 nan 8.240 nan 0.000 0.521 161 N N 3.110 121.652 118.700 -0.263 0.000 2.422 161 N HA 0.349 5.090 4.740 0.000 0.000 0.266 161 N C -1.912 173.651 175.510 0.089 0.000 1.007 161 N CA -2.642 50.338 53.050 -0.117 0.000 0.941 161 N CB 1.676 40.150 38.487 -0.022 0.000 1.115 161 N HN 0.400 nan 8.380 nan 0.000 0.492 162 P HA 0.157 nan 4.420 nan 0.000 0.267 162 P C 0.514 177.840 177.300 0.044 0.000 1.289 162 P CA 0.240 63.341 63.100 0.002 0.000 0.866 162 P CB 0.573 32.156 31.700 -0.195 0.000 1.309 163 T N 0.316 114.884 114.554 0.023 0.000 3.088 163 T HA 0.008 4.358 4.350 0.000 0.000 0.259 163 T C 0.779 175.559 174.700 0.133 0.000 1.122 163 T CA 0.341 62.481 62.100 0.066 0.000 1.095 163 T CB -0.606 68.293 68.868 0.052 0.000 0.930 163 T HN 0.226 nan 8.240 nan 0.000 0.508 164 Q N 0.668 120.551 119.800 0.137 0.000 2.475 164 Q HA -0.169 4.171 4.340 0.000 0.000 0.280 164 Q C -0.391 175.756 176.000 0.245 0.000 1.234 164 Q CA 0.519 56.441 55.803 0.198 0.000 0.873 164 Q CB -1.331 27.586 28.738 0.299 0.000 1.256 164 Q HN 0.527 nan 8.270 nan 0.000 0.475 165 K N 0.463 120.954 120.400 0.150 0.000 2.382 165 K HA 0.355 4.676 4.320 0.000 0.000 0.275 165 K C 0.001 176.686 176.600 0.142 0.000 1.009 165 K CA -0.034 56.341 56.287 0.147 0.000 0.970 165 K CB 1.034 33.589 32.500 0.091 0.000 0.934 165 K HN -0.058 nan 8.250 nan 0.000 0.479 166 V N 4.615 124.631 119.914 0.169 0.000 2.495 166 V HA 0.321 4.441 4.120 0.000 0.000 0.298 166 V C -0.409 175.730 176.094 0.075 0.000 1.031 166 V CA -0.915 61.448 62.300 0.106 0.000 0.871 166 V CB 1.434 33.318 31.823 0.101 0.000 0.988 166 V HN 0.524 nan 8.190 nan 0.000 0.432 167 I N 3.167 123.764 120.570 0.045 0.000 2.498 167 I HA 0.363 4.533 4.170 0.000 0.000 0.301 167 I C 0.200 176.331 176.117 0.022 0.000 0.984 167 I CA -0.236 61.084 61.300 0.034 0.000 1.204 167 I CB 1.430 39.445 38.000 0.024 0.000 1.362 167 I HN 0.525 nan 8.210 nan 0.000 0.471 168 D N 5.604 126.016 120.400 0.021 0.000 2.374 168 D HA 0.179 4.820 4.640 0.000 0.000 0.240 168 D C 1.095 177.402 176.300 0.012 0.000 1.229 168 D CA 0.292 54.301 54.000 0.016 0.000 0.895 168 D CB 0.527 41.337 40.800 0.018 0.000 1.046 168 D HN 0.416 nan 8.370 nan 0.000 0.498 169 I N 2.407 122.982 120.570 0.008 0.000 2.226 169 I HA -0.190 3.980 4.170 0.000 0.000 0.245 169 I C 2.241 178.362 176.117 0.008 0.000 1.100 169 I CA 0.763 62.063 61.300 0.000 0.000 1.374 169 I CB 0.024 38.024 38.000 0.000 0.000 1.057 169 I HN 0.478 nan 8.210 nan 0.000 0.413 170 E N 0.921 121.135 120.200 0.022 0.000 2.106 170 E HA -0.157 4.193 4.350 0.000 0.000 0.192 170 E C 2.263 178.895 176.600 0.053 0.000 0.984 170 E CA 1.064 57.486 56.400 0.037 0.000 0.806 170 E CB -0.134 29.585 29.700 0.031 0.000 0.750 170 E HN 0.520 nan 8.360 nan 0.000 0.458 171 G N 0.843 109.668 108.800 0.042 0.000 2.514 171 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 171 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 171 G C 1.748 176.678 174.900 0.050 0.000 1.198 171 G CA 1.113 46.248 45.100 0.058 0.000 0.780 171 G HN 0.380 nan 8.290 nan 0.000 0.565 172 C N 0.880 120.185 119.300 0.010 0.000 2.429 172 C HA 0.178 4.638 4.460 0.000 0.000 0.277 172 C C 3.556 178.496 174.990 -0.083 0.000 1.262 172 C CA 0.796 59.797 59.018 -0.029 0.000 1.733 172 C CB -1.071 26.645 27.740 -0.039 0.000 2.010 172 C HN 0.598 nan 8.230 nan 0.000 0.483 173 A N 0.398 123.170 122.820 -0.079 0.000 1.873 173 A HA -0.309 4.011 4.320 0.000 0.000 0.218 173 A C 1.913 179.429 177.584 -0.113 0.000 1.193 173 A CA 2.536 54.473 52.037 -0.167 0.000 0.629 173 A CB -1.200 17.795 19.000 -0.009 0.000 0.826 173 A HN 0.785 nan 8.150 nan 0.000 0.447 174 H N 0.193 119.241 119.070 -0.036 0.000 2.421 174 H HA -0.079 4.477 4.556 0.000 0.000 0.298 174 H C 1.704 177.033 175.328 0.002 0.000 1.087 174 H CA 1.879 57.936 56.048 0.015 0.000 1.330 174 H CB -0.289 29.484 29.762 0.018 0.000 1.388 174 H HN 0.577 nan 8.280 nan 0.000 0.526 175 I N -1.716 118.751 120.570 -0.172 0.000 2.703 175 I HA -0.026 4.144 4.170 0.000 0.000 0.259 175 I C 1.521 177.600 176.117 -0.063 0.000 1.151 175 I CA 0.722 61.910 61.300 -0.186 0.000 1.470 175 I CB -0.154 37.814 38.000 -0.054 0.000 1.112 175 I HN 0.081 nan 8.210 nan 0.000 0.437 176 V N 1.414 121.263 119.914 -0.108 0.000 2.667 176 V HA -0.167 3.954 4.120 0.000 0.000 0.252 176 V C 2.246 178.327 176.094 -0.022 0.000 1.065 176 V CA 1.605 63.852 62.300 -0.087 0.000 1.083 176 V CB -1.213 30.483 31.823 -0.212 0.000 0.692 176 V HN 0.542 nan 8.190 nan 0.000 0.468 177 H N -0.741 118.328 119.070 -0.002 0.000 2.553 177 H HA 0.139 4.695 4.556 0.000 0.000 0.265 177 H C 2.089 177.391 175.328 -0.043 0.000 0.964 177 H CA 0.379 56.424 56.048 -0.005 0.000 1.156 177 H CB 0.233 29.999 29.762 0.007 0.000 1.411 177 H HN 0.372 nan 8.280 nan 0.000 0.558 178 K N 0.024 120.412 120.400 -0.020 0.000 2.167 178 K HA -0.075 4.245 4.320 0.000 0.000 0.203 178 K C 1.275 177.783 176.600 -0.154 0.000 1.052 178 K CA 0.728 56.927 56.287 -0.147 0.000 0.956 178 K CB 0.195 32.500 32.500 -0.326 0.000 0.735 178 K HN 0.318 nan 8.250 nan 0.000 0.451 179 H N -1.353 117.704 119.070 -0.021 0.000 2.529 179 H HA 0.095 4.651 4.556 0.000 0.000 0.277 179 H C 0.951 176.282 175.328 0.006 0.000 0.999 179 H CA 0.710 56.749 56.048 -0.013 0.000 1.256 179 H CB 0.757 30.504 29.762 -0.024 0.000 1.402 179 H HN 0.427 nan 8.280 nan 0.000 0.566 180 G N 0.056 108.927 108.800 0.119 0.000 2.254 180 G HA2 -0.244 3.716 3.960 0.000 0.000 0.193 180 G HA3 -0.244 3.716 3.960 0.000 0.000 0.193 180 G C -1.032 173.920 174.900 0.085 0.000 1.233 180 G CA -0.207 44.940 45.100 0.077 0.000 1.290 180 G HN 0.209 nan 8.290 nan 0.000 0.517 181 D N 1.720 122.159 120.400 0.064 0.000 2.845 181 D HA 0.488 5.129 4.640 0.000 0.000 0.235 181 D C 0.291 176.633 176.300 0.070 0.000 1.158 181 D CA 0.034 54.068 54.000 0.057 0.000 0.990 181 D CB -0.753 40.068 40.800 0.034 0.000 1.094 181 D HN 0.445 nan 8.370 nan 0.000 0.486 182 I N 2.042 122.678 120.570 0.111 0.000 2.433 182 I HA 0.322 4.492 4.170 0.000 0.000 0.292 182 I C 0.192 176.391 176.117 0.137 0.000 1.001 182 I CA -1.023 60.335 61.300 0.097 0.000 1.119 182 I CB 2.059 40.100 38.000 0.067 0.000 1.289 182 I HN -0.091 nan 8.210 nan 0.000 0.438 183 I N 6.463 127.091 120.570 0.097 0.000 2.352 183 I HA 0.172 4.342 4.170 0.000 0.000 0.290 183 I C -0.411 175.749 176.117 0.072 0.000 1.036 183 I CA -0.467 60.898 61.300 0.109 0.000 1.336 183 I CB 1.195 39.253 38.000 0.096 0.000 1.407 183 I HN 0.345 nan 8.210 nan 0.000 0.497 184 L N 8.935 130.198 121.223 0.067 0.000 2.265 184 L HA 0.464 4.805 4.340 0.000 0.000 0.289 184 L C -0.490 176.342 176.870 -0.062 0.000 1.033 184 L CA -0.177 54.649 54.840 -0.023 0.000 0.814 184 L CB 1.227 43.231 42.059 -0.091 0.000 1.203 184 L HN 0.277 nan 8.230 nan 0.000 0.423 185 V N 5.919 125.740 119.914 -0.155 0.000 2.472 185 V HA 0.521 4.641 4.120 0.000 0.000 0.290 185 V C -0.327 175.478 176.094 -0.481 0.000 1.037 185 V CA -0.613 61.473 62.300 -0.358 0.000 0.908 185 V CB 1.839 33.316 31.823 -0.576 0.000 0.985 185 V HN 0.502 nan 8.190 nan 0.000 0.454 186 V N 3.573 123.230 119.914 -0.429 0.000 2.444 186 V HA 0.357 4.477 4.120 0.000 0.000 0.294 186 V C -0.502 175.337 176.094 -0.425 0.000 1.022 186 V CA -0.634 61.442 62.300 -0.374 0.000 0.850 186 V CB 1.917 33.617 31.823 -0.205 0.000 0.992 186 V HN 0.912 nan 8.190 nan 0.000 0.426 187 D N 3.969 124.131 120.400 -0.397 0.000 2.339 187 D HA 0.151 4.791 4.640 0.000 0.000 0.241 187 D C 0.309 176.515 176.300 -0.157 0.000 1.183 187 D CA 0.052 53.906 54.000 -0.244 0.000 0.859 187 D CB 0.984 41.780 40.800 -0.007 0.000 1.067 187 D HN 0.508 nan 8.370 nan 0.000 0.484 188 N N 2.323 120.861 118.700 -0.271 0.000 2.275 188 N HA 0.058 4.799 4.740 0.000 0.000 0.236 188 N C 0.949 176.530 175.510 0.118 0.000 1.154 188 N CA -0.105 52.849 53.050 -0.159 0.000 0.866 188 N CB 0.414 38.673 38.487 -0.380 0.000 1.093 188 N HN 0.226 nan 8.380 nan 0.000 0.515 189 T N 0.025 114.699 114.554 0.201 0.000 2.597 189 T HA -0.168 4.182 4.350 0.000 0.000 0.267 189 T C 1.138 176.184 174.700 0.577 0.000 1.053 189 T CA 1.456 63.817 62.100 0.435 0.000 1.165 189 T CB -0.371 68.716 68.868 0.365 0.000 0.863 189 T HN 0.218 nan 8.240 nan 0.000 0.427 190 F N 0.483 120.584 119.950 0.253 0.000 2.171 190 F HA 0.023 4.550 4.527 0.000 0.000 0.300 190 F C 2.347 178.237 175.800 0.150 0.000 1.090 190 F CA 0.787 58.953 58.000 0.277 0.000 1.293 190 F CB -0.416 38.696 39.000 0.187 0.000 1.013 190 F HN 0.142 nan 8.300 nan 0.000 0.486 191 M N -1.114 118.680 119.600 0.322 0.000 2.552 191 M HA 0.117 4.597 4.480 0.000 0.000 0.264 191 M C 0.764 177.217 176.300 0.256 0.000 1.159 191 M CA 1.059 56.491 55.300 0.221 0.000 1.176 191 M CB -0.887 31.840 32.600 0.213 0.000 1.327 191 M HN 0.167 nan 8.290 nan 0.000 0.481 192 S N 0.792 116.705 115.700 0.355 0.000 3.493 192 S HA -0.055 4.415 4.470 0.000 0.000 0.825 192 S C -2.307 172.524 174.600 0.384 0.000 1.181 192 S CA 0.022 58.454 58.200 0.387 0.000 1.045 192 S CB -1.440 61.864 63.200 0.173 0.000 0.630 192 S HN 0.237 nan 8.310 nan 0.000 0.345 193 P HA 0.045 nan 4.420 nan 0.000 0.242 193 P C 1.211 178.744 177.300 0.388 0.000 1.197 193 P CA 1.055 64.410 63.100 0.425 0.000 0.765 193 P CB -0.281 31.672 31.700 0.421 0.000 0.936 194 Y N 0.035 120.281 120.300 -0.090 0.000 2.242 194 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 194 Y C 1.799 177.442 175.900 -0.429 0.000 1.137 194 Y CA 1.645 59.294 58.100 -0.752 0.000 1.181 194 Y CB -0.620 37.207 38.460 -1.056 0.000 0.989 194 Y HN -0.199 nan 8.280 nan 0.000 0.527 195 F N -0.834 119.103 119.950 -0.021 0.000 2.717 195 F HA 0.202 4.730 4.527 0.001 0.000 0.295 195 F C 0.609 176.419 175.800 0.018 0.000 1.117 195 F CA 0.151 58.067 58.000 -0.140 0.000 1.361 195 F CB 0.532 39.429 39.000 -0.172 0.000 1.112 195 F HN -0.117 nan 8.300 nan 0.000 0.594 196 Q N 0.319 120.336 119.800 0.361 0.000 2.352 196 Q HA 0.355 4.696 4.340 0.000 0.000 0.270 196 Q C -1.134 175.031 176.000 0.276 0.000 1.006 196 Q CA -0.640 55.348 55.803 0.309 0.000 0.880 196 Q CB 1.638 30.493 28.738 0.195 0.000 1.392 196 Q HN 0.112 nan 8.270 nan 0.000 0.401 197 R N 4.472 125.096 120.500 0.207 0.000 2.477 197 R HA 0.253 4.593 4.340 0.000 0.000 0.285 197 R C -2.066 174.262 176.300 0.047 0.000 1.415 197 R CA -1.737 54.401 56.100 0.062 0.000 1.446 197 R CB 1.126 31.331 30.300 -0.160 0.000 1.110 197 R HN 0.441 nan 8.270 nan 0.000 0.590 198 P HA -0.199 nan 4.420 nan 0.000 0.216 198 P C 1.009 178.315 177.300 0.010 0.000 1.150 198 P CA 1.279 64.383 63.100 0.007 0.000 0.843 198 P CB 0.279 31.953 31.700 -0.044 0.000 0.787 199 L N -1.157 120.072 121.223 0.010 0.000 2.083 199 L HA -0.134 4.206 4.340 0.000 0.000 0.209 199 L C 2.506 179.384 176.870 0.012 0.000 1.083 199 L CA 1.518 56.367 54.840 0.015 0.000 0.752 199 L CB -1.217 40.851 42.059 0.014 0.000 0.899 199 L HN -0.064 nan 8.230 nan 0.000 0.433 200 A N -0.159 122.659 122.820 -0.003 0.000 2.019 200 A HA -0.077 4.243 4.320 0.000 0.000 0.219 200 A C 2.039 179.641 177.584 0.030 0.000 1.164 200 A CA 1.192 53.231 52.037 0.004 0.000 0.644 200 A CB -0.533 18.459 19.000 -0.014 0.000 0.805 200 A HN 0.414 nan 8.150 nan 0.000 0.449 201 L N -1.360 119.885 121.223 0.037 0.000 2.611 201 L HA 0.287 4.627 4.340 0.000 0.000 0.229 201 L C 1.502 178.403 176.870 0.052 0.000 1.137 201 L CA 0.564 55.430 54.840 0.043 0.000 0.901 201 L CB 0.103 42.186 42.059 0.041 0.000 1.098 201 L HN 0.528 nan 8.230 nan 0.000 0.456 202 G N -0.479 108.359 108.800 0.063 0.000 2.179 202 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 202 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 202 G C 0.431 175.419 174.900 0.145 0.000 0.990 202 G CA -0.167 44.999 45.100 0.110 0.000 0.646 202 G HN 0.459 nan 8.290 nan 0.000 0.517 203 A N 0.203 123.069 122.820 0.076 0.000 2.466 203 A HA 0.509 4.830 4.320 0.000 0.000 0.238 203 A C 1.250 178.892 177.584 0.097 0.000 1.074 203 A CA 0.981 53.053 52.037 0.059 0.000 0.774 203 A CB 0.307 19.301 19.000 -0.010 0.000 1.015 203 A HN 0.221 nan 8.150 nan 0.000 0.498 204 D N 0.352 120.816 120.400 0.106 0.000 2.216 204 D HA 0.123 4.763 4.640 0.000 0.000 0.208 204 D C 0.202 176.541 176.300 0.064 0.000 0.960 204 D CA 1.334 55.395 54.000 0.100 0.000 0.861 204 D CB 0.169 41.046 40.800 0.129 0.000 0.985 204 D HN 0.509 nan 8.370 nan 0.000 0.493 205 I N 0.070 120.649 120.570 0.015 0.000 2.647 205 I HA 0.108 4.278 4.170 0.000 0.000 0.295 205 I C -0.596 175.469 176.117 -0.086 0.000 1.078 205 I CA -0.688 60.608 61.300 -0.007 0.000 1.048 205 I CB 2.521 40.515 38.000 -0.010 0.000 1.239 205 I HN -0.238 nan 8.210 nan 0.000 0.421 206 S N 7.808 123.471 115.700 -0.063 0.000 2.596 206 S HA 0.646 5.116 4.470 0.000 0.000 0.318 206 S C -0.745 173.734 174.600 -0.202 0.000 1.097 206 S CA -0.682 57.418 58.200 -0.167 0.000 1.080 206 S CB 1.338 64.478 63.200 -0.100 0.000 0.991 206 S HN 0.608 nan 8.310 nan 0.000 0.471 207 M N 4.384 123.771 119.600 -0.356 0.000 2.598 207 M HA 0.583 5.063 4.480 0.000 0.000 0.317 207 M C -2.272 173.815 176.300 -0.355 0.000 1.179 207 M CA -0.492 54.694 55.300 -0.191 0.000 0.936 207 M CB 1.688 34.211 32.600 -0.128 0.000 1.713 207 M HN 0.863 nan 8.290 nan 0.000 0.460 208 Y N 0.177 120.556 120.300 0.131 0.000 2.492 208 Y HA 0.330 4.880 4.550 0.001 0.000 0.346 208 Y C 0.077 176.060 175.900 0.139 0.000 0.997 208 Y CA -0.739 57.448 58.100 0.144 0.000 1.025 208 Y CB 1.971 40.520 38.460 0.148 0.000 1.263 208 Y HN 0.677 nan 8.280 nan 0.000 0.454 209 S N 1.595 117.456 115.700 0.269 0.000 2.405 209 S HA 0.453 4.923 4.470 0.000 0.000 0.291 209 S C 0.891 175.603 174.600 0.186 0.000 1.137 209 S CA 0.047 58.348 58.200 0.169 0.000 1.061 209 S CB 0.274 63.505 63.200 0.050 0.000 1.001 209 S HN 0.856 nan 8.310 nan 0.000 0.507 210 A N 4.590 127.510 122.820 0.166 0.000 2.119 210 A HA 0.059 4.379 4.320 0.000 0.000 0.217 210 A C 2.055 179.681 177.584 0.070 0.000 1.153 210 A CA 1.421 53.529 52.037 0.119 0.000 0.692 210 A CB -1.110 17.945 19.000 0.092 0.000 0.799 210 A HN 0.827 nan 8.150 nan 0.000 0.458 211 T N 0.284 114.867 114.554 0.048 0.000 2.792 211 T HA -0.208 4.142 4.350 0.000 0.000 0.268 211 T C 1.589 176.266 174.700 -0.037 0.000 1.059 211 T CA 2.078 64.180 62.100 0.003 0.000 1.136 211 T CB -0.146 68.713 68.868 -0.014 0.000 0.846 211 T HN 0.465 nan 8.240 nan 0.000 0.489 212 K N -0.130 120.255 120.400 -0.025 0.000 3.502 212 K HA 0.348 4.668 4.320 0.000 0.000 0.163 212 K C 1.701 178.226 176.600 -0.126 0.000 1.142 212 K CA 0.483 56.694 56.287 -0.127 0.000 1.539 212 K CB -0.860 31.587 32.500 -0.089 0.000 2.125 212 K HN 0.194 nan 8.250 nan 0.000 0.491 213 Y N 0.532 120.834 120.300 0.003 0.000 2.220 213 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 213 Y C 2.168 178.093 175.900 0.043 0.000 1.129 213 Y CA 0.740 58.843 58.100 0.006 0.000 1.161 213 Y CB 0.009 38.479 38.460 0.017 0.000 0.997 213 Y HN 0.075 nan 8.280 nan 0.000 0.522 214 M N 0.141 119.862 119.600 0.203 0.000 2.110 214 M HA -0.331 4.149 4.480 0.000 0.000 0.257 214 M C 1.998 178.357 176.300 0.098 0.000 1.071 214 M CA 1.765 57.120 55.300 0.093 0.000 1.096 214 M CB -1.462 31.134 32.600 -0.007 0.000 1.300 214 M HN 0.423 nan 8.290 nan 0.000 0.411 215 N N -0.785 117.970 118.700 0.090 0.000 2.173 215 N HA -0.096 4.644 4.740 0.000 0.000 0.184 215 N C 1.405 177.054 175.510 0.232 0.000 1.025 215 N CA 1.414 54.529 53.050 0.108 0.000 0.852 215 N CB 0.245 38.772 38.487 0.066 0.000 0.998 215 N HN 0.473 nan 8.380 nan 0.000 0.427 216 G N 0.172 109.048 108.800 0.126 0.000 2.189 216 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 216 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 216 G C 0.112 174.920 174.900 -0.154 0.000 0.975 216 G CA 1.046 46.172 45.100 0.044 0.000 0.644 216 G HN 0.639 nan 8.290 nan 0.000 0.537 217 H N -0.450 118.562 119.070 -0.097 0.000 2.581 217 H HA 0.504 5.060 4.556 0.000 0.000 0.275 217 H C 1.491 176.660 175.328 -0.266 0.000 1.126 217 H CA 0.273 56.251 56.048 -0.118 0.000 1.097 217 H CB 0.549 30.433 29.762 0.203 0.000 1.626 217 H HN 0.330 nan 8.280 nan 0.000 0.565 218 S N 1.257 116.820 115.700 -0.228 0.000 3.533 218 S HA -0.189 4.281 4.470 0.000 0.000 0.347 218 S C 0.278 174.842 174.600 -0.060 0.000 1.101 218 S CA 1.294 59.373 58.200 -0.203 0.000 1.009 218 S CB -1.010 61.977 63.200 -0.355 0.000 0.916 218 S HN 0.868 nan 8.310 nan 0.000 0.496 219 D N -1.647 118.754 120.400 0.002 0.000 2.563 219 D HA 0.370 5.010 4.640 0.000 0.000 0.256 219 D C -0.205 176.111 176.300 0.027 0.000 1.400 219 D CA -0.073 53.946 54.000 0.031 0.000 0.800 219 D CB -0.038 40.806 40.800 0.072 0.000 1.145 219 D HN 0.289 nan 8.370 nan 0.000 0.501 220 V N 0.608 120.533 119.914 0.018 0.000 2.733 220 V HA 0.453 4.573 4.120 0.000 0.000 0.306 220 V C -0.529 175.575 176.094 0.017 0.000 1.084 220 V CA -0.946 61.366 62.300 0.021 0.000 0.905 220 V CB 2.505 34.343 31.823 0.024 0.000 1.010 220 V HN -0.007 nan 8.190 nan 0.000 0.424 221 V N 5.466 125.393 119.914 0.022 0.000 2.398 221 V HA 0.732 4.853 4.120 0.000 0.000 0.286 221 V C -0.114 176.006 176.094 0.044 0.000 1.026 221 V CA -0.252 62.064 62.300 0.026 0.000 0.868 221 V CB 1.417 33.254 31.823 0.022 0.000 0.982 221 V HN 0.913 nan 8.190 nan 0.000 0.443 222 M N 3.003 122.639 119.600 0.060 0.000 2.660 222 M HA 0.609 5.089 4.480 0.000 0.000 0.281 222 M C -0.777 175.603 176.300 0.134 0.000 1.131 222 M CA -0.313 55.042 55.300 0.092 0.000 0.858 222 M CB 2.417 35.063 32.600 0.076 0.000 1.732 222 M HN 0.817 nan 8.290 nan 0.000 0.516 223 G N 2.806 111.728 108.800 0.203 0.000 2.481 223 G HA2 0.839 4.800 3.960 0.000 0.000 0.315 223 G HA3 0.839 4.800 3.960 0.000 0.000 0.315 223 G C -2.033 173.082 174.900 0.358 0.000 1.231 223 G CA -0.591 44.674 45.100 0.275 0.000 0.968 223 G HN 0.647 nan 8.290 nan 0.000 0.482 224 L N 0.654 122.102 121.223 0.375 0.000 2.422 224 L HA 0.655 4.996 4.340 0.000 0.000 0.264 224 L C -0.823 176.304 176.870 0.427 0.000 0.984 224 L CA -1.060 54.009 54.840 0.382 0.000 0.819 224 L CB 2.694 44.929 42.059 0.292 0.000 1.330 224 L HN 0.276 nan 8.230 nan 0.000 0.410 225 V N 1.116 121.274 119.914 0.407 0.000 2.623 225 V HA 0.527 4.647 4.120 0.000 0.000 0.304 225 V C -0.548 175.722 176.094 0.294 0.000 1.054 225 V CA -0.372 62.128 62.300 0.333 0.000 0.882 225 V CB 2.142 34.186 31.823 0.369 0.000 1.002 225 V HN 0.784 nan 8.190 nan 0.000 0.424 226 S N 2.670 118.513 115.700 0.239 0.000 2.503 226 S HA 0.867 5.338 4.470 0.000 0.000 0.301 226 S C -0.867 173.833 174.600 0.167 0.000 1.087 226 S CA -0.523 57.801 58.200 0.207 0.000 1.042 226 S CB 2.092 65.415 63.200 0.206 0.000 1.043 226 S HN 0.623 nan 8.310 nan 0.000 0.489 227 V N 2.759 122.780 119.914 0.179 0.000 3.147 227 V HA 0.483 4.604 4.120 0.000 0.000 0.306 227 V C -0.690 175.502 176.094 0.164 0.000 1.209 227 V CA -0.575 61.833 62.300 0.180 0.000 1.023 227 V CB 2.514 34.480 31.823 0.239 0.000 1.059 227 V HN 0.998 nan 8.190 nan 0.000 0.435 228 N N 1.170 119.950 118.700 0.135 0.000 2.564 228 N HA 0.143 4.883 4.740 0.000 0.000 0.202 228 N C 0.558 176.173 175.510 0.176 0.000 1.052 228 N CA 0.349 53.454 53.050 0.092 0.000 0.872 228 N CB 0.581 39.084 38.487 0.028 0.000 1.303 228 N HN 0.643 nan 8.380 nan 0.000 0.440 229 C N 2.444 121.839 119.300 0.158 0.000 2.638 229 C HA 0.066 4.526 4.460 0.000 0.000 0.410 229 C C 2.022 177.136 174.990 0.206 0.000 1.404 229 C CA -0.099 59.003 59.018 0.142 0.000 1.651 229 C CB 0.021 27.816 27.740 0.091 0.000 2.495 229 C HN 0.392 nan 8.230 nan 0.000 0.606 230 E N 2.551 122.866 120.200 0.192 0.000 2.033 230 E HA -0.172 4.178 4.350 0.000 0.000 0.199 230 E C 2.379 179.047 176.600 0.113 0.000 1.011 230 E CA 2.552 59.063 56.400 0.186 0.000 0.815 230 E CB -0.171 29.611 29.700 0.137 0.000 0.755 230 E HN 0.971 nan 8.360 nan 0.000 0.451 231 S N -0.491 115.254 115.700 0.076 0.000 2.428 231 S HA -0.095 4.375 4.470 0.000 0.000 0.230 231 S C 1.937 176.561 174.600 0.041 0.000 1.014 231 S CA 0.854 59.077 58.200 0.038 0.000 0.957 231 S CB -0.285 62.930 63.200 0.025 0.000 0.784 231 S HN 0.220 nan 8.310 nan 0.000 0.499 232 L N 2.029 123.298 121.223 0.078 0.000 2.044 232 L HA 0.062 4.402 4.340 0.000 0.000 0.205 232 L C 2.417 179.350 176.870 0.106 0.000 1.075 232 L CA 2.249 57.145 54.840 0.093 0.000 0.747 232 L CB -1.473 40.654 42.059 0.114 0.000 0.903 232 L HN 0.515 nan 8.230 nan 0.000 0.435 233 H N 0.039 119.119 119.070 0.018 0.000 2.265 233 H HA -0.202 4.355 4.556 0.000 0.000 0.295 233 H C 2.023 177.304 175.328 -0.078 0.000 1.084 233 H CA 2.444 58.451 56.048 -0.069 0.000 1.261 233 H CB -0.264 29.298 29.762 -0.333 0.000 1.360 233 H HN 0.376 nan 8.280 nan 0.000 0.487 234 N N 0.491 119.001 118.700 -0.318 0.000 2.094 234 N HA -0.158 4.582 4.740 0.000 0.000 0.191 234 N C 2.101 177.545 175.510 -0.109 0.000 1.023 234 N CA 1.612 54.499 53.050 -0.272 0.000 0.857 234 N CB -0.367 38.047 38.487 -0.122 0.000 1.013 234 N HN 0.465 nan 8.380 nan 0.000 0.426 235 R N -0.217 120.261 120.500 -0.037 0.000 2.115 235 R HA 0.020 4.360 4.340 0.000 0.000 0.230 235 R C 1.763 178.130 176.300 0.113 0.000 1.111 235 R CA 0.482 56.600 56.100 0.031 0.000 0.976 235 R CB -0.141 30.179 30.300 0.032 0.000 0.870 235 R HN 0.094 nan 8.270 nan 0.000 0.445 236 L N 0.311 121.580 121.223 0.076 0.000 2.162 236 L HA 0.030 4.371 4.340 0.000 0.000 0.205 236 L C 2.166 179.112 176.870 0.127 0.000 1.086 236 L CA 1.514 56.438 54.840 0.141 0.000 0.778 236 L CB -0.443 41.713 42.059 0.162 0.000 0.928 236 L HN -0.088 nan 8.230 nan 0.000 0.446 237 R N -1.369 119.112 120.500 -0.032 0.000 2.081 237 R HA -0.226 4.114 4.340 0.000 0.000 0.235 237 R C 2.239 178.557 176.300 0.031 0.000 1.131 237 R CA 1.681 57.739 56.100 -0.070 0.000 0.960 237 R CB -0.713 29.410 30.300 -0.296 0.000 0.856 237 R HN 0.268 nan 8.270 nan 0.000 0.436 238 F N 0.650 120.564 119.950 -0.060 0.000 2.065 238 F HA -0.251 4.276 4.527 0.000 0.000 0.298 238 F C 1.689 177.502 175.800 0.021 0.000 1.112 238 F CA 1.819 59.808 58.000 -0.019 0.000 1.212 238 F CB -0.319 38.671 39.000 -0.017 0.000 0.975 238 F HN 0.008 nan 8.300 nan 0.000 0.476 239 L N -0.274 121.063 121.223 0.190 0.000 2.083 239 L HA -0.249 4.091 4.340 0.000 0.000 0.209 239 L C 2.598 179.512 176.870 0.073 0.000 1.083 239 L CA 1.543 56.452 54.840 0.116 0.000 0.752 239 L CB -0.866 41.309 42.059 0.195 0.000 0.899 239 L HN 0.317 nan 8.230 nan 0.000 0.433 240 Q N 0.390 120.274 119.800 0.140 0.000 2.045 240 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 240 Q C 2.065 178.061 176.000 -0.006 0.000 0.991 240 Q CA 2.160 58.041 55.803 0.128 0.000 0.851 240 Q CB -0.133 28.610 28.738 0.008 0.000 0.911 240 Q HN 0.546 nan 8.270 nan 0.000 0.418 241 N N -1.008 117.639 118.700 -0.088 0.000 2.171 241 N HA -0.096 4.644 4.740 0.000 0.000 0.184 241 N C 1.600 177.007 175.510 -0.171 0.000 1.021 241 N CA 1.303 54.281 53.050 -0.120 0.000 0.854 241 N CB 0.131 38.526 38.487 -0.154 0.000 0.994 241 N HN 0.103 nan 8.380 nan 0.000 0.426 242 S N 0.703 116.225 115.700 -0.297 0.000 2.414 242 S HA 0.075 4.546 4.470 0.000 0.000 0.227 242 S C 1.907 176.415 174.600 -0.153 0.000 1.022 242 S CA 0.475 58.494 58.200 -0.302 0.000 0.958 242 S CB 0.088 62.977 63.200 -0.518 0.000 0.797 242 S HN 0.313 nan 8.310 nan 0.000 0.493 243 L N 0.225 121.382 121.223 -0.111 0.000 2.416 243 L HA 0.299 4.639 4.340 0.000 0.000 0.216 243 L C 1.810 178.656 176.870 -0.041 0.000 1.098 243 L CA 0.453 55.233 54.840 -0.099 0.000 0.840 243 L CB -0.804 41.163 42.059 -0.154 0.000 0.981 243 L HN 0.445 nan 8.230 nan 0.000 0.462 244 G N 0.997 109.793 108.800 -0.007 0.000 2.168 244 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 244 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 244 G C 0.579 175.504 174.900 0.042 0.000 0.997 244 G CA 0.265 45.375 45.100 0.018 0.000 0.708 244 G HN 0.501 nan 8.290 nan 0.000 0.520 245 A N -0.131 122.741 122.820 0.085 0.000 3.029 245 A HA 0.583 4.903 4.320 0.000 0.000 0.251 245 A C 0.785 178.473 177.584 0.173 0.000 1.749 245 A CA 0.699 52.815 52.037 0.131 0.000 1.386 245 A CB -0.022 19.070 19.000 0.154 0.000 1.043 245 A HN 1.561 nan 8.150 nan 0.000 0.638 246 V N 1.918 121.872 119.914 0.067 0.000 2.612 246 V HA 0.618 4.738 4.120 0.000 0.000 0.301 246 V C -2.327 173.770 176.094 0.005 0.000 1.046 246 V CA -2.078 60.220 62.300 -0.003 0.000 0.946 246 V CB 2.005 33.811 31.823 -0.028 0.000 1.003 246 V HN 0.558 nan 8.190 nan 0.000 0.459 247 P HA 0.245 nan 4.420 nan 0.000 0.282 247 P C -0.580 176.713 177.300 -0.011 0.000 1.259 247 P CA -0.242 62.860 63.100 0.004 0.000 0.826 247 P CB 1.371 33.076 31.700 0.008 0.000 1.064 248 S N 1.908 117.605 115.700 -0.005 0.000 2.560 248 S HA 0.111 4.581 4.470 0.000 0.000 0.284 248 S C -1.383 173.208 174.600 -0.015 0.000 1.327 248 S CA -0.912 57.278 58.200 -0.017 0.000 1.055 248 S CB -0.325 62.868 63.200 -0.013 0.000 0.868 248 S HN 0.235 nan 8.310 nan 0.000 0.506 249 P HA -0.142 nan 4.420 nan 0.000 0.216 249 P C 1.428 178.729 177.300 0.002 0.000 1.153 249 P CA 1.166 64.249 63.100 -0.027 0.000 0.858 249 P CB -0.014 31.648 31.700 -0.064 0.000 0.789 250 I N -0.446 120.118 120.570 -0.010 0.000 2.226 250 I HA -0.222 3.948 4.170 0.000 0.000 0.245 250 I C 1.708 177.873 176.117 0.080 0.000 1.100 250 I CA 1.832 63.147 61.300 0.024 0.000 1.374 250 I CB -1.376 36.619 38.000 -0.007 0.000 1.057 250 I HN -0.014 nan 8.210 nan 0.000 0.413 251 D N 0.747 121.172 120.400 0.042 0.000 2.133 251 D HA -0.170 4.470 4.640 0.000 0.000 0.195 251 D C 2.346 178.671 176.300 0.042 0.000 0.997 251 D CA 1.209 55.232 54.000 0.040 0.000 0.840 251 D CB -0.184 40.632 40.800 0.025 0.000 0.947 251 D HN 0.291 nan 8.370 nan 0.000 0.452 252 C N -0.158 119.168 119.300 0.042 0.000 2.388 252 C HA -0.204 4.256 4.460 0.000 0.000 0.277 252 C C 2.404 177.422 174.990 0.047 0.000 1.210 252 C CA 0.669 59.710 59.018 0.037 0.000 1.743 252 C CB -1.218 26.541 27.740 0.031 0.000 2.047 252 C HN 0.418 nan 8.230 nan 0.000 0.458 253 Y N 1.083 121.356 120.300 -0.044 0.000 2.040 253 Y HA -0.255 4.295 4.550 0.000 0.000 0.275 253 Y C 2.235 178.104 175.900 -0.052 0.000 1.171 253 Y CA 1.805 59.873 58.100 -0.053 0.000 1.123 253 Y CB -0.712 37.707 38.460 -0.070 0.000 0.963 253 Y HN 0.138 nan 8.280 nan 0.000 0.493 254 L N -0.255 120.941 121.223 -0.045 0.000 2.043 254 L HA -0.289 4.051 4.340 0.000 0.000 0.212 254 L C 2.949 179.704 176.870 -0.192 0.000 1.075 254 L CA 1.965 56.721 54.840 -0.141 0.000 0.752 254 L CB -1.871 40.189 42.059 0.002 0.000 0.891 254 L HN 0.616 nan 8.230 nan 0.000 0.432 255 C N -0.374 118.863 119.300 -0.106 0.000 2.446 255 C HA -0.117 4.343 4.460 0.000 0.000 0.277 255 C C 2.788 177.713 174.990 -0.108 0.000 1.275 255 C CA 0.895 59.869 59.018 -0.073 0.000 1.727 255 C CB -0.913 26.813 27.740 -0.023 0.000 2.010 255 C HN 0.620 nan 8.230 nan 0.000 0.486 256 N N 0.725 119.336 118.700 -0.148 0.000 2.166 256 N HA -0.115 4.625 4.740 0.000 0.000 0.186 256 N C 2.069 177.446 175.510 -0.222 0.000 1.019 256 N CA 1.123 54.081 53.050 -0.154 0.000 0.856 256 N CB -0.676 37.731 38.487 -0.134 0.000 0.993 256 N HN 0.587 nan 8.380 nan 0.000 0.426 257 R N -0.203 120.076 120.500 -0.369 0.000 2.096 257 R HA -0.055 4.286 4.340 0.000 0.000 0.235 257 R C 1.995 178.158 176.300 -0.227 0.000 1.127 257 R CA 1.463 57.346 56.100 -0.360 0.000 0.968 257 R CB -0.641 29.355 30.300 -0.507 0.000 0.861 257 R HN 0.277 nan 8.270 nan 0.000 0.440 258 G N 0.881 109.561 108.800 -0.200 0.000 2.432 258 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 258 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 258 G C 1.241 176.165 174.900 0.040 0.000 1.135 258 G CA 0.200 45.254 45.100 -0.077 0.000 0.767 258 G HN 0.182 nan 8.290 nan 0.000 0.550 259 L N 0.627 121.848 121.223 -0.002 0.000 2.141 259 L HA 0.054 4.394 4.340 0.000 0.000 0.209 259 L C 2.596 179.506 176.870 0.067 0.000 1.094 259 L CA 1.168 56.028 54.840 0.033 0.000 0.763 259 L CB -0.332 41.716 42.059 -0.019 0.000 0.908 259 L HN 0.070 nan 8.230 nan 0.000 0.437 260 K N -0.697 119.716 120.400 0.022 0.000 2.286 260 K HA -0.110 4.210 4.320 0.000 0.000 0.203 260 K C 1.533 178.225 176.600 0.154 0.000 1.045 260 K CA 1.635 57.953 56.287 0.052 0.000 0.935 260 K CB -0.723 31.766 32.500 -0.017 0.000 0.737 260 K HN 0.566 nan 8.250 nan 0.000 0.460 261 T N -2.526 112.089 114.554 0.102 0.000 3.132 261 T HA 0.136 4.486 4.350 0.000 0.000 0.274 261 T C 1.454 176.134 174.700 -0.034 0.000 1.011 261 T CA -0.380 61.711 62.100 -0.015 0.000 0.899 261 T CB 0.054 68.928 68.868 0.010 0.000 1.089 261 T HN -0.075 nan 8.240 nan 0.000 0.543 262 L N 3.014 124.308 121.223 0.119 0.000 2.013 262 L HA -0.138 4.203 4.340 0.000 0.000 0.212 262 L C 2.405 179.174 176.870 -0.168 0.000 1.073 262 L CA 2.622 57.507 54.840 0.075 0.000 0.753 262 L CB -0.927 41.247 42.059 0.191 0.000 0.890 262 L HN 0.702 nan 8.230 nan 0.000 0.432 263 H N -2.054 116.833 119.070 -0.305 0.000 2.321 263 H HA -0.088 4.468 4.556 0.000 0.000 0.300 263 H C 1.964 176.949 175.328 -0.571 0.000 1.087 263 H CA 1.664 57.232 56.048 -0.801 0.000 1.319 263 H CB -1.178 28.366 29.762 -0.364 0.000 1.379 263 H HN 0.267 nan 8.280 nan 0.000 0.501 264 V N -0.822 118.594 119.914 -0.830 0.000 3.217 264 V HA 0.045 4.165 4.120 0.000 0.000 0.264 264 V C 2.130 178.049 176.094 -0.291 0.000 1.135 264 V CA 1.025 63.034 62.300 -0.486 0.000 1.142 264 V CB -0.392 31.159 31.823 -0.454 0.000 0.754 264 V HN 0.269 nan 8.190 nan 0.000 0.484 265 R N -0.880 119.472 120.500 -0.247 0.000 2.080 265 R HA 0.154 4.494 4.340 0.000 0.000 0.222 265 R C 2.332 178.629 176.300 -0.006 0.000 1.107 265 R CA 1.474 57.504 56.100 -0.118 0.000 0.980 265 R CB -0.310 29.995 30.300 0.009 0.000 0.879 265 R HN 0.372 nan 8.270 nan 0.000 0.439 266 M N 0.871 120.429 119.600 -0.070 0.000 2.175 266 M HA -0.100 4.381 4.480 0.000 0.000 0.264 266 M C 1.860 178.312 176.300 0.254 0.000 1.063 266 M CA 1.449 56.786 55.300 0.062 0.000 1.119 266 M CB -0.723 31.639 32.600 -0.398 0.000 1.377 266 M HN 0.020 nan 8.290 nan 0.000 0.415 267 E N 0.478 120.705 120.200 0.044 0.000 2.070 267 E HA -0.238 4.112 4.350 0.000 0.000 0.197 267 E C 2.033 178.778 176.600 0.242 0.000 1.004 267 E CA 1.456 58.002 56.400 0.242 0.000 0.805 267 E CB -0.330 29.409 29.700 0.065 0.000 0.744 267 E HN 0.345 nan 8.360 nan 0.000 0.451 268 K N 0.379 120.827 120.400 0.081 0.000 2.097 268 K HA -0.126 4.195 4.320 0.000 0.000 0.205 268 K C 2.001 178.650 176.600 0.082 0.000 1.050 268 K CA 1.260 57.559 56.287 0.020 0.000 0.938 268 K CB -0.330 32.111 32.500 -0.098 0.000 0.718 268 K HN 0.177 nan 8.250 nan 0.000 0.442 269 H N -0.653 118.524 119.070 0.178 0.000 2.387 269 H HA -0.142 4.414 4.556 0.000 0.000 0.299 269 H C 1.819 177.330 175.328 0.305 0.000 1.099 269 H CA 1.592 57.778 56.048 0.230 0.000 1.315 269 H CB -0.294 29.635 29.762 0.279 0.000 1.380 269 H HN 0.204 nan 8.280 nan 0.000 0.513 270 F N 2.055 122.169 119.950 0.273 0.000 2.051 270 F HA -0.140 4.387 4.527 0.000 0.000 0.296 270 F C 2.258 178.136 175.800 0.131 0.000 1.122 270 F CA 1.365 59.469 58.000 0.174 0.000 1.201 270 F CB -0.491 38.615 39.000 0.177 0.000 0.978 270 F HN -0.093 nan 8.300 nan 0.000 0.472 271 K N 0.602 121.043 120.400 0.068 0.000 2.015 271 K HA -0.242 4.078 4.320 0.000 0.000 0.216 271 K C 1.885 178.478 176.600 -0.012 0.000 1.052 271 K CA 2.132 58.369 56.287 -0.083 0.000 0.937 271 K CB -0.505 31.968 32.500 -0.045 0.000 0.719 271 K HN 0.193 nan 8.250 nan 0.000 0.446 272 N N -0.465 118.267 118.700 0.055 0.000 2.080 272 N HA -0.085 4.655 4.740 0.000 0.000 0.189 272 N C 1.839 177.391 175.510 0.070 0.000 1.036 272 N CA 1.506 54.588 53.050 0.053 0.000 0.846 272 N CB -0.960 37.562 38.487 0.057 0.000 1.015 272 N HN 0.334 nan 8.380 nan 0.000 0.423 273 G N 1.210 110.093 108.800 0.140 0.000 2.574 273 G HA2 -0.338 3.623 3.960 0.000 0.000 0.220 273 G HA3 -0.338 3.623 3.960 0.000 0.000 0.220 273 G C 1.583 176.378 174.900 -0.176 0.000 1.173 273 G CA 1.583 46.731 45.100 0.079 0.000 0.772 273 G HN 0.243 nan 8.290 nan 0.000 0.585 274 M N 1.590 121.160 119.600 -0.049 0.000 2.065 274 M HA 0.096 4.576 4.480 0.000 0.000 0.259 274 M C 2.755 178.994 176.300 -0.103 0.000 1.069 274 M CA 1.851 57.093 55.300 -0.096 0.000 1.110 274 M CB -0.801 31.779 32.600 -0.033 0.000 1.328 274 M HN 0.268 nan 8.290 nan 0.000 0.405 275 A N -0.965 121.826 122.820 -0.049 0.000 1.883 275 A HA -0.141 4.179 4.320 0.000 0.000 0.217 275 A C 2.239 179.843 177.584 0.032 0.000 1.186 275 A CA 2.218 54.252 52.037 -0.006 0.000 0.624 275 A CB -1.406 17.591 19.000 -0.005 0.000 0.822 275 A HN 0.410 nan 8.150 nan 0.000 0.444 276 V N -0.317 119.609 119.914 0.021 0.000 2.332 276 V HA -0.265 3.855 4.120 0.000 0.000 0.248 276 V C 3.022 179.139 176.094 0.038 0.000 1.055 276 V CA 2.086 64.434 62.300 0.080 0.000 1.038 276 V CB -1.087 30.803 31.823 0.111 0.000 0.651 276 V HN 0.636 nan 8.190 nan 0.000 0.450 277 A N -1.338 121.407 122.820 -0.126 0.000 2.014 277 A HA -0.203 4.118 4.320 0.000 0.000 0.218 277 A C 2.152 179.701 177.584 -0.058 0.000 1.163 277 A CA 1.399 53.343 52.037 -0.154 0.000 0.652 277 A CB -0.323 18.406 19.000 -0.453 0.000 0.808 277 A HN 0.635 nan 8.150 nan 0.000 0.449 278 Q N -1.806 117.979 119.800 -0.025 0.000 2.123 278 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 278 Q C 1.905 177.915 176.000 0.016 0.000 0.966 278 Q CA 1.402 57.208 55.803 0.006 0.000 0.845 278 Q CB -0.253 28.499 28.738 0.023 0.000 0.907 278 Q HN 0.780 nan 8.270 nan 0.000 0.439 279 F N 1.405 121.316 119.950 -0.065 0.000 2.113 279 F HA -0.155 4.372 4.527 0.000 0.000 0.297 279 F C 1.783 177.530 175.800 -0.088 0.000 1.103 279 F CA 1.118 59.083 58.000 -0.059 0.000 1.248 279 F CB -0.183 38.793 39.000 -0.040 0.000 0.999 279 F HN -0.070 nan 8.300 nan 0.000 0.475 280 L N 0.329 121.401 121.223 -0.252 0.000 2.042 280 L HA -0.233 4.107 4.340 0.000 0.000 0.210 280 L C 2.495 179.160 176.870 -0.342 0.000 1.076 280 L CA 2.060 56.652 54.840 -0.413 0.000 0.749 280 L CB -0.847 40.985 42.059 -0.378 0.000 0.893 280 L HN 0.283 nan 8.230 nan 0.000 0.432 281 E N -0.461 119.618 120.200 -0.202 0.000 2.274 281 E HA -0.142 4.208 4.350 0.000 0.000 0.194 281 E C 1.851 178.354 176.600 -0.162 0.000 0.996 281 E CA 0.819 57.140 56.400 -0.131 0.000 0.840 281 E CB 0.215 29.884 29.700 -0.053 0.000 0.772 281 E HN 0.290 nan 8.360 nan 0.000 0.491 282 S N 0.363 115.927 115.700 -0.227 0.000 2.575 282 S HA 0.041 4.511 4.470 0.000 0.000 0.215 282 S C 0.358 174.771 174.600 -0.313 0.000 0.966 282 S CA -0.353 57.710 58.200 -0.229 0.000 0.911 282 S CB 0.002 63.087 63.200 -0.191 0.000 0.780 282 S HN 0.240 nan 8.310 nan 0.000 0.514 283 N N 2.639 121.091 118.700 -0.414 0.000 2.422 283 N HA 0.134 4.874 4.740 0.000 0.000 0.264 283 N C -2.009 173.320 175.510 -0.301 0.000 1.063 283 N CA -1.632 51.163 53.050 -0.425 0.000 0.959 283 N CB 1.556 39.707 38.487 -0.561 0.000 1.087 283 N HN 0.019 nan 8.380 nan 0.000 0.483 284 P HA -0.059 nan 4.420 nan 0.000 0.225 284 P C 0.660 177.739 177.300 -0.369 0.000 1.148 284 P CA 0.936 63.779 63.100 -0.428 0.000 0.779 284 P CB 0.114 31.425 31.700 -0.648 0.000 0.780 285 W N 0.065 121.314 121.300 -0.085 0.000 3.353 285 W HA 0.233 4.893 4.660 0.000 0.000 0.304 285 W C 0.017 176.498 176.519 -0.064 0.000 1.273 285 W CA -0.048 57.260 57.345 -0.063 0.000 1.773 285 W CB 0.190 29.632 29.460 -0.030 0.000 1.095 285 W HN -0.283 nan 8.180 nan 0.000 0.676 286 V N 0.770 120.727 119.914 0.072 0.000 2.448 286 V HA 0.089 4.209 4.120 0.000 0.000 0.295 286 V C 0.993 177.125 176.094 0.063 0.000 1.025 286 V CA -0.363 61.978 62.300 0.069 0.000 0.859 286 V CB 2.286 34.058 31.823 -0.084 0.000 0.988 286 V HN -0.214 nan 8.190 nan 0.000 0.431 287 E N 4.024 124.297 120.200 0.122 0.000 2.076 287 E HA 0.059 4.409 4.350 0.000 0.000 0.190 287 E C 0.650 177.285 176.600 0.057 0.000 0.979 287 E CA 1.308 57.747 56.400 0.066 0.000 0.807 287 E CB 0.309 30.041 29.700 0.055 0.000 0.761 287 E HN 0.554 nan 8.360 nan 0.000 0.454 288 K N -0.807 119.685 120.400 0.152 0.000 2.578 288 K HA 0.358 4.678 4.320 0.000 0.000 0.269 288 K C -1.945 174.824 176.600 0.281 0.000 0.941 288 K CA -0.643 55.732 56.287 0.147 0.000 0.847 288 K CB 1.988 34.518 32.500 0.050 0.000 1.397 288 K HN -0.093 nan 8.250 nan 0.000 0.422 289 V N 4.620 124.662 119.914 0.214 0.000 2.588 289 V HA 0.530 4.650 4.120 0.000 0.000 0.304 289 V C -0.495 175.755 176.094 0.261 0.000 1.042 289 V CA -0.796 61.656 62.300 0.254 0.000 0.877 289 V CB 1.791 33.703 31.823 0.148 0.000 0.996 289 V HN 0.590 nan 8.190 nan 0.000 0.425 290 I N 5.329 126.089 120.570 0.317 0.000 2.355 290 I HA 0.538 4.709 4.170 0.000 0.000 0.288 290 I C -1.271 175.128 176.117 0.469 0.000 0.999 290 I CA -0.619 60.881 61.300 0.334 0.000 1.163 290 I CB 1.248 39.414 38.000 0.276 0.000 1.316 290 I HN 0.667 nan 8.210 nan 0.000 0.454 291 Y N 8.551 129.074 120.300 0.371 0.000 2.299 291 Y HA 0.306 4.856 4.550 0.000 0.000 0.318 291 Y C -2.479 173.551 175.900 0.216 0.000 1.205 291 Y CA -1.399 56.868 58.100 0.278 0.000 1.106 291 Y CB 2.103 40.689 38.460 0.210 0.000 1.246 291 Y HN 0.309 nan 8.280 nan 0.000 0.415 292 P HA -0.039 nan 4.420 nan 0.000 0.222 292 P C 1.401 178.613 177.300 -0.147 0.000 1.147 292 P CA 2.010 64.737 63.100 -0.623 0.000 0.790 292 P CB 0.294 31.624 31.700 -0.617 0.000 0.780 293 G N -1.019 107.621 108.800 -0.265 0.000 2.534 293 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 293 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 293 G C 0.476 175.585 174.900 0.347 0.000 1.128 293 G CA 0.091 45.383 45.100 0.320 0.000 0.784 293 G HN 0.229 nan 8.290 nan 0.000 0.542 294 L N 0.964 122.330 121.223 0.239 0.000 2.334 294 L HA 0.258 4.598 4.340 0.000 0.000 0.277 294 L C -1.108 175.494 176.870 -0.447 0.000 1.075 294 L CA -2.006 52.840 54.840 0.009 0.000 0.804 294 L CB 2.104 44.260 42.059 0.161 0.000 1.174 294 L HN -0.092 nan 8.230 nan 0.000 0.438 295 P HA -0.073 nan 4.420 nan 0.000 0.239 295 P C 0.967 178.194 177.300 -0.121 0.000 1.184 295 P CA 0.537 63.345 63.100 -0.487 0.000 0.760 295 P CB 0.175 31.746 31.700 -0.216 0.000 0.884 296 S N -2.329 113.344 115.700 -0.045 0.000 2.496 296 S HA -0.080 4.391 4.470 0.000 0.000 0.224 296 S C 0.847 175.484 174.600 0.063 0.000 0.996 296 S CA -0.067 58.144 58.200 0.018 0.000 0.927 296 S CB -1.295 61.920 63.200 0.026 0.000 0.774 296 S HN 0.258 nan 8.310 nan 0.000 0.524 297 H N 3.473 122.555 119.070 0.019 0.000 2.848 297 H HA 0.252 4.808 4.556 0.000 0.000 0.317 297 H C -1.831 173.546 175.328 0.082 0.000 1.046 297 H CA -1.441 54.650 56.048 0.071 0.000 1.470 297 H CB 0.974 30.796 29.762 0.099 0.000 1.483 297 H HN -0.006 nan 8.280 nan 0.000 0.548 298 P HA -0.128 nan 4.420 nan 0.000 0.220 298 P C 0.267 177.659 177.300 0.154 0.000 1.148 298 P CA 1.176 64.297 63.100 0.035 0.000 0.803 298 P CB 0.322 31.988 31.700 -0.057 0.000 0.782 299 Q N -2.736 117.283 119.800 0.364 0.000 2.204 299 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 299 Q C 1.423 177.547 176.000 0.206 0.000 0.861 299 Q CA -0.071 55.898 55.803 0.276 0.000 0.971 299 Q CB -0.634 28.256 28.738 0.254 0.000 1.095 299 Q HN 0.288 nan 8.270 nan 0.000 0.486 300 H N 1.079 120.235 119.070 0.143 0.000 2.289 300 H HA -0.211 4.345 4.556 0.000 0.000 0.294 300 H C 1.597 176.881 175.328 -0.073 0.000 1.095 300 H CA 2.177 58.228 56.048 0.006 0.000 1.256 300 H CB 0.490 30.276 29.762 0.041 0.000 1.359 300 H HN 0.158 nan 8.280 nan 0.000 0.487 301 E N 0.334 120.461 120.200 -0.122 0.000 2.051 301 E HA -0.109 4.241 4.350 0.000 0.000 0.192 301 E C 2.572 179.051 176.600 -0.202 0.000 0.991 301 E CA 0.855 57.120 56.400 -0.226 0.000 0.799 301 E CB -0.594 29.050 29.700 -0.093 0.000 0.748 301 E HN 0.481 nan 8.360 nan 0.000 0.449 302 L N 0.070 121.234 121.223 -0.099 0.000 2.051 302 L HA -0.248 4.092 4.340 0.000 0.000 0.214 302 L C 2.104 178.908 176.870 -0.110 0.000 1.076 302 L CA 1.527 56.322 54.840 -0.074 0.000 0.758 302 L CB -0.422 41.627 42.059 -0.017 0.000 0.890 302 L HN 0.127 nan 8.230 nan 0.000 0.433 303 V N 0.016 119.840 119.914 -0.150 0.000 2.295 303 V HA -0.316 3.804 4.120 0.000 0.000 0.246 303 V C 2.482 178.477 176.094 -0.165 0.000 1.049 303 V CA 1.870 64.086 62.300 -0.141 0.000 1.024 303 V CB -0.571 31.161 31.823 -0.152 0.000 0.648 303 V HN 0.455 nan 8.190 nan 0.000 0.447 304 K N -0.352 119.799 120.400 -0.415 0.000 2.280 304 K HA -0.136 4.185 4.320 0.000 0.000 0.202 304 K C 2.292 178.755 176.600 -0.229 0.000 1.047 304 K CA 1.081 57.039 56.287 -0.548 0.000 0.942 304 K CB -0.176 31.838 32.500 -0.811 0.000 0.739 304 K HN 0.450 nan 8.250 nan 0.000 0.457 305 R N 0.325 120.730 120.500 -0.158 0.000 2.127 305 R HA -0.010 4.331 4.340 0.000 0.000 0.217 305 R C 2.029 178.315 176.300 -0.024 0.000 1.074 305 R CA 0.758 56.810 56.100 -0.080 0.000 0.991 305 R CB 0.138 30.396 30.300 -0.070 0.000 0.895 305 R HN 0.263 nan 8.270 nan 0.000 0.450 306 Q N -0.830 118.963 119.800 -0.011 0.000 2.376 306 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 306 Q C 0.226 176.266 176.000 0.065 0.000 0.921 306 Q CA 0.384 56.205 55.803 0.030 0.000 0.911 306 Q CB 0.924 29.675 28.738 0.021 0.000 1.032 306 Q HN 0.243 nan 8.270 nan 0.000 0.510 307 C N -0.374 118.965 119.300 0.065 0.000 2.802 307 C HA 0.305 4.765 4.460 0.000 0.000 0.307 307 C C 1.525 176.540 174.990 0.042 0.000 1.222 307 C CA -0.750 58.307 59.018 0.065 0.000 1.580 307 C CB 1.443 29.200 27.740 0.028 0.000 2.119 307 C HN 0.420 nan 8.230 nan 0.000 0.479 308 T N -1.621 112.854 114.554 -0.131 0.000 3.129 308 T HA 0.485 4.836 4.350 0.000 0.000 0.251 308 T C 0.663 175.037 174.700 -0.542 0.000 1.117 308 T CA 0.731 62.618 62.100 -0.355 0.000 1.034 308 T CB -0.058 68.412 68.868 -0.663 0.000 0.968 308 T HN 1.500 nan 8.240 nan 0.000 0.526 309 G N -0.701 107.618 108.800 -0.801 0.000 2.325 309 G HA2 0.450 4.411 3.960 0.000 0.000 0.295 309 G HA3 0.450 4.411 3.960 0.000 0.000 0.295 309 G C -1.549 172.057 174.900 -2.156 0.000 1.274 309 G CA -0.309 43.634 45.100 -1.928 0.000 0.857 309 G HN 0.437 nan 8.290 nan 0.000 0.499 310 C N -1.221 116.330 119.300 -2.915 0.000 2.913 310 C HA 0.942 5.403 4.460 0.000 0.000 0.322 310 C C 0.915 175.154 174.990 -1.252 0.000 1.292 310 C CA -0.313 57.739 59.018 -1.611 0.000 1.649 310 C CB 1.441 28.749 27.740 -0.721 0.000 2.139 310 C HN 1.003 nan 8.230 nan 0.000 0.475 311 T N -0.550 113.702 114.554 -0.504 0.000 2.893 311 T HA 0.517 4.868 4.350 0.000 0.000 0.281 311 T C 1.145 175.961 174.700 0.193 0.000 1.027 311 T CA 0.541 62.533 62.100 -0.180 0.000 0.953 311 T CB 0.724 69.445 68.868 -0.245 0.000 1.434 311 T HN 0.918 nan 8.240 nan 0.000 0.597 312 G N 1.023 109.960 108.800 0.228 0.000 3.141 312 G HA2 0.202 4.162 3.960 0.000 0.000 0.218 312 G HA3 0.202 4.162 3.960 0.000 0.000 0.218 312 G C 0.352 175.428 174.900 0.293 0.000 1.170 312 G CA -0.138 45.162 45.100 0.333 0.000 0.769 312 G HN 0.424 nan 8.290 nan 0.000 0.546 313 M N 1.736 121.497 119.600 0.268 0.000 2.105 313 M HA 0.355 4.835 4.480 0.000 0.000 0.350 313 M C -0.896 175.659 176.300 0.424 0.000 1.308 313 M CA -0.488 54.944 55.300 0.219 0.000 1.108 313 M CB 0.989 33.580 32.600 -0.014 0.000 1.622 313 M HN -0.232 nan 8.290 nan 0.000 0.468 314 V N 2.928 123.063 119.914 0.369 0.000 2.483 314 V HA 0.492 4.612 4.120 0.000 0.000 0.297 314 V C 0.215 176.524 176.094 0.358 0.000 1.027 314 V CA -0.732 61.806 62.300 0.397 0.000 0.855 314 V CB 1.900 33.872 31.823 0.249 0.000 0.995 314 V HN 0.906 nan 8.190 nan 0.000 0.424 315 T N 4.224 118.985 114.554 0.345 0.000 2.855 315 T HA 0.865 5.216 4.350 0.000 0.000 0.281 315 T C -0.876 173.996 174.700 0.288 0.000 1.007 315 T CA -0.448 61.789 62.100 0.228 0.000 1.009 315 T CB 1.352 70.290 68.868 0.118 0.000 0.983 315 T HN 0.741 nan 8.240 nan 0.000 0.455 316 F N 1.316 121.249 119.950 -0.028 0.000 2.645 316 F HA 0.759 5.287 4.527 0.000 0.000 0.310 316 F C -2.358 173.348 175.800 -0.156 0.000 1.102 316 F CA -1.738 56.254 58.000 -0.013 0.000 0.952 316 F CB 1.126 40.132 39.000 0.009 0.000 1.326 316 F HN 0.498 nan 8.300 nan 0.000 0.456 317 Y N 3.223 123.543 120.300 0.033 0.000 2.331 317 Y HA 0.544 5.095 4.550 0.000 0.000 0.338 317 Y C 0.109 176.052 175.900 0.071 0.000 0.992 317 Y CA -1.041 57.015 58.100 -0.073 0.000 1.121 317 Y CB 1.546 39.998 38.460 -0.013 0.000 1.184 317 Y HN 0.742 nan 8.280 nan 0.000 0.469 318 I N 3.929 124.544 120.570 0.075 0.000 2.532 318 I HA 0.204 4.374 4.170 0.000 0.000 0.292 318 I C -0.094 176.086 176.117 0.105 0.000 1.014 318 I CA -0.548 60.830 61.300 0.130 0.000 1.340 318 I CB 0.539 38.529 38.000 -0.016 0.000 1.422 318 I HN 0.583 nan 8.210 nan 0.000 0.528 319 K N 4.504 124.957 120.400 0.088 0.000 2.230 319 K HA 0.388 4.708 4.320 0.000 0.000 0.253 319 K C 0.481 177.051 176.600 -0.050 0.000 1.008 319 K CA 0.603 56.909 56.287 0.033 0.000 0.910 319 K CB 0.330 32.859 32.500 0.048 0.000 0.994 319 K HN 0.964 nan 8.250 nan 0.000 0.495 320 G N 0.351 109.111 108.800 -0.067 0.000 2.498 320 G HA2 -0.277 3.683 3.960 0.000 0.000 0.245 320 G HA3 -0.277 3.683 3.960 0.000 0.000 0.245 320 G C -0.149 174.823 174.900 0.121 0.000 1.204 320 G CA 0.001 45.062 45.100 -0.064 0.000 0.933 320 G HN 0.840 nan 8.290 nan 0.000 0.574 321 T N -2.486 112.260 114.554 0.320 0.000 2.883 321 T HA 0.637 4.987 4.350 0.000 0.000 0.284 321 T C 1.484 176.257 174.700 0.122 0.000 1.041 321 T CA 0.496 62.702 62.100 0.177 0.000 1.007 321 T CB 1.641 70.590 68.868 0.134 0.000 1.220 321 T HN 1.859 nan 8.240 nan 0.000 0.552 322 L N 0.940 122.194 121.223 0.052 0.000 2.051 322 L HA -0.162 4.178 4.340 0.000 0.000 0.214 322 L C 2.739 179.606 176.870 -0.005 0.000 1.076 322 L CA 1.985 56.836 54.840 0.019 0.000 0.758 322 L CB -1.132 40.930 42.059 0.005 0.000 0.890 322 L HN 0.809 nan 8.230 nan 0.000 0.433 323 Q N -1.231 118.536 119.800 -0.055 0.000 2.112 323 Q HA -0.279 4.062 4.340 0.000 0.000 0.206 323 Q C 2.088 177.974 176.000 -0.190 0.000 0.987 323 Q CA 2.243 57.957 55.803 -0.149 0.000 0.858 323 Q CB -0.473 28.125 28.738 -0.234 0.000 0.905 323 Q HN 0.724 nan 8.270 nan 0.000 0.420 324 H N 0.187 119.239 119.070 -0.029 0.000 2.353 324 H HA -0.059 4.497 4.556 0.000 0.000 0.300 324 H C 2.111 177.447 175.328 0.013 0.000 1.090 324 H CA 1.257 57.282 56.048 -0.038 0.000 1.327 324 H CB -0.183 29.548 29.762 -0.052 0.000 1.383 324 H HN 0.343 nan 8.280 nan 0.000 0.508 325 A N 1.066 123.957 122.820 0.117 0.000 1.917 325 A HA -0.268 4.053 4.320 0.000 0.000 0.219 325 A C 2.112 179.786 177.584 0.150 0.000 1.182 325 A CA 2.090 54.185 52.037 0.098 0.000 0.633 325 A CB -0.424 18.585 19.000 0.014 0.000 0.819 325 A HN 0.509 nan 8.150 nan 0.000 0.448 326 E N -0.508 119.733 120.200 0.069 0.000 2.047 326 E HA -0.121 4.229 4.350 0.000 0.000 0.191 326 E C 1.911 178.534 176.600 0.038 0.000 0.987 326 E CA 1.192 57.617 56.400 0.041 0.000 0.799 326 E CB -0.272 29.427 29.700 -0.002 0.000 0.752 326 E HN 0.694 nan 8.360 nan 0.000 0.449 327 I N 0.689 121.270 120.570 0.018 0.000 2.208 327 I HA -0.285 3.885 4.170 0.000 0.000 0.245 327 I C 2.293 178.438 176.117 0.047 0.000 1.097 327 I CA 1.054 62.355 61.300 0.001 0.000 1.363 327 I CB -0.294 37.678 38.000 -0.047 0.000 1.051 327 I HN 0.123 nan 8.210 nan 0.000 0.413 328 F N 1.735 121.668 119.950 -0.029 0.000 2.069 328 F HA -0.251 4.277 4.527 0.000 0.000 0.298 328 F C 2.203 178.003 175.800 0.001 0.000 1.113 328 F CA 1.803 59.800 58.000 -0.005 0.000 1.214 328 F CB -0.390 38.634 39.000 0.040 0.000 0.978 328 F HN -0.126 nan 8.300 nan 0.000 0.474 329 L N 0.599 121.796 121.223 -0.045 0.000 2.042 329 L HA -0.249 4.091 4.340 0.000 0.000 0.210 329 L C 2.601 179.368 176.870 -0.173 0.000 1.076 329 L CA 1.906 56.636 54.840 -0.182 0.000 0.749 329 L CB -0.878 41.187 42.059 0.011 0.000 0.893 329 L HN 0.155 nan 8.230 nan 0.000 0.432 330 K N 0.071 120.416 120.400 -0.093 0.000 2.362 330 K HA -0.130 4.190 4.320 0.000 0.000 0.200 330 K C 1.304 177.852 176.600 -0.086 0.000 1.046 330 K CA 0.988 57.234 56.287 -0.068 0.000 0.952 330 K CB 0.036 32.512 32.500 -0.039 0.000 0.753 330 K HN 0.445 nan 8.250 nan 0.000 0.466 331 N N 0.400 119.017 118.700 -0.137 0.000 2.254 331 N HA 0.061 4.801 4.740 0.000 0.000 0.190 331 N C -0.135 175.293 175.510 -0.137 0.000 1.107 331 N CA -0.074 52.908 53.050 -0.114 0.000 0.869 331 N CB 0.493 38.930 38.487 -0.083 0.000 0.983 331 N HN 0.089 nan 8.380 nan 0.000 0.487 332 L N 1.403 122.497 121.223 -0.215 0.000 2.499 332 L HA -0.007 4.333 4.340 0.000 0.000 0.273 332 L C 1.259 178.105 176.870 -0.039 0.000 1.195 332 L CA 0.517 55.263 54.840 -0.156 0.000 0.882 332 L CB 0.643 42.577 42.059 -0.208 0.000 1.133 332 L HN -0.131 nan 8.230 nan 0.000 0.483 333 K N 2.205 122.611 120.400 0.010 0.000 2.412 333 K HA 0.239 4.559 4.320 0.000 0.000 0.202 333 K C 1.051 177.676 176.600 0.043 0.000 1.102 333 K CA -0.003 56.296 56.287 0.019 0.000 1.027 333 K CB 0.654 33.160 32.500 0.010 0.000 0.931 333 K HN 0.542 nan 8.250 nan 0.000 0.557 334 L N -0.643 120.635 121.223 0.091 0.000 2.588 334 L HA 0.361 4.701 4.340 0.000 0.000 0.194 334 L C -0.301 176.615 176.870 0.076 0.000 1.070 334 L CA 0.126 55.008 54.840 0.070 0.000 0.852 334 L CB 0.355 42.450 42.059 0.061 0.000 1.199 334 L HN -0.022 nan 8.230 nan 0.000 0.486 335 F N 1.214 121.156 119.950 -0.012 0.000 2.553 335 F HA 0.049 4.576 4.527 0.001 0.000 0.356 335 F C 0.634 176.426 175.800 -0.013 0.000 1.142 335 F CA 0.571 58.572 58.000 0.002 0.000 1.322 335 F CB 0.511 39.516 39.000 0.008 0.000 1.126 335 F HN -0.105 nan 8.300 nan 0.000 0.599 336 T N 4.509 119.165 114.554 0.171 0.000 2.779 336 T HA 0.312 4.662 4.350 0.000 0.000 0.280 336 T C -0.682 174.076 174.700 0.097 0.000 0.987 336 T CA -0.617 61.541 62.100 0.095 0.000 0.966 336 T CB 1.201 70.099 68.868 0.051 0.000 0.933 336 T HN 0.375 nan 8.240 nan 0.000 0.442 337 L N 4.328 125.590 121.223 0.064 0.000 2.600 337 L HA 0.566 4.906 4.340 0.000 0.000 0.278 337 L C -0.049 176.850 176.870 0.049 0.000 1.139 337 L CA 0.304 55.177 54.840 0.055 0.000 0.933 337 L CB -1.608 40.469 42.059 0.030 0.000 1.266 337 L HN 0.853 nan 8.230 nan 0.000 0.471 338 A N 4.219 127.073 122.820 0.057 0.000 2.610 338 A HA 0.622 4.942 4.320 0.000 0.000 0.291 338 A C -0.503 177.113 177.584 0.054 0.000 1.086 338 A CA -0.830 51.234 52.037 0.045 0.000 0.677 338 A CB 0.830 19.848 19.000 0.029 0.000 1.278 338 A HN 0.632 nan 8.150 nan 0.000 0.414 339 E N 0.372 120.603 120.200 0.052 0.000 2.620 339 E HA 0.524 4.875 4.350 0.000 0.000 0.255 339 E C 0.362 176.986 176.600 0.040 0.000 1.346 339 E CA 0.488 56.929 56.400 0.068 0.000 1.013 339 E CB 0.560 30.309 29.700 0.082 0.000 1.131 339 E HN 1.035 nan 8.360 nan 0.000 0.608 340 S N -1.502 114.227 115.700 0.048 0.000 3.918 340 S HA -0.141 4.329 4.470 0.000 0.000 0.653 340 S C -1.194 173.373 174.600 -0.055 0.000 1.661 340 S CA 0.617 58.810 58.200 -0.011 0.000 1.805 340 S CB -0.471 62.699 63.200 -0.049 0.000 0.331 340 S HN 0.626 nan 8.310 nan 0.000 1.611 341 L N -2.185 118.946 121.223 -0.153 0.000 3.079 341 L HA 0.794 5.134 4.340 0.000 0.000 0.278 341 L C 0.899 177.475 176.870 -0.490 0.000 1.026 341 L CA 0.184 54.861 54.840 -0.271 0.000 0.963 341 L CB 0.720 42.614 42.059 -0.275 0.000 1.526 341 L HN 2.196 nan 8.230 nan 0.000 0.397 342 G N -1.169 107.151 108.800 -0.800 0.000 2.155 342 G HA2 0.021 3.981 3.960 0.000 0.000 0.257 342 G HA3 0.021 3.981 3.960 0.000 0.000 0.257 342 G C 0.422 174.910 174.900 -0.687 0.000 0.983 342 G CA 0.531 44.752 45.100 -1.464 0.000 0.676 342 G HN 1.471 nan 8.290 nan 0.000 0.528 343 G N -0.662 107.879 108.800 -0.431 0.000 2.537 343 G HA2 0.636 4.596 3.960 0.000 0.000 0.297 343 G HA3 0.636 4.596 3.960 0.000 0.000 0.297 343 G C 0.833 175.583 174.900 -0.250 0.000 1.310 343 G CA -0.274 44.563 45.100 -0.438 0.000 1.027 343 G HN 0.666 nan 8.290 nan 0.000 0.505 344 F N -1.462 118.426 119.950 -0.103 0.000 2.502 344 F HA 0.292 4.819 4.527 0.000 0.000 0.298 344 F C 0.877 176.622 175.800 -0.093 0.000 1.111 344 F CA 0.035 57.965 58.000 -0.117 0.000 1.445 344 F CB -0.135 38.739 39.000 -0.210 0.000 1.081 344 F HN 0.187 nan 8.300 nan 0.000 0.558 345 E N 0.925 121.171 120.200 0.077 0.000 2.191 345 E HA 0.307 4.657 4.350 0.000 0.000 0.278 345 E C -0.491 176.064 176.600 -0.076 0.000 0.972 345 E CA -0.776 55.653 56.400 0.047 0.000 0.804 345 E CB 1.632 31.378 29.700 0.076 0.000 1.110 345 E HN 0.015 nan 8.360 nan 0.000 0.394 346 S N 2.714 118.302 115.700 -0.187 0.000 2.531 346 S HA 0.251 4.722 4.470 0.000 0.000 0.279 346 S C -0.181 174.335 174.600 -0.141 0.000 1.305 346 S CA -0.269 57.729 58.200 -0.337 0.000 1.058 346 S CB 0.129 62.714 63.200 -1.025 0.000 0.899 346 S HN 0.280 nan 8.310 nan 0.000 0.493 347 L N 1.987 123.247 121.223 0.061 0.000 2.370 347 L HA 0.871 5.212 4.340 0.000 0.000 0.266 347 L C -0.107 176.962 176.870 0.332 0.000 1.002 347 L CA -0.935 54.008 54.840 0.171 0.000 0.818 347 L CB 1.904 44.004 42.059 0.069 0.000 1.325 347 L HN 0.667 nan 8.230 nan 0.000 0.418 348 A N 1.529 124.519 122.820 0.284 0.000 2.384 348 A HA 0.905 5.225 4.320 0.000 0.000 0.312 348 A C -1.098 176.573 177.584 0.145 0.000 1.113 348 A CA -0.418 51.761 52.037 0.237 0.000 0.779 348 A CB 2.432 21.548 19.000 0.194 0.000 1.307 348 A HN 0.732 nan 8.150 nan 0.000 0.436 349 E N 0.324 120.596 120.200 0.119 0.000 2.380 349 E HA 0.320 4.670 4.350 0.000 0.000 0.281 349 E C -2.279 174.343 176.600 0.036 0.000 0.999 349 E CA -0.462 55.986 56.400 0.081 0.000 0.800 349 E CB 1.837 31.594 29.700 0.095 0.000 1.228 349 E HN 0.592 nan 8.360 nan 0.000 0.436 350 L N 5.496 126.734 121.223 0.025 0.000 2.387 350 L HA 0.326 4.666 4.340 0.000 0.000 0.259 350 L C -2.024 174.841 176.870 -0.008 0.000 1.050 350 L CA -1.947 52.882 54.840 -0.018 0.000 0.922 350 L CB 1.241 43.295 42.059 -0.009 0.000 1.280 350 L HN 0.320 nan 8.230 nan 0.000 0.449 351 P HA -0.245 nan 4.420 nan 0.000 0.217 351 P C 1.386 178.707 177.300 0.036 0.000 1.151 351 P CA 1.603 64.711 63.100 0.013 0.000 0.849 351 P CB 0.297 31.921 31.700 -0.128 0.000 0.787 352 A N -0.474 122.338 122.820 -0.013 0.000 2.019 352 A HA -0.143 4.177 4.320 0.000 0.000 0.219 352 A C 1.954 179.548 177.584 0.017 0.000 1.164 352 A CA 1.635 53.674 52.037 0.003 0.000 0.644 352 A CB -1.314 17.675 19.000 -0.019 0.000 0.805 352 A HN 0.411 nan 8.150 nan 0.000 0.449 353 I N -6.214 114.367 120.570 0.017 0.000 4.154 353 I HA 0.352 4.522 4.170 0.000 0.000 0.334 353 I C 1.239 177.371 176.117 0.024 0.000 1.371 353 I CA 0.226 61.535 61.300 0.016 0.000 1.110 353 I CB 0.291 38.296 38.000 0.007 0.000 1.085 353 I HN 0.190 nan 8.210 nan 0.000 0.398 354 M N 0.246 119.872 119.600 0.042 0.000 3.091 354 M HA 0.165 4.645 4.480 0.000 0.000 0.175 354 M C 1.800 178.140 176.300 0.067 0.000 1.971 354 M CA 0.626 55.956 55.300 0.051 0.000 1.514 354 M CB 0.105 32.739 32.600 0.058 0.000 1.093 354 M HN -0.081 nan 8.290 nan 0.000 0.602 355 T N -0.680 113.948 114.554 0.125 0.000 2.995 355 T HA -0.074 4.276 4.350 0.000 0.000 0.269 355 T C 0.653 175.375 174.700 0.037 0.000 1.091 355 T CA 1.513 63.706 62.100 0.154 0.000 1.128 355 T CB -0.110 68.937 68.868 0.299 0.000 0.891 355 T HN 0.284 nan 8.240 nan 0.000 0.492 356 H N -1.087 117.963 119.070 -0.033 0.000 2.916 356 H HA 0.605 5.161 4.556 0.000 0.000 0.262 356 H C 1.689 176.978 175.328 -0.065 0.000 1.178 356 H CA 0.105 56.111 56.048 -0.070 0.000 1.090 356 H CB 0.161 29.899 29.762 -0.041 0.000 1.657 356 H HN 0.266 nan 8.280 nan 0.000 0.601 357 A N 0.504 123.340 122.820 0.027 0.000 2.032 357 A HA -0.212 4.108 4.320 0.000 0.000 0.221 357 A C 2.136 179.699 177.584 -0.035 0.000 1.165 357 A CA 1.970 54.005 52.037 -0.003 0.000 0.645 357 A CB -0.517 18.481 19.000 -0.003 0.000 0.807 357 A HN 0.447 nan 8.150 nan 0.000 0.453 358 S N -1.292 114.362 115.700 -0.078 0.000 2.603 358 S HA 0.275 4.745 4.470 0.000 0.000 0.220 358 S C 0.257 174.794 174.600 -0.105 0.000 0.967 358 S CA 0.047 58.189 58.200 -0.096 0.000 0.920 358 S CB -0.344 62.775 63.200 -0.136 0.000 0.773 358 S HN 0.110 nan 8.310 nan 0.000 0.529 359 V N 3.095 122.955 119.914 -0.089 0.000 2.383 359 V HA 0.309 4.429 4.120 0.000 0.000 0.275 359 V C 0.120 176.175 176.094 -0.064 0.000 1.036 359 V CA -0.954 61.295 62.300 -0.086 0.000 0.889 359 V CB 0.962 32.764 31.823 -0.036 0.000 0.985 359 V HN 0.342 nan 8.190 nan 0.000 0.459 360 L N 4.929 126.102 121.223 -0.082 0.000 2.559 360 L HA 0.002 4.342 4.340 0.000 0.000 0.282 360 L C 1.749 178.590 176.870 -0.047 0.000 1.232 360 L CA 0.705 55.508 54.840 -0.061 0.000 0.885 360 L CB -0.234 41.785 42.059 -0.067 0.000 1.131 360 L HN 0.758 nan 8.230 nan 0.000 0.498 361 K N 3.151 123.532 120.400 -0.031 0.000 2.077 361 K HA -0.273 4.047 4.320 0.000 0.000 0.213 361 K C 1.523 178.110 176.600 -0.022 0.000 1.051 361 K CA 2.217 58.492 56.287 -0.021 0.000 0.929 361 K CB 0.037 32.528 32.500 -0.015 0.000 0.715 361 K HN 0.700 nan 8.250 nan 0.000 0.451 362 N N 0.957 119.641 118.700 -0.027 0.000 2.120 362 N HA -0.135 4.605 4.740 0.000 0.000 0.188 362 N C 1.218 176.708 175.510 -0.034 0.000 1.024 362 N CA 1.600 54.635 53.050 -0.025 0.000 0.852 362 N CB -0.488 37.985 38.487 -0.024 0.000 1.003 362 N HN 0.326 nan 8.380 nan 0.000 0.424 363 D N 0.871 121.237 120.400 -0.056 0.000 2.104 363 D HA -0.117 4.524 4.640 0.000 0.000 0.194 363 D C 2.025 178.295 176.300 -0.049 0.000 0.994 363 D CA 0.884 54.836 54.000 -0.080 0.000 0.830 363 D CB -0.233 40.477 40.800 -0.151 0.000 0.959 363 D HN 0.292 nan 8.370 nan 0.000 0.452 364 R N 0.517 120.996 120.500 -0.034 0.000 2.091 364 R HA -0.116 4.224 4.340 0.000 0.000 0.238 364 R C 1.615 177.914 176.300 -0.002 0.000 1.136 364 R CA 1.236 57.329 56.100 -0.012 0.000 0.959 364 R CB -0.207 30.090 30.300 -0.005 0.000 0.856 364 R HN 0.259 nan 8.270 nan 0.000 0.437 365 D N 0.133 120.531 120.400 -0.003 0.000 2.149 365 D HA -0.073 4.567 4.640 0.000 0.000 0.201 365 D C 2.013 178.319 176.300 0.010 0.000 0.972 365 D CA 0.788 54.793 54.000 0.008 0.000 0.835 365 D CB -0.087 40.715 40.800 0.004 0.000 0.966 365 D HN -0.013 nan 8.370 nan 0.000 0.476 366 V N 1.256 121.170 119.914 0.001 0.000 2.407 366 V HA -0.198 3.923 4.120 0.000 0.000 0.248 366 V C 2.526 178.628 176.094 0.013 0.000 1.055 366 V CA 1.121 63.423 62.300 0.004 0.000 1.049 366 V CB -0.317 31.504 31.823 -0.003 0.000 0.662 366 V HN 0.203 nan 8.190 nan 0.000 0.455 367 L N -0.281 120.949 121.223 0.013 0.000 2.240 367 L HA 0.168 4.508 4.340 0.000 0.000 0.211 367 L C 1.842 178.739 176.870 0.046 0.000 1.106 367 L CA 1.112 55.967 54.840 0.024 0.000 0.793 367 L CB -0.391 41.675 42.059 0.013 0.000 0.927 367 L HN 0.568 nan 8.230 nan 0.000 0.446 368 G N 0.333 109.166 108.800 0.055 0.000 2.159 368 G HA2 -0.257 3.704 3.960 0.000 0.000 0.227 368 G HA3 -0.257 3.704 3.960 0.000 0.000 0.227 368 G C 0.223 175.200 174.900 0.128 0.000 0.986 368 G CA -0.349 44.821 45.100 0.116 0.000 0.651 368 G HN 0.242 nan 8.290 nan 0.000 0.523 369 I N 3.365 123.955 120.570 0.034 0.000 2.352 369 I HA 0.303 4.473 4.170 0.000 0.000 0.303 369 I C 1.374 177.488 176.117 -0.004 0.000 1.194 369 I CA 0.518 61.799 61.300 -0.032 0.000 1.518 369 I CB 0.049 38.004 38.000 -0.074 0.000 1.489 369 I HN 0.386 nan 8.210 nan 0.000 0.702 370 S N 2.498 118.218 115.700 0.035 0.000 2.713 370 S HA 0.244 4.714 4.470 0.000 0.000 0.277 370 S C 0.808 175.404 174.600 -0.007 0.000 1.168 370 S CA -0.773 57.458 58.200 0.052 0.000 0.994 370 S CB 1.140 64.431 63.200 0.152 0.000 1.054 370 S HN 0.474 nan 8.310 nan 0.000 0.555 371 D N 0.094 120.500 120.400 0.009 0.000 2.363 371 D HA 0.072 4.712 4.640 0.000 0.000 0.226 371 D C 0.671 176.956 176.300 -0.025 0.000 1.020 371 D CA 0.672 54.666 54.000 -0.010 0.000 0.892 371 D CB 0.036 40.840 40.800 0.006 0.000 0.900 371 D HN 0.558 nan 8.370 nan 0.000 0.531 372 T N 0.156 114.697 114.554 -0.021 0.000 3.040 372 T HA 0.169 4.519 4.350 0.000 0.000 0.266 372 T C 0.493 175.066 174.700 -0.212 0.000 1.005 372 T CA -0.316 61.768 62.100 -0.028 0.000 0.906 372 T CB 0.674 69.598 68.868 0.094 0.000 1.082 372 T HN 0.048 nan 8.240 nan 0.000 0.531 373 L N 2.386 123.399 121.223 -0.351 0.000 2.313 373 L HA 0.549 4.889 4.340 0.000 0.000 0.282 373 L C -1.053 175.521 176.870 -0.494 0.000 1.092 373 L CA -0.320 54.127 54.840 -0.656 0.000 0.831 373 L CB 0.435 42.103 42.059 -0.651 0.000 1.159 373 L HN 0.118 nan 8.230 nan 0.000 0.442 374 I N 5.413 125.573 120.570 -0.684 0.000 2.404 374 I HA 0.430 4.600 4.170 0.000 0.000 0.293 374 I C -0.129 175.785 176.117 -0.339 0.000 0.992 374 I CA -0.510 60.468 61.300 -0.538 0.000 1.149 374 I CB 1.715 39.232 38.000 -0.804 0.000 1.315 374 I HN 0.573 nan 8.210 nan 0.000 0.446 375 R N 6.910 127.352 120.500 -0.096 0.000 2.393 375 R HA 0.713 5.054 4.340 0.000 0.000 0.310 375 R C -1.713 174.679 176.300 0.153 0.000 0.968 375 R CA -0.471 55.664 56.100 0.058 0.000 0.867 375 R CB 0.941 31.294 30.300 0.089 0.000 1.124 375 R HN 0.637 nan 8.270 nan 0.000 0.450 376 L N 2.441 123.808 121.223 0.239 0.000 2.346 376 L HA 0.410 4.750 4.340 0.000 0.000 0.274 376 L C -0.290 176.740 176.870 0.266 0.000 1.007 376 L CA -0.818 54.217 54.840 0.324 0.000 0.818 376 L CB 2.200 44.513 42.059 0.424 0.000 1.284 376 L HN 0.614 nan 8.230 nan 0.000 0.424 377 S N 2.220 118.065 115.700 0.241 0.000 2.532 377 S HA 0.441 4.912 4.470 0.000 0.000 0.318 377 S C -0.507 174.181 174.600 0.146 0.000 1.083 377 S CA -0.605 57.665 58.200 0.117 0.000 1.131 377 S CB 0.557 63.744 63.200 -0.022 0.000 0.973 377 S HN 0.288 nan 8.310 nan 0.000 0.468 378 V N 5.598 125.635 119.914 0.206 0.000 2.508 378 V HA 0.445 4.565 4.120 0.000 0.000 0.281 378 V C 1.462 177.685 176.094 0.216 0.000 1.041 378 V CA 0.137 62.543 62.300 0.177 0.000 1.016 378 V CB 0.549 32.510 31.823 0.229 0.000 0.984 378 V HN 0.889 nan 8.190 nan 0.000 0.478 379 G N 3.507 112.330 108.800 0.039 0.000 2.574 379 G HA2 0.472 4.432 3.960 0.000 0.000 0.248 379 G HA3 0.472 4.432 3.960 0.000 0.000 0.248 379 G C 0.365 175.244 174.900 -0.035 0.000 1.422 379 G CA -0.746 44.394 45.100 0.067 0.000 1.051 379 G HN 0.623 nan 8.290 nan 0.000 0.560 380 L N -0.066 121.103 121.223 -0.092 0.000 2.769 380 L HA 0.249 4.589 4.340 0.000 0.000 0.240 380 L C 0.412 177.220 176.870 -0.103 0.000 1.163 380 L CA -0.090 54.661 54.840 -0.148 0.000 0.962 380 L CB -0.117 41.833 42.059 -0.182 0.000 1.258 380 L HN 0.372 nan 8.230 nan 0.000 0.513 381 E N 0.459 120.603 120.200 -0.094 0.000 2.435 381 E HA -0.002 4.348 4.350 0.000 0.000 0.256 381 E C -0.366 176.188 176.600 -0.076 0.000 1.245 381 E CA -0.006 56.340 56.400 -0.090 0.000 0.989 381 E CB 0.285 29.921 29.700 -0.108 0.000 0.983 381 E HN 0.047 nan 8.360 nan 0.000 0.480 382 D N 1.113 121.474 120.400 -0.065 0.000 2.458 382 D HA -0.063 4.577 4.640 0.000 0.000 0.243 382 D C 0.910 177.181 176.300 -0.048 0.000 1.146 382 D CA 0.287 54.255 54.000 -0.053 0.000 0.877 382 D CB 0.553 41.325 40.800 -0.046 0.000 1.176 382 D HN 0.459 nan 8.370 nan 0.000 0.461 383 E N 1.919 122.094 120.200 -0.042 0.000 2.086 383 E HA -0.351 3.999 4.350 0.000 0.000 0.200 383 E C 1.252 177.822 176.600 -0.049 0.000 1.012 383 E CA 1.351 57.728 56.400 -0.038 0.000 0.812 383 E CB 0.194 29.873 29.700 -0.034 0.000 0.743 383 E HN 0.430 nan 8.360 nan 0.000 0.453 384 E N 0.627 120.797 120.200 -0.050 0.000 2.085 384 E HA -0.190 4.161 4.350 0.000 0.000 0.194 384 E C 1.691 178.256 176.600 -0.059 0.000 0.994 384 E CA 1.757 58.123 56.400 -0.058 0.000 0.801 384 E CB -0.058 29.617 29.700 -0.042 0.000 0.743 384 E HN 0.361 nan 8.360 nan 0.000 0.453 385 D N -0.406 119.969 120.400 -0.042 0.000 2.123 385 D HA -0.112 4.528 4.640 0.000 0.000 0.200 385 D C 2.060 178.359 176.300 -0.003 0.000 0.976 385 D CA 0.696 54.680 54.000 -0.027 0.000 0.831 385 D CB -0.225 40.559 40.800 -0.028 0.000 0.974 385 D HN 0.236 nan 8.370 nan 0.000 0.469 386 L N 0.149 121.374 121.223 0.003 0.000 2.083 386 L HA -0.167 4.173 4.340 0.000 0.000 0.209 386 L C 2.318 179.250 176.870 0.103 0.000 1.083 386 L CA 0.466 55.376 54.840 0.116 0.000 0.752 386 L CB -0.342 41.764 42.059 0.079 0.000 0.899 386 L HN 0.021 nan 8.230 nan 0.000 0.433 387 L N -0.149 121.020 121.223 -0.089 0.000 2.027 387 L HA -0.176 4.164 4.340 0.000 0.000 0.206 387 L C 2.522 179.191 176.870 -0.336 0.000 1.074 387 L CA 1.666 56.292 54.840 -0.357 0.000 0.745 387 L CB -0.763 41.066 42.059 -0.384 0.000 0.898 387 L HN 0.212 nan 8.230 nan 0.000 0.433 388 E N -0.905 119.203 120.200 -0.154 0.000 2.110 388 E HA -0.262 4.088 4.350 0.000 0.000 0.193 388 E C 1.790 178.374 176.600 -0.026 0.000 0.988 388 E CA 1.358 57.709 56.400 -0.081 0.000 0.804 388 E CB -0.020 29.658 29.700 -0.037 0.000 0.745 388 E HN 0.422 nan 8.360 nan 0.000 0.458 389 D N 0.046 120.455 120.400 0.015 0.000 2.117 389 D HA -0.102 4.538 4.640 0.000 0.000 0.198 389 D C 1.812 178.132 176.300 0.034 0.000 0.982 389 D CA 0.830 54.865 54.000 0.058 0.000 0.828 389 D CB 0.043 40.946 40.800 0.171 0.000 0.967 389 D HN 0.088 nan 8.370 nan 0.000 0.464 390 L N -0.017 121.222 121.223 0.026 0.000 2.093 390 L HA -0.100 4.241 4.340 0.000 0.000 0.208 390 L C 2.136 179.153 176.870 0.246 0.000 1.085 390 L CA 1.176 56.077 54.840 0.101 0.000 0.755 390 L CB -0.413 41.709 42.059 0.106 0.000 0.904 390 L HN 0.064 nan 8.230 nan 0.000 0.435 391 D N -0.414 120.084 120.400 0.163 0.000 2.097 391 D HA -0.254 4.386 4.640 0.000 0.000 0.195 391 D C 2.206 178.656 176.300 0.250 0.000 0.989 391 D CA 1.167 55.371 54.000 0.339 0.000 0.827 391 D CB 0.004 40.924 40.800 0.200 0.000 0.966 391 D HN 0.139 nan 8.370 nan 0.000 0.456 392 Q N 0.375 120.257 119.800 0.137 0.000 2.061 392 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 392 Q C 2.023 178.070 176.000 0.078 0.000 0.984 392 Q CA 2.030 57.887 55.803 0.091 0.000 0.846 392 Q CB -0.563 28.204 28.738 0.048 0.000 0.902 392 Q HN 0.309 nan 8.270 nan 0.000 0.421 393 A N 0.653 123.516 122.820 0.071 0.000 1.930 393 A HA -0.068 4.252 4.320 0.000 0.000 0.217 393 A C 2.345 180.044 177.584 0.193 0.000 1.175 393 A CA 1.082 53.143 52.037 0.040 0.000 0.627 393 A CB -0.582 18.296 19.000 -0.204 0.000 0.815 393 A HN 0.407 nan 8.150 nan 0.000 0.443 394 L N -0.798 120.604 121.223 0.299 0.000 2.093 394 L HA -0.158 4.182 4.340 0.000 0.000 0.208 394 L C 2.513 179.249 176.870 -0.224 0.000 1.085 394 L CA 1.461 56.418 54.840 0.194 0.000 0.755 394 L CB -0.381 41.871 42.059 0.322 0.000 0.904 394 L HN 0.308 nan 8.230 nan 0.000 0.435 395 K N 0.139 120.475 120.400 -0.107 0.000 2.044 395 K HA -0.223 4.098 4.320 0.000 0.000 0.210 395 K C 2.179 178.650 176.600 -0.215 0.000 1.049 395 K CA 1.684 57.806 56.287 -0.276 0.000 0.927 395 K CB -0.323 32.220 32.500 0.071 0.000 0.713 395 K HN 0.321 nan 8.250 nan 0.000 0.443 396 A N 0.844 123.627 122.820 -0.061 0.000 1.969 396 A HA -0.041 4.280 4.320 0.000 0.000 0.218 396 A C 2.229 179.761 177.584 -0.086 0.000 1.169 396 A CA 1.666 53.711 52.037 0.013 0.000 0.635 396 A CB -0.459 18.545 19.000 0.007 0.000 0.810 396 A HN 0.351 nan 8.150 nan 0.000 0.445 397 A N -0.064 122.638 122.820 -0.196 0.000 1.970 397 A HA 0.014 4.334 4.320 0.000 0.000 0.216 397 A C 1.064 178.264 177.584 -0.640 0.000 1.170 397 A CA 0.736 52.605 52.037 -0.281 0.000 0.645 397 A CB -0.870 18.098 19.000 -0.052 0.000 0.816 397 A HN 1.066 nan 8.150 nan 0.000 0.447 398 H N -0.816 117.858 119.070 -0.661 0.000 2.041 398 H HA -0.111 4.446 4.556 0.000 0.000 0.325 398 H C -2.270 172.834 175.328 -0.373 0.000 0.902 398 H CA 0.342 55.813 56.048 -0.962 0.000 1.073 398 H CB -2.068 27.401 29.762 -0.489 0.000 1.583 398 H HN 0.369 nan 8.280 nan 0.000 0.331 399 P HA 0.139 nan 4.420 nan 0.000 0.272 399 P C -2.369 174.900 177.300 -0.051 0.000 1.254 399 P CA -1.437 61.373 63.100 -0.484 0.000 0.795 399 P CB -0.141 31.248 31.700 -0.518 0.000 1.022 400 P HA 0.021 nan 4.420 nan 0.000 0.263 400 P C -1.320 176.031 177.300 0.084 0.000 1.195 400 P CA 0.543 63.667 63.100 0.041 0.000 0.762 400 P CB 0.640 32.343 31.700 0.006 0.000 0.799 401 S N 0.000 115.769 115.700 0.114 0.000 2.498 401 S HA 0.000 4.470 4.470 0.000 0.000 0.327 401 S CA 0.000 58.232 58.200 0.053 0.000 1.107 401 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517